Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_PW6B95D3_opt_tetrahydrofuran.com Output=Isavuconazole_GALJUC_2113413_PW6B95D3_opt_tetrahydrofuran.log Initial command: /opt/g16/l1.exe "/tmp/Gau-72301.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= 72303. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 19-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # PW6B95D3/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solvent=tetrahydrofuran) ---------------------------------------------------------------------- 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=20,74=-76,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=20/2; 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=20,74=-76,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=20/2; 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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 = 0.00936 SCF Done: E(RPW6B95D3) = -1797.55667970 A.U. after 14 cycles NFock= 14 Conv=0.33D-08 -V/T= 2.0076 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.31018 -24.91565 -24.90184 -19.32206 -14.57122 Alpha occ. eigenvalues -- -14.50486 -14.50303 -14.48725 -14.47274 -10.40467 Alpha occ. eigenvalues -- -10.40038 -10.39689 -10.39514 -10.37459 -10.36627 Alpha occ. eigenvalues -- -10.36033 -10.36022 -10.35768 -10.35523 -10.35314 Alpha occ. eigenvalues -- -10.34691 -10.34274 -10.34083 -10.33851 -10.33779 Alpha occ. eigenvalues -- -10.33175 -10.33154 -10.32880 -10.32863 -10.32523 Alpha occ. eigenvalues -- -10.30488 -8.09775 -6.03446 -6.03099 -6.02841 Alpha occ. eigenvalues -- -1.27209 -1.26451 -1.11587 -1.07575 -1.01730 Alpha occ. eigenvalues -- -0.94319 -0.93787 -0.91055 -0.90940 -0.87587 Alpha occ. eigenvalues -- -0.85578 -0.84248 -0.82879 -0.80506 -0.79448 Alpha occ. eigenvalues -- -0.78459 -0.76795 -0.75876 -0.70047 -0.68625 Alpha occ. eigenvalues -- -0.67071 -0.65923 -0.65287 -0.64988 -0.63016 Alpha occ. eigenvalues -- -0.61867 -0.61577 -0.58543 -0.58404 -0.56759 Alpha occ. eigenvalues -- -0.56178 -0.55833 -0.54480 -0.54082 -0.52271 Alpha occ. eigenvalues -- -0.51219 -0.50544 -0.50007 -0.49284 -0.48970 Alpha occ. eigenvalues -- -0.48281 -0.48008 -0.47170 -0.46522 -0.46328 Alpha occ. eigenvalues -- -0.45619 -0.45506 -0.45134 -0.44613 -0.44280 Alpha occ. eigenvalues -- -0.43374 -0.42757 -0.42546 -0.42240 -0.40503 Alpha occ. eigenvalues -- -0.40294 -0.39682 -0.39626 -0.38861 -0.38477 Alpha occ. eigenvalues -- -0.37982 -0.37791 -0.37211 -0.36568 -0.36075 Alpha occ. eigenvalues -- -0.35342 -0.35127 -0.32189 -0.31951 -0.30685 Alpha occ. eigenvalues -- -0.30547 -0.30238 -0.29943 -0.28863 -0.28366 Alpha occ. eigenvalues -- -0.27430 -0.25997 -0.24836 Alpha virt. eigenvalues -- -0.06053 -0.02956 -0.01612 -0.01037 0.00365 Alpha virt. eigenvalues -- 0.01611 0.01764 0.03989 0.04229 0.06335 Alpha virt. eigenvalues -- 0.08668 0.09394 0.10591 0.11091 0.11365 Alpha virt. eigenvalues -- 0.12664 0.13275 0.13707 0.14218 0.14906 Alpha virt. eigenvalues -- 0.15560 0.15770 0.16479 0.16534 0.17454 Alpha virt. eigenvalues -- 0.17694 0.18140 0.18393 0.18826 0.18942 Alpha virt. eigenvalues -- 0.19252 0.19930 0.20448 0.21287 0.22083 Alpha virt. eigenvalues -- 0.23095 0.23703 0.24137 0.24326 0.25251 Alpha virt. eigenvalues -- 0.26030 0.26746 0.27866 0.28030 0.28789 Alpha virt. eigenvalues -- 0.29558 0.30227 0.31245 0.31544 0.32801 Alpha virt. eigenvalues -- 0.33452 0.33535 0.34761 0.35460 0.36863 Alpha virt. eigenvalues -- 0.37841 0.39256 0.39641 0.40797 0.41309 Alpha virt. eigenvalues -- 0.44334 0.44487 0.45269 0.46124 0.48490 Alpha virt. eigenvalues -- 0.49541 0.50120 0.50526 0.51237 0.52009 Alpha virt. eigenvalues -- 0.52226 0.53010 0.53420 0.53883 0.54370 Alpha virt. eigenvalues -- 0.55009 0.55129 0.55935 0.56415 0.56647 Alpha virt. eigenvalues -- 0.57119 0.57889 0.58071 0.58665 0.58977 Alpha virt. eigenvalues -- 0.59346 0.59424 0.59888 0.60126 0.60628 Alpha virt. eigenvalues -- 0.61016 0.61364 0.62377 0.62648 0.63107 Alpha virt. eigenvalues -- 0.63761 0.63933 0.65570 0.65971 0.66654 Alpha virt. eigenvalues -- 0.66816 0.67218 0.68050 0.68329 0.69634 Alpha virt. eigenvalues -- 0.70088 0.70484 0.71126 0.71949 0.73169 Alpha virt. eigenvalues -- 0.73483 0.74142 0.75240 0.75911 0.76875 Alpha virt. eigenvalues -- 0.77427 0.78244 0.78855 0.79030 0.79451 Alpha virt. eigenvalues -- 0.79826 0.80243 0.80360 0.81188 0.81662 Alpha virt. eigenvalues -- 0.82072 0.82518 0.82897 0.83053 0.84374 Alpha virt. eigenvalues -- 0.84781 0.84873 0.85226 0.86009 0.86700 Alpha virt. eigenvalues -- 0.86985 0.87724 0.87951 0.88366 0.89316 Alpha virt. eigenvalues -- 0.89570 0.89691 0.90372 0.90637 0.92256 Alpha virt. eigenvalues -- 0.93117 0.93766 0.94188 0.94503 0.96009 Alpha virt. eigenvalues -- 0.96306 0.96608 0.96887 0.98805 0.99459 Alpha virt. eigenvalues -- 1.00681 1.01036 1.02267 1.02571 1.03307 Alpha virt. eigenvalues -- 1.04585 1.05164 1.06129 1.07821 1.10327 Alpha virt. eigenvalues -- 1.11137 1.11655 1.12876 1.13440 1.14214 Alpha virt. eigenvalues -- 1.14582 1.14862 1.17057 1.18203 1.18660 Alpha virt. eigenvalues -- 1.19928 1.20010 1.20857 1.21453 1.22131 Alpha virt. eigenvalues -- 1.23550 1.23913 1.25692 1.26473 1.27478 Alpha virt. eigenvalues -- 1.28108 1.29963 1.31050 1.31271 1.32661 Alpha virt. eigenvalues -- 1.33035 1.34083 1.35053 1.35476 1.36330 Alpha virt. eigenvalues -- 1.37115 1.37355 1.37541 1.37945 1.38274 Alpha virt. eigenvalues -- 1.38715 1.39388 1.40509 1.41048 1.41647 Alpha virt. eigenvalues -- 1.43859 1.43978 1.44751 1.46760 1.47119 Alpha virt. eigenvalues -- 1.47939 1.48970 1.49415 1.50092 1.50835 Alpha virt. eigenvalues -- 1.52295 1.52585 1.52897 1.54503 1.55691 Alpha virt. eigenvalues -- 1.57752 1.58728 1.59426 1.61143 1.63603 Alpha virt. eigenvalues -- 1.64257 1.66323 1.67069 1.68092 1.69903 Alpha virt. eigenvalues -- 1.70348 1.74276 1.75037 1.75310 1.76095 Alpha virt. eigenvalues -- 1.76773 1.77278 1.77615 1.79359 1.79773 Alpha virt. eigenvalues -- 1.80449 1.81257 1.81950 1.82576 1.83231 Alpha virt. eigenvalues -- 1.83717 1.85034 1.85638 1.86127 1.86915 Alpha virt. eigenvalues -- 1.87836 1.88107 1.89072 1.90503 1.91439 Alpha virt. eigenvalues -- 1.92106 1.92807 1.92983 1.93314 1.93706 Alpha virt. eigenvalues -- 1.93986 1.94650 1.95211 1.95761 1.96554 Alpha virt. eigenvalues -- 1.96955 1.97457 1.98044 1.98393 1.99176 Alpha virt. eigenvalues -- 2.00198 2.01705 2.02066 2.03169 2.04559 Alpha virt. eigenvalues -- 2.05793 2.06488 2.06674 2.07385 2.08512 Alpha virt. eigenvalues -- 2.09197 2.10313 2.10695 2.11164 2.11852 Alpha virt. eigenvalues -- 2.13040 2.13456 2.14807 2.16351 2.16519 Alpha virt. eigenvalues -- 2.17917 2.18551 2.20965 2.22620 2.23139 Alpha virt. eigenvalues -- 2.24225 2.24599 2.25150 2.26058 2.26970 Alpha virt. eigenvalues -- 2.27523 2.27947 2.28577 2.29298 2.29595 Alpha virt. eigenvalues -- 2.30469 2.31910 2.32678 2.33094 2.33852 Alpha virt. eigenvalues -- 2.34797 2.35326 2.36270 2.36889 2.37905 Alpha virt. eigenvalues -- 2.39440 2.39950 2.40262 2.40682 2.41131 Alpha virt. eigenvalues -- 2.41713 2.43636 2.44001 2.44395 2.46018 Alpha virt. eigenvalues -- 2.47172 2.48507 2.48649 2.49549 2.50359 Alpha virt. eigenvalues -- 2.50948 2.51783 2.52859 2.53267 2.54254 Alpha virt. eigenvalues -- 2.54829 2.56357 2.57386 2.58009 2.58671 Alpha virt. eigenvalues -- 2.59105 2.59523 2.61769 2.62269 2.62680 Alpha virt. eigenvalues -- 2.63788 2.64004 2.64517 2.65322 2.65921 Alpha virt. eigenvalues -- 2.66343 2.68547 2.69026 2.69733 2.70728 Alpha virt. eigenvalues -- 2.71793 2.72927 2.74080 2.75298 2.76046 Alpha virt. eigenvalues -- 2.76971 2.77476 2.80017 2.81878 2.81916 Alpha virt. eigenvalues -- 2.82411 2.83278 2.84553 2.86125 2.88240 Alpha virt. eigenvalues -- 2.89577 2.90761 2.91749 2.93465 2.95676 Alpha virt. eigenvalues -- 2.97061 2.97496 3.01734 3.02924 3.05297 Alpha virt. eigenvalues -- 3.05504 3.06056 3.07573 3.09107 3.12366 Alpha virt. eigenvalues -- 3.15677 3.17093 3.18806 3.19092 3.21260 Alpha virt. eigenvalues -- 3.23363 3.25330 3.26307 3.29475 3.32908 Alpha virt. eigenvalues -- 3.35813 3.36250 3.38250 3.39287 3.45404 Alpha virt. eigenvalues -- 3.46440 3.47457 3.48112 3.49702 3.51225 Alpha virt. eigenvalues -- 3.52167 3.57061 3.58968 3.78500 3.78997 Alpha virt. eigenvalues -- 3.83068 3.94284 4.04098 4.05184 4.07359 Alpha virt. eigenvalues -- 4.09292 4.10439 4.12493 4.13135 4.13923 Alpha virt. eigenvalues -- 4.17901 4.19349 4.25134 4.25884 4.30116 Alpha virt. eigenvalues -- 4.32355 4.36565 4.40603 4.41076 4.42595 Alpha virt. eigenvalues -- 4.44848 4.47241 4.52048 4.61984 4.63159 Alpha virt. eigenvalues -- 4.68447 4.76789 4.84074 4.89698 5.32386 Alpha virt. eigenvalues -- 5.82185 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.290001 -0.000073 0.000000 -0.000380 -0.000027 -0.000000 2 F -0.000073 9.124255 0.000000 0.000021 -0.001259 -0.000005 3 F 0.000000 0.000000 9.096643 0.000000 -0.000000 0.000000 4 O -0.000380 0.000021 0.000000 8.227282 -0.002853 0.004121 5 N -0.000027 -0.001259 -0.000000 -0.002853 6.727679 0.286708 6 N -0.000000 -0.000005 0.000000 0.004121 0.286708 6.787744 7 N -0.000000 0.000024 0.000000 -0.000000 -0.077654 -0.067156 8 N -0.084335 -0.000000 0.000000 -0.014252 0.000081 -0.000017 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.000000 -0.000002 -0.000000 0.000194 -0.114129 0.471596 11 C -0.000000 -0.000845 -0.000000 0.000003 0.379072 -0.105601 12 C 0.001358 -0.002293 0.000000 -0.054141 0.257814 -0.052734 13 C 0.000925 0.000487 -0.000033 0.223710 -0.050551 -0.001500 14 C -0.057944 -0.007509 0.000000 -0.048990 0.003609 0.000086 15 C 0.001099 0.000033 -0.000000 -0.006674 -0.000096 0.000000 16 C 0.315916 0.000174 -0.000000 -0.009783 0.000203 -0.000015 17 C 0.315755 -0.000000 0.000000 -0.000035 -0.000000 0.000000 18 C -0.079590 0.000000 0.000000 0.000417 -0.000001 -0.000002 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003693 -0.000000 -0.000000 0.000076 -0.000000 -0.000000 21 C 0.000252 -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 -0.000212 -0.060736 0.003652 -0.052791 -0.005214 -0.000530 27 C 0.000003 0.003016 -0.039059 -0.009528 0.000670 0.000229 28 C -0.000000 -0.000063 0.286367 0.000833 -0.000024 -0.000009 29 C 0.000000 0.002978 -0.043954 -0.000007 0.000026 0.000001 30 C -0.000001 -0.044583 0.003371 -0.000061 0.000007 0.000004 31 C -0.000034 0.267343 0.000132 0.003241 -0.001523 0.000057 32 H 0.000000 -0.000000 -0.000000 0.000002 0.005660 -0.049297 33 H -0.000000 0.006118 -0.000000 -0.000002 -0.046327 0.003418 34 H 0.000935 0.000002 -0.000000 0.285559 -0.000330 0.001104 35 H -0.002160 0.013847 -0.000000 0.003623 0.000052 -0.000003 36 H -0.028948 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000044 -0.000000 0.000000 0.000000 -0.000000 -0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H 0.000052 -0.000000 0.000000 0.000067 0.000000 -0.000001 41 H 0.000001 -0.000016 -0.000971 0.015746 -0.000069 0.000063 42 H -0.000000 -0.000019 -0.001095 0.000000 0.000000 0.000000 43 H 0.000000 -0.000279 -0.000019 0.000000 0.000000 0.000000 44 H 0.000794 0.009941 -0.000000 0.003577 -0.033583 0.003532 45 H -0.000747 0.000188 -0.000000 -0.003951 -0.031612 0.002931 46 H 0.000115 -0.000004 0.000000 0.012864 -0.000001 -0.000000 47 H 0.002437 -0.000001 -0.000000 0.000254 0.000001 0.000000 48 H -0.000245 0.000006 -0.000001 -0.000111 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.084335 -0.000000 -0.000000 -0.000000 0.001358 2 F 0.000024 -0.000000 0.000000 -0.000002 -0.000845 -0.002293 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 4 O -0.000000 -0.014252 -0.000000 0.000194 0.000003 -0.054141 5 N -0.077654 0.000081 0.000000 -0.114129 0.379072 0.257814 6 N -0.067156 -0.000017 -0.000000 0.471596 -0.105601 -0.052734 7 N 6.751249 0.000000 0.000000 0.458346 0.509550 0.006173 8 N 0.000000 6.953131 -0.000000 -0.000000 -0.000001 -0.008055 9 N 0.000000 -0.000000 6.707208 -0.000000 -0.000000 0.000000 10 C 0.458346 -0.000000 -0.000000 4.686085 -0.123500 0.008383 11 C 0.509550 -0.000001 -0.000000 -0.123500 4.692756 -0.035636 12 C 0.006173 -0.008055 0.000000 0.008383 -0.035636 5.010341 13 C -0.000011 -0.000840 -0.000000 0.000407 -0.004974 0.330717 14 C -0.000000 -0.063813 0.000000 0.000010 0.000075 -0.066070 15 C 0.000000 -0.005765 -0.000000 -0.000000 -0.000000 0.005457 16 C -0.000000 0.413021 0.000000 0.000000 -0.000010 -0.008615 17 C 0.000000 -0.104829 -0.000000 0.000000 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-0.000055 -0.000031 35 H 0.000006 0.001653 0.000064 0.005042 -0.003245 -0.003473 36 H 0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 0.000001 0.000099 0.000000 -0.000000 41 H 0.000010 -0.000023 -0.000018 0.000106 0.000004 -0.000001 42 H -0.005499 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.541289 -0.000000 -0.000000 0.000000 -0.000000 -0.000001 44 H -0.000000 0.542986 -0.020064 -0.000016 -0.000007 -0.000009 45 H -0.000000 -0.020064 0.539852 -0.000009 0.000000 -0.000002 46 H 0.000000 -0.000016 -0.000009 0.561534 -0.026846 -0.026108 47 H -0.000000 -0.000007 0.000000 -0.026846 0.567437 -0.026009 48 H -0.000001 -0.000009 -0.000002 -0.026108 -0.026009 0.562568 Mulliken charges: 1 1 S 0.321315 2 F -0.310746 3 F -0.305034 4 O -0.577932 5 N -0.296331 6 N -0.284723 7 N -0.509294 8 N -0.514007 9 N -0.511083 10 C 0.203573 11 C 0.288686 12 C -0.057510 13 C 0.220693 14 C -0.139437 15 C -0.319939 16 C 0.060786 17 C -0.361461 18 C 0.257693 19 C 0.257994 20 C 0.067963 21 C -0.130046 22 C -0.091141 23 C 0.047125 24 C -0.086475 25 C -0.121797 26 C -0.015459 27 C -0.153484 28 C 0.346928 29 C -0.154561 30 C -0.149010 31 C 0.311971 32 H 0.139185 33 H 0.160386 34 H 0.339464 35 H 0.144995 36 H 0.182101 37 H 0.134040 38 H 0.147807 39 H 0.147647 40 H 0.142902 41 H 0.154756 42 H 0.145785 43 H 0.148508 44 H 0.157600 45 H 0.160401 46 H 0.134860 47 H 0.131149 48 H 0.133156 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.321315 2 F -0.310746 3 F -0.305034 4 O -0.238468 5 N -0.296331 6 N -0.284723 7 N -0.509294 8 N -0.514007 9 N -0.511083 10 C 0.342758 11 C 0.449072 12 C 0.260491 13 C 0.220693 14 C 0.005558 15 C 0.079227 16 C 0.060786 17 C -0.179360 18 C 0.257693 19 C 0.257994 20 C 0.067963 21 C 0.003993 22 C 0.056666 23 C 0.047125 24 C 0.061172 25 C 0.021105 26 C -0.015459 27 C 0.001272 28 C 0.346928 29 C -0.008776 30 C -0.000501 31 C 0.311971 Electronic spatial extent (au): = 100056.7700 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.2679 Y= 0.6033 Z= -2.1904 Tot= 10.5163 Quadrupole moment (field-independent basis, Debye-Ang): XX= -193.8505 YY= -198.2188 ZZ= -221.6433 XY= -83.2985 XZ= -78.5025 YZ= 4.3674 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.7203 YY= 6.3521 ZZ= -17.0725 XY= -83.2985 XZ= -78.5025 YZ= 4.3674 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -258.1245 YYY= -5165.5043 ZZZ= -3780.8609 XYY= -870.0721 XXY= -1605.4176 XXZ= -1164.6936 XZZ= -889.7799 YZZ= -1428.6396 YYZ= -1083.0065 XYZ= -482.5407 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3578.2902 YYYY= -95501.9531 ZZZZ= -57505.4169 XXXY= -1811.6958 XXXZ= -2362.3891 YYYX= -10293.7592 YYYZ= -25798.4953 ZZZX= -11083.4901 ZZZY= -22408.8586 XXYY= -15307.6847 XXZZ= -10355.7202 YYZZ= -20398.3307 XXYZ= -8051.1485 YYXZ= -4271.1867 ZZXY= -4728.3485 N-N= 3.133271625043D+03 E-N=-1.047007741366D+04 KE= 1.783988555060D+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 0.000760493 -0.000546394 0.000541016 2 9 0.001289096 -0.000586112 -0.000763723 3 9 0.002299888 -0.000909939 -0.001450395 4 8 0.002977384 0.000326586 0.000500916 5 7 0.000072229 0.002151005 -0.001626583 6 7 -0.000026258 0.001406994 -0.001157101 7 7 0.002698526 0.000290011 0.000365764 8 7 0.001681488 -0.000060825 -0.000729252 9 7 0.000971916 -0.000586781 0.000863128 10 6 0.002816314 0.000497068 0.000513743 11 6 -0.003940830 -0.003410151 0.001081170 12 6 -0.002447416 -0.001241177 0.000377677 13 6 -0.002051661 0.000470989 -0.000803909 14 6 -0.000044418 0.000453048 0.000065883 15 6 0.000229854 0.000204581 -0.000170423 16 6 -0.001448849 0.000442492 0.000614109 17 6 -0.000173615 -0.000016076 -0.000168872 18 6 -0.000248401 0.000344371 -0.000193150 19 6 -0.001429564 0.000917224 -0.001429764 20 6 -0.000290104 0.000063768 -0.000249045 21 6 -0.000767555 0.000468745 0.000770690 22 6 -0.000172081 -0.000061152 0.001350362 23 6 -0.000267868 0.000175126 -0.000171555 24 6 0.001388122 -0.000589859 -0.000691268 25 6 0.000431740 -0.000150382 -0.000304296 26 6 -0.000066416 0.000058208 0.000551273 27 6 0.000578568 0.000168700 -0.000326952 28 6 -0.002729670 0.000917474 0.001864814 29 6 0.000512166 -0.000037532 -0.000438983 30 6 -0.000197484 0.000284949 -0.000063218 31 6 -0.001144602 0.000493412 0.000657774 32 1 0.000365551 0.000082358 0.000074481 33 1 -0.000042018 -0.000089068 0.000286735 34 1 -0.001303601 -0.001290576 0.000872630 35 1 0.000309004 -0.000411823 0.000120770 36 1 -0.000296981 0.000221492 0.000077530 37 1 0.000220569 -0.000330316 0.000079987 38 1 -0.000468944 0.000227967 -0.000135915 39 1 -0.000127397 0.000056538 -0.000399146 40 1 0.000317329 -0.000223531 0.000119774 41 1 -0.000101564 -0.000254996 -0.000431931 42 1 -0.000335049 0.000136185 -0.000048254 43 1 0.000151924 -0.000079405 -0.000195155 44 1 0.000545332 -0.000166973 0.000298882 45 1 -0.000419740 0.000251061 -0.000128532 46 1 -0.000050368 -0.000368572 0.000085776 47 1 0.000188588 0.000357982 0.000053764 48 1 -0.000213626 -0.000056697 -0.000111227 ------------------------------------------------------------------- Cartesian Forces: Max 0.003940830 RMS 0.000954655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004081520 RMS 0.000609545 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=-5.29983201D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05353304 RMS(Int)= 0.00040489 Iteration 2 RMS(Cart)= 0.00092949 RMS(Int)= 0.00000511 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00042 0.00000 -0.00136 -0.00136 3.27653 R2 3.23835 -0.00075 0.00000 -0.00229 -0.00229 3.23606 R3 2.56660 -0.00160 0.00000 -0.00299 -0.00299 2.56361 R4 2.53121 0.00286 0.00000 0.00498 0.00498 2.53619 R5 2.64683 0.00212 0.00000 0.00465 0.00465 2.65147 R6 1.83137 0.00149 0.00000 0.00277 0.00277 1.83414 R7 2.54717 0.00154 0.00000 0.00251 0.00251 2.54968 R8 2.54392 -0.00267 0.00000 -0.00496 -0.00496 2.53895 R9 2.71738 0.00211 0.00000 0.00528 0.00528 2.72265 R10 2.49112 0.00033 0.00000 0.00057 0.00057 2.49170 R11 2.56333 -0.00008 0.00000 0.00013 0.00013 2.56346 R12 2.48332 0.00408 0.00000 0.00654 0.00654 2.48986 R13 2.45687 0.00043 0.00000 0.00067 0.00067 2.45754 R14 2.60013 0.00023 0.00000 0.00053 0.00053 2.60066 R15 2.18950 0.00143 0.00000 0.00111 0.00111 2.19061 R16 2.03510 0.00038 0.00000 0.00104 0.00104 2.03614 R17 2.03633 -0.00011 0.00000 -0.00031 -0.00031 2.03602 R18 2.92365 -0.00012 0.00000 -0.00042 -0.00042 2.92323 R19 2.05484 -0.00057 0.00000 -0.00162 -0.00162 2.05322 R20 2.05564 -0.00026 0.00000 -0.00075 -0.00075 2.05489 R21 2.95115 -0.00072 0.00000 -0.00270 -0.00270 2.94845 R22 2.86662 0.00069 0.00000 0.00224 0.00224 2.86885 R23 2.88938 -0.00002 0.00000 -0.00008 -0.00008 2.88930 R24 2.83258 -0.00016 0.00000 -0.00049 -0.00049 2.83209 R25 2.06074 -0.00051 0.00000 -0.00147 -0.00147 2.05927 R26 2.05591 0.00019 0.00000 0.00053 0.00053 2.05644 R27 2.05753 -0.00034 0.00000 -0.00098 -0.00098 2.05654 R28 2.05704 0.00008 0.00000 0.00022 0.00022 2.05726 R29 2.58322 0.00020 0.00000 0.00040 0.00040 2.58361 R30 2.03334 0.00019 0.00000 0.00051 0.00051 2.03385 R31 2.77040 -0.00023 0.00000 -0.00063 -0.00063 2.76978 R32 2.69879 -0.00079 0.00000 -0.00192 -0.00192 2.69687 R33 2.64111 0.00087 0.00000 0.00188 0.00187 2.64298 R34 2.64014 0.00104 0.00000 0.00224 0.00224 2.64238 R35 2.61006 -0.00018 0.00000 -0.00035 -0.00035 2.60970 R36 2.04337 -0.00029 0.00000 -0.00082 -0.00082 2.04255 R37 2.64153 0.00092 0.00000 0.00202 0.00202 2.64355 R38 2.04157 -0.00005 0.00000 -0.00015 -0.00015 2.04142 R39 2.63946 0.00076 0.00000 0.00166 0.00166 2.64112 R40 2.61238 -0.00033 0.00000 -0.00068 -0.00068 2.61170 R41 2.04165 0.00001 0.00000 0.00004 0.00004 2.04169 R42 2.04076 -0.00007 0.00000 -0.00018 -0.00018 2.04058 R43 2.62798 0.00066 0.00000 0.00141 0.00141 2.62939 R44 2.62573 0.00028 0.00000 0.00063 0.00063 2.62637 R45 2.61305 -0.00003 0.00000 -0.00008 -0.00008 2.61296 R46 2.03738 -0.00006 0.00000 -0.00017 -0.00017 2.03721 R47 2.61276 0.00001 0.00000 -0.00003 -0.00003 2.61273 R48 2.62203 -0.00001 0.00000 -0.00004 -0.00004 2.62199 R49 2.04021 0.00006 0.00000 0.00016 0.00016 2.04037 R50 2.60774 0.00043 0.00000 0.00089 0.00089 2.60863 R51 2.04088 -0.00009 0.00000 -0.00025 -0.00025 2.04063 A1 1.56068 0.00013 0.00000 0.00020 0.00020 1.56088 A2 1.86474 -0.00113 0.00000 -0.00703 -0.00703 1.85771 A3 1.91596 -0.00057 0.00000 -0.00301 -0.00301 1.91295 A4 2.11967 0.00128 0.00000 0.00544 0.00544 2.12511 A5 2.24492 -0.00071 0.00000 -0.00252 -0.00252 2.24240 A6 1.78092 0.00209 0.00000 0.00792 0.00793 1.78885 A7 1.78368 0.00087 0.00000 0.00499 0.00499 1.78867 A8 1.95956 -0.00090 0.00000 -0.00328 -0.00328 1.95628 A9 2.01601 -0.00215 0.00000 -0.00890 -0.00889 2.00712 A10 2.11951 0.00110 0.00000 0.00459 0.00459 2.12410 A11 2.14763 0.00105 0.00000 0.00431 0.00431 2.15194 A12 1.92816 -0.00024 0.00000 -0.00100 -0.00101 1.92715 A13 2.13674 -0.00008 0.00000 -0.00075 -0.00075 2.13599 A14 2.21824 0.00032 0.00000 0.00172 0.00172 2.21996 A15 1.97405 -0.00099 0.00000 -0.00426 -0.00425 1.96980 A16 1.88671 0.00005 0.00000 -0.00133 -0.00133 1.88539 A17 1.87851 0.00051 0.00000 0.00346 0.00347 1.88197 A18 1.92570 0.00060 0.00000 0.00344 0.00344 1.92914 A19 1.89643 0.00018 0.00000 0.00114 0.00115 1.89758 A20 1.90079 -0.00034 0.00000 -0.00249 -0.00249 1.89831 A21 1.92038 -0.00027 0.00000 -0.00522 -0.00524 1.91514 A22 1.92719 -0.00036 0.00000 -0.00424 -0.00428 1.92291 A23 1.86251 0.00049 0.00000 0.00652 0.00653 1.86904 A24 1.90328 -0.00005 0.00000 -0.00269 -0.00271 1.90056 A25 1.93791 -0.00017 0.00000 0.00058 0.00059 1.93850 A26 1.91250 0.00037 0.00000 0.00520 0.00520 1.91770 A27 1.93822 0.00044 0.00000 0.00064 0.00062 1.93884 A28 1.91928 -0.00113 0.00000 -0.00887 -0.00887 1.91041 A29 1.87950 0.00036 0.00000 0.00470 0.00471 1.88420 A30 1.91685 0.00039 0.00000 0.00008 0.00007 1.91691 A31 1.91403 -0.00040 0.00000 -0.00034 -0.00035 1.91368 A32 1.89514 0.00033 0.00000 0.00397 0.00398 1.89911 A33 1.91373 0.00036 0.00000 0.00298 0.00298 1.91670 A34 1.93112 -0.00046 0.00000 -0.00400 -0.00400 1.92713 A35 1.92708 0.00017 0.00000 0.00145 0.00145 1.92853 A36 1.90100 -0.00005 0.00000 -0.00111 -0.00110 1.89989 A37 1.89441 -0.00002 0.00000 0.00212 0.00211 1.89652 A38 1.89587 -0.00001 0.00000 -0.00142 -0.00142 1.89445 A39 1.98504 0.00045 0.00000 0.00188 0.00188 1.98691 A40 2.14216 0.00107 0.00000 0.00426 0.00426 2.14642 A41 2.15597 -0.00153 0.00000 -0.00612 -0.00612 2.14985 A42 1.92917 -0.00014 0.00000 -0.00072 -0.00073 1.92844 A43 2.11098 -0.00023 0.00000 -0.00147 -0.00147 2.10951 A44 2.24270 0.00037 0.00000 0.00230 0.00230 2.24499 A45 1.99028 0.00045 0.00000 0.00192 0.00192 1.99220 A46 2.08533 -0.00012 0.00000 -0.00052 -0.00052 2.08480 A47 2.20752 -0.00034 0.00000 -0.00139 -0.00139 2.20613 A48 2.11673 -0.00042 0.00000 -0.00170 -0.00170 2.11503 A49 2.09139 -0.00008 0.00000 -0.00036 -0.00036 2.09104 A50 2.07506 0.00049 0.00000 0.00206 0.00206 2.07712 A51 2.10858 -0.00027 0.00000 -0.00107 -0.00108 2.10751 A52 2.09496 0.00037 0.00000 0.00200 0.00200 2.09696 A53 2.07946 -0.00009 0.00000 -0.00088 -0.00088 2.07859 A54 2.09217 -0.00054 0.00000 -0.00223 -0.00223 2.08994 A55 2.10305 -0.00028 0.00000 -0.00227 -0.00227 2.10078 A56 2.08792 0.00081 0.00000 0.00451 0.00451 2.09243 A57 2.09470 -0.00036 0.00000 -0.00151 -0.00151 2.09318 A58 2.09839 -0.00071 0.00000 -0.00292 -0.00292 2.09547 A59 2.09010 0.00107 0.00000 0.00443 0.00443 2.09453 A60 2.09331 -0.00075 0.00000 -0.00324 -0.00324 2.09007 A61 2.08816 0.00080 0.00000 0.00428 0.00428 2.09244 A62 2.10172 -0.00005 0.00000 -0.00104 -0.00104 2.10068 A63 2.10710 -0.00000 0.00000 0.00008 0.00008 2.10717 A64 2.07833 0.00041 0.00000 0.00250 0.00250 2.08084 A65 2.09773 -0.00041 0.00000 -0.00258 -0.00258 2.09515 A66 2.10060 0.00076 0.00000 0.00297 0.00296 2.10357 A67 2.13658 -0.00020 0.00000 -0.00086 -0.00086 2.13572 A68 2.04600 -0.00056 0.00000 -0.00211 -0.00211 2.04389 A69 2.09019 0.00006 0.00000 0.00029 0.00029 2.09048 A70 2.08740 0.00031 0.00000 0.00198 0.00197 2.08937 A71 2.10555 -0.00036 0.00000 -0.00220 -0.00221 2.10333 A72 2.07184 -0.00047 0.00000 -0.00184 -0.00184 2.07000 A73 2.07432 0.00004 0.00000 0.00023 0.00023 2.07455 A74 2.13702 0.00043 0.00000 0.00161 0.00161 2.13863 A75 2.06503 -0.00029 0.00000 -0.00143 -0.00143 2.06360 A76 2.09480 0.00050 0.00000 0.00293 0.00293 2.09773 A77 2.12333 -0.00021 0.00000 -0.00148 -0.00148 2.12184 A78 2.07739 0.00003 0.00000 0.00015 0.00015 2.07755 A79 2.12432 -0.00026 0.00000 -0.00160 -0.00160 2.12272 A80 2.08146 0.00023 0.00000 0.00145 0.00145 2.08291 A81 2.07659 -0.00040 0.00000 -0.00167 -0.00167 2.07492 A82 2.05562 0.00005 0.00000 0.00013 0.00013 2.05574 A83 2.15071 0.00034 0.00000 0.00149 0.00149 2.15220 A84 3.13958 0.00009 0.00000 0.00529 0.00529 3.14487 A85 3.14421 -0.00011 0.00000 -0.00601 -0.00601 3.13820 D1 -0.00065 -0.00002 0.00000 -0.00156 -0.00156 -0.00221 D2 3.13545 0.00006 0.00000 0.00408 0.00410 3.13955 D3 0.00628 0.00002 0.00000 0.00110 0.00111 0.00739 D4 -3.10944 -0.00008 0.00000 -0.00296 -0.00295 -3.11239 D5 1.14841 0.00059 0.00000 0.03802 0.03803 1.18644 D6 -0.95341 0.00106 0.00000 0.04746 0.04745 -0.90597 D7 -3.03071 0.00052 0.00000 0.03969 0.03969 -2.99102 D8 0.00644 0.00002 0.00000 0.00070 0.00070 0.00715 D9 3.07641 -0.00004 0.00000 -0.00059 -0.00060 3.07582 D10 -0.00874 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-0.00068 0.00965 D29 3.14081 -0.00000 0.00000 -0.00009 -0.00008 3.14072 D30 1.20655 0.00051 0.00000 0.03564 0.03563 1.24219 D31 -2.96044 -0.00013 0.00000 0.02543 0.02543 -2.93501 D32 -0.85144 0.00019 0.00000 0.03050 0.03050 -0.82094 D33 -2.96093 0.00033 0.00000 0.03347 0.03346 -2.92747 D34 -0.84474 -0.00032 0.00000 0.02326 0.02326 -0.82148 D35 1.26426 -0.00000 0.00000 0.02833 0.02833 1.29259 D36 -0.87818 0.00038 0.00000 0.03318 0.03318 -0.84500 D37 1.23800 -0.00027 0.00000 0.02298 0.02298 1.26099 D38 -2.93618 0.00005 0.00000 0.02805 0.02805 -2.90813 D39 -0.96035 -0.00051 0.00000 -0.04229 -0.04229 -1.00264 D40 1.16495 -0.00050 0.00000 -0.04778 -0.04776 1.11718 D41 -3.05618 -0.00051 0.00000 -0.04521 -0.04521 -3.10138 D42 -3.07239 0.00008 0.00000 -0.03145 -0.03145 -3.10385 D43 -0.94709 0.00009 0.00000 -0.03693 -0.03693 -0.98402 D44 1.11497 0.00008 0.00000 -0.03437 -0.03437 1.08059 D45 1.08631 0.00009 0.00000 -0.03372 -0.03372 1.05259 D46 -3.07157 0.00011 0.00000 -0.03920 -0.03920 -3.11077 D47 -1.00951 0.00009 0.00000 -0.03664 -0.03664 -1.04615 D48 0.06410 0.00022 0.00000 0.02691 0.02693 0.09103 D49 -3.07967 0.00019 0.00000 0.02470 0.02471 -3.05496 D50 2.15691 0.00010 0.00000 0.02493 0.02493 2.18184 D51 -0.98687 0.00006 0.00000 0.02272 0.02272 -0.96415 D52 -2.02273 0.00017 0.00000 0.02536 0.02535 -1.99738 D53 1.11669 0.00013 0.00000 0.02314 0.02313 1.13982 D54 1.01117 -0.00028 0.00000 0.00268 0.00269 1.01386 D55 3.10837 -0.00039 0.00000 0.00070 0.00070 3.10907 D56 -1.07535 -0.00059 0.00000 -0.00272 -0.00272 -1.07807 D57 -1.11555 0.00059 0.00000 0.01339 0.01339 -1.10216 D58 0.98165 0.00048 0.00000 0.01140 0.01141 0.99305 D59 3.08112 0.00028 0.00000 0.00798 0.00798 3.08910 D60 3.08635 0.00019 0.00000 0.00868 0.00868 3.09503 D61 -1.09964 0.00007 0.00000 0.00670 0.00670 -1.09294 D62 0.99983 -0.00012 0.00000 0.00328 0.00327 1.00311 D63 2.30278 0.00008 0.00000 0.01743 0.01743 2.32021 D64 -0.84485 0.00017 0.00000 0.02366 0.02365 -0.82120 D65 -1.84243 0.00014 0.00000 0.01244 0.01245 -1.82998 D66 1.29313 0.00023 0.00000 0.01866 0.01867 1.31180 D67 0.25040 0.00009 0.00000 0.01449 0.01450 0.26490 D68 -2.89723 0.00018 0.00000 0.02071 0.02072 -2.87651 D69 -0.01062 -0.00002 0.00000 -0.00051 -0.00052 -0.01113 D70 -3.14018 -0.00002 0.00000 -0.00116 -0.00117 -3.14134 D71 3.10262 0.00008 0.00000 0.00386 0.00387 3.10649 D72 -0.02694 0.00007 0.00000 0.00321 0.00322 -0.02372 D73 2.88011 0.00009 0.00000 0.00723 0.00723 2.88734 D74 -0.26209 0.00010 0.00000 0.00782 0.00782 -0.25427 D75 -0.27411 0.00010 0.00000 0.00792 0.00792 -0.26618 D76 2.86688 0.00011 0.00000 0.00852 0.00852 2.87539 D77 3.13005 0.00004 0.00000 0.00176 0.00176 3.13181 D78 -0.03216 0.00010 0.00000 0.00459 0.00459 -0.02757 D79 -0.01094 0.00003 0.00000 0.00117 0.00117 -0.00977 D80 3.11003 0.00009 0.00000 0.00400 0.00400 3.11404 D81 -3.13320 -0.00005 0.00000 -0.00215 -0.00215 -3.13535 D82 0.00074 -0.00004 0.00000 -0.00181 -0.00181 -0.00108 D83 0.00780 -0.00004 0.00000 -0.00157 -0.00157 0.00622 D84 -3.14145 -0.00003 0.00000 -0.00124 -0.00124 3.14050 D85 0.00616 0.00001 0.00000 0.00029 0.00029 0.00645 D86 3.13793 0.00002 0.00000 0.00102 0.00102 3.13895 D87 -3.11500 -0.00006 0.00000 -0.00255 -0.00255 -3.11754 D88 0.01678 -0.00004 0.00000 -0.00182 -0.00182 0.01496 D89 3.14086 -0.00003 0.00000 -0.00129 -0.00129 3.13958 D90 0.00188 -0.00003 0.00000 -0.00138 -0.00138 0.00049 D91 0.00900 -0.00004 0.00000 -0.00198 -0.00198 0.00703 D92 -3.12998 -0.00004 0.00000 -0.00207 -0.00207 -3.13206 D93 3.13923 0.00002 0.00000 0.00089 0.00089 3.14012 D94 0.00003 0.00004 0.00000 0.00172 0.00172 0.00176 D95 -0.00497 0.00002 0.00000 0.00099 0.00099 -0.00398 D96 3.13901 0.00004 0.00000 0.00182 0.00182 3.14084 D97 0.00007 0.00001 0.00000 0.00050 0.00050 0.00057 D98 -3.13378 0.00000 0.00000 0.00014 0.00014 -3.13364 D99 3.13925 -0.00001 0.00000 -0.00033 -0.00033 3.13892 D100 0.00540 -0.00002 0.00000 -0.00069 -0.00069 0.00471 D101 3.13456 -0.00003 0.00000 -0.00166 -0.00167 3.13290 D102 -0.01707 0.00014 0.00000 0.00594 0.00595 -0.01112 D103 -0.00496 0.00000 0.00000 0.00044 0.00044 -0.00452 D104 3.12660 0.00018 0.00000 0.00804 0.00805 3.13465 D105 0.03258 0.00006 0.00000 0.00298 0.00298 0.03557 D106 -3.13462 0.00001 0.00000 0.00061 0.00061 -3.13401 D107 -3.11112 0.00002 0.00000 0.00084 0.00084 -3.11028 D108 0.00486 -0.00003 0.00000 -0.00153 -0.00153 0.00333 D109 -3.13947 -0.00002 0.00000 -0.00100 -0.00100 -3.14047 D110 -0.00047 0.00003 0.00000 0.00096 0.00096 0.00050 D111 0.01227 -0.00020 0.00000 -0.00871 -0.00870 0.00357 D112 -3.13192 -0.00016 0.00000 -0.00674 -0.00674 -3.13865 D113 -3.13798 0.00002 0.00000 0.00066 0.00067 -3.13731 D114 -0.00493 0.00007 0.00000 0.00310 0.00310 -0.00183 D115 0.00621 -0.00003 0.00000 -0.00130 -0.00130 0.00491 D116 3.13925 0.00002 0.00000 0.00114 0.00114 3.14039 D117 -0.00627 0.00000 0.00000 0.00023 0.00023 -0.00604 D118 3.12993 0.00003 0.00000 0.00145 0.00145 3.13138 D119 -3.13916 -0.00005 0.00000 -0.00227 -0.00227 -3.14143 D120 -0.00296 -0.00003 0.00000 -0.00105 -0.00105 -0.00401 D121 3.11709 -0.00003 0.00000 -0.00116 -0.00116 3.11592 D122 0.00082 0.00002 0.00000 0.00121 0.00121 0.00203 D123 -0.01925 -0.00006 0.00000 -0.00235 -0.00235 -0.02160 D124 -3.13552 -0.00000 0.00000 0.00003 0.00003 -3.13549 Item Value Threshold Converged? Maximum Force 0.004082 0.000002 NO RMS Force 0.000610 0.000001 NO Maximum Displacement 0.224217 0.000006 NO RMS Displacement 0.053507 0.000004 NO Predicted change in Energy=-2.744421D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.925709 8.052482 6.699823 2 9 0 -1.688134 11.058246 3.018122 3 9 0 2.339330 9.141988 -0.043522 4 8 0 1.143458 8.318204 4.519185 5 7 0 1.053469 11.283776 4.999135 6 7 0 2.318827 11.080264 5.420890 7 7 0 2.181675 12.986316 4.221443 8 7 0 -0.484369 7.330536 6.502238 9 7 0 3.618427 4.043511 11.997412 10 6 0 2.954193 12.127273 4.932369 11 6 0 0.994149 12.418830 4.282700 12 6 0 0.008807 10.322049 5.243206 13 6 0 0.037512 9.138021 4.248129 14 6 0 -1.285006 8.323154 4.394145 15 6 0 -1.286568 7.106475 3.468198 16 6 0 -1.443575 7.879531 5.816847 17 6 0 -2.178324 7.332545 8.062025 18 6 0 -0.877438 7.017459 7.783425 19 6 0 2.853409 4.548012 11.287473 20 6 0 0.080266 6.388872 8.697735 21 6 0 -0.164733 6.328008 10.073369 22 6 0 0.738426 5.723418 10.925380 23 6 0 1.916166 5.171555 10.410291 24 6 0 2.175526 5.233770 9.038357 25 6 0 1.262638 5.837571 8.194477 26 6 0 0.185954 9.629360 2.819398 27 6 0 1.219656 9.160521 2.014611 28 6 0 1.334191 9.610718 0.712259 29 6 0 0.453684 10.522886 0.160685 30 6 0 -0.577558 11.002845 0.955245 31 6 0 -0.689038 10.549510 2.254338 32 1 0 4.007598 12.279387 5.100185 33 1 0 0.076437 12.780205 3.849066 34 1 0 0.971596 7.900267 5.378154 35 1 0 -2.114934 8.980681 4.136526 36 1 0 -2.730671 7.164339 8.970305 37 1 0 -1.060576 6.770791 10.485309 38 1 0 0.544064 5.682072 11.987222 39 1 0 3.086069 4.807543 8.642710 40 1 0 1.454808 5.881750 7.132807 41 1 0 1.926564 8.450458 2.412448 42 1 0 0.579380 10.849595 -0.860710 43 1 0 -1.290559 11.723501 0.583262 44 1 0 -0.944514 10.840672 5.190988 45 1 0 0.141579 9.934698 6.250565 46 1 0 -0.431574 6.471504 3.691856 47 1 0 -2.198735 6.528334 3.602549 48 1 0 -1.225202 7.419511 2.427325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.911327 0.000000 3 F 8.624405 5.409823 0.000000 4 O 4.624274 4.216508 4.788217 0.000000 5 N 5.400691 3.389936 5.627530 3.005507 0.000000 6 N 6.189369 4.672207 5.798028 3.134253 1.349232 7 N 7.521333 4.487858 5.744009 4.791431 2.185473 8 N 2.553504 5.242512 7.355380 2.749147 4.500264 9 N 9.325343 12.569557 13.138290 8.962274 10.391167 10 C 7.368925 5.134040 5.835193 4.237745 2.080552 11 C 6.346083 3.262667 5.591369 4.110153 1.343557 12 C 3.985480 2.893544 5.896896 2.413926 1.440767 13 C 3.996232 2.859727 4.869975 1.403100 2.490069 14 C 2.842767 3.088151 5.787848 2.431686 3.820963 15 C 3.745012 3.997538 5.442667 2.911681 5.026866 16 C 1.733862 4.242275 7.088589 2.927303 4.300321 17 C 1.712450 6.289840 9.454268 4.955550 5.952983 18 C 2.537889 6.300262 8.724810 4.053544 5.448131 19 C 8.168601 11.462588 12.237660 7.933978 9.389009 20 C 3.974309 7.562295 9.438888 4.723663 6.211833 21 C 4.688028 8.629740 10.795384 6.043278 7.196632 22 C 6.058527 9.842424 11.600273 6.923605 8.132480 23 C 6.746189 10.113766 11.190425 6.723363 8.208782 24 C 6.279847 9.224729 9.888454 5.567927 7.360496 25 C 4.968105 7.921941 8.941089 4.435709 6.317841 26 C 5.217920 2.365040 3.615366 2.350579 2.870701 27 C 6.353189 3.614366 2.343059 2.643519 3.666499 28 C 7.511709 4.067775 1.342095 4.024880 4.610340 29 C 7.764247 3.610948 2.346112 4.932842 4.934501 30 C 6.871581 2.343482 3.601190 4.782349 4.369464 31 C 5.567781 1.356603 4.053676 3.669646 3.333075 32 H 8.276250 6.186076 6.251729 4.922583 3.119027 33 H 6.284191 2.601793 5.788744 4.636491 2.125217 34 H 4.118126 4.755706 5.727751 0.970585 3.405656 35 H 2.844187 2.397761 6.110589 3.347002 4.010875 36 H 2.445797 7.188732 10.529249 6.012716 6.860005 37 H 4.410369 8.633365 11.315398 6.545754 7.411770 38 H 6.753870 10.692554 12.646454 7.942295 8.970616 39 H 7.102528 9.669555 9.736306 5.753428 7.703811 40 H 4.908002 7.321532 7.931660 3.586680 5.821986 41 H 6.487258 4.498159 2.584643 2.251463 3.934582 42 H 8.790401 4.497832 2.584791 5.972386 5.895002 43 H 7.318635 2.555224 4.498130 5.745605 5.018741 44 H 3.738412 2.306872 6.408530 3.342722 2.055501 45 H 3.626683 3.880580 6.713720 2.571866 2.053688 46 H 4.215218 4.803234 5.363063 2.564273 5.203104 47 H 3.527694 4.595907 6.381148 3.900527 5.928028 48 H 4.641834 3.715338 4.666680 3.285434 5.170986 6 7 8 9 10 6 N 0.000000 7 N 2.256217 0.000000 8 N 4.804964 6.655649 0.000000 9 N 9.718822 11.937491 7.604894 0.000000 10 C 1.318548 1.356522 6.107117 10.756544 0.000000 11 C 2.200456 1.317577 5.744833 11.685444 2.085389 12 C 2.437756 3.586596 3.282915 9.902964 3.468537 13 C 3.217464 4.405397 2.936046 9.941246 4.232120 14 C 4.652254 5.813156 2.463811 10.008430 5.721172 15 C 5.709893 6.867941 3.146287 10.304767 6.733220 16 C 4.955516 6.462739 1.300474 8.862184 6.177861 17 C 6.422255 8.107082 2.302699 7.739984 7.689401 18 C 5.683666 7.594283 1.376212 6.842139 6.994291 19 C 8.796186 11.026557 6.463875 1.159219 9.891547 20 C 6.144757 8.244961 2.454741 5.376539 7.440880 21 C 7.099125 9.169718 3.722930 4.820080 8.353985 22 C 7.841740 9.988765 4.862329 3.502249 9.046279 23 C 7.743972 9.972102 5.069186 2.586335 8.914434 24 C 6.876634 9.127138 4.231238 3.500670 8.061379 25 C 6.024463 8.230077 2.853884 4.819825 7.284439 26 C 3.663608 4.149432 4.392862 11.279163 4.285715 27 C 4.061566 4.520209 5.137250 11.471452 4.508164 28 C 5.029938 4.942395 6.483074 12.789301 5.173663 29 C 5.608849 5.054127 7.161448 13.860231 5.620994 30 C 5.323253 4.713340 6.653094 13.710145 5.436462 31 C 4.399546 4.248355 5.333698 12.482378 4.788979 32 H 2.095875 2.146142 6.828956 10.749551 1.077480 33 H 3.223157 2.147831 6.087094 12.460781 3.143461 34 H 3.453873 5.354453 1.925615 8.105237 4.690095 35 H 5.071102 5.874791 3.313354 10.910573 6.019174 36 H 7.309600 8.976538 3.341384 7.695063 8.558815 37 H 7.459241 9.401115 4.063273 5.622952 8.697438 38 H 8.683719 10.786152 5.818949 3.483776 9.854963 39 H 7.093364 9.341191 4.867766 3.481548 8.207464 40 H 5.540915 7.712278 2.501402 5.632473 6.789451 41 H 4.015030 4.889943 4.877828 10.684340 4.574384 42 H 6.522068 5.741185 8.229723 14.862365 6.389989 43 H 6.069931 5.185314 7.415009 14.606958 6.090622 44 H 3.280191 3.913676 3.775204 10.646560 4.113653 45 H 2.596361 4.194246 2.690132 8.934249 3.802081 46 H 5.638699 7.039339 2.939212 9.554053 6.707459 47 H 6.665943 7.827934 3.462770 10.511301 7.724584 48 H 5.909542 6.768677 4.142664 11.244763 6.775368 11 12 13 14 15 11 C 0.000000 12 C 2.507980 0.000000 13 C 3.417611 1.546908 0.000000 14 C 4.688447 2.527932 1.560250 0.000000 15 C 5.838339 3.894684 2.547284 1.528949 0.000000 16 C 5.375997 2.899029 2.497657 1.498675 2.477583 17 C 7.086479 4.654720 4.766075 3.902905 4.685038 18 C 6.703188 4.261274 4.222822 3.654883 4.335492 19 C 10.699228 8.829747 8.862833 8.882350 9.210114 20 C 7.529152 5.235338 5.230549 4.911854 5.452637 21 C 8.483689 6.270005 6.470742 6.122844 6.744836 22 C 9.434996 7.346214 7.532362 7.315049 7.850033 23 C 9.535224 7.540847 7.565344 7.508268 7.886322 24 C 8.696955 6.707341 6.539156 6.564166 6.820542 25 C 7.660748 5.512952 5.288437 5.206836 5.517815 26 C 3.252011 2.527063 1.518131 2.519866 2.992359 27 C 3.976388 3.638562 2.527167 3.554813 3.551504 28 C 4.555126 4.774109 3.795682 4.698329 4.553549 29 C 4.569214 5.105906 4.335695 5.077799 5.063594 30 C 3.942998 4.381086 3.833923 4.416702 4.690344 31 C 3.231367 3.077671 2.548603 3.144934 3.699322 32 H 3.125475 4.454431 5.133786 6.645444 7.579616 33 H 1.077416 2.826788 3.664188 4.692115 5.847568 34 H 4.649510 2.609637 1.918724 2.497870 3.062244 35 H 4.637741 2.744865 2.161073 1.089721 2.155343 36 H 7.966028 5.600637 5.818694 4.937008 5.688757 37 H 8.636817 6.421422 6.761064 6.289872 7.028770 38 H 10.244323 8.203514 8.490803 8.244734 8.829151 39 H 9.017622 7.171886 6.881793 7.036769 7.154063 40 H 7.146240 5.037636 4.575303 4.579007 4.737558 41 H 4.484999 3.897927 2.722312 3.775911 3.639384 42 H 5.393440 6.153182 5.415103 6.121465 6.019315 43 H 4.403319 5.036616 4.677578 5.107369 5.444245 44 H 2.659697 1.086515 2.179995 2.662479 4.126649 45 H 3.281811 1.087401 2.157609 2.842273 4.216636 46 H 6.144304 4.174604 2.764017 2.156423 1.088221 47 H 6.734617 4.685859 3.496861 2.164001 1.088276 48 H 5.775910 4.228084 2.804113 2.165301 1.088657 16 17 18 19 20 16 C 0.000000 17 C 2.424845 0.000000 18 C 2.220610 1.367188 0.000000 19 C 7.713030 6.593594 5.682934 0.000000 20 C 3.583808 2.529007 1.465702 4.217324 0.000000 21 C 4.707510 3.018137 2.495423 3.708317 1.398606 22 C 5.958781 4.392667 3.762638 2.446598 2.416279 23 C 6.302438 5.191251 4.255821 1.427122 2.790204 24 C 5.520514 4.930933 3.751931 2.447103 2.416692 25 C 4.140811 3.754026 2.478109 3.709466 1.398286 26 C 3.834314 6.192763 5.709150 10.229550 6.713180 27 C 4.815675 7.173491 6.501517 10.484767 7.324234 28 C 6.063811 8.458540 7.849693 11.822612 8.701750 29 C 6.525265 8.918348 8.495061 12.855474 9.492668 30 C 5.842965 8.157198 7.911843 12.656671 9.037015 31 C 4.515482 6.804121 6.563663 11.408963 7.708444 32 H 7.041847 8.456321 7.664935 9.969395 7.941315 33 H 5.495380 7.246376 7.042606 11.437240 8.022391 34 H 2.454777 4.177017 3.159684 7.049744 3.754785 35 H 2.118191 4.257923 4.322674 9.770825 5.686916 36 H 3.480289 1.076268 2.205614 6.587593 2.928653 37 H 4.813578 2.727130 2.719295 4.572034 2.154717 38 H 6.844930 5.053972 4.634203 2.666236 3.396380 39 H 6.159569 5.867424 4.618602 2.667631 3.396834 40 H 3.758126 4.020934 2.674418 4.582159 2.143721 41 H 4.824285 7.072309 6.226018 9.739312 6.867590 42 H 7.583099 9.979467 9.567060 13.872977 10.559879 43 H 6.495377 8.717827 8.611611 13.536626 9.807248 44 H 3.067428 4.698095 4.619760 9.549288 5.758991 45 H 2.631451 3.928682 3.449397 7.857534 4.308746 46 H 2.742676 4.784444 4.151842 8.496136 5.032657 47 H 2.701688 4.531457 4.411892 9.407650 5.583388 48 H 3.427560 5.715405 5.382415 10.167733 6.487258 21 22 23 24 25 21 C 0.000000 22 C 1.380995 0.000000 23 C 2.404380 1.398908 0.000000 24 C 2.783060 2.421956 1.397620 0.000000 25 C 2.410011 2.783103 2.404268 1.382054 0.000000 26 C 7.977594 9.014908 8.971472 7.871154 6.665462 27 C 8.653510 9.562796 9.321181 8.103460 7.016736 28 C 10.032614 10.944126 10.681605 9.444015 8.380056 29 C 10.781501 11.789599 11.654614 10.476285 9.335331 30 C 10.254985 11.358158 11.385100 10.305261 9.081457 31 C 8.901305 10.025756 10.110838 9.082165 7.829218 32 H 8.806806 9.359547 9.115514 8.276859 7.655484 33 H 8.968331 10.015523 10.214002 9.395935 8.275859 34 H 5.080186 5.963620 5.801766 4.685802 3.503013 35 H 6.788672 8.052327 8.373729 7.515007 6.144437 36 H 2.915517 4.234762 5.257171 5.272808 4.278871 37 H 1.080873 2.127689 3.379967 3.863737 3.393543 38 H 2.140668 1.080275 2.151744 3.399772 3.863346 39 H 3.863459 3.400124 2.150702 1.080414 2.141675 40 H 3.386586 3.862886 3.385133 2.137857 1.079826 41 H 8.219978 9.017674 8.643888 7.369650 6.379643 42 H 11.855486 12.853595 12.691044 11.492462 10.372253 43 H 10.974560 12.127538 12.238528 11.207987 9.954576 44 H 6.694015 7.867771 8.219702 7.481594 6.238869 45 H 5.264587 6.320206 6.568106 5.831591 4.671404 46 H 6.388701 7.365623 7.234578 6.075691 4.852404 47 H 6.785927 7.930867 8.069610 7.096341 5.791723 48 H 7.796023 8.885354 8.868441 7.749075 6.477031 26 27 28 29 30 26 C 0.000000 27 C 1.391414 0.000000 28 C 2.399756 1.382721 0.000000 29 C 2.817592 2.424829 1.382598 0.000000 30 C 2.438130 2.783235 2.377361 1.387498 0.000000 31 C 1.389813 2.372735 2.711603 2.385353 1.380428 32 H 5.179728 5.198144 5.789887 6.333582 6.311397 33 H 3.316630 4.215957 4.633266 4.340734 3.458456 34 H 3.186570 3.600443 4.982739 5.862452 5.620319 35 H 2.729414 3.956559 4.900920 4.978304 4.071022 36 H 7.239937 8.244483 9.523822 9.951350 9.143916 37 H 8.275956 9.091919 10.455267 11.089142 10.438664 38 H 9.987909 10.583430 11.965925 12.779227 12.299316 39 H 8.097626 8.146386 9.435657 10.561219 10.530957 40 H 5.853211 6.082891 7.425846 8.435217 8.277585 41 H 2.141294 1.078045 2.141903 3.396287 3.861184 42 H 3.897044 3.395644 2.139810 1.079715 2.158630 43 H 3.400856 3.862488 3.371915 2.159267 1.079855 44 H 2.893039 4.194748 5.173422 5.230669 4.254700 45 H 3.445012 4.439021 5.674516 6.126175 5.449634 46 H 3.333853 3.573587 4.674461 5.446700 5.295602 47 H 3.989540 4.597320 5.507851 5.902389 5.445887 48 H 2.651135 3.029650 3.780652 4.193716 3.927689 31 32 33 34 35 31 C 0.000000 32 H 5.757578 0.000000 33 H 2.846948 4.155736 0.000000 34 H 4.419775 5.335847 5.191648 0.000000 35 H 2.834967 7.021075 4.395580 3.497942 0.000000 36 H 7.793065 9.303000 8.102153 5.210750 5.200351 37 H 9.064527 9.221203 9.024721 5.611460 6.804582 38 H 10.951782 10.146522 10.808874 6.984480 8.921016 39 H 9.382585 8.320285 9.777538 4.969232 8.048056 40 H 7.084033 7.181786 7.763475 2.717851 5.596797 41 H 3.357437 5.120090 4.922758 3.163872 4.425753 42 H 3.376752 7.023478 5.114900 6.912003 5.977000 43 H 2.128985 6.984416 3.694696 6.536471 4.563808 44 H 2.962087 5.157669 2.569997 3.514611 2.437486 45 H 4.127681 4.665516 3.724023 2.364094 3.235918 46 H 4.331613 7.444537 6.331074 2.617985 3.054080 47 H 4.501856 8.592792 6.657557 3.884066 2.511207 48 H 3.180297 7.625271 5.696723 3.710045 2.479969 36 37 38 39 40 36 H 0.000000 37 H 2.288960 0.000000 38 H 4.692846 2.452738 0.000000 39 H 6.284606 4.944106 4.290962 0.000000 40 H 4.747597 4.284487 4.943144 2.468752 0.000000 41 H 8.145516 8.770141 10.062384 7.309682 5.394683 42 H 11.008469 12.167919 13.848245 11.537108 9.452099 43 H 9.654137 11.073968 13.035145 11.486516 9.195632 44 H 5.566778 6.678865 8.661167 8.034838 5.841089 45 H 4.829254 5.421120 7.152346 6.378095 4.350783 46 H 5.798956 6.829072 8.389766 6.297105 3.968172 47 H 5.431414 6.980443 8.862384 7.502899 5.121442 48 H 6.718790 8.085732 9.876267 8.002528 5.629274 41 42 43 44 45 41 H 0.000000 42 H 4.276017 0.000000 43 H 4.940507 2.519016 0.000000 44 H 4.655802 6.240623 4.704283 0.000000 45 H 4.485564 7.183240 6.113032 1.767226 0.000000 46 H 3.333760 6.396527 6.163171 4.647594 4.343870 47 H 4.704146 6.805284 6.077058 4.763661 4.908399 48 H 3.316127 5.082633 4.682859 4.406922 4.776131 46 47 48 46 H 0.000000 47 H 1.770328 0.000000 48 H 1.768503 1.767234 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2373328 0.0708763 0.0660768 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.7186043831 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3136.6787098190 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.021802 -0.013456 0.015708 Rot= 1.000000 0.000417 0.000106 -0.000395 Ang= 0.07 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39530700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3138. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2845 1537. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3138. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1371 9. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55674837 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000803806 -0.000396125 -0.000369966 2 9 -0.000296103 -0.000732410 -0.000036744 3 9 0.000684334 -0.000339577 -0.000426776 4 8 0.002400071 0.002123335 -0.003065491 5 7 0.002161774 0.001485958 0.000108033 6 7 0.000184419 -0.001575445 0.000917835 7 7 0.000474027 0.001204550 -0.000441937 8 7 -0.001065720 -0.000733311 0.001687775 9 7 -0.000104422 -0.000146183 0.000158035 10 6 -0.002487687 -0.000215408 -0.000667582 11 6 -0.000161741 -0.000339593 0.000501317 12 6 -0.000553031 -0.000163850 0.000074965 13 6 -0.000073222 0.000007439 -0.000214799 14 6 0.000806093 -0.000169972 -0.000589819 15 6 -0.000275852 -0.000055374 -0.000139411 16 6 -0.001968021 0.001332762 -0.000155385 17 6 0.000368711 -0.000041929 -0.000133063 18 6 0.000055423 -0.000213645 0.000758782 19 6 0.000363591 0.000208217 -0.000245855 20 6 0.000145943 -0.000094157 -0.000010016 21 6 -0.000106228 0.000052908 -0.000205167 22 6 0.000337454 -0.000191461 0.000084446 23 6 -0.000480020 0.000052327 0.000082020 24 6 0.000305333 -0.000194765 0.000196329 25 6 -0.000354468 0.000307110 0.000060973 26 6 0.000090000 -0.000234713 0.000275582 27 6 -0.000176286 -0.000185306 0.000102942 28 6 -0.001008601 0.000512745 0.000784713 29 6 0.000397215 -0.000243996 -0.000302263 30 6 -0.000062476 -0.000021685 0.000197050 31 6 -0.000124696 0.000060243 0.000025506 32 1 -0.000190421 -0.000106206 -0.000012004 33 1 0.000311916 0.000202150 0.000054769 34 1 -0.000644359 -0.001583195 0.001060967 35 1 -0.000054365 0.000263893 -0.000257026 36 1 -0.000023638 0.000089233 -0.000103277 37 1 0.000033144 -0.000071559 -0.000017085 38 1 0.000000329 -0.000000454 -0.000073851 39 1 -0.000083951 0.000021219 0.000032610 40 1 0.000072314 -0.000098176 -0.000006067 41 1 0.000048544 -0.000111234 0.000047768 42 1 -0.000094849 0.000047179 0.000048581 43 1 0.000031123 0.000003860 -0.000028591 44 1 0.000466321 0.000453417 0.000089625 45 1 -0.000030308 0.000007380 -0.000034251 46 1 0.000067121 0.000012852 0.000060547 47 1 -0.000062134 -0.000139736 -0.000003929 48 1 -0.000126404 -0.000049310 0.000129186 ------------------------------------------------------------------- Cartesian Forces: Max 0.003065491 RMS 0.000657747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002376981 RMS 0.000552909 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= -6.87D-05 DEPred=-2.74D-04 R= 2.50D-01 Trust test= 2.50D-01 RLast= 1.90D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00222 0.00330 0.00385 0.00649 0.00785 Eigenvalues --- 0.01002 0.01213 0.01322 0.01376 0.01541 Eigenvalues --- 0.01717 0.01732 0.01747 0.01759 0.01846 Eigenvalues --- 0.02048 0.02121 0.02125 0.02185 0.02193 Eigenvalues --- 0.02219 0.02227 0.02227 0.02231 0.02256 Eigenvalues --- 0.02263 0.02265 0.02281 0.02292 0.02295 Eigenvalues --- 0.02298 0.02311 0.02317 0.02337 0.02392 Eigenvalues --- 0.02491 0.02548 0.02585 0.04231 0.04462 Eigenvalues --- 0.04736 0.05137 0.05421 0.05634 0.05691 Eigenvalues --- 0.05828 0.06606 0.07170 0.09562 0.12749 Eigenvalues --- 0.15322 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 0.16313 Eigenvalues --- 0.17111 0.17505 0.18376 0.21985 0.22145 Eigenvalues --- 0.22371 0.22832 0.23356 0.23490 0.23622 Eigenvalues --- 0.23805 0.24296 0.24550 0.24788 0.24966 Eigenvalues --- 0.24995 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26463 0.27674 0.29495 0.29818 Eigenvalues --- 0.31091 0.31563 0.33380 0.34466 0.34900 Eigenvalues --- 0.34972 0.35027 0.35058 0.35085 0.35498 Eigenvalues --- 0.35827 0.35950 0.35956 0.35995 0.36005 Eigenvalues --- 0.36042 0.36220 0.36255 0.36295 0.36460 Eigenvalues --- 0.36647 0.39091 0.41250 0.42161 0.42920 Eigenvalues --- 0.43580 0.43807 0.44609 0.46072 0.46113 Eigenvalues --- 0.47180 0.47308 0.47451 0.47816 0.47937 Eigenvalues --- 0.48459 0.48812 0.48926 0.49669 0.52078 Eigenvalues --- 0.52633 0.53678 0.54549 0.56440 0.59287 Eigenvalues --- 0.62345 0.64722 1.28509 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-6.73385696D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.54171 0.45829 Iteration 1 RMS(Cart)= 0.09781653 RMS(Int)= 0.00150195 Iteration 2 RMS(Cart)= 0.00302198 RMS(Int)= 0.00000421 Iteration 3 RMS(Cart)= 0.00000234 RMS(Int)= 0.00000398 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27653 -0.00072 0.00062 -0.00318 -0.00256 3.27397 R2 3.23606 0.00013 0.00105 -0.00318 -0.00213 3.23393 R3 2.56361 -0.00008 0.00137 -0.00440 -0.00303 2.56058 R4 2.53619 0.00087 -0.00228 0.00805 0.00577 2.54196 R5 2.65147 0.00068 -0.00213 0.00756 0.00543 2.65690 R6 1.83414 0.00173 -0.00127 0.00584 0.00457 1.83871 R7 2.54968 -0.00099 -0.00115 0.00260 0.00145 2.55113 R8 2.53895 0.00009 0.00228 -0.00706 -0.00479 2.53417 R9 2.72265 0.00057 -0.00242 0.00843 0.00601 2.72867 R10 2.49170 0.00002 -0.00026 0.00082 0.00056 2.49225 R11 2.56346 -0.00010 -0.00006 0.00007 0.00001 2.56347 R12 2.48986 -0.00052 -0.00300 0.00901 0.00601 2.49587 R13 2.45754 0.00120 -0.00031 0.00204 0.00174 2.45928 R14 2.60066 0.00023 -0.00024 0.00105 0.00080 2.60147 R15 2.19061 0.00009 -0.00051 0.00164 0.00113 2.19174 R16 2.03614 -0.00020 -0.00048 0.00119 0.00071 2.03685 R17 2.03602 -0.00022 0.00014 -0.00079 -0.00065 2.03537 R18 2.92323 0.00111 0.00019 0.00164 0.00183 2.92506 R19 2.05322 -0.00020 0.00074 -0.00266 -0.00192 2.05130 R20 2.05489 -0.00004 0.00034 -0.00114 -0.00080 2.05409 R21 2.94845 0.00135 0.00124 -0.00102 0.00021 2.94866 R22 2.86885 -0.00110 -0.00103 0.00119 0.00017 2.86902 R23 2.88930 0.00016 0.00004 0.00018 0.00022 2.88952 R24 2.83209 0.00187 0.00023 0.00255 0.00277 2.83486 R25 2.05927 0.00026 0.00067 -0.00169 -0.00102 2.05825 R26 2.05644 0.00006 -0.00024 0.00086 0.00062 2.05706 R27 2.05654 0.00013 0.00045 -0.00121 -0.00076 2.05578 R28 2.05726 -0.00015 -0.00010 0.00009 -0.00001 2.05725 R29 2.58361 -0.00050 -0.00018 -0.00004 -0.00022 2.58339 R30 2.03385 -0.00009 -0.00023 0.00060 0.00037 2.03422 R31 2.76978 0.00019 0.00029 -0.00061 -0.00032 2.76946 R32 2.69687 0.00009 0.00088 -0.00265 -0.00177 2.69510 R33 2.64298 -0.00007 -0.00086 0.00263 0.00177 2.64475 R34 2.64238 -0.00013 -0.00103 0.00308 0.00205 2.64443 R35 2.60970 0.00023 0.00016 -0.00025 -0.00008 2.60962 R36 2.04255 -0.00006 0.00038 -0.00128 -0.00091 2.04165 R37 2.64355 -0.00026 -0.00093 0.00259 0.00166 2.64522 R38 2.04142 -0.00007 0.00007 -0.00033 -0.00026 2.04116 R39 2.64112 -0.00015 -0.00076 0.00221 0.00145 2.64257 R40 2.61170 0.00025 0.00031 -0.00069 -0.00038 2.61132 R41 2.04169 -0.00009 -0.00002 -0.00009 -0.00011 2.04158 R42 2.04058 0.00001 0.00008 -0.00024 -0.00016 2.04042 R43 2.62939 -0.00040 -0.00065 0.00153 0.00089 2.63028 R44 2.62637 -0.00034 -0.00029 0.00048 0.00019 2.62656 R45 2.61296 -0.00023 0.00004 -0.00040 -0.00036 2.61261 R46 2.03721 0.00012 0.00008 -0.00006 0.00002 2.03723 R47 2.61273 -0.00011 0.00001 -0.00015 -0.00014 2.61259 R48 2.62199 0.00025 0.00002 0.00026 0.00028 2.62227 R49 2.04037 -0.00004 -0.00007 0.00016 0.00009 2.04045 R50 2.60863 -0.00004 -0.00041 0.00125 0.00084 2.60947 R51 2.04063 -0.00001 0.00012 -0.00038 -0.00026 2.04037 A1 1.56088 0.00082 -0.00009 0.00203 0.00193 1.56281 A2 1.85771 0.00025 0.00322 -0.00924 -0.00602 1.85169 A3 1.91295 0.00099 0.00138 -0.00213 -0.00075 1.91220 A4 2.12511 -0.00076 -0.00249 0.00621 0.00371 2.12883 A5 2.24240 -0.00022 0.00115 -0.00406 -0.00291 2.23949 A6 1.78885 -0.00162 -0.00363 0.00753 0.00390 1.79275 A7 1.78867 -0.00128 -0.00229 0.00418 0.00190 1.79057 A8 1.95628 0.00110 0.00150 -0.00197 -0.00047 1.95582 A9 2.00712 0.00175 0.00408 -0.00850 -0.00442 2.00270 A10 2.12410 -0.00095 -0.00210 0.00417 0.00207 2.12617 A11 2.15194 -0.00080 -0.00198 0.00432 0.00234 2.15428 A12 1.92715 0.00016 0.00046 -0.00108 -0.00061 1.92654 A13 2.13599 0.00021 0.00034 -0.00023 0.00011 2.13610 A14 2.21996 -0.00038 -0.00079 0.00123 0.00044 2.22040 A15 1.96980 0.00107 0.00195 -0.00325 -0.00131 1.96849 A16 1.88539 -0.00072 0.00061 -0.00313 -0.00252 1.88286 A17 1.88197 -0.00034 -0.00159 0.00243 0.00084 1.88281 A18 1.92914 0.00044 -0.00158 0.00894 0.00737 1.93650 A19 1.89758 -0.00062 -0.00053 -0.00140 -0.00193 1.89565 A20 1.89831 0.00012 0.00114 -0.00383 -0.00269 1.89562 A21 1.91514 -0.00028 0.00240 -0.00620 -0.00379 1.91136 A22 1.92291 0.00183 0.00196 0.00269 0.00466 1.92757 A23 1.86904 -0.00117 -0.00299 0.00281 -0.00018 1.86886 A24 1.90056 -0.00074 0.00124 -0.00459 -0.00333 1.89723 A25 1.93850 0.00148 -0.00027 0.00387 0.00360 1.94210 A26 1.91770 -0.00109 -0.00238 0.00157 -0.00082 1.91688 A27 1.93884 -0.00042 -0.00028 0.00352 0.00323 1.94207 A28 1.91041 0.00222 0.00406 -0.00087 0.00318 1.91359 A29 1.88420 -0.00081 -0.00216 0.00011 -0.00205 1.88216 A30 1.91691 -0.00062 -0.00003 0.00227 0.00223 1.91914 A31 1.91368 0.00051 0.00016 -0.00279 -0.00262 1.91106 A32 1.89911 -0.00089 -0.00182 -0.00240 -0.00423 1.89489 A33 1.91670 -0.00012 -0.00136 0.00385 0.00248 1.91919 A34 1.92713 0.00011 0.00183 -0.00539 -0.00356 1.92356 A35 1.92853 0.00002 -0.00066 0.00222 0.00155 1.93008 A36 1.89989 -0.00001 0.00051 -0.00172 -0.00121 1.89868 A37 1.89652 0.00006 -0.00097 0.00331 0.00234 1.89886 A38 1.89445 -0.00007 0.00065 -0.00226 -0.00161 1.89285 A39 1.98691 -0.00135 -0.00086 -0.00015 -0.00101 1.98590 A40 2.14642 -0.00103 -0.00195 0.00370 0.00175 2.14817 A41 2.14985 0.00238 0.00281 -0.00356 -0.00075 2.14910 A42 1.92844 0.00006 0.00033 -0.00117 -0.00084 1.92760 A43 2.10951 -0.00013 0.00067 -0.00243 -0.00176 2.10775 A44 2.24499 0.00007 -0.00105 0.00370 0.00265 2.24764 A45 1.99220 -0.00063 -0.00088 0.00127 0.00038 1.99258 A46 2.08480 0.00025 0.00024 -0.00015 0.00009 2.08489 A47 2.20613 0.00038 0.00064 -0.00112 -0.00048 2.20565 A48 2.11503 0.00006 0.00078 -0.00233 -0.00155 2.11348 A49 2.09104 0.00008 0.00016 -0.00033 -0.00017 2.09087 A50 2.07712 -0.00014 -0.00094 0.00266 0.00172 2.07884 A51 2.10751 0.00006 0.00049 -0.00140 -0.00091 2.10659 A52 2.09696 -0.00002 -0.00092 0.00286 0.00194 2.09890 A53 2.07859 -0.00004 0.00040 -0.00139 -0.00099 2.07760 A54 2.08994 0.00002 0.00102 -0.00319 -0.00216 2.08778 A55 2.10078 -0.00002 0.00104 -0.00333 -0.00229 2.09849 A56 2.09243 -0.00000 -0.00207 0.00652 0.00445 2.09689 A57 2.09318 0.00012 0.00069 -0.00191 -0.00121 2.09197 A58 2.09547 -0.00011 0.00134 -0.00444 -0.00311 2.09236 A59 2.09453 -0.00001 -0.00203 0.00635 0.00432 2.09885 A60 2.09007 -0.00001 0.00149 -0.00472 -0.00323 2.08683 A61 2.09244 0.00000 -0.00196 0.00619 0.00422 2.09666 A62 2.10068 0.00001 0.00048 -0.00147 -0.00099 2.09968 A63 2.10717 0.00008 -0.00004 0.00031 0.00028 2.10745 A64 2.08084 0.00007 -0.00115 0.00390 0.00275 2.08359 A65 2.09515 -0.00015 0.00118 -0.00421 -0.00303 2.09212 A66 2.10357 -0.00025 -0.00136 0.00374 0.00236 2.10593 A67 2.13572 -0.00011 0.00040 -0.00147 -0.00110 2.13462 A68 2.04389 0.00036 0.00097 -0.00231 -0.00136 2.04253 A69 2.09048 -0.00018 -0.00013 -0.00010 -0.00023 2.09025 A70 2.08937 0.00007 -0.00090 0.00301 0.00211 2.09148 A71 2.10333 0.00011 0.00101 -0.00289 -0.00188 2.10146 A72 2.07000 -0.00017 0.00084 -0.00307 -0.00222 2.06778 A73 2.07455 0.00003 -0.00011 0.00037 0.00026 2.07482 A74 2.13863 0.00015 -0.00074 0.00270 0.00196 2.14059 A75 2.06360 -0.00012 0.00066 -0.00225 -0.00160 2.06200 A76 2.09773 0.00017 -0.00134 0.00472 0.00337 2.10110 A77 2.12184 -0.00005 0.00068 -0.00243 -0.00175 2.12009 A78 2.07755 -0.00006 -0.00007 0.00014 0.00007 2.07762 A79 2.12272 -0.00001 0.00073 -0.00240 -0.00167 2.12105 A80 2.08291 0.00007 -0.00067 0.00227 0.00161 2.08451 A81 2.07492 -0.00029 0.00076 -0.00300 -0.00224 2.07268 A82 2.05574 0.00045 -0.00006 0.00128 0.00121 2.05696 A83 2.15220 -0.00015 -0.00068 0.00186 0.00117 2.15337 A84 3.14487 -0.00034 -0.00242 -0.00336 -0.00578 3.13909 A85 3.13820 0.00028 0.00275 0.00032 0.00308 3.14127 D1 -0.00221 0.00010 0.00071 0.00208 0.00280 0.00059 D2 3.13955 -0.00017 -0.00188 -0.00133 -0.00323 3.13633 D3 0.00739 -0.00007 -0.00051 -0.00135 -0.00185 0.00553 D4 -3.11239 -0.00003 0.00135 -0.00571 -0.00435 -3.11674 D5 1.18644 0.00030 -0.01743 0.07418 0.05674 1.24318 D6 -0.90597 0.00025 -0.02174 0.08207 0.06034 -0.84563 D7 -2.99102 0.00122 -0.01819 0.07700 0.05881 -2.93221 D8 0.00715 -0.00007 -0.00032 -0.00111 -0.00144 0.00571 D9 3.07582 -0.00003 0.00027 -0.00114 -0.00087 3.07495 D10 -0.00838 0.00001 -0.00016 0.00135 0.00118 -0.00720 D11 -3.13740 0.00008 -0.00169 0.00749 0.00580 -3.13161 D12 -3.07076 -0.00002 -0.00062 0.00082 0.00020 -3.07056 D13 0.08340 0.00005 -0.00215 0.00696 0.00482 0.08822 D14 -1.39598 0.00057 -0.00694 0.03455 0.02761 -1.36837 D15 2.74900 -0.00019 -0.00665 0.02757 0.02092 2.76991 D16 0.70019 0.00023 -0.00747 0.03244 0.02497 0.72516 D17 1.65783 0.00067 -0.00626 0.03474 0.02847 1.68630 D18 -0.48038 -0.00009 -0.00597 0.02775 0.02178 -0.45860 D19 -2.52918 0.00033 -0.00679 0.03262 0.02583 -2.50335 D20 -0.00386 0.00011 0.00069 0.00062 0.00132 -0.00255 D21 3.13004 0.00003 0.00038 -0.00043 -0.00005 3.12999 D22 -0.00093 -0.00010 -0.00079 0.00014 -0.00065 -0.00158 D23 -3.13470 -0.00002 -0.00047 0.00121 0.00075 -3.13396 D24 0.00553 0.00004 0.00052 -0.00086 -0.00033 0.00520 D25 3.13380 -0.00002 0.00215 -0.00738 -0.00523 3.12857 D26 -0.00365 -0.00010 -0.00071 -0.00220 -0.00291 -0.00657 D27 3.13777 0.00018 0.00190 0.00122 0.00311 3.14089 D28 0.00965 0.00003 0.00031 0.00114 0.00145 0.01110 D29 3.14072 0.00001 0.00004 0.00088 0.00092 -3.14154 D30 1.24219 -0.00099 -0.01633 0.01548 -0.00085 1.24133 D31 -2.93501 0.00063 -0.01166 0.01214 0.00049 -2.93452 D32 -0.82094 -0.00027 -0.01398 0.01353 -0.00045 -0.82139 D33 -2.92747 -0.00085 -0.01534 0.01562 0.00029 -2.92718 D34 -0.82148 0.00076 -0.01066 0.01229 0.00163 -0.81985 D35 1.29259 -0.00014 -0.01298 0.01368 0.00070 1.29328 D36 -0.84500 -0.00082 -0.01521 0.01542 0.00021 -0.84479 D37 1.26099 0.00080 -0.01053 0.01209 0.00156 1.26254 D38 -2.90813 -0.00010 -0.01285 0.01348 0.00062 -2.90751 D39 -1.00264 0.00078 0.01938 0.05035 0.06972 -0.93292 D40 1.11718 0.00122 0.02189 0.05490 0.07678 1.19397 D41 -3.10138 0.00092 0.02072 0.05159 0.07231 -3.02908 D42 -3.10385 0.00047 0.01442 0.05920 0.07361 -3.03023 D43 -0.98402 0.00090 0.01692 0.06375 0.08068 -0.90334 D44 1.08059 0.00061 0.01575 0.06044 0.07620 1.15680 D45 1.05259 -0.00020 0.01545 0.05636 0.07181 1.12440 D46 -3.11077 0.00023 0.01796 0.06091 0.07887 -3.03190 D47 -1.04615 -0.00006 0.01679 0.05760 0.07440 -0.97176 D48 0.09103 0.00005 -0.01234 -0.00079 -0.01314 0.07789 D49 -3.05496 -0.00022 -0.01132 -0.01331 -0.02464 -3.07960 D50 2.18184 -0.00017 -0.01143 -0.00436 -0.01579 2.16605 D51 -0.96415 -0.00044 -0.01041 -0.01688 -0.02729 -0.99144 D52 -1.99738 -0.00086 -0.01162 -0.00656 -0.01817 -2.01555 D53 1.13982 -0.00112 -0.01060 -0.01907 -0.02967 1.11015 D54 1.01386 0.00099 -0.00123 0.00731 0.00608 1.01994 D55 3.10907 0.00097 -0.00032 0.00423 0.00391 3.11298 D56 -1.07807 0.00097 0.00125 -0.00065 0.00060 -1.07747 D57 -1.10216 -0.00111 -0.00614 0.00458 -0.00156 -1.10372 D58 0.99305 -0.00113 -0.00523 0.00150 -0.00374 0.98932 D59 3.08910 -0.00112 -0.00366 -0.00338 -0.00704 3.08206 D60 3.09503 0.00005 -0.00398 0.00785 0.00388 3.09891 D61 -1.09294 0.00003 -0.00307 0.00477 0.00170 -1.09124 D62 1.00311 0.00003 -0.00150 -0.00011 -0.00161 1.00150 D63 2.32021 -0.00015 -0.00799 0.02026 0.01227 2.33248 D64 -0.82120 -0.00045 -0.01084 0.01653 0.00569 -0.81552 D65 -1.82998 0.00037 -0.00570 0.02553 0.01983 -1.81015 D66 1.31180 0.00007 -0.00855 0.02180 0.01325 1.32504 D67 0.26490 0.00008 -0.00664 0.02202 0.01538 0.28028 D68 -2.87651 -0.00022 -0.00949 0.01829 0.00879 -2.86772 D69 -0.01113 0.00005 0.00024 0.00043 0.00067 -0.01046 D70 -3.14134 0.00008 0.00053 0.00070 0.00124 -3.14010 D71 3.10649 0.00000 -0.00177 0.00512 0.00335 3.10984 D72 -0.02372 0.00003 -0.00147 0.00539 0.00392 -0.01980 D73 2.88734 0.00009 -0.00331 0.01376 0.01045 2.89779 D74 -0.25427 0.00008 -0.00358 0.01435 0.01076 -0.24351 D75 -0.26618 0.00005 -0.00363 0.01349 0.00985 -0.25633 D76 2.87539 0.00004 -0.00390 0.01407 0.01017 2.88556 D77 3.13181 0.00001 -0.00081 0.00270 0.00189 3.13370 D78 -0.02757 0.00002 -0.00210 0.00701 0.00491 -0.02267 D79 -0.00977 0.00002 -0.00054 0.00212 0.00158 -0.00818 D80 3.11404 0.00003 -0.00183 0.00643 0.00459 3.11863 D81 -3.13535 -0.00001 0.00098 -0.00317 -0.00219 -3.13754 D82 -0.00108 -0.00003 0.00083 -0.00318 -0.00235 -0.00343 D83 0.00622 -0.00001 0.00072 -0.00260 -0.00188 0.00435 D84 3.14050 -0.00003 0.00057 -0.00261 -0.00205 3.13845 D85 0.00645 -0.00000 -0.00013 0.00029 0.00015 0.00660 D86 3.13895 -0.00000 -0.00047 0.00134 0.00087 3.13982 D87 -3.11754 -0.00002 0.00117 -0.00402 -0.00285 -3.12039 D88 0.01496 -0.00002 0.00083 -0.00296 -0.00213 0.01283 D89 3.13958 -0.00002 0.00059 -0.00237 -0.00178 3.13780 D90 0.00049 -0.00001 0.00063 -0.00228 -0.00164 -0.00115 D91 0.00703 -0.00002 0.00091 -0.00337 -0.00246 0.00456 D92 -3.13206 -0.00001 0.00095 -0.00328 -0.00233 -3.13438 D93 3.14012 0.00003 -0.00041 0.00190 0.00149 -3.14157 D94 0.00176 0.00003 -0.00079 0.00309 0.00230 0.00406 D95 -0.00398 0.00002 -0.00045 0.00181 0.00136 -0.00263 D96 3.14084 0.00002 -0.00084 0.00300 0.00217 -3.14018 D97 0.00057 -0.00000 -0.00023 0.00064 0.00042 0.00099 D98 -3.13364 0.00002 -0.00006 0.00062 0.00056 -3.13308 D99 3.13892 -0.00000 0.00015 -0.00054 -0.00038 3.13854 D100 0.00471 0.00002 0.00032 -0.00056 -0.00024 0.00447 D101 3.13290 -0.00003 0.00076 -0.00451 -0.00375 3.12915 D102 -0.01112 -0.00011 -0.00273 0.00414 0.00141 -0.00971 D103 -0.00452 0.00022 -0.00020 0.00737 0.00716 0.00264 D104 3.13465 0.00014 -0.00369 0.01601 0.01233 -3.13621 D105 0.03557 -0.00033 -0.00137 -0.00189 -0.00327 0.03230 D106 -3.13401 0.00007 -0.00028 0.00410 0.00380 -3.13021 D107 -3.11028 -0.00058 -0.00039 -0.01399 -0.01436 -3.12465 D108 0.00333 -0.00018 0.00070 -0.00800 -0.00730 -0.00397 D109 -3.14047 -0.00008 0.00046 -0.00381 -0.00335 3.13937 D110 0.00050 -0.00011 -0.00044 -0.00191 -0.00236 -0.00186 D111 0.00357 -0.00000 0.00399 -0.01253 -0.00855 -0.00498 D112 -3.13865 -0.00003 0.00309 -0.01064 -0.00755 3.13698 D113 -3.13731 -0.00008 -0.00031 -0.00152 -0.00183 -3.13914 D114 -0.00183 0.00002 -0.00142 0.00485 0.00344 0.00161 D115 0.00491 -0.00005 0.00059 -0.00342 -0.00283 0.00209 D116 3.14039 0.00005 -0.00052 0.00295 0.00244 -3.14035 D117 -0.00604 0.00009 -0.00010 0.00297 0.00286 -0.00318 D118 3.13138 0.00018 -0.00066 0.00691 0.00625 3.13763 D119 -3.14143 -0.00001 0.00104 -0.00353 -0.00248 3.13927 D120 -0.00401 0.00007 0.00048 0.00042 0.00091 -0.00311 D121 3.11592 0.00041 0.00053 0.00869 0.00923 3.12515 D122 0.00203 0.00003 -0.00055 0.00283 0.00228 0.00430 D123 -0.02160 0.00033 0.00108 0.00485 0.00593 -0.01567 D124 -3.13549 -0.00006 -0.00001 -0.00101 -0.00103 -3.13652 Item Value Threshold Converged? Maximum Force 0.002377 0.000002 NO RMS Force 0.000553 0.000001 NO Maximum Displacement 0.357683 0.000006 NO RMS Displacement 0.098207 0.000004 NO Predicted change in Energy=-3.605288D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.922454 8.022983 6.636677 2 9 0 -1.720378 11.012634 3.096590 3 9 0 2.259121 9.310890 -0.149223 4 8 0 1.186586 8.249737 4.398720 5 7 0 1.124625 11.187593 5.024470 6 7 0 2.409038 10.949751 5.365371 7 7 0 2.229780 12.932370 4.309718 8 7 0 -0.473132 7.321366 6.487228 9 7 0 3.570282 4.171636 12.102300 10 6 0 3.031603 12.022969 4.918194 11 6 0 1.038719 12.367791 4.393523 12 6 0 0.080328 10.217197 5.254170 13 6 0 0.072506 9.084006 4.199778 14 6 0 -1.250824 8.270825 4.349002 15 6 0 -1.251227 7.040415 3.441183 16 6 0 -1.426968 7.852327 5.778778 17 6 0 -2.190730 7.333864 8.021712 18 6 0 -0.883218 7.025975 7.767737 19 6 0 2.815157 4.656079 11.367261 20 6 0 0.065343 6.420592 8.706637 21 6 0 -0.207864 6.370187 10.078326 22 6 0 0.687597 5.789498 10.954669 23 6 0 1.884588 5.252835 10.466189 24 6 0 2.172737 5.302462 9.098712 25 6 0 1.266441 5.882207 8.231509 26 6 0 0.178566 9.641193 2.791486 27 6 0 1.194666 9.222711 1.937232 28 6 0 1.265013 9.731264 0.653558 29 6 0 0.356628 10.652037 0.165309 30 6 0 -0.660964 11.077430 1.007396 31 6 0 -0.728709 10.566155 2.288338 32 1 0 4.093946 12.156667 5.041982 33 1 0 0.102838 12.765362 4.038344 34 1 0 1.009549 7.753874 5.216958 35 1 0 -2.077260 8.925141 4.074792 36 1 0 -2.756758 7.179326 8.924209 37 1 0 -1.119715 6.799123 10.467928 38 1 0 0.469884 5.756146 12.012110 39 1 0 3.096597 4.886476 8.723732 40 1 0 1.480382 5.916111 7.173717 41 1 0 1.920265 8.502501 2.279296 42 1 0 0.445513 11.024375 -0.844319 43 1 0 -1.397629 11.797444 0.683837 44 1 0 -0.868376 10.744618 5.264236 45 1 0 0.243218 9.777513 6.234817 46 1 0 -0.402527 6.402019 3.680131 47 1 0 -2.167835 6.471188 3.580024 48 1 0 -1.184305 7.336150 2.395611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.786983 0.000000 3 F 8.634574 5.409958 0.000000 4 O 4.684451 4.216583 4.791676 0.000000 5 N 5.384497 3.441129 5.619270 3.004397 0.000000 6 N 6.213453 4.712048 5.754919 3.117513 1.350000 7 N 7.487478 4.556404 5.744400 4.798253 2.185517 8 N 2.552210 5.165026 7.447543 2.824607 4.431726 9 N 9.319953 12.485717 13.350314 9.036485 10.261606 10 C 7.375897 5.188481 5.799208 4.232165 2.084637 11 C 6.292852 3.336330 5.609863 4.120712 1.341023 12 C 3.967695 2.920687 5.896201 2.413814 1.443948 13 C 4.004251 2.855006 4.873046 1.405972 2.492418 14 C 2.844157 3.050660 5.799610 2.438008 3.821851 15 C 3.737596 4.014644 5.510773 2.884834 5.034933 16 C 1.732510 4.155449 7.131330 2.982140 4.266568 17 C 1.711323 6.165339 9.511782 5.036979 5.901378 18 C 2.536101 6.197894 8.818922 4.139077 5.373640 19 C 8.163005 11.374571 12.434061 8.007946 9.260107 20 C 3.972319 7.466476 9.570409 4.812598 6.115940 21 C 4.684622 8.519662 10.924126 6.142893 7.108051 22 C 6.055244 9.738012 11.754417 7.020131 8.031045 23 C 6.741405 10.024073 11.370799 6.803148 8.087719 24 C 6.278840 9.153571 10.079646 5.634612 7.234138 25 C 4.967218 7.849188 9.109223 4.505757 6.200994 26 C 5.198117 2.362186 3.617400 2.352755 2.876212 27 C 6.361981 3.611843 2.343957 2.646822 3.660151 28 C 7.500054 4.064833 1.345148 4.028313 4.609281 29 C 7.716405 3.610595 2.348847 4.937777 4.948543 30 C 6.792112 2.343350 3.603516 4.786477 4.397425 31 C 5.494387 1.354999 4.055185 3.672581 3.362655 32 H 8.298209 6.236964 6.197874 4.912294 3.123505 33 H 6.196280 2.698717 5.841117 4.657816 2.122698 34 H 4.189113 4.750576 5.725525 0.973004 3.441035 35 H 2.844556 2.332781 6.065913 3.348699 4.033936 36 H 2.443771 7.051912 10.584412 6.097195 6.807297 37 H 4.407515 8.511821 11.421446 6.652714 7.343498 38 H 6.748465 10.578960 12.795921 8.043343 8.874481 39 H 7.100876 9.612375 9.950183 5.802189 7.568175 40 H 4.910426 7.269275 8.109033 3.637683 5.703889 41 H 6.532124 4.497001 2.581864 2.257019 3.921574 42 H 8.735951 4.496886 2.590051 5.978065 5.910204 43 H 7.211654 2.557630 4.499863 5.750195 5.057151 44 H 3.675613 2.344446 6.414230 3.346105 2.055667 45 H 3.641613 3.902524 6.711003 2.568130 2.056731 46 H 4.209361 4.830633 5.496350 2.540809 5.200111 47 H 3.510078 4.588971 6.447413 3.884023 5.930530 48 H 4.634603 3.780910 4.715185 3.235462 5.203429 6 7 8 9 10 6 N 0.000000 7 N 2.253289 0.000000 8 N 4.767667 6.597776 0.000000 9 N 9.626918 11.801345 7.602567 0.000000 10 C 1.318844 1.356529 6.070429 10.655749 0.000000 11 C 2.198432 1.320757 5.668836 11.533040 2.089442 12 C 2.443745 3.589470 3.195714 9.778827 3.476164 13 C 3.209205 4.413142 2.938885 9.940607 4.232006 14 C 4.648037 5.817744 2.465419 10.007999 5.722040 15 C 5.690602 6.898326 3.156383 10.319485 6.734243 16 C 4.947715 6.429369 1.301392 8.860413 6.165526 17 C 6.425625 8.041336 2.303245 7.735641 7.674131 18 C 5.657414 7.518920 1.376637 6.838811 6.958137 19 C 8.706201 10.892593 6.459980 1.159818 9.793283 20 C 6.096740 8.149904 2.455020 5.373354 7.384959 21 C 7.073368 9.070898 3.724392 4.817103 8.311141 22 C 7.799476 9.876959 4.863326 3.499201 8.988301 23 C 7.664741 9.848683 5.066538 2.586003 8.827832 24 C 6.773887 9.008508 4.230420 3.500491 7.961130 25 C 5.932982 8.124854 2.853036 4.818377 7.197417 26 C 3.648591 4.164655 4.411895 11.318615 4.282004 27 C 4.026104 4.523464 5.205682 11.596789 4.483516 28 C 4.999469 4.954328 6.546790 12.934350 5.153627 29 C 5.598363 5.087705 7.193645 13.957611 5.623598 30 C 5.332276 4.764718 6.646191 13.736460 5.461084 31 C 4.411433 4.293904 5.312687 12.477381 4.814394 32 H 2.097651 2.147799 6.806400 10.671600 1.077856 33 H 3.221181 2.150679 5.997154 12.284245 3.146895 34 H 3.492024 5.397117 1.999748 8.172986 4.733195 35 H 5.088370 5.887586 3.311369 10.905568 6.033933 36 H 7.318940 8.902618 3.342753 7.692717 8.544832 37 H 7.464309 9.314472 4.066545 5.618801 8.678800 38 H 8.655229 10.673437 5.819237 3.482998 9.806076 39 H 6.965244 9.217987 4.865553 3.485699 8.088008 40 H 5.428633 7.615246 2.502445 5.630435 6.692338 41 H 3.968853 4.882843 4.982984 10.861416 4.537901 42 H 6.513160 5.778248 8.264851 14.977955 6.394654 43 H 6.093116 5.252920 7.387104 14.601862 6.131781 44 H 3.285384 3.911002 3.656580 10.472101 4.118708 45 H 2.611677 4.195898 2.570899 8.770551 3.814533 46 H 5.605961 7.069010 2.954653 9.575528 6.702322 47 H 6.647764 7.849736 3.470829 10.528205 7.723155 48 H 5.898281 6.829163 4.152989 11.262329 6.789962 11 12 13 14 15 11 C 0.000000 12 C 2.506847 0.000000 13 C 3.428462 1.547877 0.000000 14 C 4.693519 2.525799 1.560363 0.000000 15 C 5.876371 3.892545 2.550294 1.529067 0.000000 16 C 5.328035 2.853028 2.501739 1.500143 2.480814 17 C 6.995250 4.596804 4.774140 3.905140 4.685085 18 C 6.604102 4.174966 4.228384 3.656848 4.342201 19 C 10.547951 8.704896 8.860107 8.880010 9.221890 20 C 7.410775 5.131662 5.235035 4.913720 5.462832 21 C 8.357166 6.176976 6.480798 6.125794 6.751998 22 C 9.297627 7.243548 7.540601 7.317739 7.859790 23 C 9.392304 7.420606 7.565013 7.507267 7.898069 24 C 8.564093 6.581284 6.535335 6.564427 6.837517 25 C 7.539549 5.391062 5.285059 5.207301 5.534195 26 C 3.277304 2.531056 1.518221 2.519309 3.038167 27 C 3.993647 3.637696 2.529348 3.564147 3.606477 28 C 4.581465 4.775483 3.796932 4.703043 4.619846 29 C 4.613768 5.114874 4.337786 5.075171 5.134234 30 C 4.002475 4.395976 3.834452 4.403555 4.750707 31 C 3.286563 3.093941 2.548002 3.128494 3.746053 32 H 3.130414 4.462701 5.130549 6.644288 7.570302 33 H 1.077073 2.823453 3.685019 4.704229 5.913130 34 H 4.686911 2.633021 1.918842 2.475858 2.962010 35 H 4.654326 2.777684 2.159248 1.089181 2.153133 36 H 7.864663 5.544989 5.826902 4.938798 5.687662 37 H 8.518645 6.348749 6.777299 6.294789 7.032117 38 H 10.103480 8.106940 8.500887 8.246677 8.835856 39 H 8.885699 7.039341 6.872447 7.035066 7.172750 40 H 7.039086 4.913670 4.567492 4.580741 4.759995 41 H 4.493055 3.895565 2.727749 3.793833 3.680494 42 H 5.439820 6.162504 5.417295 6.118020 6.092322 43 H 4.474691 5.056628 4.678236 5.088420 5.500338 44 H 2.651385 1.085502 2.185397 2.665252 4.146229 45 H 3.276084 1.086979 2.156728 2.838761 4.186819 46 H 6.178718 4.155277 2.772858 2.158572 1.088548 47 H 6.761191 4.678631 3.497148 2.161234 1.087873 48 H 5.852427 4.251011 2.808843 2.166513 1.088650 16 17 18 19 20 16 C 0.000000 17 C 2.425467 0.000000 18 C 2.221369 1.367073 0.000000 19 C 7.709914 6.589548 5.678993 0.000000 20 C 3.584579 2.528448 1.465533 4.213539 0.000000 21 C 4.708404 3.014978 2.494992 3.706505 1.399541 22 C 5.959571 4.389996 3.762030 2.445687 2.416429 23 C 6.300443 5.187906 4.252813 1.426186 2.787353 24 C 5.521019 4.932177 3.752446 2.444756 2.417654 25 C 4.141463 3.755443 2.478774 3.706057 1.399372 26 C 3.834279 6.188101 5.720999 10.263864 6.736030 27 C 4.848546 7.214537 6.567956 10.602150 7.412967 28 C 6.086464 8.484066 7.908541 11.955914 8.789302 29 C 6.521551 8.900695 8.513663 12.941392 9.536469 30 C 5.809832 8.096611 7.884535 12.674541 9.027290 31 C 4.476114 6.742165 6.525378 11.398019 7.681846 32 H 7.039226 8.463769 7.650222 9.894609 7.909608 33 H 5.432065 7.115395 6.915290 11.261891 7.877212 34 H 2.502388 4.276077 3.258661 7.119184 3.853183 35 H 2.115982 4.257137 4.320927 9.764259 5.684848 36 H 3.480662 1.076462 2.207056 6.586465 2.930404 37 H 4.815784 2.723416 2.720005 4.569974 2.156339 38 H 6.844446 5.048894 4.632284 2.669511 3.395776 39 H 6.158868 5.868421 4.618474 2.668434 3.397397 40 H 3.761312 4.025690 2.677921 4.577676 2.146318 41 H 4.886008 7.158306 6.337400 9.908931 7.006125 42 H 7.578488 9.958722 9.587504 13.974731 10.609434 43 H 6.443853 8.625368 8.556470 13.523396 9.768118 44 H 2.990339 4.580998 4.482861 9.374735 5.605279 45 H 2.589176 3.884394 3.345095 7.693241 4.172583 46 H 2.749035 4.786996 4.162800 8.514327 5.048267 47 H 2.700176 4.524746 4.415311 9.421566 5.592120 48 H 3.430911 5.715410 5.389490 10.181797 6.498378 21 22 23 24 25 21 C 0.000000 22 C 1.380951 0.000000 23 C 2.403595 1.399788 0.000000 24 C 2.786924 2.426401 1.398387 0.000000 25 C 2.412972 2.785544 2.402501 1.381853 0.000000 26 C 7.996678 9.040588 9.003848 7.910905 6.701291 27 C 8.739646 9.662207 9.432870 8.222638 7.126152 28 C 10.113973 11.044628 10.804070 9.579085 8.499446 29 C 10.812992 11.839092 11.730055 10.569858 9.415021 30 C 10.229625 11.345884 11.396250 10.336804 9.104562 31 C 8.863483 9.996382 10.096432 9.083284 7.825680 32 H 8.795095 9.332948 9.053518 8.193182 7.585296 33 H 8.802056 9.840740 10.046387 9.251307 8.143367 34 H 5.198998 6.073199 5.880078 4.736078 3.557618 35 H 6.787110 8.050428 8.368514 7.511728 6.141505 36 H 2.912654 4.232962 5.256535 5.277594 4.283513 37 H 1.080393 2.126649 3.378883 3.867168 3.396476 38 H 2.139137 1.080136 2.155129 3.404912 3.865662 39 H 3.867271 3.405262 2.153913 1.080357 2.140848 40 H 3.390150 3.865247 3.382852 2.135773 1.079742 41 H 8.360657 9.172892 8.808339 7.537137 6.536227 42 H 11.890860 12.910408 12.779249 11.601183 10.463578 43 H 10.914536 12.080297 12.218808 11.213493 9.952620 44 H 6.538149 7.704239 8.049771 7.319060 6.083189 45 H 5.156153 6.195058 6.408691 5.652523 4.495239 46 H 6.401235 7.381223 7.252731 6.099346 4.875520 47 H 6.788197 7.937479 8.082437 7.117753 5.811838 48 H 7.804527 8.896832 8.882148 7.767702 6.494445 26 27 28 29 30 26 C 0.000000 27 C 1.391882 0.000000 28 C 2.399836 1.382531 0.000000 29 C 2.819631 2.425900 1.382524 0.000000 30 C 2.439378 2.783512 2.376289 1.387647 0.000000 31 C 1.389913 2.372232 2.710069 2.385914 1.380871 32 H 5.169385 5.162693 5.757057 6.325614 6.328650 33 H 3.364643 4.261119 4.691820 4.419384 3.552345 34 H 3.183618 3.598383 4.979955 5.860445 5.617567 35 H 2.692277 3.919593 4.850305 4.918337 4.005891 36 H 7.230989 8.282936 9.544144 9.923267 9.069923 37 H 8.287983 9.165311 10.516950 11.098131 10.393077 38 H 10.009914 10.679211 12.060286 12.819098 12.275937 39 H 8.143327 8.275074 9.589284 10.676878 10.582486 40 H 5.897026 6.199679 7.557397 8.532854 8.321544 41 H 2.143006 1.078056 2.140616 3.396234 3.861442 42 H 3.899170 3.397682 2.141810 1.079761 2.157765 43 H 3.402351 3.862673 3.370413 2.158298 1.079716 44 H 2.903123 4.200154 5.180404 5.244832 4.274865 45 H 3.446634 4.436473 5.674209 6.133235 5.461983 46 H 3.408755 3.680357 4.798406 5.567131 5.391639 47 H 4.021980 4.645003 5.565675 5.959253 5.486943 48 H 2.706910 3.070623 3.843238 4.282970 4.024699 31 32 33 34 35 31 C 0.000000 32 H 5.776702 0.000000 33 H 2.930956 4.160138 0.000000 34 H 4.416705 5.378542 5.227454 0.000000 35 H 2.775415 7.032923 4.416045 3.493537 0.000000 36 H 7.721293 9.315458 7.953160 5.315908 5.198695 37 H 9.013829 9.237231 8.856083 5.746129 6.805075 38 H 10.914419 10.133271 10.622842 7.103256 8.918043 39 H 9.397127 8.210095 9.643251 4.987504 8.043149 40 H 7.097177 7.093628 7.657704 2.725429 5.595928 41 H 3.357948 5.070528 4.956740 3.165392 4.402572 42 H 3.376730 7.017242 5.195080 6.910383 5.913443 43 H 2.130247 7.019962 3.800130 6.534077 4.495620 44 H 2.984514 5.164099 2.555283 3.531768 2.487303 45 H 4.140204 4.680955 3.710989 2.391320 3.282813 46 H 4.402671 7.428922 6.393422 2.486625 3.053954 47 H 4.528608 8.583234 6.706910 3.797447 2.504972 48 H 3.263741 7.622376 5.816499 3.598262 2.478288 36 37 38 39 40 36 H 0.000000 37 H 2.282002 0.000000 38 H 4.687408 2.449311 0.000000 39 H 6.289604 4.947497 4.297602 0.000000 40 H 4.755343 4.288595 4.945376 2.464720 0.000000 41 H 8.232874 8.899252 10.216347 7.482656 5.553222 42 H 10.975567 12.176602 13.893977 11.672602 9.563170 43 H 9.543478 10.990400 12.973614 11.515183 9.219087 44 H 5.447265 6.535176 8.497623 7.874449 5.698883 45 H 4.794086 5.352348 7.042719 6.185362 4.162035 46 H 5.800600 6.837122 8.402388 6.322866 3.998324 47 H 5.422970 6.974907 8.863911 7.528830 5.150944 48 H 6.717127 8.090419 9.884828 8.023225 5.652201 41 42 43 44 45 41 H 0.000000 42 H 4.276881 0.000000 43 H 4.940705 2.515962 0.000000 44 H 4.659772 6.254519 4.729546 0.000000 45 H 4.481550 7.190949 6.130732 1.764358 0.000000 46 H 3.430704 6.523495 6.251290 4.645920 4.282215 47 H 4.746651 6.865559 6.111475 4.773612 4.877795 48 H 3.318473 5.172664 4.783181 4.466148 4.768394 46 47 48 46 H 0.000000 47 H 1.769497 0.000000 48 H 1.770246 1.765878 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2404096 0.0710640 0.0657657 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.4030210824 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3136.3631561685 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.59D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.031885 0.002011 0.004099 Rot= 0.999999 0.000316 0.000631 -0.000715 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= 39792492. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1649. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2414 1649. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3293. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3105 1582. Error on total polarization charges = 0.00933 SCF Done: E(RPW6B95D3) = -1797.55651971 A.U. after 11 cycles NFock= 11 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 -0.000082464 0.000379592 -0.000626877 2 9 -0.000189805 0.000849918 0.000775225 3 9 -0.001110361 0.000368727 0.000710161 4 8 -0.001213233 -0.000944371 0.000746636 5 7 0.002486110 -0.000147773 0.000687524 6 7 0.000264333 -0.003266714 0.001585486 7 7 -0.001628578 0.001279962 -0.000750539 8 7 -0.001130104 -0.000856548 -0.000530094 9 7 -0.000764830 0.000468010 -0.000859789 10 6 -0.005525349 -0.000257943 -0.000860184 11 6 0.003149749 0.001887798 -0.000243142 12 6 0.002684173 0.000770752 -0.000100266 13 6 -0.000248724 0.000099979 0.000328541 14 6 0.000524216 -0.000216442 0.000208026 15 6 -0.000034819 0.000067816 0.000275140 16 6 -0.000578481 -0.000588704 0.000019546 17 6 0.000126675 0.000075387 -0.000107545 18 6 0.000775852 -0.000596293 0.000058866 19 6 0.001253641 -0.000809286 0.001580641 20 6 0.000485568 -0.000167587 0.000171928 21 6 0.000673167 -0.000415031 -0.001079250 22 6 0.000692911 -0.000174887 -0.001104692 23 6 -0.000073456 0.000006879 0.000008224 24 6 -0.001046625 0.000318312 0.000940431 25 6 -0.000894446 0.000492964 0.000360456 26 6 0.000119594 -0.001382464 -0.000555953 27 6 -0.000328896 -0.000095180 0.000385963 28 6 0.001007320 -0.000043407 -0.000603546 29 6 0.000022853 -0.000258829 0.000002978 30 6 0.000079690 -0.000380514 0.000329111 31 6 0.000352387 0.000232637 -0.000151125 32 1 -0.000539935 -0.000181609 -0.000067231 33 1 0.000009003 0.000365382 -0.000636546 34 1 0.000770726 0.001732149 -0.000337196 35 1 0.000047668 0.000177668 0.000158093 36 1 0.000216296 -0.000012258 -0.000174191 37 1 -0.000224412 0.000233486 -0.000105356 38 1 0.000464245 -0.000208074 0.000060503 39 1 0.000002815 -0.000018483 0.000428593 40 1 -0.000275752 0.000176802 0.000016405 41 1 0.000175752 0.000110817 0.000293335 42 1 0.000182471 -0.000065990 0.000120530 43 1 -0.000097553 0.000075744 0.000138066 44 1 -0.000714446 0.000652539 -0.000800157 45 1 0.000364220 0.000318991 -0.000357641 46 1 -0.000303803 0.000088154 -0.000300867 47 1 -0.000300411 -0.000337612 -0.000087937 48 1 0.000375047 0.000195534 0.000049713 ------------------------------------------------------------------- Cartesian Forces: Max 0.005525349 RMS 0.000892240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004024867 RMS 0.000780395 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= 2.29D-04 DEPred=-3.61D-04 R=-6.34D-01 Trust test=-6.34D-01 RLast= 2.67D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Eigenvalues --- 0.00220 0.00381 0.00413 0.00633 0.00827 Eigenvalues --- 0.01189 0.01222 0.01307 0.01516 0.01689 Eigenvalues --- 0.01721 0.01738 0.01758 0.01830 0.01847 Eigenvalues --- 0.02050 0.02120 0.02125 0.02185 0.02193 Eigenvalues --- 0.02224 0.02226 0.02227 0.02240 0.02256 Eigenvalues --- 0.02261 0.02264 0.02281 0.02292 0.02297 Eigenvalues --- 0.02301 0.02316 0.02317 0.02391 0.02481 Eigenvalues --- 0.02517 0.02559 0.02601 0.04264 0.04477 Eigenvalues --- 0.05063 0.05136 0.05434 0.05614 0.05693 Eigenvalues --- 0.05896 0.06696 0.07115 0.09540 0.12677 Eigenvalues --- 0.15030 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16037 0.16570 Eigenvalues --- 0.17330 0.17959 0.18983 0.21975 0.22160 Eigenvalues --- 0.22362 0.22744 0.23353 0.23496 0.23698 Eigenvalues --- 0.23742 0.24481 0.24658 0.24944 0.24983 Eigenvalues --- 0.24997 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.26386 0.26744 0.27924 0.29505 0.29876 Eigenvalues --- 0.31094 0.32219 0.33365 0.34485 0.34900 Eigenvalues --- 0.34979 0.35017 0.35058 0.35171 0.35669 Eigenvalues --- 0.35847 0.35950 0.35961 0.35998 0.36004 Eigenvalues --- 0.36046 0.36221 0.36279 0.36308 0.36465 Eigenvalues --- 0.36976 0.39267 0.41353 0.42147 0.42941 Eigenvalues --- 0.43609 0.43779 0.44402 0.46075 0.46587 Eigenvalues --- 0.47168 0.47315 0.47480 0.47817 0.47938 Eigenvalues --- 0.48469 0.48845 0.49073 0.49669 0.52211 Eigenvalues --- 0.52596 0.53671 0.54522 0.56402 0.60192 Eigenvalues --- 0.63189 0.65313 1.28564 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-8.81881333D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.36893 0.32190 0.30917 Iteration 1 RMS(Cart)= 0.09761917 RMS(Int)= 0.00082271 Iteration 2 RMS(Cart)= 0.00249866 RMS(Int)= 0.00000566 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000564 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27397 -0.00057 0.00203 -0.00299 -0.00096 3.27301 R2 3.23393 0.00065 0.00205 -0.00141 0.00064 3.23457 R3 2.56058 0.00088 0.00284 -0.00235 0.00049 2.56107 R4 2.54196 -0.00136 -0.00518 0.00473 -0.00045 2.54151 R5 2.65690 -0.00076 -0.00486 0.00462 -0.00024 2.65666 R6 1.83871 -0.00131 -0.00374 0.00363 -0.00011 1.83860 R7 2.55113 -0.00265 -0.00169 -0.00007 -0.00176 2.54937 R8 2.53417 0.00214 0.00456 -0.00327 0.00128 2.53545 R9 2.72867 -0.00146 -0.00542 0.00457 -0.00086 2.72781 R10 2.49225 -0.00005 -0.00053 0.00048 -0.00005 2.49221 R11 2.56347 -0.00013 -0.00005 -0.00014 -0.00018 2.56329 R12 2.49587 -0.00402 -0.00582 0.00368 -0.00214 2.49373 R13 2.45928 -0.00012 -0.00130 0.00161 0.00031 2.45959 R14 2.60147 -0.00030 -0.00067 0.00058 -0.00009 2.60137 R15 2.19174 -0.00124 -0.00106 0.00077 -0.00028 2.19146 R16 2.03685 -0.00056 -0.00077 0.00019 -0.00058 2.03627 R17 2.03537 0.00034 0.00051 -0.00034 0.00016 2.03554 R18 2.92506 -0.00001 -0.00103 0.00180 0.00078 2.92584 R19 2.05130 0.00093 0.00171 -0.00101 0.00070 2.05200 R20 2.05409 -0.00040 0.00074 -0.00109 -0.00036 2.05373 R21 2.94866 0.00091 0.00070 0.00136 0.00206 2.95072 R22 2.86902 -0.00154 -0.00080 -0.00145 -0.00225 2.86678 R23 2.88952 0.00003 -0.00011 0.00025 0.00013 2.88965 R24 2.83486 -0.00038 -0.00160 0.00239 0.00079 2.83565 R25 2.05825 0.00003 0.00110 -0.00091 0.00019 2.05844 R26 2.05706 -0.00036 -0.00055 0.00028 -0.00028 2.05678 R27 2.05578 0.00042 0.00078 -0.00034 0.00044 2.05622 R28 2.05725 0.00003 -0.00006 0.00000 -0.00006 2.05719 R29 2.58339 0.00020 0.00002 -0.00011 -0.00010 2.58330 R30 2.03422 -0.00026 -0.00039 0.00012 -0.00027 2.03395 R31 2.76946 0.00049 0.00040 0.00012 0.00052 2.76997 R32 2.69510 0.00092 0.00171 -0.00098 0.00073 2.69583 R33 2.64475 -0.00093 -0.00170 0.00105 -0.00065 2.64410 R34 2.64443 -0.00133 -0.00199 0.00105 -0.00094 2.64349 R35 2.60962 0.00049 0.00016 0.00024 0.00040 2.61002 R36 2.04165 0.00025 0.00083 -0.00065 0.00018 2.04182 R37 2.64522 -0.00132 -0.00168 0.00067 -0.00100 2.64422 R38 2.04116 -0.00003 0.00021 -0.00027 -0.00006 2.04110 R39 2.64257 -0.00091 -0.00143 0.00075 -0.00068 2.64189 R40 2.61132 0.00068 0.00045 0.00008 0.00054 2.61186 R41 2.04158 -0.00014 0.00006 -0.00023 -0.00017 2.04141 R42 2.04042 -0.00007 0.00016 -0.00020 -0.00005 2.04037 R43 2.63028 -0.00080 -0.00100 0.00028 -0.00071 2.62956 R44 2.62656 -0.00016 -0.00031 0.00005 -0.00027 2.62629 R45 2.61261 -0.00022 0.00025 -0.00049 -0.00024 2.61237 R46 2.03723 0.00014 0.00004 0.00014 0.00018 2.03741 R47 2.61259 -0.00021 0.00010 -0.00026 -0.00016 2.61243 R48 2.62227 0.00021 -0.00017 0.00042 0.00026 2.62253 R49 2.04045 -0.00012 -0.00010 -0.00002 -0.00013 2.04033 R50 2.60947 -0.00053 -0.00080 0.00046 -0.00035 2.60912 R51 2.04037 0.00007 0.00024 -0.00018 0.00006 2.04043 A1 1.56281 -0.00048 -0.00128 0.00133 0.00005 1.56286 A2 1.85169 -0.00020 0.00597 -0.00598 -0.00000 1.85169 A3 1.91220 0.00180 0.00141 0.00165 0.00306 1.91525 A4 2.12883 -0.00099 -0.00403 0.00213 -0.00189 2.12693 A5 2.23949 -0.00082 0.00261 -0.00381 -0.00120 2.23829 A6 1.79275 -0.00384 -0.00491 -0.00117 -0.00608 1.78666 A7 1.79057 -0.00237 -0.00274 -0.00166 -0.00441 1.78617 A8 1.95582 0.00053 0.00131 0.00025 0.00157 1.95738 A9 2.00270 0.00396 0.00554 0.00118 0.00671 2.00941 A10 2.12617 -0.00208 -0.00272 -0.00092 -0.00364 2.12252 A11 2.15428 -0.00188 -0.00281 -0.00026 -0.00307 2.15121 A12 1.92654 0.00046 0.00070 0.00001 0.00071 1.92725 A13 2.13610 0.00030 0.00016 0.00086 0.00103 2.13712 A14 2.22040 -0.00076 -0.00081 -0.00091 -0.00171 2.21869 A15 1.96849 0.00018 0.00214 -0.00127 0.00087 1.96936 A16 1.88286 -0.00040 0.00200 -0.00522 -0.00322 1.87964 A17 1.88281 0.00001 -0.00160 0.00208 0.00048 1.88330 A18 1.93650 -0.00050 -0.00571 0.00469 -0.00102 1.93548 A19 1.89565 0.00038 0.00086 0.00040 0.00126 1.89691 A20 1.89562 0.00035 0.00246 -0.00075 0.00172 1.89734 A21 1.91136 -0.00004 0.00401 -0.00210 0.00189 1.91325 A22 1.92757 -0.00039 -0.00162 0.00594 0.00433 1.93190 A23 1.86886 0.00061 -0.00190 -0.00098 -0.00287 1.86598 A24 1.89723 0.00212 0.00294 0.00152 0.00445 1.90168 A25 1.94210 -0.00160 -0.00245 -0.00089 -0.00334 1.93876 A26 1.91688 -0.00076 -0.00109 -0.00345 -0.00453 1.91235 A27 1.94207 -0.00024 -0.00223 0.00227 0.00004 1.94211 A28 1.91359 0.00207 0.00074 0.00801 0.00875 1.92234 A29 1.88216 -0.00085 -0.00016 -0.00424 -0.00441 1.87774 A30 1.91914 -0.00174 -0.00143 -0.00066 -0.00209 1.91705 A31 1.91106 0.00038 0.00176 -0.00400 -0.00225 1.90881 A32 1.89489 0.00042 0.00144 -0.00156 -0.00012 1.89477 A33 1.91919 0.00033 -0.00249 0.00284 0.00035 1.91954 A34 1.92356 0.00034 0.00348 -0.00241 0.00107 1.92463 A35 1.93008 -0.00044 -0.00143 0.00044 -0.00098 1.92910 A36 1.89868 -0.00021 0.00111 -0.00118 -0.00008 1.89860 A37 1.89886 -0.00013 -0.00213 0.00143 -0.00069 1.89818 A38 1.89285 0.00011 0.00145 -0.00115 0.00031 1.89316 A39 1.98590 0.00027 0.00006 -0.00080 -0.00077 1.98514 A40 2.14817 0.00057 -0.00242 0.00223 -0.00023 2.14794 A41 2.14910 -0.00085 0.00237 -0.00151 0.00082 2.14992 A42 1.92760 0.00054 0.00075 -0.00003 0.00072 1.92832 A43 2.10775 -0.00017 0.00157 -0.00185 -0.00028 2.10747 A44 2.24764 -0.00037 -0.00238 0.00192 -0.00046 2.24718 A45 1.99258 -0.00086 -0.00084 -0.00075 -0.00159 1.99099 A46 2.08489 0.00074 0.00011 0.00101 0.00112 2.08601 A47 2.20565 0.00012 0.00073 -0.00026 0.00047 2.20612 A48 2.11348 0.00021 0.00151 -0.00119 0.00032 2.11379 A49 2.09087 0.00051 0.00021 0.00048 0.00069 2.09156 A50 2.07884 -0.00071 -0.00172 0.00071 -0.00101 2.07783 A51 2.10659 0.00043 0.00091 -0.00031 0.00060 2.10719 A52 2.09890 -0.00044 -0.00184 0.00112 -0.00072 2.09818 A53 2.07760 0.00001 0.00089 -0.00078 0.00012 2.07772 A54 2.08778 0.00050 0.00205 -0.00141 0.00065 2.08842 A55 2.09849 0.00027 0.00215 -0.00147 0.00067 2.09917 A56 2.09689 -0.00077 -0.00421 0.00289 -0.00132 2.09557 A57 2.09197 0.00039 0.00123 -0.00063 0.00060 2.09257 A58 2.09236 0.00069 0.00286 -0.00206 0.00080 2.09317 A59 2.09885 -0.00108 -0.00410 0.00269 -0.00141 2.09744 A60 2.08683 0.00075 0.00304 -0.00205 0.00099 2.08783 A61 2.09666 -0.00079 -0.00399 0.00269 -0.00130 2.09537 A62 2.09968 0.00004 0.00095 -0.00064 0.00031 2.09999 A63 2.10745 0.00010 -0.00020 0.00038 0.00018 2.10763 A64 2.08359 -0.00038 -0.00251 0.00192 -0.00059 2.08300 A65 2.09212 0.00027 0.00271 -0.00230 0.00041 2.09253 A66 2.10593 -0.00031 -0.00241 0.00185 -0.00055 2.10538 A67 2.13462 -0.00046 0.00096 -0.00157 -0.00060 2.13402 A68 2.04253 0.00077 0.00151 -0.00033 0.00119 2.04372 A69 2.09025 -0.00033 0.00006 -0.00072 -0.00066 2.08959 A70 2.09148 -0.00001 -0.00194 0.00188 -0.00005 2.09143 A71 2.10146 0.00035 0.00187 -0.00117 0.00071 2.10217 A72 2.06778 0.00013 0.00197 -0.00195 0.00002 2.06780 A73 2.07482 -0.00006 -0.00024 0.00016 -0.00007 2.07475 A74 2.14059 -0.00007 -0.00174 0.00179 0.00005 2.14064 A75 2.06200 0.00013 0.00145 -0.00127 0.00018 2.06218 A76 2.10110 -0.00024 -0.00303 0.00273 -0.00030 2.10080 A77 2.12009 0.00011 0.00157 -0.00145 0.00012 2.12021 A78 2.07762 -0.00005 -0.00009 0.00003 -0.00006 2.07756 A79 2.12105 0.00019 0.00155 -0.00125 0.00030 2.12135 A80 2.08451 -0.00014 -0.00146 0.00121 -0.00025 2.08427 A81 2.07268 0.00021 0.00193 -0.00190 0.00003 2.07271 A82 2.05696 0.00024 -0.00080 0.00144 0.00064 2.05760 A83 2.15337 -0.00046 -0.00120 0.00049 -0.00070 2.15267 A84 3.13909 0.00020 0.00201 -0.00233 -0.00032 3.13877 A85 3.14127 0.00006 -0.00008 0.00419 0.00411 3.14538 D1 0.00059 0.00013 -0.00128 0.00597 0.00468 0.00528 D2 3.13633 -0.00037 0.00077 -0.01070 -0.00993 3.12640 D3 0.00553 -0.00009 0.00083 -0.00390 -0.00307 0.00247 D4 -3.11674 -0.00004 0.00366 -0.00532 -0.00166 -3.11841 D5 1.24318 0.00048 -0.04756 0.04312 -0.00445 1.23873 D6 -0.84563 -0.00187 -0.05275 0.03888 -0.01387 -0.85950 D7 -2.93221 -0.00110 -0.04938 0.04027 -0.00911 -2.94132 D8 0.00571 0.00008 0.00069 -0.00042 0.00027 0.00598 D9 3.07495 -0.00004 0.00073 -0.00100 -0.00027 3.07468 D10 -0.00720 -0.00012 -0.00086 -0.00014 -0.00100 -0.00820 D11 -3.13161 -0.00028 -0.00480 0.00242 -0.00238 -3.13399 D12 -3.07056 0.00001 -0.00054 0.00014 -0.00040 -3.07096 D13 0.08822 -0.00015 -0.00449 0.00270 -0.00178 0.08643 D14 -1.36837 -0.00054 -0.02211 0.02151 -0.00060 -1.36897 D15 2.76991 0.00027 -0.01769 0.02009 0.00240 2.77231 D16 0.72516 0.00005 -0.02080 0.02262 0.00183 0.72699 D17 1.68630 -0.00057 -0.02219 0.02113 -0.00107 1.68523 D18 -0.45860 0.00023 -0.01777 0.01971 0.00194 -0.45666 D19 -2.50335 0.00002 -0.02088 0.02224 0.00136 -2.50199 D20 -0.00255 -0.00004 -0.00036 0.00088 0.00051 -0.00203 D21 3.12999 0.00002 0.00029 0.00027 0.00056 3.13056 D22 -0.00158 -0.00002 -0.00012 -0.00095 -0.00107 -0.00265 D23 -3.13396 -0.00009 -0.00079 -0.00033 -0.00112 -3.13508 D24 0.00520 0.00007 0.00056 0.00062 0.00118 0.00638 D25 3.12857 0.00025 0.00475 -0.00207 0.00268 3.13125 D26 -0.00657 -0.00013 0.00136 -0.00629 -0.00493 -0.01150 D27 3.14089 0.00037 -0.00068 0.01038 0.00971 -3.13259 D28 0.01110 0.00005 -0.00071 0.00321 0.00250 0.01360 D29 -3.14154 0.00008 -0.00056 0.00290 0.00234 -3.13920 D30 1.24133 0.00023 -0.01048 0.02000 0.00953 1.25086 D31 -2.93452 0.00104 -0.00817 0.02692 0.01874 -2.91578 D32 -0.82139 0.00048 -0.00915 0.02308 0.01392 -0.80746 D33 -2.92718 -0.00052 -0.01053 0.01576 0.00524 -2.92194 D34 -0.81985 0.00028 -0.00822 0.02269 0.01446 -0.80539 D35 1.29328 -0.00027 -0.00920 0.01884 0.00964 1.30292 D36 -0.84479 -0.00015 -0.01039 0.01792 0.00753 -0.83726 D37 1.26254 0.00066 -0.00809 0.02484 0.01675 1.27929 D38 -2.90751 0.00010 -0.00906 0.02099 0.01192 -2.89559 D39 -0.93292 -0.00035 -0.03092 -0.02960 -0.06051 -0.99344 D40 1.19397 -0.00129 -0.03369 -0.02347 -0.05714 1.13682 D41 -3.02908 -0.00013 -0.03165 -0.02334 -0.05498 -3.08406 D42 -3.03023 -0.00140 -0.03673 -0.03159 -0.06833 -3.09857 D43 -0.90334 -0.00234 -0.03950 -0.02546 -0.06496 -0.96830 D44 1.15680 -0.00117 -0.03746 -0.02533 -0.06280 1.09400 D45 1.12440 -0.00030 -0.03489 -0.02931 -0.06420 1.06019 D46 -3.03190 -0.00124 -0.03766 -0.02318 -0.06083 -3.09273 D47 -0.97176 -0.00008 -0.03562 -0.02305 -0.05867 -1.03043 D48 0.07789 0.00034 -0.00003 0.00970 0.00966 0.08755 D49 -3.07960 0.00072 0.00791 0.00570 0.01362 -3.06599 D50 2.16605 -0.00025 0.00225 0.00602 0.00827 2.17432 D51 -0.99144 0.00013 0.01020 0.00202 0.01222 -0.97922 D52 -2.01555 0.00087 0.00363 0.00506 0.00869 -2.00685 D53 1.11015 0.00125 0.01157 0.00107 0.01264 1.12279 D54 1.01994 0.00068 -0.00467 0.01215 0.00747 1.02741 D55 3.11298 0.00084 -0.00268 0.01096 0.00827 3.12125 D56 -1.07747 0.00092 0.00046 0.00826 0.00872 -1.06875 D57 -1.10372 -0.00060 -0.00315 0.00096 -0.00219 -1.10591 D58 0.98932 -0.00043 -0.00117 -0.00023 -0.00139 0.98793 D59 3.08206 -0.00036 0.00198 -0.00293 -0.00095 3.08111 D60 3.09891 -0.00028 -0.00513 0.00573 0.00059 3.09950 D61 -1.09124 -0.00012 -0.00315 0.00453 0.00139 -1.08985 D62 1.00150 -0.00004 0.00000 0.00183 0.00184 1.00334 D63 2.33248 -0.00007 -0.01313 -0.00003 -0.01316 2.31932 D64 -0.81552 -0.00062 -0.01090 -0.01825 -0.02915 -0.84467 D65 -1.81015 -0.00015 -0.01636 0.00766 -0.00870 -1.81884 D66 1.32504 -0.00069 -0.01413 -0.01055 -0.02468 1.30036 D67 0.28028 -0.00047 -0.01418 0.00144 -0.01274 0.26753 D68 -2.86772 -0.00101 -0.01195 -0.01677 -0.02873 -2.89645 D69 -0.01046 0.00005 -0.00026 0.00132 0.00106 -0.00941 D70 -3.14010 0.00001 -0.00042 0.00164 0.00122 -3.13888 D71 3.10984 -0.00000 -0.00331 0.00283 -0.00049 3.10935 D72 -0.01980 -0.00004 -0.00347 0.00315 -0.00032 -0.02012 D73 2.89779 0.00004 -0.00883 0.01100 0.00217 2.89996 D74 -0.24351 0.00003 -0.00921 0.01113 0.00192 -0.24159 D75 -0.25633 0.00008 -0.00867 0.01065 0.00198 -0.25435 D76 2.88556 0.00007 -0.00905 0.01078 0.00173 2.88729 D77 3.13370 -0.00002 -0.00174 0.00151 -0.00023 3.13347 D78 -0.02267 -0.00006 -0.00451 0.00375 -0.00076 -0.02343 D79 -0.00818 -0.00001 -0.00136 0.00138 0.00002 -0.00816 D80 3.11863 -0.00005 -0.00414 0.00362 -0.00052 3.11811 D81 -3.13754 0.00004 0.00204 -0.00151 0.00053 -3.13701 D82 -0.00343 0.00003 0.00205 -0.00175 0.00029 -0.00314 D83 0.00435 0.00003 0.00167 -0.00138 0.00029 0.00463 D84 3.13845 0.00002 0.00167 -0.00162 0.00005 3.13850 D85 0.00660 -0.00002 -0.00019 -0.00013 -0.00031 0.00629 D86 3.13982 -0.00002 -0.00087 0.00050 -0.00036 3.13946 D87 -3.12039 0.00003 0.00259 -0.00236 0.00022 -3.12017 D88 0.01283 0.00002 0.00191 -0.00173 0.00018 0.01301 D89 3.13780 0.00002 0.00152 -0.00142 0.00011 3.13790 D90 -0.00115 0.00003 0.00147 -0.00115 0.00032 -0.00083 D91 0.00456 0.00002 0.00217 -0.00202 0.00014 0.00471 D92 -3.13438 0.00003 0.00211 -0.00176 0.00036 -3.13403 D93 -3.14157 0.00000 -0.00122 0.00141 0.00020 -3.14138 D94 0.00406 -0.00002 -0.00199 0.00186 -0.00012 0.00394 D95 -0.00263 -0.00001 -0.00116 0.00115 -0.00002 -0.00264 D96 -3.14018 -0.00003 -0.00193 0.00160 -0.00033 -3.14052 D97 0.00099 -0.00002 -0.00042 0.00013 -0.00029 0.00070 D98 -3.13308 -0.00001 -0.00040 0.00035 -0.00004 -3.13313 D99 3.13854 0.00000 0.00035 -0.00032 0.00003 3.13856 D100 0.00447 0.00001 0.00037 -0.00009 0.00027 0.00474 D101 3.12915 0.00010 0.00288 -0.00116 0.00174 3.13088 D102 -0.00971 0.00006 -0.00273 0.00318 0.00045 -0.00926 D103 0.00264 -0.00025 -0.00466 0.00265 -0.00200 0.00064 D104 -3.13621 -0.00029 -0.01027 0.00699 -0.00329 -3.13950 D105 0.03230 0.00029 0.00114 -0.00079 0.00036 0.03266 D106 -3.13021 -0.00009 -0.00259 0.00129 -0.00128 -3.13149 D107 -3.12465 0.00065 0.00880 -0.00463 0.00416 -3.12048 D108 -0.00397 0.00026 0.00508 -0.00255 0.00252 -0.00145 D109 3.13937 0.00011 0.00242 -0.00145 0.00097 3.14034 D110 -0.00186 0.00006 0.00119 -0.00113 0.00006 -0.00180 D111 -0.00498 0.00016 0.00808 -0.00581 0.00226 -0.00272 D112 3.13698 0.00010 0.00685 -0.00549 0.00136 3.13834 D113 -3.13914 0.00008 0.00095 -0.00036 0.00058 -3.13856 D114 0.00161 -0.00011 -0.00313 0.00184 -0.00130 0.00031 D115 0.00209 0.00014 0.00218 -0.00069 0.00149 0.00358 D116 -3.14035 -0.00006 -0.00189 0.00151 -0.00039 -3.14075 D117 -0.00318 -0.00013 -0.00188 0.00086 -0.00102 -0.00419 D118 3.13763 -0.00027 -0.00439 0.00215 -0.00224 3.13539 D119 3.13927 0.00007 0.00227 -0.00136 0.00089 3.14016 D120 -0.00311 -0.00007 -0.00025 -0.00008 -0.00033 -0.00344 D121 3.12515 -0.00046 -0.00547 0.00282 -0.00265 3.12251 D122 0.00430 -0.00008 -0.00181 0.00079 -0.00101 0.00329 D123 -0.01567 -0.00032 -0.00302 0.00156 -0.00145 -0.01712 D124 -3.13652 0.00006 0.00064 -0.00046 0.00018 -3.13634 Item Value Threshold Converged? Maximum Force 0.004025 0.000002 NO RMS Force 0.000780 0.000001 NO Maximum Displacement 0.353293 0.000006 NO RMS Displacement 0.097752 0.000004 NO Predicted change in Energy=-4.530594D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902413 8.068325 6.701345 2 9 0 -1.702460 11.022344 3.034569 3 9 0 2.321482 9.177284 -0.075546 4 8 0 1.195415 8.337112 4.499619 5 7 0 1.078922 11.310259 4.970220 6 7 0 2.363682 11.114072 5.332011 7 7 0 2.150688 13.040578 4.173633 8 7 0 -0.467782 7.327267 6.521348 9 7 0 3.553516 3.984681 12.044754 10 6 0 2.963242 12.177399 4.832866 11 6 0 0.972727 12.455100 4.278682 12 6 0 0.052877 10.331912 5.241777 13 6 0 0.074276 9.146512 4.246003 14 6 0 -1.245190 8.326787 4.404717 15 6 0 -1.253061 7.104655 3.485701 16 6 0 -1.415341 7.892559 5.830965 17 6 0 -2.173125 7.339347 8.067551 18 6 0 -0.873173 7.012812 7.798756 19 6 0 2.804973 4.501149 11.325189 20 6 0 0.070567 6.371055 8.718587 21 6 0 -0.195005 6.295229 10.090257 22 6 0 0.695301 5.680286 10.948631 23 6 0 1.879687 5.133475 10.442515 24 6 0 2.160005 5.208287 9.074923 25 6 0 1.259210 5.822565 8.225493 26 6 0 0.198683 9.637292 2.815952 27 6 0 1.227780 9.182325 1.997263 28 6 0 1.316004 9.632239 0.693101 29 6 0 0.413543 10.527927 0.150473 30 6 0 -0.615955 10.990524 0.957986 31 6 0 -0.701441 10.538314 2.259714 32 1 0 4.021491 12.338937 4.955831 33 1 0 0.032009 12.813866 3.895789 34 1 0 1.015676 7.883430 5.341336 35 1 0 -2.073870 8.982618 4.140702 36 1 0 -2.735869 7.176418 8.970458 37 1 0 -1.096976 6.731729 10.494446 38 1 0 0.483754 5.627698 12.006509 39 1 0 3.074498 4.784607 8.686110 40 1 0 1.467631 5.875855 7.167423 41 1 0 1.949830 8.480813 2.383191 42 1 0 0.517043 10.854317 -0.873489 43 1 0 -1.347713 11.695205 0.592184 44 1 0 -0.905157 10.842411 5.215640 45 1 0 0.215465 9.946877 6.244983 46 1 0 -0.403666 6.463096 3.712744 47 1 0 -2.169516 6.534657 3.624216 48 1 0 -1.191622 7.410808 2.442827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.859152 0.000000 3 F 8.628159 5.410099 0.000000 4 O 4.659618 4.213611 4.786026 0.000000 5 N 5.418299 3.400842 5.617231 3.012414 0.000000 6 N 6.235657 4.671206 5.744092 3.125577 1.349070 7 N 7.526384 4.496386 5.745409 4.810551 2.185689 8 N 2.551274 5.228351 7.397403 2.805958 4.545604 9 N 9.322403 12.583220 13.243214 9.024044 10.480303 10 C 7.401460 5.131939 5.788354 4.240763 2.078812 11 C 6.334809 3.279823 5.614491 4.129918 1.341702 12 C 3.998488 2.903389 5.895222 2.415661 1.443494 13 C 4.006479 2.853613 4.871002 1.405845 2.493111 14 C 2.843887 3.058174 5.789408 2.442471 3.823924 15 C 3.740240 3.969102 5.454872 2.922672 5.032797 16 C 1.732005 4.206878 7.106422 2.964145 4.317743 17 C 1.711663 6.254350 9.481008 5.007268 5.994782 18 C 2.536973 6.281842 8.769001 4.113044 5.502667 19 C 8.165717 11.470716 12.331941 7.993354 9.472532 20 C 3.973488 7.555539 9.501490 4.788565 6.281940 21 C 4.686006 8.625588 10.861975 6.112102 7.279299 22 C 6.056874 9.844756 11.679295 6.992753 8.221019 23 C 6.743751 10.118706 11.277286 6.785980 8.290952 24 C 6.280268 9.230805 9.975474 5.626134 7.433128 25 C 4.968458 7.921798 9.016086 4.495459 6.383109 26 C 5.212939 2.362310 3.616440 2.349186 2.866097 27 C 6.358293 3.612199 2.343660 2.641442 3.659063 28 C 7.505989 4.065218 1.344911 4.022621 4.600621 29 C 7.743329 3.611084 2.348521 4.932147 4.927955 30 C 6.837639 2.343865 3.603410 4.781717 4.367249 31 C 5.538340 1.355258 4.055108 3.668859 3.333532 32 H 8.320180 6.179667 6.180682 4.920309 3.117225 33 H 6.245169 2.638111 5.851317 4.664702 2.123974 34 H 4.151534 4.749970 5.720297 0.972944 3.447445 35 H 2.842412 2.349885 6.093748 3.351675 4.005760 36 H 2.443789 7.147996 10.555114 6.065526 6.902403 37 H 4.408368 8.627036 11.375030 6.615909 7.497636 38 H 6.750375 10.694739 12.726070 8.012539 9.063944 39 H 7.102504 9.678254 9.830018 5.803271 7.770089 40 H 4.911359 7.322316 8.005567 3.639927 5.874652 41 H 6.508523 4.496987 2.582360 2.251457 3.931534 42 H 8.765418 4.497483 2.589430 5.972169 5.888339 43 H 7.272771 2.558092 4.499864 5.745636 5.020353 44 H 3.727185 2.329192 6.417203 3.346881 2.053213 45 H 3.668568 3.891250 6.706464 2.568646 2.056548 46 H 4.213341 4.788897 5.398554 2.586149 5.222480 47 H 3.515395 4.550292 6.390679 3.916368 5.930468 48 H 4.636174 3.695173 4.669533 3.284262 5.171925 6 7 8 9 10 6 N 0.000000 7 N 2.258015 0.000000 8 N 4.875613 6.708954 0.000000 9 N 9.864322 12.080221 7.606033 0.000000 10 C 1.318819 1.356432 6.176300 10.930709 0.000000 11 C 2.200594 1.319625 5.779212 11.777960 2.084798 12 C 2.441257 3.588678 3.307005 9.940942 3.470339 13 C 3.208127 4.413668 2.963221 9.978484 4.228097 14 C 4.653256 5.814225 2.466482 10.012574 5.720264 15 C 5.706585 6.877059 3.143465 10.300234 6.732369 16 C 4.990803 6.478071 1.301558 8.864098 6.207097 17 C 6.504948 8.146286 2.301974 7.737335 7.762229 18 C 5.777750 7.656318 1.376588 6.840589 7.084317 19 C 8.935529 11.157719 6.463339 1.159668 10.054856 20 C 6.262865 8.334628 2.456017 5.374859 7.561747 21 C 7.239408 9.274073 3.725133 4.817687 8.497918 22 C 7.990992 10.109037 4.864786 3.499422 9.206445 23 C 7.881563 10.094285 5.069406 2.586234 9.069681 24 C 6.994939 9.239454 4.232739 3.501283 8.198095 25 C 6.131243 8.325383 2.854949 4.819587 7.402537 26 C 3.632995 4.151623 4.417053 11.330389 4.261792 27 C 4.017769 4.524872 5.175280 11.548880 4.474700 28 C 4.981259 4.942426 6.516384 12.874837 5.131168 29 C 5.567311 5.051426 7.183942 13.933680 5.580907 30 C 5.293921 4.711414 6.662763 13.761641 5.406849 31 C 4.377840 4.249594 5.341062 12.522052 4.768397 32 H 2.095265 2.145702 6.908057 10.966560 1.077546 33 H 3.223156 2.148813 6.102960 12.520429 3.142504 34 H 3.500607 5.408137 1.975448 8.159455 4.742333 35 H 5.064996 5.857902 3.314692 10.914252 6.004849 36 H 7.399246 9.015338 3.341423 7.693819 8.637670 37 H 7.604724 9.502713 4.066455 5.619324 8.842748 38 H 8.842135 10.912534 5.820734 3.482012 10.025348 39 H 7.198428 9.453936 4.868168 3.485661 8.337460 40 H 5.622327 7.795036 2.503963 5.631680 6.884509 41 H 3.975030 4.902803 4.929489 10.776494 4.548918 42 H 6.479643 5.737768 8.251884 14.942995 6.347986 43 H 6.047985 5.184169 7.416748 14.650447 6.066319 44 H 3.282172 3.905880 3.775237 10.655752 4.110136 45 H 2.609732 4.196017 2.721317 8.962573 3.810457 46 H 5.649054 7.071096 2.939245 9.551138 6.726366 47 H 6.666145 7.828986 3.452174 10.495758 7.723120 48 H 5.890818 6.772077 4.143098 11.245074 6.759850 11 12 13 14 15 11 C 0.000000 12 C 2.506312 0.000000 13 C 3.428562 1.548288 0.000000 14 C 4.688071 2.531042 1.561452 0.000000 15 C 5.848950 3.899290 2.551287 1.529136 0.000000 16 C 5.378590 2.907448 2.510670 1.500562 2.479393 17 C 7.100904 4.679266 4.787576 3.905439 4.679203 18 C 6.739196 4.290937 4.251163 3.658473 4.330726 19 C 10.783122 8.864522 8.896684 8.884383 9.203448 20 C 7.585661 5.270381 5.263761 4.915849 5.447316 21 C 8.548802 6.313796 6.508274 6.128253 6.737567 22 C 9.511219 7.390435 7.571369 7.320675 7.843486 23 C 9.613615 7.576850 7.600048 7.511131 7.880159 24 C 8.770966 6.736805 6.571023 6.567436 6.817964 25 C 7.723335 5.540037 5.318743 5.209748 5.515513 26 C 3.267838 2.527525 1.517033 2.515227 2.995059 27 C 3.997622 3.637144 2.527585 3.555750 3.561844 28 C 4.576328 4.772367 3.794856 4.694680 4.559320 29 C 4.590076 5.107825 4.335525 5.069025 5.061632 30 C 3.961808 4.385427 3.832474 4.401294 4.679234 31 C 3.248560 3.082904 2.546408 3.128507 3.687458 32 H 3.125217 4.456434 5.126006 6.643719 7.574951 33 H 1.077159 2.823510 3.684280 4.692986 5.866401 34 H 4.693745 2.632861 1.918688 2.487033 3.032662 35 H 4.621572 2.748821 2.156962 1.089280 2.151627 36 H 7.976900 5.624705 5.839406 4.938771 5.682114 37 H 8.699216 6.471014 6.800445 6.296902 7.020394 38 H 10.323363 8.250872 8.530837 8.249944 8.820550 39 H 9.092817 7.194874 6.909565 7.038257 7.152247 40 H 7.202514 5.056292 4.601449 4.582468 4.739957 41 H 4.510274 3.898270 2.725972 3.783972 3.656207 42 H 5.414335 6.155066 5.414965 6.111738 6.016293 43 H 4.421782 5.043702 4.676354 5.088434 5.427205 44 H 2.646716 1.085874 2.185305 2.664880 4.133346 45 H 3.275815 1.086789 2.157879 2.853907 4.224741 46 H 6.174047 4.184986 2.777322 2.158780 1.088402 47 H 6.734513 4.687716 3.499002 2.162242 1.088106 48 H 5.787888 4.232700 2.804748 2.165848 1.088619 16 17 18 19 20 16 C 0.000000 17 C 2.425407 0.000000 18 C 2.222634 1.367022 0.000000 19 C 7.713574 6.591588 5.680928 0.000000 20 C 3.586260 2.528951 1.465806 4.215199 0.000000 21 C 4.709804 3.015706 2.495158 3.707243 1.399199 22 C 5.961499 4.391011 3.762639 2.445992 2.416723 23 C 6.303661 5.189567 4.254363 1.426571 2.788628 24 C 5.523738 4.932771 3.753010 2.445348 2.417593 25 C 4.143895 3.755861 2.479082 3.707242 1.398876 26 C 3.839202 6.203653 5.732810 10.275205 6.747282 27 C 4.831858 7.197994 6.540498 10.555148 7.376895 28 C 6.073251 8.474308 7.883161 11.899009 8.751849 29 C 6.523647 8.918409 8.515158 12.919570 9.529418 30 C 5.829436 8.142591 7.917354 12.700144 9.057468 31 C 4.501500 6.791922 6.568078 11.442253 7.725224 32 H 7.077802 8.547044 7.772231 10.172491 8.086021 33 H 5.482608 7.227487 7.050158 11.488541 8.048023 34 H 2.479852 4.230452 3.219416 7.102669 3.819206 35 H 2.116336 4.257973 4.324716 9.772591 5.689983 36 H 3.480383 1.076321 2.206646 6.588077 2.930552 37 H 4.816320 2.723438 2.719529 4.570648 2.155671 38 H 6.846423 5.050163 4.633032 2.668589 3.396135 39 H 6.161970 5.869145 4.619135 2.667908 3.397275 40 H 3.763608 4.025809 2.677801 4.578790 2.145488 41 H 4.853613 7.114327 6.281140 9.824883 6.936854 42 H 7.579962 9.976684 9.586329 13.942924 10.597495 43 H 6.473756 8.691140 8.607245 13.571907 9.818173 44 H 3.056230 4.691759 4.619453 9.555275 5.763307 45 H 2.655403 3.978232 3.494007 7.884796 4.350427 46 H 2.748402 4.781542 4.149472 8.490814 5.029099 47 H 2.698595 4.515613 4.397263 9.390723 5.567527 48 H 3.429520 5.710164 5.380128 10.165395 6.485320 21 22 23 24 25 21 C 0.000000 22 C 1.381161 0.000000 23 C 2.403768 1.399259 0.000000 24 C 2.785394 2.424649 1.398028 0.000000 25 C 2.411534 2.784550 2.403127 1.382136 0.000000 26 C 8.014979 9.057869 9.015243 7.914391 6.703730 27 C 8.709546 9.626776 9.388314 8.170391 7.076710 28 C 10.085898 11.008139 10.752102 9.515179 8.441195 29 C 10.820600 11.839732 11.712209 10.535394 9.384111 30 C 10.277226 11.389953 11.423202 10.345283 9.112667 31 C 8.920631 10.052294 10.140648 9.112856 7.853213 32 H 8.981513 9.555879 9.306433 8.442643 7.796409 33 H 8.995309 10.053382 10.259724 9.444396 8.314484 34 H 5.151736 6.033096 5.859249 4.733450 3.553145 35 H 6.793335 8.057395 8.376118 7.517833 6.146615 36 H 2.913149 4.233735 5.257749 5.277692 4.283520 37 H 1.080487 2.126987 3.378998 3.865727 3.395045 38 H 2.139704 1.080103 2.153824 3.402928 3.864633 39 H 3.865652 3.403208 2.152729 1.080268 2.141214 40 H 3.388686 3.864230 3.383363 2.136254 1.079718 41 H 8.293127 9.098547 8.727101 7.452038 6.455675 42 H 11.895210 12.906003 12.752912 11.556292 10.424050 43 H 10.986440 12.149451 12.267902 11.240153 9.977542 44 H 6.703960 7.878845 8.226028 7.485496 6.240397 45 H 5.318755 6.368544 6.599829 5.851840 4.692736 46 H 6.383134 7.360611 7.229897 6.074530 4.851839 47 H 6.765036 7.911017 8.052860 7.086199 5.782299 48 H 7.792365 8.882786 8.866464 7.750432 6.478296 26 27 28 29 30 26 C 0.000000 27 C 1.391506 0.000000 28 C 2.398943 1.382406 0.000000 29 C 2.818542 2.425750 1.382440 0.000000 30 C 2.438629 2.783710 2.376462 1.387782 0.000000 31 C 1.389772 2.372653 2.710228 2.385832 1.380687 32 H 5.147021 5.149966 5.728590 6.276027 6.269521 33 H 3.359233 4.268766 4.693464 4.404370 3.517829 34 H 3.181363 3.593736 4.975402 5.856705 5.615159 35 H 2.710731 3.941460 4.878444 4.949458 4.035701 36 H 7.248823 8.267988 9.537472 9.947037 9.123658 37 H 8.311456 9.143961 10.502466 11.121626 10.455275 38 H 10.031174 10.647721 12.030054 12.828982 12.330415 39 H 8.141106 8.215288 9.512099 10.626548 10.576235 40 H 5.890156 6.141728 7.486672 8.484720 8.310131 41 H 2.142718 1.078153 2.141009 3.396452 3.861750 42 H 3.898010 3.397341 2.141499 1.079695 2.157902 43 H 3.401689 3.862898 3.370668 2.158626 1.079748 44 H 2.903322 4.202768 5.181837 5.243452 4.270034 45 H 3.443019 4.433109 5.668649 6.125350 5.452779 46 H 3.352996 3.605370 4.703082 5.466302 5.303901 47 H 3.985976 4.604209 5.507749 5.889422 5.420063 48 H 2.651302 3.031552 3.779482 4.189019 3.917973 31 32 33 34 35 31 C 0.000000 32 H 5.728645 0.000000 33 H 2.897038 4.155143 0.000000 34 H 4.415121 5.388420 5.231290 0.000000 35 H 2.800334 7.005908 4.378718 3.492139 0.000000 36 H 7.776588 9.403762 8.074294 5.267303 5.198763 37 H 9.080603 9.397645 9.044847 5.687201 6.811085 38 H 10.978108 10.357044 10.845684 7.056614 8.925685 39 H 9.416019 8.478188 9.832238 5.002896 8.049206 40 H 7.108376 7.292789 7.803883 2.751221 5.599576 41 H 3.358243 5.078915 4.974066 3.159135 4.419368 42 H 3.376614 6.961769 5.178910 6.906436 5.946277 43 H 2.129958 6.948680 3.750845 6.532203 4.525198 44 H 2.978502 5.155478 2.550866 3.530010 2.445448 45 H 4.131935 4.676505 3.711063 2.390550 3.255588 46 H 4.336746 7.460079 6.368327 2.585381 3.052986 47 H 4.477318 8.590194 6.659499 3.861754 2.503681 48 H 3.170978 7.601197 5.727251 3.673811 2.476232 36 37 38 39 40 36 H 0.000000 37 H 2.281723 0.000000 38 H 4.688509 2.450291 0.000000 39 H 6.289832 4.945964 4.295091 0.000000 40 H 4.755188 4.287051 4.944324 2.465614 0.000000 41 H 8.188364 8.839388 10.143860 7.392807 5.468748 42 H 11.000531 12.199620 13.900108 11.608957 9.504997 43 H 9.619869 11.079429 13.055870 11.524927 9.220888 44 H 5.557848 6.693303 8.673997 8.036094 5.840057 45 H 4.879962 5.487952 7.205725 6.386095 4.357985 46 H 5.795822 6.822340 8.382836 6.296770 3.972583 47 H 5.414325 6.956237 8.838849 7.495674 5.120271 48 H 6.711900 8.080759 9.871696 8.004704 5.634671 41 42 43 44 45 41 H 0.000000 42 H 4.276957 0.000000 43 H 4.941033 2.516467 0.000000 44 H 4.663782 6.253022 4.722230 0.000000 45 H 4.480045 7.182412 6.119993 1.765594 0.000000 46 H 3.373105 6.415922 6.164745 4.657102 4.351125 47 H 4.721936 6.790171 6.041509 4.763190 4.919330 48 H 3.319215 5.076933 4.669615 4.421137 4.782043 46 47 48 46 H 0.000000 47 H 1.769516 0.000000 48 H 1.769667 1.766238 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2391937 0.0700469 0.0654771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3132.0789527481 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3132.0391312377 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.054278 0.002143 -0.006659 Rot= 0.999999 -0.000328 -0.000660 0.001367 Ang= -0.18 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39770643. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2748. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 3576 3325. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 3186 2654. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55690844 A.U. after 10 cycles NFock= 10 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 -0.000216079 0.000656247 -0.000213280 2 9 -0.000639004 0.000520099 0.000402553 3 9 -0.000953583 0.000381015 0.000569868 4 8 -0.001711299 -0.000191134 0.000853920 5 7 0.000493977 -0.000850443 0.000934205 6 7 0.000112484 -0.001047557 0.000371014 7 7 -0.000974279 -0.000178909 -0.000145107 8 7 -0.000065358 0.000614806 -0.000004843 9 7 -0.000476208 0.000494634 -0.000633206 10 6 -0.001756784 0.000077183 -0.000310297 11 6 0.001449801 0.001474572 -0.000144672 12 6 0.001127854 0.000257731 -0.000385173 13 6 0.000153552 -0.000073656 0.000095489 14 6 0.000636386 0.000011495 0.000163786 15 6 0.000025123 -0.000122461 0.000215315 16 6 0.000278696 -0.000417829 -0.000434917 17 6 -0.000024951 -0.000094278 -0.000088022 18 6 0.000422528 -0.000136722 -0.000150393 19 6 0.000702620 -0.000850780 0.001130460 20 6 0.000293901 -0.000066571 0.000070587 21 6 0.000464024 -0.000323762 -0.000662035 22 6 0.000325290 -0.000014701 -0.000810631 23 6 0.000139667 0.000054224 -0.000002612 24 6 -0.000817556 0.000300980 0.000581110 25 6 -0.000501276 0.000290936 0.000202838 26 6 0.000024206 -0.000318343 -0.000636284 27 6 -0.000228681 -0.000080086 0.000254785 28 6 0.000860821 -0.000166405 -0.000636631 29 6 0.000096335 -0.000233444 0.000041276 30 6 0.000025989 -0.000211211 0.000231111 31 6 0.000497132 0.000031883 -0.000402828 32 1 -0.000185266 -0.000060350 -0.000019002 33 1 0.000110517 0.000151525 -0.000270738 34 1 0.000532674 0.000040760 -0.000670525 35 1 -0.000150194 0.000244435 -0.000074618 36 1 0.000082438 -0.000004018 -0.000109862 37 1 -0.000148508 0.000119911 -0.000032524 38 1 0.000299554 -0.000140389 0.000061197 39 1 0.000038619 -0.000026524 0.000264110 40 1 -0.000214499 0.000144531 -0.000086601 41 1 0.000054343 0.000152333 0.000175429 42 1 0.000139811 -0.000047458 0.000076076 43 1 -0.000069087 0.000063850 0.000082204 44 1 -0.000343821 0.000131906 -0.000383680 45 1 0.000026096 -0.000388577 0.000373480 46 1 0.000102351 0.000122330 -0.000025276 47 1 -0.000134686 -0.000280056 0.000020766 48 1 0.000094331 -0.000011722 0.000162177 ------------------------------------------------------------------- Cartesian Forces: Max 0.001756784 RMS 0.000471928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001879249 RMS 0.000379721 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.89D-04 DEPred=-4.53D-04 R= 8.58D-01 TightC=F SS= 1.41D+00 RLast= 2.01D-01 DXNew= 2.5227D-01 6.0183D-01 Trust test= 8.58D-01 RLast= 2.01D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 0 Eigenvalues --- 0.00237 0.00381 0.00485 0.00632 0.00820 Eigenvalues --- 0.01190 0.01225 0.01389 0.01522 0.01699 Eigenvalues --- 0.01733 0.01742 0.01769 0.01832 0.01847 Eigenvalues --- 0.02054 0.02122 0.02125 0.02185 0.02193 Eigenvalues --- 0.02225 0.02226 0.02228 0.02246 0.02256 Eigenvalues --- 0.02262 0.02270 0.02281 0.02293 0.02298 Eigenvalues --- 0.02300 0.02317 0.02320 0.02391 0.02484 Eigenvalues --- 0.02514 0.02557 0.02597 0.04341 0.04561 Eigenvalues --- 0.05047 0.05303 0.05430 0.05651 0.05689 Eigenvalues --- 0.05920 0.07017 0.07547 0.09638 0.12671 Eigenvalues --- 0.15594 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16026 0.16179 0.16584 Eigenvalues --- 0.17489 0.18916 0.20193 0.21994 0.22335 Eigenvalues --- 0.22465 0.22871 0.23327 0.23485 0.23721 Eigenvalues --- 0.23813 0.24430 0.24661 0.24945 0.24981 Eigenvalues --- 0.24997 0.24999 0.25000 0.25000 0.25218 Eigenvalues --- 0.26063 0.27693 0.27872 0.29510 0.29976 Eigenvalues --- 0.31090 0.31776 0.33640 0.34771 0.34954 Eigenvalues --- 0.34981 0.35053 0.35151 0.35220 0.35841 Eigenvalues --- 0.35941 0.35950 0.35997 0.36004 0.36041 Eigenvalues --- 0.36186 0.36223 0.36298 0.36368 0.36489 Eigenvalues --- 0.38504 0.39732 0.41397 0.42164 0.42933 Eigenvalues --- 0.43569 0.43819 0.44983 0.46075 0.46745 Eigenvalues --- 0.47258 0.47336 0.47502 0.47838 0.47969 Eigenvalues --- 0.48487 0.48830 0.49046 0.49915 0.52563 Eigenvalues --- 0.53287 0.53626 0.54478 0.56844 0.60328 Eigenvalues --- 0.63927 0.65233 1.28888 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.32391901D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.55164 0.21064 0.27282 -0.03510 Iteration 1 RMS(Cart)= 0.02429102 RMS(Int)= 0.00006948 Iteration 2 RMS(Cart)= 0.00016559 RMS(Int)= 0.00000247 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27301 -0.00012 0.00099 -0.00097 0.00001 3.27303 R2 3.23457 0.00040 0.00014 0.00076 0.00090 3.23547 R3 2.56107 0.00089 0.00040 0.00078 0.00117 2.56224 R4 2.54151 -0.00117 -0.00100 -0.00066 -0.00166 2.53986 R5 2.65666 -0.00082 -0.00102 -0.00047 -0.00149 2.65517 R6 1.83860 -0.00070 -0.00094 -0.00016 -0.00110 1.83750 R7 2.54937 -0.00085 0.00053 -0.00156 -0.00103 2.54835 R8 2.53545 0.00119 0.00039 0.00136 0.00174 2.53719 R9 2.72781 -0.00091 -0.00086 -0.00098 -0.00184 2.72596 R10 2.49221 -0.00002 -0.00009 -0.00002 -0.00011 2.49210 R11 2.56329 -0.00024 0.00008 -0.00037 -0.00028 2.56300 R12 2.49373 -0.00188 -0.00024 -0.00211 -0.00235 2.49138 R13 2.45959 -0.00037 -0.00053 0.00012 -0.00041 2.45918 R14 2.60137 -0.00046 -0.00013 -0.00039 -0.00052 2.60086 R15 2.19146 -0.00092 -0.00010 -0.00039 -0.00049 2.19097 R16 2.03627 -0.00020 0.00013 -0.00053 -0.00040 2.03586 R17 2.03554 0.00005 0.00007 0.00008 0.00015 2.03569 R18 2.92584 -0.00032 -0.00080 0.00024 -0.00056 2.92528 R19 2.05200 0.00038 0.00008 0.00069 0.00078 2.05278 R20 2.05373 0.00049 0.00032 0.00034 0.00067 2.05440 R21 2.95072 -0.00135 -0.00107 -0.00080 -0.00187 2.94884 R22 2.86678 -0.00013 0.00104 -0.00159 -0.00054 2.86623 R23 2.88965 0.00001 -0.00011 0.00013 0.00002 2.88967 R24 2.83565 -0.00111 -0.00103 -0.00058 -0.00161 2.83404 R25 2.05844 0.00028 0.00011 0.00041 0.00052 2.05896 R26 2.05678 0.00000 -0.00000 -0.00010 -0.00010 2.05668 R27 2.05622 0.00026 -0.00005 0.00053 0.00048 2.05670 R28 2.05719 -0.00015 0.00004 -0.00024 -0.00021 2.05699 R29 2.58330 0.00026 0.00011 0.00012 0.00023 2.58353 R30 2.03395 -0.00013 0.00005 -0.00029 -0.00024 2.03371 R31 2.76997 0.00014 -0.00018 0.00045 0.00028 2.77025 R32 2.69583 0.00061 0.00003 0.00094 0.00096 2.69679 R33 2.64410 -0.00059 -0.00006 -0.00080 -0.00087 2.64324 R34 2.64349 -0.00087 0.00001 -0.00121 -0.00119 2.64230 R35 2.61002 0.00023 -0.00017 0.00044 0.00027 2.61028 R36 2.04182 0.00016 0.00011 0.00022 0.00033 2.04215 R37 2.64422 -0.00076 0.00012 -0.00119 -0.00107 2.64315 R38 2.04110 0.00001 0.00009 -0.00005 0.00003 2.04113 R39 2.64189 -0.00055 0.00002 -0.00081 -0.00079 2.64110 R40 2.61186 0.00036 -0.00017 0.00062 0.00044 2.61230 R41 2.04141 -0.00005 0.00010 -0.00017 -0.00007 2.04134 R42 2.04037 0.00005 0.00005 0.00003 0.00008 2.04045 R43 2.62956 -0.00046 0.00016 -0.00080 -0.00064 2.62893 R44 2.62629 0.00017 0.00010 -0.00001 0.00008 2.62637 R45 2.61237 -0.00011 0.00019 -0.00029 -0.00010 2.61227 R46 2.03741 0.00000 -0.00009 0.00012 0.00003 2.03744 R47 2.61243 -0.00029 0.00010 -0.00037 -0.00027 2.61217 R48 2.62253 0.00015 -0.00018 0.00033 0.00014 2.62267 R49 2.04033 -0.00007 0.00004 -0.00016 -0.00012 2.04021 R50 2.60912 -0.00029 -0.00001 -0.00039 -0.00040 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-0.00002 -0.00036 -0.00038 -0.00075 -3.14149 D117 -0.00419 -0.00004 -0.00022 -0.00091 -0.00113 -0.00532 D118 3.13539 -0.00008 -0.00043 -0.00201 -0.00244 3.13295 D119 3.14016 0.00004 0.00011 0.00100 0.00111 3.14127 D120 -0.00344 -0.00000 -0.00010 -0.00009 -0.00020 -0.00363 D121 3.12251 -0.00008 -0.00105 -0.00155 -0.00260 3.11990 D122 0.00329 -0.00003 -0.00004 -0.00113 -0.00117 0.00212 D123 -0.01712 -0.00004 -0.00084 -0.00048 -0.00132 -0.01845 D124 -3.13634 0.00001 0.00016 -0.00006 0.00011 -3.13623 Item Value Threshold Converged? Maximum Force 0.001879 0.000002 NO RMS Force 0.000380 0.000001 NO Maximum Displacement 0.117539 0.000006 NO RMS Displacement 0.024323 0.000004 NO Predicted change in Energy=-6.622199D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.909896 8.065921 6.690548 2 9 0 -1.696629 11.040829 3.041320 3 9 0 2.306904 9.177324 -0.084375 4 8 0 1.180992 8.321407 4.484759 5 7 0 1.079942 11.284240 4.989927 6 7 0 2.357669 11.071484 5.364992 7 7 0 2.175090 13.012245 4.220473 8 7 0 -0.473738 7.328794 6.510204 9 7 0 3.578222 4.030649 12.038414 10 6 0 2.970151 12.134760 4.881833 11 6 0 0.992067 12.436827 4.306946 12 6 0 0.043029 10.313318 5.240886 13 6 0 0.063048 9.135521 4.236555 14 6 0 -1.255700 8.315753 4.391227 15 6 0 -1.257338 7.090085 3.476884 16 6 0 -1.424759 7.885292 5.817849 17 6 0 -2.176765 7.341741 8.057843 18 6 0 -0.875755 7.018620 7.789428 19 6 0 2.820352 4.537806 11.322415 20 6 0 0.072190 6.385007 8.710812 21 6 0 -0.190737 6.311793 10.082667 22 6 0 0.704069 5.704750 10.942210 23 6 0 1.890727 5.162516 10.438055 24 6 0 2.167919 5.235255 9.070142 25 6 0 1.263085 5.841818 8.219081 26 6 0 0.189101 9.634849 2.809916 27 6 0 1.214526 9.177232 1.988673 28 6 0 1.306766 9.635524 0.687766 29 6 0 0.411945 10.542670 0.151919 30 6 0 -0.612646 11.009809 0.963179 31 6 0 -0.702069 10.549597 2.261609 32 1 0 4.028175 12.285356 5.018030 33 1 0 0.059829 12.807139 3.914207 34 1 0 1.004866 7.865293 5.325252 35 1 0 -2.085046 8.969971 4.124178 36 1 0 -2.737454 7.180799 8.962231 37 1 0 -1.094549 6.745396 10.486326 38 1 0 0.495079 5.654382 12.000722 39 1 0 3.084801 4.815628 8.682666 40 1 0 1.469685 5.893641 7.160539 41 1 0 1.931425 8.468546 2.371118 42 1 0 0.519234 10.875528 -0.869503 43 1 0 -1.337165 11.725108 0.603450 44 1 0 -0.910643 10.832365 5.207497 45 1 0 0.191241 9.917932 6.242674 46 1 0 -0.404453 6.454443 3.707210 47 1 0 -2.170859 6.515055 3.615985 48 1 0 -1.195286 7.392996 2.433213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.861991 0.000000 3 F 8.622634 5.410259 0.000000 4 O 4.654690 4.214199 4.783018 0.000000 5 N 5.400787 3.400832 5.629660 3.007288 0.000000 6 N 6.207877 4.673084 5.769404 3.118060 1.348527 7 N 7.511623 4.501898 5.766777 4.802295 2.185729 8 N 2.551616 5.225688 7.391719 2.797470 4.513393 9 N 9.326241 12.566398 13.231271 9.011938 10.418117 10 C 7.375761 5.134491 5.818036 4.230888 2.075562 11 C 6.325480 3.283246 5.624666 4.123590 1.342625 12 C 3.983978 2.897201 5.896950 2.415449 1.442518 13 C 4.000565 2.855739 4.868992 1.405057 2.493719 14 C 2.843529 3.072898 5.784935 2.438492 3.824340 15 C 3.743106 3.998884 5.453710 2.911600 5.034194 16 C 1.732011 4.211940 7.101472 2.959267 4.302538 17 C 1.712137 6.251342 9.474617 5.000120 5.963351 18 C 2.538130 6.276665 8.762768 4.104668 5.464199 19 C 8.169304 11.457266 12.324919 7.984778 9.415084 20 C 3.974893 7.546425 9.494541 4.778976 6.234022 21 C 4.687990 8.614641 10.854411 6.103831 7.230204 22 C 6.059084 9.831640 11.671051 6.983768 8.167109 23 C 6.746817 10.106204 11.270023 6.776728 8.234985 24 C 6.281667 9.218791 9.968170 5.614632 7.377132 25 C 4.969589 7.911942 9.009026 4.483331 6.330950 26 C 5.208131 2.363537 3.615431 2.348207 2.875158 27 C 6.352440 3.613292 2.343250 2.638940 3.669484 28 C 7.501819 4.066261 1.344034 4.019936 4.612841 29 C 7.740968 3.611494 2.347525 4.929396 4.939885 30 C 6.837148 2.344067 3.602659 4.779767 4.376627 31 C 5.537025 1.355879 4.054713 3.667853 3.340506 32 H 8.290825 6.183010 6.217490 4.909555 3.113696 33 H 6.245517 2.639493 5.849237 4.658790 2.125330 34 H 4.150861 4.753782 5.716712 0.972362 3.436172 35 H 2.843227 2.368945 6.086390 3.349277 4.015284 36 H 2.444119 7.144251 10.548589 6.058296 6.869493 37 H 4.409898 8.616342 11.367668 6.609137 7.452511 38 H 6.753319 10.681211 12.717838 8.004573 9.010472 39 H 7.104176 9.666436 9.822960 5.791148 7.713541 40 H 4.911254 7.313484 7.998268 3.624526 5.824260 41 H 6.500613 4.497619 2.583176 2.247728 3.938440 42 H 8.763972 4.497990 2.587680 5.969052 5.900369 43 H 7.274331 2.557472 4.499283 5.743766 5.027718 44 H 3.721514 2.313775 6.410592 3.346968 2.052793 45 H 3.639724 3.882475 6.712383 2.572696 2.055715 46 H 4.215970 4.811243 5.398302 2.569781 5.213034 47 H 3.521973 4.586694 6.389891 3.905455 5.933005 48 H 4.638708 3.732000 4.667699 3.273757 5.182203 6 7 8 9 10 6 N 0.000000 7 N 2.260490 0.000000 8 N 4.830745 6.675386 0.000000 9 N 9.777406 11.989915 7.606396 0.000000 10 C 1.318762 1.356282 6.132640 10.828805 0.000000 11 C 2.201929 1.318380 5.752820 11.710150 2.081959 12 C 2.438806 3.587636 3.284143 9.908375 3.466210 13 C 3.207274 4.414744 2.953283 9.964195 4.226471 14 C 4.647440 5.818635 2.464876 10.010414 5.716932 15 C 5.699540 6.885235 3.141980 10.297698 6.730103 16 C 4.966252 6.464996 1.301340 8.864735 6.184605 17 C 6.459374 8.112871 2.301229 7.741328 7.716917 18 C 5.723515 7.613714 1.376314 6.842497 7.029935 19 C 8.854033 11.075652 6.465139 1.159409 9.960785 20 C 6.195239 8.276812 2.455901 5.376634 7.491256 21 C 7.169761 9.211868 3.725168 4.820127 8.422994 22 C 7.914643 10.037188 4.864918 3.502147 9.121859 23 C 7.801916 10.017856 5.070648 2.586487 8.980475 24 C 6.915613 9.165202 4.232557 3.500096 8.111022 25 C 6.057502 8.260487 2.854455 4.819492 7.324781 26 C 3.646233 4.164208 4.410145 11.316288 4.275117 27 C 4.036644 4.539927 5.168288 11.535670 4.494392 28 C 5.004281 4.963492 6.510913 12.861235 5.157832 29 C 5.589420 5.075492 7.179222 13.918351 5.608142 30 C 5.310605 4.731932 6.658727 13.745286 5.427503 31 C 4.389231 4.263781 5.336315 12.506138 4.781580 32 H 2.093911 2.144386 6.860125 10.845664 1.077333 33 H 3.224491 2.147137 6.085734 12.466299 3.139804 34 H 3.480131 5.392688 1.969318 8.148202 4.720944 35 H 5.068894 5.873500 3.314045 10.913507 6.012066 36 H 7.351042 8.979037 3.340471 7.698968 8.588837 37 H 7.540616 9.445890 4.066363 5.622599 8.773674 38 H 8.766250 10.839412 5.821345 3.484781 9.939811 39 H 7.118386 9.376742 4.868141 3.481480 8.247980 40 H 5.551806 7.734087 2.501898 5.631193 6.811421 41 H 3.990018 4.911689 4.920963 10.763991 4.563306 42 H 6.502859 5.763269 8.247751 14.927294 6.377344 43 H 6.062285 5.203413 7.413691 14.632981 6.084845 44 H 3.280830 3.904848 3.763368 10.633657 4.106440 45 H 2.606610 4.195203 2.686523 8.928737 3.806383 46 H 5.629797 7.065568 2.937016 9.547012 6.710714 47 H 6.657900 7.840035 3.452374 10.495786 7.720973 48 H 5.894920 6.791884 4.140846 11.240625 6.769854 11 12 13 14 15 11 C 0.000000 12 C 2.506434 0.000000 13 C 3.430255 1.547994 0.000000 14 C 4.694977 2.529601 1.560461 0.000000 15 C 5.859734 3.897677 2.550359 1.529147 0.000000 16 C 5.370321 2.895272 2.505421 1.499710 2.478004 17 C 7.076060 4.657575 4.778771 3.903990 4.679088 18 C 6.706222 4.265473 4.240934 3.657141 4.329982 19 C 10.721658 8.834877 8.885444 8.884168 9.202936 20 C 7.540871 5.241456 5.252084 4.914254 5.445988 21 C 8.501412 6.285673 6.497297 6.127193 6.736449 22 C 9.456772 7.360772 7.559557 7.319386 7.842026 23 C 9.555819 7.546874 7.588397 7.510461 7.879323 24 C 8.713972 6.705601 6.557905 6.565278 6.815960 25 C 7.672835 5.509309 5.305571 5.207408 5.513541 26 C 3.276726 2.528097 1.516746 2.515553 3.002142 27 C 4.006100 3.638679 2.525988 3.551960 3.561048 28 C 4.587462 4.773609 3.793514 4.692936 4.564326 29 C 4.603111 5.107474 4.334288 5.070693 5.075652 30 C 3.973948 4.383353 3.832037 4.407149 4.700912 31 C 3.258088 3.080112 2.546650 3.135576 3.708563 32 H 3.121944 4.451965 5.123905 6.638521 7.569850 33 H 1.077239 2.824801 3.685742 4.704329 5.883102 34 H 4.683592 2.631553 1.919834 2.487061 3.022413 35 H 4.639086 2.753238 2.157392 1.089556 2.153617 36 H 7.950272 5.602871 5.830588 4.937387 5.682253 37 H 8.656274 6.445059 6.790608 6.296207 7.019800 38 H 10.268531 8.222251 8.519816 8.249396 8.819752 39 H 9.033777 7.163994 6.896403 7.036140 7.150349 40 H 7.154327 5.025331 4.586730 4.578585 4.736818 41 H 4.514097 3.899332 2.723150 3.776499 3.645693 42 H 5.427417 6.154649 5.413646 6.113765 6.031324 43 H 4.432578 5.040228 4.676110 5.096821 5.454029 44 H 2.646809 1.086285 2.184051 2.668088 4.137618 45 H 3.276156 1.087141 2.157108 2.844024 4.212446 46 H 6.172428 4.176519 2.772534 2.158002 1.088348 47 H 6.748993 4.687046 3.498898 2.163569 1.088361 48 H 5.808238 4.236122 2.805680 2.165398 1.088510 16 17 18 19 20 16 C 0.000000 17 C 2.424569 0.000000 18 C 2.222532 1.367143 0.000000 19 C 7.715366 6.594745 5.683102 0.000000 20 C 3.586216 2.529725 1.465952 4.217228 0.000000 21 C 4.710348 3.017451 2.495556 3.708189 1.398741 22 C 5.962026 4.393008 3.763261 2.446419 2.416849 23 C 6.304939 5.192198 4.256027 1.427080 2.790148 24 C 5.523354 4.933387 3.752942 2.446393 2.417256 25 C 4.143212 3.756107 2.478730 3.708936 1.398244 26 C 3.835773 6.196484 5.724868 10.264793 6.737635 27 C 4.826750 7.190598 6.532812 10.546169 7.368080 28 C 6.069786 8.468440 7.876877 11.890056 8.744102 29 C 6.522109 8.913529 8.509327 12.908865 9.521358 30 C 5.830090 8.138516 7.911794 12.688028 9.048956 31 C 4.501960 6.786854 6.561611 11.430104 7.715926 32 H 7.052288 8.495945 7.711530 10.061244 8.006284 33 H 5.482010 7.214059 7.028485 11.440450 8.015694 34 H 2.479139 4.226575 3.213371 7.094654 3.810925 35 H 2.116844 4.258317 4.324836 9.773517 5.689721 36 H 3.479456 1.076193 2.206284 6.591289 2.930972 37 H 4.816957 2.724766 2.719519 4.571536 2.154903 38 H 6.847675 5.052942 4.634148 2.667159 3.396491 39 H 6.161667 5.869900 4.619205 2.667469 3.396994 40 H 3.761289 4.024766 2.676223 4.580808 2.144243 41 H 4.846041 7.105333 6.272211 9.816651 6.927454 42 H 7.579004 9.972641 9.581170 13.932148 10.589952 43 H 6.476250 8.688314 8.602453 13.558704 9.809805 44 H 3.053209 4.681025 4.605674 9.535933 5.746144 45 H 2.631266 3.941960 3.454988 7.852499 4.311315 46 H 2.746479 4.780836 4.147881 8.489064 5.026733 47 H 2.698595 4.518135 4.398692 9.392058 5.568253 48 H 3.427940 5.709850 5.378781 10.163433 6.483116 21 22 23 24 25 21 C 0.000000 22 C 1.381302 0.000000 23 C 2.404087 1.398695 0.000000 24 C 2.783416 2.422379 1.397609 0.000000 25 C 2.409861 2.783293 2.404003 1.382370 0.000000 26 C 8.004991 9.046827 9.004765 7.903327 6.693250 27 C 8.700473 9.616887 9.379085 8.160597 7.067200 28 C 10.077394 10.998539 10.743228 9.506218 8.432960 29 C 10.811258 11.828829 11.702027 10.525531 9.375583 30 C 10.267152 11.377981 11.411879 10.334402 9.103549 31 C 8.910072 10.040050 10.129042 9.101383 7.843244 32 H 8.895686 9.457799 9.202185 8.341708 7.707894 33 H 8.961149 10.012582 10.215333 9.400060 8.276198 34 H 5.145466 6.025665 5.850684 4.721651 3.540533 35 H 6.793961 8.057691 8.376665 7.516540 6.145206 36 H 2.914843 4.235932 5.260378 5.278207 4.283626 37 H 1.080660 2.127393 3.379306 3.863910 3.393419 38 H 2.140437 1.080121 2.152137 3.400347 3.863389 39 H 3.863633 3.400582 2.151170 1.080229 2.141641 40 H 3.386840 3.863015 3.384365 2.137191 1.079759 41 H 8.283909 9.088927 8.718197 7.442246 6.445545 42 H 11.886201 12.895258 12.742856 11.546748 10.416041 43 H 10.976057 12.136775 12.255870 11.228921 9.968562 44 H 6.687384 7.860449 8.206923 7.464932 6.220955 45 H 5.281637 6.332419 6.565322 5.816296 4.655077 46 H 6.380633 7.357723 7.227807 6.071619 4.849017 47 H 6.766104 7.911724 8.053972 7.085951 5.782189 48 H 7.790524 8.880358 8.864311 7.746988 6.475030 26 27 28 29 30 26 C 0.000000 27 C 1.391168 0.000000 28 C 2.398478 1.382353 0.000000 29 C 2.817578 2.425329 1.382298 0.000000 30 C 2.437981 2.783619 2.376690 1.387858 0.000000 31 C 1.389816 2.373018 2.710707 2.385764 1.380475 32 H 5.161342 5.172433 5.760111 6.308179 6.293335 33 H 3.361487 4.268165 4.692965 4.405295 3.520111 34 H 3.181779 3.591365 4.973042 5.855193 5.615337 35 H 2.709445 3.935798 4.874041 4.948453 4.039902 36 H 7.241413 8.260411 9.531430 9.941956 9.119262 37 H 8.302046 9.135412 10.494329 11.112551 10.445466 38 H 10.020412 10.638101 12.020454 12.817816 12.318076 39 H 8.130139 8.205551 9.503223 10.616818 10.565485 40 H 5.879154 6.131498 7.478304 8.476617 8.301719 41 H 2.142078 1.078167 2.141427 3.396417 3.861684 42 H 3.896973 3.396588 2.140771 1.079633 2.158219 43 H 3.401053 3.862854 3.371029 2.159034 1.079808 44 H 2.896874 4.197217 5.174679 5.233740 4.258465 45 H 3.444412 4.437598 5.672844 6.126689 5.450825 46 H 3.357443 3.603893 4.707929 5.479069 5.322068 47 H 3.994030 4.603929 5.514134 5.906972 5.446854 48 H 2.661642 3.031222 3.786263 4.208081 3.947380 31 32 33 34 35 31 C 0.000000 32 H 5.743338 0.000000 33 H 2.899666 4.151922 0.000000 34 H 4.416449 5.363930 5.225513 0.000000 35 H 2.806600 7.011578 4.400958 3.494345 0.000000 36 H 7.771095 9.348099 8.059965 5.263184 5.199377 37 H 9.070389 9.318568 9.014991 5.683168 6.812250 38 H 10.965701 10.257220 10.804772 7.050525 8.926932 39 H 9.404720 8.373551 9.785341 4.989871 8.047714 40 H 7.098870 7.210426 7.766776 2.733449 5.596374 41 H 3.358281 5.096130 4.970652 3.154257 4.410973 42 H 3.376637 6.997381 5.179388 6.904517 5.945610 43 H 2.129475 6.970600 3.752798 6.532893 4.532729 44 H 2.966769 5.151602 2.552283 3.533632 2.453836 45 H 4.128666 4.671886 3.713023 2.391020 3.250867 46 H 4.353001 7.440833 6.373001 2.568022 3.053872 47 H 4.502133 8.584296 6.682456 3.850969 2.508433 48 H 3.199506 7.609272 5.751661 3.664372 2.477476 36 37 38 39 40 36 H 0.000000 37 H 2.282888 0.000000 38 H 4.691657 2.451657 0.000000 39 H 6.290535 4.944103 4.291813 0.000000 40 H 4.754249 4.285048 4.943124 2.467303 0.000000 41 H 8.179211 8.830762 10.134687 7.383071 5.457279 42 H 10.996364 12.190863 13.888976 11.599503 9.497586 43 H 9.616692 11.069220 13.042570 11.513836 9.213025 44 H 5.546998 6.678560 8.656527 8.015079 5.819907 45 H 4.844083 5.452231 7.171143 6.352933 4.321089 46 H 5.795319 6.820359 8.380429 6.294106 3.968926 47 H 5.417249 6.957951 8.840350 7.495416 5.118943 48 H 6.712032 8.079737 9.870022 8.001102 5.630075 41 42 43 44 45 41 H 0.000000 42 H 4.276619 0.000000 43 H 4.941004 2.517458 0.000000 44 H 4.659403 6.243104 4.709157 0.000000 45 H 4.485299 7.183846 6.115779 1.766897 0.000000 46 H 3.361262 6.430046 6.187341 4.655458 4.333496 47 H 4.711110 6.809547 6.075777 4.770767 4.904955 48 H 3.307112 5.096621 4.704823 4.427971 4.775956 46 47 48 46 H 0.000000 47 H 1.769798 0.000000 48 H 1.769002 1.766769 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2387107 0.0704158 0.0657207 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3133.9692782761 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3133.9294483103 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.001358 -0.000214 0.002699 Rot= 1.000000 0.000075 -0.000124 -0.000056 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= 39617868. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 619. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2408 1648. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 619. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2571 2439. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55697129 A.U. after 9 cycles NFock= 9 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 0.000005305 -0.000048461 -0.000116338 2 9 -0.000491873 -0.000076439 0.000016868 3 9 -0.000383694 0.000173223 0.000229142 4 8 -0.000520141 0.000028209 0.000226378 5 7 -0.000560090 -0.000783752 0.000189981 6 7 -0.000060355 0.000314423 -0.000253645 7 7 -0.000195467 -0.000496880 0.000253423 8 7 -0.000167006 -0.000103944 -0.000070503 9 7 -0.000347286 0.000120657 -0.000127521 10 6 0.000475173 0.000250266 -0.000073746 11 6 0.000095146 0.000400763 -0.000029544 12 6 0.000352091 0.000191285 -0.000003921 13 6 0.000324110 -0.000061767 0.000116272 14 6 0.000318071 0.000025652 0.000087243 15 6 -0.000058764 -0.000013900 0.000048510 16 6 -0.000089690 0.000066303 -0.000006705 17 6 0.000070845 0.000149836 0.000127189 18 6 0.000070840 -0.000108780 -0.000041381 19 6 0.000566956 -0.000184649 0.000142601 20 6 0.000059283 -0.000003199 0.000007417 21 6 0.000155213 -0.000138227 -0.000158270 22 6 -0.000020723 0.000064931 -0.000346617 23 6 -0.000059938 -0.000051047 0.000138926 24 6 -0.000295471 0.000115383 0.000128177 25 6 -0.000066249 0.000086028 0.000095553 26 6 0.000039381 0.000051608 -0.000156475 27 6 -0.000109424 -0.000137483 0.000043210 28 6 0.000352122 -0.000112821 -0.000352908 29 6 0.000049857 -0.000069773 0.000035221 30 6 0.000000705 -0.000058434 0.000093712 31 6 0.000268173 0.000080095 -0.000181724 32 1 0.000039701 0.000016759 0.000013122 33 1 0.000043141 0.000015886 -0.000035540 34 1 0.000120545 0.000103781 -0.000151933 35 1 -0.000113562 0.000217648 -0.000123836 36 1 0.000010256 0.000029035 -0.000015221 37 1 -0.000054645 0.000022251 0.000013407 38 1 0.000079015 -0.000044805 0.000035672 39 1 0.000032563 -0.000020197 0.000065493 40 1 -0.000039574 0.000018176 -0.000022896 41 1 -0.000004141 0.000088445 0.000079696 42 1 0.000053499 -0.000019542 0.000018148 43 1 -0.000026867 0.000024332 0.000022294 44 1 0.000004998 -0.000026000 -0.000089089 45 1 0.000031086 -0.000092293 0.000104495 46 1 0.000021370 0.000069235 -0.000007899 47 1 -0.000024906 -0.000068363 0.000012330 48 1 0.000050421 -0.000003453 0.000021231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000783752 RMS 0.000183224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000475973 RMS 0.000116382 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= -6.29D-05 DEPred=-6.62D-05 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 6.10D-02 DXNew= 4.2426D-01 1.8307D-01 Trust test= 9.49D-01 RLast= 6.10D-02 DXMaxT set to 2.52D-01 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00233 0.00380 0.00544 0.00735 0.00815 Eigenvalues --- 0.01158 0.01225 0.01374 0.01550 0.01713 Eigenvalues --- 0.01737 0.01748 0.01825 0.01846 0.01916 Eigenvalues --- 0.02097 0.02124 0.02126 0.02185 0.02193 Eigenvalues --- 0.02225 0.02227 0.02228 0.02241 0.02256 Eigenvalues --- 0.02261 0.02263 0.02281 0.02293 0.02297 Eigenvalues --- 0.02301 0.02316 0.02318 0.02390 0.02486 Eigenvalues --- 0.02532 0.02577 0.02752 0.04335 0.04625 Eigenvalues --- 0.05060 0.05314 0.05432 0.05632 0.05686 Eigenvalues --- 0.05910 0.07075 0.07408 0.09618 0.12699 Eigenvalues --- 0.15620 0.15823 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16008 0.16049 0.16552 Eigenvalues --- 0.17335 0.18942 0.20711 0.21991 0.22321 Eigenvalues --- 0.22399 0.22836 0.23414 0.23517 0.23611 Eigenvalues --- 0.23764 0.24417 0.24547 0.24875 0.24949 Eigenvalues --- 0.24996 0.24997 0.24999 0.25000 0.25115 Eigenvalues --- 0.26482 0.27776 0.29422 0.29513 0.30117 Eigenvalues --- 0.31093 0.32879 0.33509 0.34707 0.34955 Eigenvalues --- 0.34983 0.35043 0.35083 0.35407 0.35826 Eigenvalues --- 0.35950 0.35952 0.35994 0.36004 0.36038 Eigenvalues --- 0.36185 0.36219 0.36300 0.36442 0.36482 Eigenvalues --- 0.38380 0.39402 0.41234 0.42163 0.42922 Eigenvalues --- 0.43586 0.43870 0.44630 0.46029 0.46086 Eigenvalues --- 0.47200 0.47308 0.47471 0.47839 0.47938 Eigenvalues --- 0.48419 0.48855 0.48916 0.49836 0.52595 Eigenvalues --- 0.52832 0.53609 0.54496 0.56519 0.60125 Eigenvalues --- 0.63956 0.65786 1.28463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-5.08082367D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.74648 0.42791 -0.16602 -0.21723 0.20886 Iteration 1 RMS(Cart)= 0.02005855 RMS(Int)= 0.00009315 Iteration 2 RMS(Cart)= 0.00016235 RMS(Int)= 0.00000130 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27303 -0.00008 0.00009 -0.00081 -0.00071 3.27231 R2 3.23547 0.00012 0.00034 0.00029 0.00064 3.23611 R3 2.56224 0.00034 0.00039 0.00046 0.00085 2.56309 R4 2.53986 -0.00048 -0.00065 -0.00025 -0.00090 2.53895 R5 2.65517 -0.00038 -0.00059 -0.00022 -0.00081 2.65436 R6 1.83750 -0.00020 -0.00028 -0.00016 -0.00044 1.83706 R7 2.54835 0.00019 -0.00056 0.00017 -0.00039 2.54796 R8 2.53719 0.00021 0.00078 0.00008 0.00086 2.53806 R9 2.72596 -0.00033 -0.00073 -0.00032 -0.00105 2.72491 R10 2.49210 0.00007 -0.00010 0.00020 0.00011 2.49221 R11 2.56300 -0.00021 0.00001 -0.00055 -0.00053 2.56247 R12 2.49138 -0.00011 -0.00109 0.00005 -0.00104 2.49033 R13 2.45918 -0.00011 0.00003 -0.00019 -0.00015 2.45902 R14 2.60086 -0.00010 0.00001 -0.00043 -0.00042 2.60044 R15 2.19097 -0.00036 -0.00015 -0.00025 -0.00040 2.19057 R16 2.03586 0.00004 -0.00021 0.00007 -0.00014 2.03572 R17 2.03569 -0.00002 0.00005 -0.00003 0.00002 2.03571 R18 2.92528 -0.00011 0.00038 -0.00082 -0.00044 2.92485 R19 2.05278 -0.00001 0.00025 0.00008 0.00033 2.05311 R20 2.05440 0.00013 -0.00008 0.00061 0.00053 2.05493 R21 2.94884 -0.00022 0.00140 -0.00317 -0.00177 2.94708 R22 2.86623 0.00010 -0.00072 0.00041 -0.00031 2.86593 R23 2.88967 -0.00003 0.00004 -0.00006 -0.00002 2.88965 R24 2.83404 -0.00012 0.00067 -0.00176 -0.00108 2.83296 R25 2.05896 0.00025 0.00020 0.00050 0.00070 2.05966 R26 2.05668 -0.00002 -0.00013 0.00005 -0.00007 2.05661 R27 2.05670 0.00006 0.00015 0.00023 0.00038 2.05709 R28 2.05699 -0.00002 -0.00001 -0.00016 -0.00017 2.05682 R29 2.58353 0.00004 -0.00016 0.00039 0.00023 2.58376 R30 2.03371 -0.00002 -0.00009 -0.00010 -0.00018 2.03353 R31 2.77025 0.00000 0.00015 0.00006 0.00021 2.77045 R32 2.69679 0.00018 0.00027 0.00053 0.00080 2.69759 R33 2.64324 -0.00018 -0.00027 -0.00041 -0.00068 2.64255 R34 2.64230 -0.00020 -0.00031 -0.00063 -0.00094 2.64136 R35 2.61028 -0.00003 0.00008 0.00010 0.00017 2.61045 R36 2.04215 0.00006 0.00011 0.00012 0.00023 2.04238 R37 2.64315 -0.00016 -0.00031 -0.00054 -0.00086 2.64229 R38 2.04113 0.00002 0.00001 0.00001 0.00002 2.04115 R39 2.64110 -0.00017 -0.00025 -0.00042 -0.00067 2.64043 R40 2.61230 0.00003 0.00012 0.00023 0.00035 2.61265 R41 2.04134 0.00001 -0.00002 -0.00004 -0.00006 2.04128 R42 2.04045 0.00002 0.00001 0.00003 0.00004 2.04049 R43 2.62893 -0.00009 -0.00025 -0.00026 -0.00051 2.62842 R44 2.62637 0.00013 -0.00020 0.00050 0.00031 2.62668 R45 2.61227 0.00003 -0.00000 -0.00010 -0.00010 2.61217 R46 2.03744 -0.00003 0.00006 -0.00009 -0.00003 2.03741 R47 2.61217 -0.00012 0.00005 -0.00047 -0.00042 2.61174 R48 2.62267 0.00006 0.00002 0.00024 0.00026 2.62293 R49 2.04021 -0.00002 -0.00002 -0.00009 -0.00012 2.04009 R50 2.60872 -0.00009 -0.00014 -0.00019 -0.00033 2.60840 R51 2.04054 0.00003 0.00003 0.00007 0.00010 2.04064 A1 1.56190 -0.00004 0.00023 -0.00078 -0.00055 1.56135 A2 1.85497 0.00013 0.00058 0.00105 0.00163 1.85660 A3 1.91658 -0.00033 0.00082 -0.00055 0.00026 1.91684 A4 2.12528 0.00022 -0.00102 0.00100 -0.00002 2.12526 A5 2.23859 0.00011 0.00022 -0.00042 -0.00020 2.23839 A6 1.78334 0.00035 -0.00184 0.00071 -0.00113 1.78221 A7 1.78407 0.00037 -0.00126 0.00065 -0.00061 1.78345 A8 1.95779 0.00010 0.00085 -0.00040 0.00046 1.95825 A9 2.01312 -0.00036 0.00205 -0.00074 0.00131 2.01443 A10 2.12058 0.00019 -0.00108 0.00035 -0.00073 2.11985 A11 2.14946 0.00017 -0.00097 0.00040 -0.00058 2.14889 A12 1.92764 -0.00003 0.00023 -0.00006 0.00017 1.92781 A13 2.13791 0.00006 0.00014 0.00079 0.00093 2.13884 A14 2.21755 -0.00003 -0.00036 -0.00071 -0.00108 2.21647 A15 1.97137 0.00011 0.00052 0.00079 0.00131 1.97267 A16 1.87980 -0.00002 -0.00035 -0.00032 -0.00067 1.87914 A17 1.88295 -0.00001 -0.00054 0.00076 0.00021 1.88316 A18 1.93367 -0.00004 -0.00038 -0.00024 -0.00061 1.93306 A19 1.89587 -0.00010 0.00023 -0.00140 -0.00117 1.89470 A20 1.89842 0.00005 0.00052 0.00045 0.00097 1.89939 A21 1.91403 -0.00019 0.00119 -0.00217 -0.00098 1.91305 A22 1.92891 0.00010 0.00244 -0.00384 -0.00139 1.92752 A23 1.86584 0.00005 -0.00183 0.00231 0.00048 1.86632 A24 1.90125 0.00000 0.00143 -0.00147 -0.00004 1.90120 A25 1.93997 0.00027 -0.00098 0.00316 0.00218 1.94215 A26 1.91390 -0.00022 -0.00228 0.00202 -0.00025 1.91365 A27 1.94198 0.00006 -0.00006 0.00022 0.00016 1.94213 A28 1.91808 -0.00001 0.00449 -0.00665 -0.00217 1.91591 A29 1.87920 -0.00008 -0.00214 0.00204 -0.00010 1.87911 A30 1.91624 -0.00008 -0.00016 -0.00114 -0.00130 1.91494 A31 1.91124 0.00004 -0.00096 0.00251 0.00155 1.91279 A32 1.89620 0.00007 -0.00125 0.00320 0.00195 1.89816 A33 1.91851 -0.00009 -0.00028 -0.00043 -0.00071 1.91780 A34 1.92620 0.00007 0.00060 0.00052 0.00112 1.92731 A35 1.92858 -0.00000 -0.00033 0.00001 -0.00031 1.92827 A36 1.89878 0.00001 0.00016 -0.00017 -0.00002 1.89877 A37 1.89734 -0.00000 -0.00033 -0.00035 -0.00067 1.89666 A38 1.89380 0.00001 0.00017 0.00041 0.00058 1.89438 A39 1.98576 0.00001 -0.00069 0.00109 0.00040 1.98616 A40 2.14842 0.00023 -0.00104 0.00261 0.00157 2.14999 A41 2.14894 -0.00024 0.00166 -0.00361 -0.00194 2.14699 A42 1.92907 -0.00001 0.00008 0.00047 0.00055 1.92963 A43 2.10746 -0.00001 0.00025 -0.00068 -0.00043 2.10703 A44 2.24649 0.00001 -0.00036 0.00024 -0.00012 2.24637 A45 1.99017 -0.00007 -0.00047 -0.00038 -0.00085 1.98932 A46 2.08600 -0.00004 0.00031 -0.00027 0.00004 2.08603 A47 2.20696 0.00012 0.00016 0.00067 0.00082 2.20779 A48 2.11474 0.00009 0.00016 0.00052 0.00068 2.11542 A49 2.09165 0.00002 0.00017 0.00004 0.00022 2.09186 A50 2.07680 -0.00010 -0.00033 -0.00056 -0.00089 2.07590 A51 2.10778 0.00005 0.00017 0.00031 0.00048 2.10826 A52 2.09735 -0.00003 -0.00032 -0.00015 -0.00047 2.09689 A53 2.07794 -0.00002 0.00014 -0.00016 -0.00002 2.07792 A54 2.08940 0.00012 0.00031 0.00049 0.00080 2.09020 A55 2.10015 0.00003 0.00032 0.00033 0.00066 2.10081 A56 2.09360 -0.00016 -0.00064 -0.00082 -0.00146 2.09214 A57 2.09324 0.00014 0.00024 0.00054 0.00078 2.09402 A58 2.09453 0.00008 0.00038 0.00044 0.00082 2.09535 A59 2.09541 -0.00023 -0.00062 -0.00098 -0.00160 2.09381 A60 2.08931 0.00015 0.00045 0.00067 0.00112 2.09043 A61 2.09347 -0.00015 -0.00060 -0.00080 -0.00140 2.09207 A62 2.10040 0.00000 0.00016 0.00012 0.00028 2.10068 A63 2.10765 0.00001 0.00001 0.00008 0.00009 2.10774 A64 2.08184 -0.00005 -0.00031 -0.00036 -0.00067 2.08117 A65 2.09367 0.00004 0.00029 0.00028 0.00058 2.09425 A66 2.10392 -0.00026 -0.00032 -0.00111 -0.00143 2.10248 A67 2.13468 0.00023 -0.00010 0.00093 0.00083 2.13550 A68 2.04457 0.00004 0.00042 0.00018 0.00060 2.04517 A69 2.08941 0.00003 -0.00013 -0.00003 -0.00016 2.08925 A70 2.09086 -0.00009 -0.00026 -0.00018 -0.00043 2.09042 A71 2.10292 0.00006 0.00038 0.00021 0.00059 2.10351 A72 2.06835 0.00008 0.00023 0.00006 0.00029 2.06864 A73 2.07457 -0.00004 -0.00001 -0.00019 -0.00020 2.07437 A74 2.14026 -0.00004 -0.00022 0.00013 -0.00009 2.14017 A75 2.06258 0.00004 0.00022 -0.00006 0.00016 2.06273 A76 2.09989 -0.00007 -0.00041 -0.00004 -0.00044 2.09945 A77 2.12071 0.00003 0.00019 0.00010 0.00028 2.12099 A78 2.07763 0.00003 -0.00006 0.00021 0.00015 2.07778 A79 2.12184 0.00002 0.00025 -0.00004 0.00021 2.12205 A80 2.08371 -0.00005 -0.00019 -0.00017 -0.00036 2.08335 A81 2.07365 0.00018 0.00010 0.00079 0.00089 2.07454 A82 2.05739 -0.00008 0.00015 -0.00028 -0.00013 2.05725 A83 2.15191 -0.00009 -0.00023 -0.00042 -0.00066 2.15125 A84 3.14454 -0.00029 -0.00267 -0.00634 -0.00902 3.13553 A85 3.14031 0.00012 0.00328 -0.00114 0.00215 3.14245 D1 -0.00079 0.00007 0.00270 -0.00286 -0.00016 -0.00095 D2 3.12889 0.00006 -0.00325 0.00564 0.00240 3.13129 D3 0.00725 -0.00007 -0.00199 0.00148 -0.00051 0.00674 D4 -3.11618 -0.00003 -0.00027 -0.00050 -0.00077 -3.11695 D5 1.23178 -0.00013 -0.00648 0.00638 -0.00010 1.23168 D6 -0.86453 -0.00007 -0.01055 0.01201 0.00146 -0.86307 D7 -2.94645 0.00011 -0.00808 0.01033 0.00225 -2.94420 D8 0.00663 -0.00001 -0.00028 0.00052 0.00025 0.00687 D9 3.07500 0.00002 -0.00001 0.00084 0.00083 3.07583 D10 -0.00852 0.00001 -0.00016 0.00006 -0.00009 -0.00862 D11 -3.13678 -0.00000 -0.00043 -0.00126 -0.00169 -3.13847 D12 -3.07083 -0.00003 -0.00038 -0.00035 -0.00073 -3.07156 D13 0.08410 -0.00004 -0.00066 -0.00167 -0.00233 0.08177 D14 -1.36869 0.00007 -0.00311 0.00967 0.00656 -1.36213 D15 2.77347 0.00006 -0.00273 0.00968 0.00695 2.78042 D16 0.72697 0.00000 -0.00287 0.00892 0.00605 0.73302 D17 1.68514 0.00009 -0.00278 0.01006 0.00728 1.69242 D18 -0.45588 0.00007 -0.00240 0.01007 0.00767 -0.44821 D19 -2.50238 0.00002 -0.00254 0.00931 0.00677 -2.49561 D20 -0.00284 0.00001 0.00062 -0.00097 -0.00034 -0.00319 D21 3.13084 -0.00001 0.00020 -0.00033 -0.00013 3.13071 D22 -0.00202 -0.00000 -0.00071 0.00101 0.00029 -0.00172 D23 -3.13555 0.00001 -0.00028 0.00036 0.00007 -3.13548 D24 0.00621 -0.00000 0.00049 -0.00060 -0.00011 0.00610 D25 3.13370 0.00001 0.00078 0.00081 0.00159 3.13530 D26 -0.00594 -0.00005 -0.00262 0.00340 0.00079 -0.00515 D27 -3.13562 -0.00004 0.00335 -0.00515 -0.00179 -3.13741 D28 0.01184 -0.00001 0.00104 -0.00225 -0.00121 0.01062 D29 -3.14065 0.00001 0.00080 -0.00064 0.00016 -3.14049 D30 1.23902 0.00002 -0.00279 -0.00019 -0.00298 1.23604 D31 -2.93107 0.00002 0.00184 -0.00716 -0.00532 -2.93639 D32 -0.82035 -0.00009 -0.00068 -0.00361 -0.00429 -0.82464 D33 -2.93347 0.00005 -0.00315 -0.00023 -0.00337 -2.93684 D34 -0.82038 0.00005 0.00148 -0.00719 -0.00571 -0.82609 D35 1.29034 -0.00006 -0.00104 -0.00364 -0.00468 1.28566 D36 -0.84922 0.00003 -0.00258 -0.00069 -0.00328 -0.85249 D37 1.26388 0.00003 0.00204 -0.00765 -0.00561 1.25826 D38 -2.90859 -0.00008 -0.00048 -0.00410 -0.00458 -2.91317 D39 -0.98148 -0.00002 -0.00417 -0.00306 -0.00723 -0.98871 D40 1.14474 -0.00009 -0.00135 -0.00889 -0.01024 1.13450 D41 -3.07593 -0.00005 -0.00160 -0.00756 -0.00916 -3.08509 D42 -3.08544 0.00016 -0.00806 0.00293 -0.00513 -3.09057 D43 -0.95921 0.00008 -0.00524 -0.00290 -0.00814 -0.96736 D44 1.10329 0.00012 -0.00549 -0.00157 -0.00706 1.09623 D45 1.07113 -0.00004 -0.00632 -0.00130 -0.00763 1.06350 D46 -3.08583 -0.00011 -0.00351 -0.00713 -0.01064 -3.09647 D47 -1.02332 -0.00007 -0.00376 -0.00580 -0.00956 -1.03288 D48 0.09141 -0.00014 -0.00503 -0.01352 -0.01855 0.07286 D49 -3.05774 -0.00020 -0.00508 -0.01406 -0.01914 -3.07688 D50 2.17972 -0.00019 -0.00527 -0.01293 -0.01820 2.16152 D51 -0.96942 -0.00025 -0.00533 -0.01347 -0.01879 -0.98821 D52 -2.00020 -0.00016 -0.00562 -0.01140 -0.01702 -2.01722 D53 1.13384 -0.00022 -0.00568 -0.01193 -0.01761 1.11623 D54 1.02063 -0.00003 0.00251 -0.00676 -0.00426 1.01638 D55 3.11504 -0.00003 0.00290 -0.00692 -0.00402 3.11102 D56 -1.07348 0.00003 0.00329 -0.00607 -0.00277 -1.07626 D57 -1.10666 0.00000 -0.00300 0.00226 -0.00074 -1.10740 D58 0.98774 0.00001 -0.00261 0.00211 -0.00050 0.98724 D59 3.08241 0.00006 -0.00222 0.00296 0.00074 3.08315 D60 3.09600 -0.00006 -0.00079 -0.00249 -0.00329 3.09272 D61 -1.09278 -0.00006 -0.00040 -0.00265 -0.00305 -1.09583 D62 1.00189 -0.00000 -0.00001 -0.00179 -0.00180 1.00009 D63 2.31560 -0.00006 -0.00489 -0.00153 -0.00642 2.30918 D64 -0.83901 -0.00007 -0.01141 0.00780 -0.00361 -0.84262 D65 -1.82609 -0.00005 -0.00211 -0.00639 -0.00850 -1.83459 D66 1.30249 -0.00006 -0.00863 0.00294 -0.00570 1.29679 D67 0.26364 -0.00001 -0.00414 -0.00207 -0.00621 0.25743 D68 -2.89097 -0.00001 -0.01065 0.00725 -0.00340 -2.89437 D69 -0.01221 0.00007 0.00101 0.00006 0.00107 -0.01114 D70 3.14117 0.00004 0.00126 -0.00167 -0.00041 3.14076 D71 3.10937 0.00002 -0.00087 0.00223 0.00136 3.11073 D72 -0.02043 -0.00001 -0.00062 0.00049 -0.00013 -0.02056 D73 2.90187 0.00006 -0.00153 0.00867 0.00714 2.90900 D74 -0.23935 0.00006 -0.00178 0.00928 0.00751 -0.23184 D75 -0.25210 0.00009 -0.00180 0.01049 0.00869 -0.24341 D76 2.88987 0.00009 -0.00205 0.01111 0.00906 2.89893 D77 3.13381 0.00001 -0.00048 0.00128 0.00080 3.13461 D78 -0.02412 0.00001 -0.00088 0.00129 0.00042 -0.02370 D79 -0.00815 0.00001 -0.00023 0.00067 0.00044 -0.00772 D80 3.11710 0.00000 -0.00063 0.00068 0.00005 3.11715 D81 -3.13706 -0.00001 0.00054 -0.00113 -0.00059 -3.13765 D82 -0.00292 -0.00000 0.00036 -0.00065 -0.00030 -0.00322 D83 0.00490 -0.00000 0.00029 -0.00052 -0.00023 0.00467 D84 3.13904 -0.00000 0.00011 -0.00005 0.00007 3.13910 D85 0.00589 -0.00000 -0.00001 -0.00034 -0.00036 0.00554 D86 3.13888 -0.00000 -0.00012 -0.00033 -0.00045 3.13844 D87 -3.11954 0.00000 0.00039 -0.00036 0.00003 -3.11951 D88 0.01345 -0.00000 0.00028 -0.00034 -0.00006 0.01339 D89 3.13835 -0.00000 0.00016 -0.00020 -0.00004 3.13831 D90 -0.00032 -0.00000 0.00020 -0.00013 0.00007 -0.00025 D91 0.00533 -0.00000 0.00026 -0.00022 0.00004 0.00537 D92 -3.13334 -0.00000 0.00030 -0.00015 0.00015 -3.13319 D93 -3.14155 0.00000 -0.00010 0.00034 0.00024 -3.14131 D94 0.00324 -0.00000 -0.00019 -0.00007 -0.00026 0.00298 D95 -0.00289 0.00000 -0.00014 0.00027 0.00013 -0.00275 D96 -3.14128 -0.00000 -0.00023 -0.00014 -0.00037 3.14154 D97 0.00055 0.00000 -0.00011 0.00006 -0.00006 0.00050 D98 -3.13354 -0.00000 0.00007 -0.00042 -0.00034 -3.13388 D99 3.13893 0.00001 -0.00002 0.00047 0.00045 3.13938 D100 0.00484 0.00000 0.00016 -0.00001 0.00016 0.00500 D101 3.13238 0.00001 0.00024 0.00036 0.00060 3.13298 D102 -0.00971 -0.00007 -0.00104 -0.00130 -0.00234 -0.01205 D103 -0.00204 0.00007 0.00030 0.00086 0.00116 -0.00088 D104 3.13906 -0.00000 -0.00098 -0.00080 -0.00178 3.13727 D105 0.03295 -0.00018 -0.00066 -0.00447 -0.00514 0.02782 D106 -3.13265 0.00001 -0.00002 0.00022 0.00020 -3.13245 D107 -3.11595 -0.00025 -0.00072 -0.00500 -0.00572 -3.12167 D108 0.00163 -0.00005 -0.00008 -0.00030 -0.00038 0.00125 D109 -3.14151 -0.00003 0.00001 -0.00031 -0.00030 3.14137 D110 -0.00130 -0.00003 -0.00034 -0.00065 -0.00099 -0.00229 D111 0.00058 0.00005 0.00130 0.00136 0.00266 0.00325 D112 3.14080 0.00004 0.00096 0.00102 0.00197 -3.14041 D113 -3.13793 -0.00003 -0.00021 -0.00051 -0.00072 -3.13865 D114 -0.00128 0.00000 -0.00044 -0.00023 -0.00068 -0.00196 D115 0.00504 -0.00003 0.00014 -0.00017 -0.00003 0.00501 D116 -3.14149 0.00001 -0.00010 0.00011 0.00001 -3.14148 D117 -0.00532 0.00004 0.00009 0.00073 0.00082 -0.00450 D118 3.13295 0.00007 -0.00002 0.00119 0.00117 3.13413 D119 3.14127 0.00001 0.00033 0.00045 0.00078 -3.14113 D120 -0.00363 0.00004 0.00022 0.00091 0.00113 -0.00250 D121 3.11990 0.00019 0.00052 0.00416 0.00468 3.12458 D122 0.00212 -0.00000 -0.00011 -0.00051 -0.00062 0.00149 D123 -0.01845 0.00016 0.00062 0.00371 0.00433 -0.01411 D124 -3.13623 -0.00003 -0.00001 -0.00096 -0.00097 -3.13720 Item Value Threshold Converged? Maximum Force 0.000476 0.000002 NO RMS Force 0.000116 0.000001 NO Maximum Displacement 0.090859 0.000006 NO RMS Displacement 0.020061 0.000004 NO Predicted change in Energy=-2.521018D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.910725 8.085871 6.703431 2 9 0 -1.726338 11.007475 3.007351 3 9 0 2.344340 9.179195 -0.052384 4 8 0 1.168050 8.328475 4.501646 5 7 0 1.074262 11.291521 4.994101 6 7 0 2.349137 11.071984 5.374193 7 7 0 2.180151 13.015393 4.230608 8 7 0 -0.480310 7.333863 6.508679 9 7 0 3.584873 4.014474 12.018353 10 6 0 2.967638 12.133378 4.894420 11 6 0 0.994648 12.445590 4.311713 12 6 0 0.031731 10.326230 5.240257 13 6 0 0.053851 9.143470 4.242179 14 6 0 -1.265848 8.326865 4.396038 15 6 0 -1.269131 7.100430 3.482744 16 6 0 -1.432233 7.895903 5.822221 17 6 0 -2.173117 7.357138 8.066314 18 6 0 -0.875826 7.025263 7.790070 19 6 0 2.831999 4.524820 11.299697 20 6 0 0.074573 6.386145 8.705278 21 6 0 -0.183165 6.305765 10.077348 22 6 0 0.714519 5.694367 10.930930 23 6 0 1.899193 5.154113 10.421270 24 6 0 2.170663 5.233910 9.052964 25 6 0 1.263299 5.844967 8.207531 26 6 0 0.187329 9.632088 2.812682 27 6 0 1.228424 9.181657 2.007802 28 6 0 1.329249 9.629438 0.703932 29 6 0 0.427420 10.517883 0.149404 30 6 0 -0.613825 10.976870 0.944178 31 6 0 -0.711474 10.528124 2.245842 32 1 0 4.025695 12.278973 5.035131 33 1 0 0.066512 12.820810 3.913916 34 1 0 0.987263 7.876920 5.343342 35 1 0 -2.094008 8.983372 4.129417 36 1 0 -2.729097 7.200439 8.974230 37 1 0 -1.085543 6.737720 10.486274 38 1 0 0.509839 5.638724 11.990032 39 1 0 3.086389 4.816045 8.660969 40 1 0 1.466187 5.902275 7.148530 41 1 0 1.952011 8.488829 2.406323 42 1 0 0.542149 10.842793 -0.873701 43 1 0 -1.345404 11.677027 0.569117 44 1 0 -0.919338 10.849594 5.196057 45 1 0 0.170019 9.933888 6.244960 46 1 0 -0.415177 6.465922 3.712045 47 1 0 -2.181923 6.524287 3.623601 48 1 0 -1.208290 7.402731 2.438918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.857936 0.000000 3 F 8.628563 5.410638 0.000000 4 O 4.641457 4.217516 4.779809 0.000000 5 N 5.392413 3.445463 5.616229 3.005153 0.000000 6 N 6.192729 4.713343 5.747209 3.111776 1.348322 7 N 7.505468 4.559468 5.752164 4.802604 2.185783 8 N 2.551541 5.225639 7.377767 2.781102 4.513723 9 N 9.328315 12.582097 13.187720 8.997362 10.421070 10 C 7.362743 5.182866 5.795392 4.227301 2.074496 11 C 6.322926 3.342649 5.615723 4.125140 1.343081 12 C 3.977202 2.922459 5.888624 2.414082 1.441960 13 C 3.995621 2.858039 4.867329 1.404628 2.494142 14 C 2.843899 3.053878 5.792096 2.436189 3.824000 15 C 3.746832 3.962327 5.465855 2.913093 5.033978 16 C 1.731634 4.206170 7.100727 2.948307 4.300991 17 C 1.712474 6.254412 9.467870 4.981340 5.955110 18 C 2.538994 6.281384 8.747170 4.085281 5.460883 19 C 8.172248 11.470233 12.278875 7.965552 9.414798 20 C 3.975986 7.554227 9.468348 4.758031 6.231767 21 C 4.689529 8.629735 10.828498 6.083222 7.230373 22 C 6.060811 9.847334 11.637591 6.962751 8.167220 23 C 6.749285 10.117930 11.229287 6.756707 8.234224 24 C 6.282873 9.223346 9.924858 5.594289 7.373677 25 C 4.970558 7.913993 8.972843 4.462115 6.326675 26 C 5.208325 2.364679 3.614749 2.348152 2.880790 27 C 6.354702 3.614322 2.342998 2.636442 3.659682 28 C 7.506927 4.067104 1.343556 4.017601 4.607937 29 C 7.746816 3.611957 2.346782 4.927885 4.948535 30 C 6.841244 2.344207 3.602154 4.779608 4.398923 31 C 5.538177 1.356326 4.054559 3.668749 3.365198 32 H 8.275219 6.230127 6.190185 4.904811 3.112508 33 H 6.250198 2.706355 5.846486 4.662605 2.126285 34 H 4.133740 4.756139 5.714144 0.972131 3.433517 35 H 2.845713 2.343332 6.101208 3.347905 4.014120 36 H 2.444076 7.148615 10.542059 6.038562 6.858857 37 H 4.411202 8.635723 11.348490 6.589762 7.454249 38 H 6.755512 10.701052 12.685429 7.983979 9.011977 39 H 7.105568 9.667447 9.772934 5.772102 7.708850 40 H 4.911575 7.307848 7.960058 3.602961 5.817142 41 H 6.501824 4.498340 2.583751 2.242919 3.914347 42 H 8.771310 4.498412 2.586506 5.967236 5.908942 43 H 7.278491 2.557029 4.498848 5.744131 5.058051 44 H 3.725045 2.338078 6.402184 3.345959 2.051957 45 H 3.621649 3.902675 6.704758 2.571490 2.055595 46 H 4.219050 4.779271 5.398862 2.568887 5.210422 47 H 3.529170 4.548218 6.406907 3.904917 5.933593 48 H 4.642309 3.685874 4.688666 3.280067 5.182826 6 7 8 9 10 6 N 0.000000 7 N 2.261234 0.000000 8 N 4.823524 6.674387 0.000000 9 N 9.771405 11.984939 7.609242 0.000000 10 C 1.318818 1.355999 6.126134 10.818872 0.000000 11 C 2.202339 1.317828 5.756033 11.712612 2.080797 12 C 2.438126 3.587017 3.290189 9.919964 3.464814 13 C 3.204522 4.417360 2.949073 9.962108 4.225532 14 C 4.643338 5.821045 2.463002 10.011289 5.714922 15 C 5.695849 6.887934 3.135763 10.292769 6.728567 16 C 4.958527 6.464652 1.301258 8.867294 6.178663 17 C 6.441924 8.104285 2.300514 7.742510 7.700698 18 C 5.710762 7.608575 1.376092 6.844053 7.017823 19 C 8.843649 11.067373 6.466527 1.159197 9.946664 20 C 6.182787 8.270613 2.455832 5.378057 7.478178 21 C 7.158846 9.208080 3.725678 4.818260 8.411384 22 C 7.903675 10.031939 4.865374 3.499066 9.109163 23 C 7.790805 10.010142 5.071658 2.586690 8.966481 24 C 6.902777 9.154599 4.232121 3.504361 8.095142 25 C 6.043886 8.250548 2.853608 4.823150 7.309281 26 C 3.648020 4.174758 4.403178 11.306868 4.280211 27 C 4.020190 4.532569 5.156745 11.509291 4.479965 28 C 4.993240 4.962476 6.499174 12.830892 5.149196 29 C 5.594501 5.095669 7.169542 13.897330 5.619404 30 C 5.330406 4.771007 6.652293 13.738318 5.456080 31 C 4.410183 4.299686 5.331841 12.505528 4.809125 32 H 2.093473 2.143736 6.850514 10.828742 1.077257 33 H 3.225086 2.146072 6.094128 12.474467 3.138549 34 H 3.473340 5.391202 1.951074 8.137680 4.716021 35 H 5.064910 5.876722 3.314482 10.916728 6.010660 36 H 7.330593 8.967516 3.339729 7.699564 8.569220 37 H 7.531020 9.444961 4.067303 5.619263 8.764145 38 H 8.756292 10.835766 5.822295 3.477762 9.928192 39 H 7.105154 9.363689 4.867556 3.487553 8.230696 40 H 5.536585 7.721429 2.499541 5.636293 6.794263 41 H 3.954573 4.885677 4.907083 10.727405 4.528229 42 H 6.507988 5.784221 8.237569 14.902656 6.389040 43 H 6.091344 5.256166 7.408770 14.632408 6.125262 44 H 3.280872 3.902513 3.778372 10.656008 4.104591 45 H 2.608075 4.194510 2.693066 8.946103 3.806362 46 H 5.623164 7.064007 2.928946 9.539641 6.705334 47 H 6.654068 7.844144 3.445950 10.489373 7.719771 48 H 5.893602 6.796592 4.134931 11.234779 6.771033 11 12 13 14 15 11 C 0.000000 12 C 2.506210 0.000000 13 C 3.434229 1.547762 0.000000 14 C 4.699026 2.528612 1.559526 0.000000 15 C 5.863670 3.897035 2.549714 1.529137 0.000000 16 C 5.373178 2.896268 2.502280 1.499137 2.476395 17 C 7.072772 4.654403 4.772251 3.903132 4.678910 18 C 6.706533 4.268676 4.235402 3.655919 4.325898 19 C 10.721305 8.843907 8.880237 8.883041 9.195531 20 C 7.541009 5.247140 5.246191 4.912502 5.439725 21 C 8.504543 6.293471 6.492915 6.126527 6.730499 22 C 9.458938 7.369133 7.554613 7.318245 7.835008 23 C 9.555654 7.555204 7.582969 7.509146 7.872075 24 C 8.710385 6.711445 6.550512 6.562236 6.807601 25 C 7.669276 5.513909 5.297820 5.204217 5.505724 26 C 3.288564 2.529657 1.516584 2.514427 2.996590 27 C 4.001989 3.631926 2.524584 3.557490 3.569978 28 C 4.588982 4.769414 3.792360 4.697112 4.568288 29 C 4.621971 5.109802 4.333517 5.069676 5.066402 30 C 4.010564 4.392763 3.831965 4.400340 4.679801 31 C 3.294747 3.091866 2.547224 3.126694 3.686461 32 H 3.120631 4.450509 5.122079 6.635362 7.567192 33 H 1.077251 2.825477 3.691984 4.712024 5.890043 34 H 4.683701 2.631119 1.920408 2.485225 3.025901 35 H 4.643273 2.748818 2.156767 1.089926 2.155013 36 H 7.944618 5.597795 5.823442 4.936576 5.683126 37 H 8.662112 6.453403 6.787826 6.296735 7.015319 38 H 10.272538 8.231693 8.515890 8.249116 8.813357 39 H 9.027811 7.168985 6.888295 7.032600 7.141637 40 H 7.147367 5.026983 4.576780 4.573714 4.728163 41 H 4.494776 3.885189 2.720650 3.786795 3.669073 42 H 5.446304 6.156934 5.412796 6.113010 6.022012 43 H 4.480353 5.053781 4.676346 5.086771 5.425890 44 H 2.644354 1.086460 2.183538 2.669132 4.136911 45 H 3.275073 1.087421 2.156244 2.839498 4.210638 46 H 6.172814 4.175780 2.769530 2.157451 1.088309 47 H 6.754697 4.687068 3.498778 2.164518 1.088563 48 H 5.812979 4.234619 2.806230 2.165099 1.088421 16 17 18 19 20 16 C 0.000000 17 C 2.423867 0.000000 18 C 2.222619 1.367266 0.000000 19 C 7.716905 6.597574 5.684863 0.000000 20 C 3.586343 2.530457 1.466061 4.218879 0.000000 21 C 4.711138 3.018204 2.495816 3.709059 1.398380 22 C 5.962735 4.394232 3.763705 2.446948 2.416943 23 C 6.306114 5.194502 4.257364 1.427505 2.791374 24 C 5.523113 4.934572 3.752991 2.447036 2.417048 25 C 4.142697 3.757068 2.478553 3.710135 1.397746 26 C 3.833360 6.192556 5.718411 10.252214 6.728413 27 C 4.825148 7.183657 6.520163 10.516506 7.348636 28 C 6.068592 8.463721 7.864950 11.856881 8.724374 29 C 6.520272 8.912383 8.501566 12.885179 9.507825 30 C 5.827302 8.139943 7.908861 12.678306 9.043413 31 C 4.498730 6.787448 6.560146 11.426643 7.713506 32 H 7.044132 8.475719 7.695198 10.039751 7.987913 33 H 5.490226 7.218730 7.035691 11.446447 8.022601 34 H 2.466505 4.203897 3.191065 7.079392 3.789198 35 H 2.118046 4.260288 4.326493 9.775334 5.690944 36 H 3.478605 1.076095 2.206250 6.594887 2.931890 37 H 4.818192 2.724464 2.719592 4.572277 2.154396 38 H 6.848970 5.054380 4.634893 2.666416 3.396719 39 H 6.161328 5.871386 4.619335 2.666911 3.396795 40 H 3.759586 4.025356 2.675388 4.582032 2.143405 41 H 4.844897 7.094569 6.254872 9.776495 6.900934 42 H 7.577448 9.972278 9.573146 13.905101 10.575310 43 H 6.472986 8.692210 8.602417 13.555446 9.808511 44 H 3.062587 4.691225 4.621289 9.556659 5.764102 45 H 2.626653 3.930300 3.455612 7.867307 4.318420 46 H 2.744465 4.779568 4.141901 8.478472 5.017828 47 H 2.697645 4.520112 4.395034 9.384015 5.561861 48 H 3.426384 5.709689 5.374741 10.154788 6.476608 21 22 23 24 25 21 C 0.000000 22 C 1.381392 0.000000 23 C 2.404329 1.398242 0.000000 24 C 2.781859 2.420564 1.397256 0.000000 25 C 2.408487 2.782219 2.404638 1.382555 0.000000 26 C 7.998566 9.038225 8.992961 7.887883 6.678652 27 C 8.682219 9.594139 9.351871 8.130611 7.040693 28 C 10.059579 10.975161 10.713544 9.472855 8.404199 29 C 10.801797 11.814822 11.681069 10.499174 9.352446 30 C 10.267400 11.375612 11.403291 10.319272 9.089352 31 C 8.912908 10.041385 10.125868 9.092433 7.834119 32 H 8.877932 9.438293 9.181293 8.319678 7.687092 33 H 8.971959 10.022205 10.221674 9.402038 8.278274 34 H 5.123401 6.004920 5.833579 4.706085 3.522585 35 H 6.796969 8.060146 8.378323 7.515797 6.144275 36 H 2.915319 4.237383 5.263312 5.280255 4.285366 37 H 1.080783 2.127563 3.379451 3.862473 3.392158 38 H 2.140924 1.080133 2.150852 3.398319 3.862325 39 H 3.862044 3.398521 2.149973 1.080197 2.141949 40 H 3.385431 3.861966 3.384977 2.137725 1.079783 41 H 8.256475 9.055900 8.681158 7.404063 6.412359 42 H 11.875865 12.879647 12.719238 11.517392 10.390721 43 H 10.982155 12.140950 12.253193 11.218385 9.958093 44 H 6.709348 7.882552 8.227119 7.480625 6.235317 45 H 5.289160 6.342581 6.578591 5.829002 4.665428 46 H 6.371543 7.347367 7.217399 6.060515 4.838621 47 H 6.759707 7.904125 8.046191 7.077292 5.774378 48 H 7.784589 8.872990 8.856110 7.737358 6.466241 26 27 28 29 30 26 C 0.000000 27 C 1.390898 0.000000 28 C 2.398085 1.382298 0.000000 29 C 2.816971 2.425025 1.382075 0.000000 30 C 2.437539 2.783517 2.376727 1.387994 0.000000 31 C 1.389977 2.373361 2.711028 2.385841 1.380303 32 H 5.165107 5.155853 5.748925 6.318176 6.321117 33 H 3.375687 4.269280 4.699293 4.427784 3.561224 34 H 3.181941 3.589753 4.971157 5.853640 5.614786 35 H 2.712770 3.947040 4.885697 4.955081 4.038653 36 H 7.237620 8.253383 9.527226 9.942162 9.122365 37 H 8.299493 9.122049 10.482722 11.109886 10.452010 38 H 10.013726 10.616669 11.998886 12.806773 12.319469 39 H 8.111799 8.171612 9.464181 10.584319 10.544962 40 H 5.860594 6.102292 7.446028 8.448114 8.280818 41 H 2.141558 1.078150 2.141718 3.396339 3.861571 42 H 3.896296 3.396087 2.140253 1.079571 2.158457 43 H 3.400681 3.862807 3.371137 2.159324 1.079860 44 H 2.896120 4.190450 5.169537 5.233784 4.264741 45 H 3.445565 4.431657 5.669171 6.128875 5.458985 46 H 3.346113 3.602927 4.701021 5.460840 5.296150 47 H 3.991162 4.615505 5.522206 5.901485 5.428050 48 H 2.656593 3.047624 3.795722 4.197809 3.919452 31 32 33 34 35 31 C 0.000000 32 H 5.769435 0.000000 33 H 2.940092 4.150403 0.000000 34 H 4.416911 5.357718 5.228106 0.000000 35 H 2.800984 7.009427 4.409106 3.491716 0.000000 36 H 7.772741 9.323907 8.062926 5.239495 5.201385 37 H 9.078096 9.302968 9.029237 5.660746 6.816861 38 H 10.970281 10.238398 10.816771 7.029647 8.930619 39 H 9.391777 8.350107 9.784193 4.978146 8.045999 40 H 7.083576 7.188868 7.764532 2.717958 5.593138 41 H 3.358368 5.057270 4.959234 3.151389 4.425370 42 H 3.376704 7.007996 5.201928 6.902619 5.952979 43 H 2.129143 7.011157 3.806498 6.532639 4.526800 44 H 2.974949 5.149988 2.549799 3.534630 2.449562 45 H 4.138006 4.672189 3.711981 2.389962 3.241114 46 H 4.328860 7.433940 6.376314 2.572719 3.054542 47 H 4.482315 8.581570 6.692230 3.851086 2.512106 48 H 3.170518 7.610037 5.758153 3.671646 2.478046 36 37 38 39 40 36 H 0.000000 37 H 2.280714 0.000000 38 H 4.693050 2.452412 0.000000 39 H 6.293120 4.942630 4.289297 0.000000 40 H 4.755925 4.283670 4.942084 2.468283 0.000000 41 H 8.167627 8.807879 10.102001 7.341441 5.423543 42 H 10.997706 12.188111 13.876562 11.563078 9.466718 43 H 9.622909 11.082161 13.051449 11.497475 9.194644 44 H 5.555732 6.702353 8.680657 8.028399 5.829138 45 H 4.829651 5.457167 7.181208 6.366682 4.330173 46 H 5.795199 6.812741 8.370482 6.282906 3.958113 47 H 5.420868 6.952976 8.833287 7.486540 5.110844 48 H 6.712979 8.075719 9.863440 7.990565 5.620021 41 42 43 44 45 41 H 0.000000 42 H 4.276379 0.000000 43 H 4.940939 2.518039 0.000000 44 H 4.647631 6.243232 4.719614 0.000000 45 H 4.472005 7.186092 6.127825 1.767884 0.000000 46 H 3.376484 6.411126 6.156211 4.655433 4.334155 47 H 4.736096 6.804101 6.048171 4.772318 4.901890 48 H 3.341882 5.086404 4.667394 4.423367 4.774144 46 47 48 46 H 0.000000 47 H 1.769921 0.000000 48 H 1.768471 1.767229 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2378073 0.0705942 0.0658318 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3295018648 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2896748379 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.59D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.005296 0.001191 -0.002465 Rot= 1.000000 -0.000096 0.000106 -0.000073 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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2916. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 880 667. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2916. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2001 91. Error on total polarization charges = 0.00936 SCF Done: E(RPW6B95D3) = -1797.55694696 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000156835 -0.000195528 0.000081611 2 9 0.000518326 0.000334691 0.000211837 3 9 -0.000043474 0.000032701 0.000023012 4 8 0.000199447 0.000366824 -0.000604124 5 7 -0.000759608 -0.000563543 -0.000211683 6 7 -0.000129709 0.000840036 -0.000397725 7 7 0.000053648 -0.000481597 0.000288513 8 7 -0.000222113 -0.000332092 0.000311822 9 7 0.000208349 -0.000082854 -0.000101318 10 6 0.001322295 0.000152139 0.000128755 11 6 -0.000398970 -0.000136403 -0.000016114 12 6 -0.000086589 0.000158250 -0.000157485 13 6 0.000526321 -0.000367012 0.000123920 14 6 -0.000265173 0.000002541 0.000073529 15 6 -0.000063012 -0.000029034 -0.000068927 16 6 -0.000183196 0.000239272 -0.000032497 17 6 0.000066729 0.000059108 0.000182649 18 6 -0.000208528 0.000080685 0.000123005 19 6 -0.000486023 0.000181959 0.000187850 20 6 -0.000111209 0.000079677 -0.000052485 21 6 -0.000051507 -0.000037958 0.000247170 22 6 -0.000269446 0.000130120 0.000139036 23 6 0.000322956 -0.000122139 -0.000225744 24 6 -0.000003311 0.000048538 -0.000224118 25 6 0.000281775 -0.000091867 -0.000066682 26 6 -0.000018262 0.000288808 0.000069781 27 6 0.000154858 0.000115320 0.000040274 28 6 0.000143147 -0.000118502 -0.000214197 29 6 -0.000092187 0.000118601 0.000071268 30 6 0.000023678 0.000025310 -0.000062241 31 6 -0.000137374 -0.000003823 0.000109691 32 1 0.000122089 0.000032355 0.000018889 33 1 -0.000237620 -0.000175787 -0.000080141 34 1 -0.000074421 -0.000168176 0.000162076 35 1 0.000028397 -0.000354139 0.000078451 36 1 -0.000048579 0.000010639 0.000031833 37 1 0.000031145 -0.000073379 0.000062274 38 1 -0.000079249 0.000028553 0.000019489 39 1 0.000031169 -0.000007931 -0.000090404 40 1 0.000062988 -0.000057533 -0.000001083 41 1 -0.000073728 0.000015569 -0.000008591 42 1 0.000007756 0.000002629 -0.000032376 43 1 0.000003250 -0.000007335 -0.000001177 44 1 -0.000178398 -0.000082107 -0.000144328 45 1 -0.000117512 0.000062778 0.000023048 46 1 0.000045654 0.000035341 0.000035900 47 1 0.000066277 0.000076654 0.000005935 48 1 -0.000037891 -0.000030360 -0.000058180 ------------------------------------------------------------------- Cartesian Forces: Max 0.001322295 RMS 0.000232138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000915090 RMS 0.000249135 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= 2.43D-05 DEPred=-2.52D-05 R=-9.65D-01 Trust test=-9.65D-01 RLast= 6.31D-02 DXMaxT set to 1.26D-01 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00239 0.00373 0.00436 0.00785 0.00988 Eigenvalues --- 0.01151 0.01246 0.01389 0.01559 0.01723 Eigenvalues --- 0.01737 0.01760 0.01845 0.01849 0.02011 Eigenvalues --- 0.02112 0.02124 0.02134 0.02185 0.02193 Eigenvalues --- 0.02225 0.02227 0.02228 0.02238 0.02256 Eigenvalues --- 0.02263 0.02265 0.02281 0.02297 0.02298 Eigenvalues --- 0.02301 0.02316 0.02318 0.02396 0.02488 Eigenvalues --- 0.02542 0.02580 0.03448 0.04466 0.04916 Eigenvalues --- 0.05065 0.05428 0.05524 0.05633 0.05690 Eigenvalues --- 0.05949 0.07091 0.08095 0.09637 0.12788 Eigenvalues --- 0.15642 0.15800 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16028 0.16075 0.17133 Eigenvalues --- 0.18836 0.19310 0.21257 0.21978 0.22328 Eigenvalues --- 0.22411 0.22796 0.23082 0.23504 0.23539 Eigenvalues --- 0.23760 0.24184 0.24577 0.24942 0.24972 Eigenvalues --- 0.24997 0.24999 0.25000 0.25116 0.26012 Eigenvalues --- 0.26507 0.27901 0.29511 0.29977 0.30804 Eigenvalues --- 0.31058 0.33445 0.34097 0.34830 0.34946 Eigenvalues --- 0.34992 0.35054 0.35153 0.35315 0.35829 Eigenvalues --- 0.35949 0.35966 0.35995 0.36005 0.36038 Eigenvalues --- 0.36214 0.36242 0.36353 0.36473 0.36765 Eigenvalues --- 0.38573 0.39773 0.41210 0.42171 0.42912 Eigenvalues --- 0.43524 0.44010 0.44930 0.45932 0.46082 Eigenvalues --- 0.47255 0.47302 0.47456 0.47841 0.47931 Eigenvalues --- 0.48386 0.48872 0.48944 0.49983 0.52846 Eigenvalues --- 0.52916 0.53611 0.54512 0.56625 0.59728 Eigenvalues --- 0.63834 0.64771 1.28437 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-8.33788743D-05. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 5 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.38405 0.05195 0.30676 0.00000 0.25724 En-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.02375915 RMS(Int)= 0.00014078 Iteration 2 RMS(Cart)= 0.00024719 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27231 0.00009 0.00134 -0.00256 -0.00122 3.27109 R2 3.23611 -0.00007 -0.00052 0.00064 0.00013 3.23623 R3 2.56309 -0.00015 -0.00053 0.00058 0.00005 2.56314 R4 2.53895 -0.00006 0.00012 0.00021 0.00033 2.53929 R5 2.65436 -0.00010 0.00000 0.00034 0.00035 2.65471 R6 1.83706 0.00023 -0.00026 0.00091 0.00065 1.83771 R7 2.54796 0.00050 0.00090 -0.00095 -0.00006 2.54790 R8 2.53806 -0.00036 -0.00061 0.00032 -0.00029 2.53776 R9 2.72491 -0.00021 0.00036 -0.00037 -0.00000 2.72491 R10 2.49221 0.00010 -0.00014 0.00041 0.00027 2.49248 R11 2.56247 0.00004 0.00053 -0.00097 -0.00044 2.56203 R12 2.49033 0.00058 0.00097 -0.00069 0.00029 2.49062 R13 2.45902 0.00018 -0.00020 0.00055 0.00035 2.45938 R14 2.60044 0.00016 0.00037 -0.00047 -0.00011 2.60033 R15 2.19057 0.00011 0.00030 -0.00043 -0.00013 2.19044 R16 2.03572 0.00012 0.00028 -0.00025 0.00004 2.03576 R17 2.03571 0.00018 0.00003 0.00010 0.00013 2.03584 R18 2.92485 -0.00050 -0.00009 -0.00054 -0.00063 2.92422 R19 2.05311 0.00012 -0.00033 0.00053 0.00020 2.05331 R20 2.05493 -0.00002 -0.00040 0.00058 0.00018 2.05511 R21 2.94708 0.00088 0.00156 -0.00160 -0.00004 2.94704 R22 2.86593 0.00011 0.00103 -0.00153 -0.00050 2.86543 R23 2.88965 0.00002 -0.00009 0.00016 0.00007 2.88972 R24 2.83296 0.00067 0.00066 -0.00031 0.00035 2.83331 R25 2.05966 -0.00026 -0.00051 0.00059 0.00008 2.05974 R26 2.05661 0.00003 0.00001 0.00002 0.00003 2.05664 R27 2.05709 -0.00010 -0.00042 0.00057 0.00015 2.05723 R28 2.05682 0.00004 0.00024 -0.00034 -0.00010 2.05672 R29 2.58376 -0.00017 -0.00019 0.00025 0.00005 2.58381 R30 2.03353 0.00005 0.00022 -0.00030 -0.00008 2.03345 R31 2.77045 -0.00009 -0.00033 0.00045 0.00012 2.77057 R32 2.69759 -0.00017 -0.00077 0.00107 0.00030 2.69790 R33 2.64255 0.00021 0.00062 -0.00079 -0.00017 2.64239 R34 2.64136 0.00030 0.00097 -0.00129 -0.00033 2.64103 R35 2.61045 -0.00022 -0.00034 0.00038 0.00004 2.61050 R36 2.04238 -0.00003 -0.00014 0.00015 0.00001 2.04239 R37 2.64229 0.00030 0.00096 -0.00130 -0.00034 2.64195 R38 2.04115 0.00003 0.00005 -0.00007 -0.00001 2.04114 R39 2.64043 0.00018 0.00066 -0.00091 -0.00025 2.64018 R40 2.61265 -0.00021 -0.00050 0.00067 0.00017 2.61282 R41 2.04128 0.00006 0.00015 -0.00019 -0.00005 2.04123 R42 2.04049 0.00001 -0.00002 0.00002 -0.00000 2.04049 R43 2.62842 0.00011 0.00063 -0.00092 -0.00029 2.62813 R44 2.62668 -0.00015 -0.00022 0.00036 0.00014 2.62682 R45 2.61217 0.00018 0.00027 -0.00034 -0.00007 2.61210 R46 2.03741 -0.00006 -0.00005 -0.00001 -0.00005 2.03736 R47 2.61174 0.00012 0.00049 -0.00081 -0.00032 2.61142 R48 2.62293 -0.00002 -0.00038 0.00068 0.00030 2.62323 R49 2.04009 0.00003 0.00015 -0.00022 -0.00007 2.04002 R50 2.60840 0.00004 0.00030 -0.00045 -0.00015 2.60825 R51 2.04064 -0.00001 -0.00007 0.00011 0.00003 2.04067 A1 1.56135 0.00036 0.00037 -0.00002 0.00035 1.56170 A2 1.85660 0.00001 -0.00131 0.00134 0.00003 1.85664 A3 1.91684 -0.00036 -0.00150 0.00163 0.00013 1.91697 A4 2.12526 0.00083 0.00047 0.00122 0.00170 2.12696 A5 2.23839 -0.00047 0.00101 -0.00285 -0.00184 2.23655 A6 1.78221 0.00078 0.00313 -0.00329 -0.00016 1.78205 A7 1.78345 0.00061 0.00221 -0.00224 -0.00003 1.78342 A8 1.95825 0.00018 -0.00080 0.00154 0.00074 1.95899 A9 2.01443 -0.00092 -0.00349 0.00359 0.00010 2.01453 A10 2.11985 0.00047 0.00195 -0.00212 -0.00017 2.11968 A11 2.14889 0.00044 0.00153 -0.00147 0.00006 2.14895 A12 1.92781 -0.00011 -0.00035 0.00031 -0.00004 1.92777 A13 2.13884 -0.00017 -0.00131 0.00189 0.00058 2.13942 A14 2.21647 0.00029 0.00164 -0.00215 -0.00052 2.21595 A15 1.97267 -0.00055 -0.00182 0.00167 -0.00016 1.97251 A16 1.87914 0.00016 0.00180 -0.00445 -0.00265 1.87649 A17 1.88316 0.00030 -0.00028 0.00278 0.00250 1.88566 A18 1.93306 -0.00018 -0.00023 -0.00087 -0.00111 1.93195 A19 1.89470 0.00036 0.00148 -0.00070 0.00078 1.89548 A20 1.89939 -0.00007 -0.00096 0.00172 0.00076 1.90015 A21 1.91305 0.00062 0.00065 -0.00012 0.00053 1.91358 A22 1.92752 -0.00010 0.00023 0.00101 0.00124 1.92876 A23 1.86632 -0.00011 0.00057 -0.00049 0.00008 1.86640 A24 1.90120 -0.00018 -0.00002 -0.00026 -0.00027 1.90093 A25 1.94215 -0.00091 -0.00209 0.00026 -0.00183 1.94032 A26 1.91365 0.00070 0.00066 -0.00038 0.00027 1.91392 A27 1.94213 -0.00036 -0.00086 0.00145 0.00059 1.94272 A28 1.91591 0.00059 0.00067 0.00113 0.00180 1.91771 A29 1.87911 0.00002 0.00090 -0.00191 -0.00101 1.87809 A30 1.91494 0.00001 0.00122 -0.00202 -0.00079 1.91415 A31 1.91279 0.00010 -0.00107 0.00091 -0.00016 1.91263 A32 1.89816 -0.00036 -0.00089 0.00045 -0.00045 1.89771 A33 1.91780 -0.00009 0.00029 -0.00042 -0.00013 1.91767 A34 1.92731 -0.00005 -0.00093 0.00118 0.00025 1.92757 A35 1.92827 0.00009 0.00034 -0.00026 0.00008 1.92835 A36 1.89877 0.00006 0.00024 -0.00046 -0.00022 1.89855 A37 1.89666 0.00001 0.00046 -0.00063 -0.00016 1.89650 A38 1.89438 -0.00002 -0.00039 0.00056 0.00018 1.89456 A39 1.98616 -0.00045 -0.00014 -0.00031 -0.00045 1.98571 A40 2.14999 -0.00031 -0.00163 0.00303 0.00141 2.15140 A41 2.14699 0.00076 0.00174 -0.00273 -0.00098 2.14601 A42 1.92963 -0.00021 -0.00074 0.00084 0.00010 1.92973 A43 2.10703 0.00008 0.00079 -0.00150 -0.00070 2.10633 A44 2.24637 0.00014 -0.00010 0.00070 0.00060 2.24697 A45 1.98932 0.00012 0.00130 -0.00203 -0.00074 1.98858 A46 2.08603 -0.00015 -0.00033 0.00037 0.00005 2.08608 A47 2.20779 0.00003 -0.00098 0.00168 0.00070 2.20849 A48 2.11542 -0.00002 -0.00063 0.00091 0.00027 2.11569 A49 2.09186 -0.00009 -0.00032 0.00048 0.00016 2.09202 A50 2.07590 0.00011 0.00095 -0.00138 -0.00043 2.07547 A51 2.10826 -0.00006 -0.00055 0.00080 0.00025 2.10851 A52 2.09689 0.00012 0.00044 -0.00032 0.00011 2.09700 A53 2.07792 -0.00006 0.00011 -0.00047 -0.00036 2.07756 A54 2.09020 -0.00007 -0.00066 0.00089 0.00023 2.09044 A55 2.10081 -0.00005 -0.00054 0.00063 0.00009 2.10089 A56 2.09214 0.00012 0.00120 -0.00152 -0.00032 2.09183 A57 2.09402 -0.00018 -0.00070 0.00093 0.00023 2.09425 A58 2.09535 0.00003 -0.00068 0.00095 0.00027 2.09562 A59 2.09381 0.00015 0.00138 -0.00188 -0.00050 2.09331 A60 2.09043 -0.00009 -0.00095 0.00128 0.00033 2.09076 A61 2.09207 0.00012 0.00118 -0.00150 -0.00032 2.09175 A62 2.10068 -0.00003 -0.00023 0.00022 -0.00001 2.10067 A63 2.10774 -0.00004 -0.00019 0.00030 0.00012 2.10786 A64 2.08117 0.00010 0.00051 -0.00041 0.00010 2.08127 A65 2.09425 -0.00007 -0.00033 0.00011 -0.00021 2.09403 A66 2.10248 0.00044 0.00124 -0.00134 -0.00010 2.10239 A67 2.13550 -0.00044 -0.00044 0.00011 -0.00033 2.13517 A68 2.04517 -0.00000 -0.00080 0.00126 0.00045 2.04562 A69 2.08925 -0.00002 0.00043 -0.00077 -0.00034 2.08891 A70 2.09042 -0.00002 0.00006 -0.00002 0.00004 2.09046 A71 2.10351 0.00004 -0.00049 0.00079 0.00030 2.10381 A72 2.06864 0.00005 0.00008 -0.00023 -0.00016 2.06848 A73 2.07437 0.00002 0.00017 -0.00030 -0.00012 2.07425 A74 2.14017 -0.00007 -0.00025 0.00053 0.00028 2.14045 A75 2.06273 0.00002 0.00004 -0.00016 -0.00012 2.06261 A76 2.09945 -0.00002 -0.00000 0.00024 0.00023 2.09968 A77 2.12099 -0.00000 -0.00004 -0.00008 -0.00012 2.12088 A78 2.07778 -0.00002 -0.00014 0.00023 0.00009 2.07788 A79 2.12205 0.00001 -0.00005 -0.00005 -0.00011 2.12195 A80 2.08335 0.00001 0.00019 -0.00018 0.00001 2.08335 A81 2.07454 -0.00023 -0.00051 0.00043 -0.00007 2.07446 A82 2.05725 0.00014 -0.00028 0.00070 0.00043 2.05768 A83 2.15125 0.00009 0.00071 -0.00109 -0.00037 2.15088 A84 3.13553 0.00048 0.00387 -0.00048 0.00339 3.13891 A85 3.14245 -0.00003 -0.00031 0.00188 0.00157 3.14403 D1 -0.00095 0.00008 0.00159 0.00087 0.00246 0.00151 D2 3.13129 0.00004 0.00050 -0.00060 -0.00010 3.13119 D3 0.00674 -0.00006 -0.00112 -0.00107 -0.00219 0.00455 D4 -3.11695 -0.00002 0.00077 -0.00308 -0.00231 -3.11926 D5 1.23168 0.00035 -0.00947 0.02232 0.01285 1.24453 D6 -0.86307 0.00025 -0.01001 0.02208 0.01207 -0.85100 D7 -2.94420 -0.00047 -0.01127 0.02228 0.01100 -2.93320 D8 0.00687 0.00001 -0.00022 0.00054 0.00032 0.00719 D9 3.07583 -0.00005 -0.00040 0.00045 0.00005 3.07588 D10 -0.00862 0.00000 0.00019 -0.00047 -0.00027 -0.00889 D11 -3.13847 -0.00006 0.00174 -0.00381 -0.00207 -3.14054 D12 -3.07156 -0.00001 0.00043 -0.00061 -0.00018 -3.07174 D13 0.08177 -0.00007 0.00197 -0.00395 -0.00198 0.07979 D14 -1.36213 -0.00033 -0.01115 0.01710 0.00595 -1.35618 D15 2.78042 0.00014 -0.01093 0.02026 0.00933 2.78975 D16 0.73302 -0.00002 -0.01061 0.01913 0.00852 0.74155 D17 1.69242 -0.00038 -0.01148 0.01724 0.00576 1.69818 D18 -0.44821 0.00009 -0.01127 0.02041 0.00914 -0.43907 D19 -2.49561 -0.00007 -0.01094 0.01928 0.00833 -2.48728 D20 -0.00319 -0.00001 0.00020 -0.00048 -0.00028 -0.00346 D21 3.13071 -0.00001 -0.00021 -0.00001 -0.00022 3.13049 D22 -0.00172 0.00001 -0.00010 0.00022 0.00013 -0.00160 D23 -3.13548 0.00001 0.00032 -0.00025 0.00007 -3.13541 D24 0.00610 -0.00000 -0.00005 0.00014 0.00009 0.00619 D25 3.13530 0.00006 -0.00171 0.00370 0.00200 3.13729 D26 -0.00515 -0.00008 -0.00160 -0.00041 -0.00201 -0.00717 D27 -3.13741 -0.00003 -0.00049 0.00102 0.00053 -3.13688 D28 0.01062 0.00003 0.00073 -0.00046 0.00027 0.01089 D29 -3.14049 0.00003 -0.00012 0.00141 0.00129 -3.13921 D30 1.23604 0.00014 0.00628 0.01175 0.01803 1.25408 D31 -2.93639 0.00028 0.00696 0.01276 0.01971 -2.91668 D32 -0.82464 0.00045 0.00644 0.01228 0.01872 -0.80592 D33 -2.93684 -0.00016 0.00716 0.00655 0.01371 -2.92313 D34 -0.82609 -0.00002 0.00783 0.00755 0.01539 -0.81070 D35 1.28566 0.00015 0.00732 0.00707 0.01439 1.30005 D36 -0.85249 -0.00014 0.00677 0.00770 0.01447 -0.83803 D37 1.25826 -0.00000 0.00744 0.00870 0.01614 1.27441 D38 -2.91317 0.00017 0.00693 0.00822 0.01515 -2.89802 D39 -0.98871 0.00019 -0.00466 0.01510 0.01044 -0.97827 D40 1.13450 0.00035 -0.00321 0.01428 0.01106 1.14557 D41 -3.08509 0.00027 -0.00340 0.01433 0.01093 -3.07416 D42 -3.09057 -0.00039 -0.00560 0.01479 0.00919 -3.08138 D43 -0.96736 -0.00023 -0.00415 0.01397 0.00981 -0.95754 D44 1.09623 -0.00031 -0.00434 0.01402 0.00968 1.10592 D45 1.06350 0.00041 -0.00343 0.01487 0.01145 1.07495 D46 -3.09647 0.00058 -0.00198 0.01405 0.01207 -3.08440 D47 -1.03288 0.00049 -0.00217 0.01410 0.01194 -1.02094 D48 0.07286 0.00033 0.01014 0.00487 0.01502 0.08787 D49 -3.07688 0.00052 0.00997 0.00869 0.01866 -3.05822 D50 2.16152 0.00048 0.01010 0.00457 0.01467 2.17619 D51 -0.98821 0.00068 0.00992 0.00839 0.01832 -0.96990 D52 -2.01722 0.00013 0.00917 0.00416 0.01333 -2.00389 D53 1.11623 0.00032 0.00900 0.00798 0.01698 1.13321 D54 1.01638 0.00021 0.00296 -0.00374 -0.00079 1.01559 D55 3.11102 0.00019 0.00285 -0.00383 -0.00098 3.11003 D56 -1.07626 0.00020 0.00198 -0.00253 -0.00055 -1.07681 D57 -1.10740 -0.00029 0.00184 -0.00475 -0.00291 -1.11031 D58 0.98724 -0.00031 0.00173 -0.00484 -0.00311 0.98413 D59 3.08315 -0.00031 0.00087 -0.00354 -0.00267 3.08048 D60 3.09272 0.00008 0.00285 -0.00462 -0.00178 3.09094 D61 -1.09583 0.00006 0.00273 -0.00471 -0.00198 -1.09781 D62 1.00009 0.00006 0.00187 -0.00342 -0.00155 0.99854 D63 2.30918 0.00007 0.00628 -0.01274 -0.00647 2.30272 D64 -0.84262 0.00002 0.00507 -0.01433 -0.00925 -0.85187 D65 -1.83459 0.00000 0.00646 -0.01152 -0.00507 -1.83966 D66 1.29679 -0.00004 0.00525 -0.01310 -0.00786 1.28894 D67 0.25743 -0.00009 0.00534 -0.01134 -0.00601 0.25143 D68 -2.89437 -0.00014 0.00413 -0.01293 -0.00879 -2.90316 D69 -0.01114 0.00003 0.00048 0.00110 0.00158 -0.00956 D70 3.14076 0.00004 0.00139 -0.00090 0.00048 3.14124 D71 3.11073 -0.00001 -0.00158 0.00329 0.00170 3.11243 D72 -0.02056 -0.00000 -0.00068 0.00128 0.00060 -0.01995 D73 2.90900 0.00007 -0.00872 0.01934 0.01062 2.91962 D74 -0.23184 0.00007 -0.00915 0.02013 0.01099 -0.22086 D75 -0.24341 0.00006 -0.00966 0.02143 0.01177 -0.23164 D76 2.89893 0.00006 -0.01009 0.02223 0.01214 2.91106 D77 3.13461 0.00001 -0.00111 0.00233 0.00122 3.13583 D78 -0.02370 0.00002 -0.00093 0.00259 0.00166 -0.02205 D79 -0.00772 0.00001 -0.00069 0.00154 0.00086 -0.00686 D80 3.11715 0.00002 -0.00051 0.00180 0.00129 3.11844 D81 -3.13765 -0.00001 0.00082 -0.00191 -0.00109 -3.13874 D82 -0.00322 -0.00001 0.00059 -0.00148 -0.00089 -0.00410 D83 0.00467 -0.00001 0.00040 -0.00113 -0.00073 0.00394 D84 3.13910 -0.00001 0.00017 -0.00070 -0.00053 3.13858 D85 0.00554 -0.00000 0.00048 -0.00084 -0.00036 0.00518 D86 3.13844 0.00001 0.00047 -0.00065 -0.00018 3.13826 D87 -3.11951 -0.00002 0.00030 -0.00109 -0.00079 -3.12030 D88 0.01339 -0.00001 0.00029 -0.00090 -0.00061 0.01278 D89 3.13831 0.00000 0.00020 -0.00051 -0.00030 3.13801 D90 -0.00025 -0.00000 0.00001 -0.00029 -0.00028 -0.00053 D91 0.00537 -0.00000 0.00022 -0.00071 -0.00049 0.00488 D92 -3.13319 -0.00001 0.00003 -0.00049 -0.00046 -3.13365 D93 -3.14131 -0.00001 -0.00048 0.00092 0.00043 -3.14088 D94 0.00298 -0.00000 -0.00001 0.00020 0.00019 0.00317 D95 -0.00275 0.00000 -0.00029 0.00070 0.00041 -0.00234 D96 3.14154 0.00001 0.00018 -0.00002 0.00017 -3.14148 D97 0.00050 0.00001 0.00008 0.00002 0.00010 0.00060 D98 -3.13388 0.00001 0.00031 -0.00041 -0.00010 -3.13398 D99 3.13938 0.00000 -0.00039 0.00073 0.00034 3.13972 D100 0.00500 0.00000 -0.00016 0.00030 0.00014 0.00514 D101 3.13298 0.00001 -0.00070 0.00199 0.00130 3.13428 D102 -0.01205 0.00010 0.00122 0.00037 0.00159 -0.01046 D103 -0.00088 -0.00017 -0.00053 -0.00163 -0.00217 -0.00304 D104 3.13727 -0.00008 0.00138 -0.00325 -0.00187 3.13541 D105 0.02782 0.00028 0.00375 -0.00414 -0.00039 0.02743 D106 -3.13245 -0.00006 -0.00012 -0.00128 -0.00140 -3.13385 D107 -3.12167 0.00047 0.00359 -0.00045 0.00314 -3.11852 D108 0.00125 0.00013 -0.00027 0.00241 0.00214 0.00339 D109 3.14137 0.00006 0.00005 0.00073 0.00077 -3.14105 D110 -0.00229 0.00010 0.00092 -0.00004 0.00088 -0.00141 D111 0.00325 -0.00003 -0.00188 0.00236 0.00047 0.00372 D112 -3.14041 0.00000 -0.00101 0.00159 0.00058 -3.13983 D113 -3.13865 0.00006 0.00041 0.00028 0.00069 -3.13796 D114 -0.00196 -0.00001 0.00076 -0.00110 -0.00034 -0.00230 D115 0.00501 0.00003 -0.00046 0.00104 0.00058 0.00559 D116 -3.14148 -0.00004 -0.00011 -0.00034 -0.00045 3.14125 D117 -0.00450 -0.00007 -0.00034 -0.00032 -0.00067 -0.00517 D118 3.13413 -0.00014 -0.00038 -0.00097 -0.00135 3.13278 D119 -3.14113 -0.00000 -0.00070 0.00108 0.00038 -3.14075 D120 -0.00250 -0.00007 -0.00073 0.00043 -0.00030 -0.00280 D121 3.12458 -0.00035 -0.00311 0.00139 -0.00172 3.12286 D122 0.00149 -0.00000 0.00072 -0.00144 -0.00072 0.00077 D123 -0.01411 -0.00028 -0.00307 0.00202 -0.00106 -0.01517 D124 -3.13720 0.00006 0.00075 -0.00081 -0.00005 -3.13726 Item Value Threshold Converged? Maximum Force 0.000915 0.000002 NO RMS Force 0.000249 0.000001 NO Maximum Displacement 0.138282 0.000006 NO RMS Displacement 0.023759 0.000004 NO Predicted change in Energy=-3.859096D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902662 8.096294 6.702850 2 9 0 -1.693650 11.036902 3.035451 3 9 0 2.322715 9.167723 -0.071313 4 8 0 1.182147 8.320260 4.493011 5 7 0 1.073628 11.293939 4.980427 6 7 0 2.359382 11.088217 5.330290 7 7 0 2.140190 13.036558 4.203754 8 7 0 -0.478154 7.326997 6.512366 9 7 0 3.568540 3.999460 12.030496 10 6 0 2.953362 12.160710 4.843866 11 6 0 0.964018 12.450972 4.307589 12 6 0 0.047487 10.315338 5.242380 13 6 0 0.066459 9.135842 4.240895 14 6 0 -1.253289 8.319603 4.396081 15 6 0 -1.255190 7.088475 3.489059 16 6 0 -1.425190 7.895014 5.823714 17 6 0 -2.170751 7.367814 8.069021 18 6 0 -0.875950 7.024830 7.794524 19 6 0 2.816871 4.513450 11.313286 20 6 0 0.069932 6.381917 8.711849 21 6 0 -0.194134 6.295997 10.082289 22 6 0 0.700000 5.682336 10.938007 23 6 0 1.887459 5.144796 10.432475 24 6 0 2.164863 5.229460 9.065789 25 6 0 1.261092 5.842893 8.218083 26 6 0 0.194997 9.631315 2.813586 27 6 0 1.223354 9.171868 1.997764 28 6 0 1.320353 9.627614 0.696403 29 6 0 0.427808 10.533348 0.155413 30 6 0 -0.599765 11.002726 0.962105 31 6 0 -0.693980 10.546103 2.261197 32 1 0 4.012385 12.318969 4.961955 33 1 0 0.022962 12.816372 3.931406 34 1 0 0.999825 7.856736 5.328244 35 1 0 -2.080386 8.975240 4.123898 36 1 0 -2.728565 7.219687 8.977201 37 1 0 -1.099051 6.725031 10.488685 38 1 0 0.490338 5.622638 11.995905 39 1 0 3.082710 4.813560 8.676740 40 1 0 1.469149 5.903774 7.160286 41 1 0 1.939802 8.465837 2.385796 42 1 0 0.539416 10.864264 -0.866069 43 1 0 -1.322895 11.717434 0.598221 44 1 0 -0.909526 10.829010 5.212518 45 1 0 0.204682 9.922408 6.244173 46 1 0 -0.401212 6.455524 3.722618 47 1 0 -2.167826 6.512419 3.631868 48 1 0 -1.193109 7.385339 2.443802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.853730 0.000000 3 F 8.622169 5.410823 0.000000 4 O 4.649646 4.216021 4.780391 0.000000 5 N 5.385402 3.392172 5.621485 3.015313 0.000000 6 N 6.206821 4.657895 5.732971 3.122259 1.348291 7 N 7.488795 4.479050 5.768657 4.821305 2.185749 8 N 2.550753 5.227787 7.387690 2.796599 4.526753 9 N 9.329754 12.574858 13.218048 9.009876 10.446889 10 C 7.366703 5.111558 5.789186 4.243743 2.074449 11 C 6.296961 3.268200 5.639199 4.140621 1.342927 12 C 3.969950 2.902197 5.893132 2.414402 1.441959 13 C 3.994692 2.857465 4.866913 1.404812 2.493728 14 C 2.844553 3.070658 5.784869 2.437364 3.821345 15 C 3.749442 3.998510 5.459022 2.909609 5.033239 16 C 1.730987 4.209268 7.100557 2.958008 4.302083 17 C 1.712541 6.247131 9.470794 4.993688 5.956497 18 C 2.539163 6.278067 8.757558 4.100474 5.472228 19 C 8.173490 11.463977 12.309164 7.979992 9.440287 20 C 3.976365 7.549874 9.485762 4.774179 6.249710 21 C 4.690181 8.624537 10.847901 6.101788 7.253663 22 C 6.061594 9.841307 11.661314 6.980622 8.192829 23 C 6.750311 10.112231 11.256240 6.771873 8.258275 24 C 6.283472 9.218431 9.950952 5.606163 7.393164 25 C 4.970975 7.909988 8.994199 4.474343 6.342828 26 C 5.203667 2.364717 3.614518 2.348148 2.869061 27 C 6.349701 3.614424 2.343008 2.636891 3.663589 28 C 7.500414 4.067119 1.343732 4.017774 4.603300 29 C 7.739521 3.612308 2.346701 4.927630 4.927103 30 C 6.834240 2.344466 3.602232 4.778926 4.362564 31 C 5.532461 1.356354 4.054747 3.668136 3.328350 32 H 8.287314 6.157431 6.174069 4.921364 3.112446 33 H 6.206393 2.629830 5.884153 4.676979 2.126534 34 H 4.144434 4.756591 5.711737 0.972476 3.455544 35 H 2.845993 2.363203 6.084746 3.348039 4.007220 36 H 2.443649 7.137686 10.544471 6.050858 6.857871 37 H 4.412019 8.631133 11.366123 6.610349 7.479061 38 H 6.756319 10.694568 12.709956 8.003073 9.039956 39 H 7.106142 9.662698 9.801262 5.780369 7.726218 40 H 4.912140 7.305242 7.979847 3.610558 5.827701 41 H 6.497921 4.498267 2.583921 2.244013 3.934531 42 H 8.763452 4.498694 2.586512 5.966976 5.886554 43 H 7.271507 2.557475 4.498863 5.743293 5.012624 44 H 3.696136 2.323292 6.412965 3.344639 2.050104 45 H 3.633272 3.891228 6.703803 2.566882 2.057478 46 H 4.222696 4.809534 5.400899 2.564717 5.212245 47 H 3.532644 4.588191 6.397589 3.902842 5.931996 48 H 4.644084 3.732895 4.675865 3.273405 5.181672 6 7 8 9 10 6 N 0.000000 7 N 2.261230 0.000000 8 N 4.857539 6.692123 0.000000 9 N 9.828800 12.040234 7.609073 0.000000 10 C 1.318963 1.355766 6.158245 10.891837 0.000000 11 C 2.202286 1.317981 5.761599 11.741163 2.080705 12 C 2.439248 3.586529 3.289277 9.917996 3.465302 13 C 3.202506 4.417842 2.954337 9.966187 4.224643 14 C 4.646436 5.813979 2.462675 10.009894 5.714064 15 C 5.696771 6.886152 3.130665 10.284286 6.728669 16 C 4.976243 6.463102 1.301446 8.867740 6.190960 17 C 6.470251 8.103034 2.299940 7.744583 7.722047 18 C 5.748994 7.624408 1.376036 6.844693 7.053175 19 C 8.901297 11.119654 6.466998 1.159130 10.017615 20 C 6.231034 8.300189 2.455871 5.378641 7.527942 21 C 7.215768 9.243452 3.726658 4.819472 8.470104 22 C 7.963893 10.075162 4.866134 3.500590 9.175267 23 C 7.847245 10.056876 5.072019 2.586793 9.032816 24 C 6.951030 9.197324 4.231449 3.503242 8.154054 25 C 6.087612 8.284714 2.852545 4.822557 7.359616 26 C 3.625042 4.160772 4.409534 11.315919 4.257752 27 C 4.008576 4.543436 5.165299 11.528635 4.475086 28 C 4.968485 4.959288 6.507910 12.852709 5.126865 29 C 5.551415 5.058397 7.177207 13.913069 5.568511 30 C 5.276827 4.706603 6.658166 13.745173 5.388293 31 C 4.363054 4.243632 5.336822 12.508670 4.751867 32 H 2.093523 2.143576 6.891190 10.925910 1.077275 33 H 3.225253 2.145998 6.086519 12.486166 3.138426 34 H 3.505833 5.421758 1.966517 8.148439 4.751328 35 H 5.062766 5.857811 3.314911 10.917099 6.000349 36 H 7.358851 8.962509 3.339353 7.703636 8.589672 37 H 7.589940 9.477785 4.069273 5.620705 8.822280 38 H 8.820221 10.881445 5.823402 3.480120 9.998227 39 H 7.147954 9.408169 4.866377 3.485179 8.287838 40 H 5.569546 7.750354 2.497469 5.634962 6.835052 41 H 3.965220 4.923071 4.916508 10.752746 4.552088 42 H 6.461988 5.743209 8.245545 14.920540 6.333345 43 H 6.028893 5.170388 7.413949 14.635237 6.042215 44 H 3.281283 3.897646 3.760290 10.638640 4.102588 45 H 2.614770 4.196121 2.697101 8.937471 3.811312 46 H 5.627373 7.071084 2.923710 9.529534 6.712638 47 H 6.657190 7.839034 3.437412 10.476536 7.720020 48 H 5.887556 6.792981 4.131317 11.226851 6.764444 11 12 13 14 15 11 C 0.000000 12 C 2.504955 0.000000 13 C 3.435134 1.547430 0.000000 14 C 4.689615 2.528082 1.559507 0.000000 15 C 5.860994 3.896632 2.550240 1.529172 0.000000 16 C 5.363181 2.892178 2.503994 1.499321 2.475888 17 C 7.057878 4.647405 4.773424 3.903604 4.678924 18 C 6.707251 4.265397 4.239432 3.656260 4.322604 19 C 10.747889 8.842357 8.885381 8.882608 9.188632 20 C 7.551843 5.244952 5.251052 4.912372 5.434401 21 C 8.518932 6.295888 6.500347 6.127786 6.724919 22 C 9.478744 7.370933 7.561706 7.318970 7.828590 23 C 9.578475 7.553614 7.588159 7.508779 7.865441 24 C 8.731136 6.705810 6.553069 6.560405 6.800927 25 C 7.684201 5.507305 5.299877 5.202299 5.499711 26 C 3.282363 2.527585 1.516320 2.514440 3.004221 27 C 4.019337 3.635618 2.524152 3.551344 3.564782 28 C 4.597715 4.770645 3.791769 4.692775 4.569418 29 C 4.604928 5.105820 4.332985 5.070504 5.080632 30 C 3.966749 4.383171 3.831393 4.406635 4.704938 31 C 3.250416 3.080662 2.546823 3.134941 3.711845 32 H 3.120603 4.451246 5.120797 6.636450 7.568014 33 H 1.077319 2.823903 3.693775 4.697411 5.885418 34 H 4.706381 2.637999 1.920836 2.481874 3.009638 35 H 4.624160 2.752219 2.156020 1.089969 2.154959 36 H 7.925074 5.589133 5.823779 4.936894 5.683991 37 H 8.674595 6.459765 6.797448 6.299704 7.010794 38 H 10.293723 8.235755 8.524228 8.250527 8.806928 39 H 9.050326 7.160793 6.888876 7.029741 7.134749 40 H 7.159528 5.016112 4.575658 4.570419 4.722653 41 H 4.530646 3.893788 2.720242 3.776038 3.649972 42 H 5.428136 6.152760 5.412228 6.113862 6.036914 43 H 4.418988 5.041035 4.675895 5.096453 5.457910 44 H 2.638148 1.086566 2.182525 2.661178 4.132964 45 H 3.274231 1.087517 2.156598 2.847826 4.213438 46 H 6.176686 4.172429 2.769735 2.157401 1.088327 47 H 6.747701 4.686529 3.499328 2.164789 1.088641 48 H 5.812705 4.237453 2.807190 2.165147 1.088368 16 17 18 19 20 16 C 0.000000 17 C 2.423882 0.000000 18 C 2.223280 1.367295 0.000000 19 C 7.717865 6.599168 5.685564 0.000000 20 C 3.586945 2.530984 1.466123 4.219516 0.000000 21 C 4.712516 3.018121 2.495984 3.709310 1.398291 22 C 5.963922 4.394671 3.763960 2.447094 2.417060 23 C 6.306982 5.195844 4.257904 1.427666 2.791850 24 C 5.523106 4.935955 3.753133 2.447249 2.417057 25 C 4.142501 3.758344 2.478574 3.710545 1.397574 26 C 3.834139 6.191913 5.722800 10.262147 6.735261 27 C 4.825250 7.185730 6.528344 10.536560 7.361600 28 C 6.068709 8.464632 7.872837 11.879076 8.737590 29 C 6.521046 8.910572 8.506791 12.901353 9.517092 30 C 5.828761 8.135652 7.910872 12.685860 9.047591 31 C 4.500497 6.783302 6.561264 11.430629 7.715888 32 H 7.062664 8.508758 7.742556 10.133843 8.053150 33 H 5.467883 7.184638 7.019522 11.455854 8.016050 34 H 2.475409 4.219414 3.208292 7.092245 3.806386 35 H 2.117911 4.260983 4.327616 9.776400 5.691967 36 H 3.478409 1.076053 2.206553 6.597945 2.933234 37 H 4.820495 2.723322 2.719955 4.572253 2.154389 38 H 6.850465 5.054449 4.635136 2.666275 3.396803 39 H 6.160866 5.873022 4.619416 2.666854 3.396734 40 H 3.758811 4.027168 2.675540 4.582222 2.143310 41 H 4.844409 7.099391 6.265725 9.802586 6.917954 42 H 7.578213 9.970255 9.578642 13.923229 10.585290 43 H 6.475117 8.686248 8.602736 13.559043 9.810131 44 H 3.041020 4.661564 4.597790 9.538957 5.742934 45 H 2.635070 3.936839 3.459380 7.859788 4.317715 46 H 2.745044 4.780665 4.138829 8.470297 5.011968 47 H 2.695787 4.518853 4.388532 9.372687 5.552549 48 H 3.425994 5.709569 5.372223 10.148666 6.472290 21 22 23 24 25 21 C 0.000000 22 C 1.381416 0.000000 23 C 2.404355 1.398060 0.000000 24 C 2.781302 2.419943 1.397123 0.000000 25 C 2.407956 2.781832 2.404830 1.382644 0.000000 26 C 8.006860 9.047413 9.002264 7.895995 6.685604 27 C 8.697094 9.611383 9.370309 8.147760 7.055202 28 C 10.074135 10.992748 10.733516 9.492290 8.420410 29 C 10.811328 11.826696 11.695515 10.513961 9.364901 30 C 10.271105 11.380447 11.410063 10.326832 9.095927 31 C 8.915309 10.044225 10.129547 9.096271 7.837537 32 H 8.954821 9.525229 9.268800 8.397376 7.753164 33 H 8.966370 10.022241 10.227088 9.408021 8.278767 34 H 5.144160 6.023898 5.847708 4.714778 3.531996 35 H 6.799905 8.062620 8.379394 7.515004 6.143243 36 H 2.915093 4.238310 5.265993 5.283416 4.288262 37 H 1.080788 2.127366 3.379282 3.861929 3.391766 38 H 2.140991 1.080125 2.150487 3.397676 3.861931 39 H 3.861462 3.397853 2.149639 1.080174 2.142004 40 H 3.385033 3.861580 3.385004 2.137675 1.079782 41 H 8.276346 9.078838 8.705234 7.426109 6.430868 42 H 11.885861 12.892415 12.735251 11.534075 10.404653 43 H 10.982423 12.141898 12.256365 11.223099 9.962405 44 H 6.691387 7.865116 8.208616 7.460196 6.213403 45 H 5.295380 6.344733 6.572609 5.816149 4.653469 46 H 6.365041 7.339777 7.209591 6.052887 4.831954 47 H 6.749091 7.892600 8.035172 7.067225 5.765337 48 H 7.780173 8.867672 8.850357 7.731396 6.461003 26 27 28 29 30 26 C 0.000000 27 C 1.390747 0.000000 28 C 2.397687 1.382264 0.000000 29 C 2.816691 2.425031 1.381904 0.000000 30 C 2.437293 2.783594 2.376632 1.388154 0.000000 31 C 1.390054 2.373623 2.711040 2.385979 1.380225 32 H 5.139205 5.144839 5.717111 6.256235 6.245256 33 H 3.379897 4.296780 4.724049 4.431051 3.534664 34 H 3.181255 3.587706 4.969175 5.852318 5.614188 35 H 2.706422 3.933676 4.872201 4.946474 4.037311 36 H 7.235559 8.254770 9.526986 9.938157 9.115094 37 H 8.308320 9.136537 10.496060 11.118051 10.454840 38 H 10.023557 10.634716 12.016967 12.818589 12.323896 39 H 8.119496 8.189064 9.485083 10.600824 10.553766 40 H 5.866160 6.114940 7.461294 8.460826 8.288375 41 H 2.141423 1.078122 2.141843 3.396371 3.861619 42 H 3.895978 3.396103 2.140207 1.079531 2.158500 43 H 3.400548 3.862902 3.371015 2.159421 1.079878 44 H 2.899882 4.198802 5.177934 5.239292 4.265225 45 H 3.442928 4.430913 5.666514 6.123400 5.451098 46 H 3.356703 3.604562 4.709981 5.480955 5.323242 47 H 3.997503 4.609021 5.521666 5.915313 5.454293 48 H 2.666081 3.038081 3.794561 4.215929 3.953856 31 32 33 34 35 31 C 0.000000 32 H 5.708504 0.000000 33 H 2.908217 4.150294 0.000000 34 H 4.416837 5.396407 5.244369 0.000000 35 H 2.803460 7.000338 4.383540 3.491303 0.000000 36 H 7.765906 9.357633 8.022084 5.255626 5.201601 37 H 9.080541 9.378894 9.020047 5.684732 6.821801 38 H 10.973042 10.330640 10.816857 7.050424 8.934039 39 H 9.395989 8.425858 9.794143 4.981140 8.043973 40 H 7.087413 7.242612 7.765381 2.718585 5.590416 41 H 3.358547 5.077285 4.999034 3.148422 4.409354 42 H 3.376726 6.938555 5.205114 6.901211 5.944034 43 H 2.129093 6.918760 3.758872 6.532467 4.530322 44 H 2.972674 5.148589 2.541730 3.534604 2.447952 45 H 4.130459 4.678268 3.709035 2.395449 3.257949 46 H 4.353654 7.442834 6.378394 2.550360 3.054443 47 H 4.507945 8.583715 6.680502 3.836521 2.513011 48 H 3.205137 7.601248 5.760895 3.653927 2.477452 36 37 38 39 40 36 H 0.000000 37 H 2.276969 0.000000 38 H 4.693025 2.452171 0.000000 39 H 6.296876 4.942063 4.288573 0.000000 40 H 4.759581 4.283498 4.941692 2.468152 0.000000 41 H 8.172709 8.827335 10.126151 7.363514 5.438882 42 H 10.993298 12.196239 13.889112 11.582079 9.481204 43 H 9.613165 11.081311 13.051496 11.503707 9.200807 44 H 5.523491 6.687040 8.664887 8.007772 5.806018 45 H 4.835089 5.471638 7.186936 6.348287 4.311329 46 H 5.797513 6.807295 8.362765 6.275116 3.952245 47 H 5.420999 6.942868 8.821262 7.476963 5.103702 48 H 6.713447 8.072483 9.858183 7.984121 5.614969 41 42 43 44 45 41 H 0.000000 42 H 4.276466 0.000000 43 H 4.941002 2.517984 0.000000 44 H 4.657641 6.248991 4.717193 0.000000 45 H 4.474295 7.180159 6.118201 1.768530 0.000000 46 H 3.362856 6.432559 6.188623 4.648179 4.329507 47 H 4.716053 6.819029 6.083511 4.765997 4.907235 48 H 3.314510 5.104881 4.710633 4.427762 4.778427 46 47 48 46 H 0.000000 47 H 1.769859 0.000000 48 H 1.768340 1.767361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390328 0.0703002 0.0657435 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6153642466 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5755115219 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.024877 0.001724 0.001966 Rot= 1.000000 0.000090 -0.000257 0.000587 Ang= 0.07 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1365 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 1364 9. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55697385 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 -0.000054439 0.000055233 0.000294279 2 9 -0.000020828 -0.000121160 0.000024155 3 9 -0.000125654 0.000079977 0.000096975 4 8 -0.000158064 -0.000237514 0.000117059 5 7 -0.000790511 -0.000473305 0.000029729 6 7 -0.000134089 0.000792399 -0.000385481 7 7 -0.000033896 -0.000467697 0.000267335 8 7 0.000204246 -0.000070715 -0.000194079 9 7 0.000251816 -0.000068870 0.000102841 10 6 0.001394511 -0.000002719 0.000193407 11 6 -0.000299477 0.000207519 -0.000169324 12 6 -0.000177154 0.000378618 0.000028570 13 6 0.000494168 -0.000283453 0.000195377 14 6 -0.000480239 -0.000115224 -0.000024931 15 6 -0.000015637 0.000033675 -0.000088943 16 6 0.000343219 -0.000157320 0.000116883 17 6 -0.000075345 -0.000021612 0.000127956 18 6 -0.000242441 0.000209088 -0.000093808 19 6 -0.000549264 0.000138567 -0.000225031 20 6 -0.000188640 0.000130676 -0.000053902 21 6 -0.000115864 -0.000011210 0.000384520 22 6 -0.000393072 0.000188005 0.000220409 23 6 0.000342463 -0.000088510 -0.000076967 24 6 0.000079184 0.000026237 -0.000339654 25 6 0.000449865 -0.000201083 -0.000102569 26 6 -0.000038040 0.000311305 0.000069828 27 6 0.000010099 0.000028678 -0.000067410 28 6 0.000355120 -0.000250644 -0.000362670 29 6 -0.000236572 0.000223459 0.000176670 30 6 0.000019051 0.000092952 -0.000108790 31 6 0.000073648 -0.000295992 -0.000145855 32 1 0.000119533 0.000024162 0.000013624 33 1 -0.000007579 -0.000120594 0.000142722 34 1 0.000029334 0.000298971 -0.000114656 35 1 0.000013869 -0.000138665 0.000020131 36 1 -0.000060031 -0.000020090 0.000049273 37 1 0.000042442 -0.000085801 0.000071116 38 1 -0.000120256 0.000046953 0.000024348 39 1 0.000042411 -0.000007169 -0.000130539 40 1 0.000062420 -0.000050021 0.000029539 41 1 -0.000052177 0.000001411 -0.000010025 42 1 0.000010506 -0.000006567 -0.000055038 43 1 0.000009805 -0.000014503 -0.000009901 44 1 -0.000011666 -0.000179415 0.000132183 45 1 -0.000056765 0.000076002 -0.000077993 46 1 -0.000006648 0.000002123 0.000023016 47 1 0.000103098 0.000147588 -0.000001333 48 1 -0.000006461 -0.000003745 -0.000113046 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394511 RMS 0.000234948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000938698 RMS 0.000168587 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.69D-05 DEPred=-3.86D-05 R= 6.97D-01 TightC=F SS= 1.41D+00 RLast= 8.29D-02 DXNew= 2.1213D-01 2.4883D-01 Trust test= 6.97D-01 RLast= 8.29D-02 DXMaxT set to 2.12D-01 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00291 0.00322 0.00387 0.00781 0.01032 Eigenvalues --- 0.01127 0.01245 0.01393 0.01649 0.01731 Eigenvalues --- 0.01748 0.01806 0.01846 0.01975 0.02005 Eigenvalues --- 0.02118 0.02124 0.02160 0.02185 0.02193 Eigenvalues --- 0.02226 0.02227 0.02230 0.02256 0.02260 Eigenvalues --- 0.02263 0.02267 0.02282 0.02297 0.02301 Eigenvalues --- 0.02312 0.02317 0.02333 0.02398 0.02499 Eigenvalues --- 0.02549 0.02585 0.03543 0.04525 0.04980 Eigenvalues --- 0.05235 0.05475 0.05521 0.05633 0.05696 Eigenvalues --- 0.05949 0.07081 0.08130 0.09616 0.12841 Eigenvalues --- 0.15778 0.15837 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16009 0.16061 0.16168 0.17509 Eigenvalues --- 0.18857 0.19297 0.21251 0.21984 0.22241 Eigenvalues --- 0.22440 0.22915 0.23473 0.23530 0.23736 Eigenvalues --- 0.23860 0.24508 0.24590 0.24949 0.24996 Eigenvalues --- 0.24998 0.25000 0.25109 0.25952 0.26032 Eigenvalues --- 0.26646 0.29410 0.29546 0.30169 0.30783 Eigenvalues --- 0.31161 0.33438 0.34695 0.34882 0.34976 Eigenvalues --- 0.35045 0.35103 0.35279 0.35714 0.35837 Eigenvalues --- 0.35950 0.35993 0.36002 0.36014 0.36063 Eigenvalues --- 0.36218 0.36294 0.36407 0.36473 0.38100 Eigenvalues --- 0.38642 0.39542 0.41512 0.42174 0.42915 Eigenvalues --- 0.43627 0.44120 0.44857 0.46081 0.47034 Eigenvalues --- 0.47294 0.47423 0.47742 0.47842 0.48045 Eigenvalues --- 0.48399 0.48866 0.49843 0.51232 0.52791 Eigenvalues --- 0.53137 0.53807 0.54915 0.56498 0.60544 Eigenvalues --- 0.64339 0.68138 1.28664 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-2.38741444D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.59007 0.21209 0.23385 -0.03583 -0.00905 RFO-DIIS coefs: -0.04261 0.05148 Iteration 1 RMS(Cart)= 0.00968473 RMS(Int)= 0.00002392 Iteration 2 RMS(Cart)= 0.00004096 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27109 0.00032 0.00073 0.00032 0.00105 3.27214 R2 3.23623 -0.00018 -0.00001 -0.00025 -0.00026 3.23598 R3 2.56314 -0.00002 0.00003 -0.00014 -0.00011 2.56303 R4 2.53929 -0.00018 -0.00033 0.00005 -0.00028 2.53901 R5 2.65471 -0.00014 -0.00032 0.00001 -0.00031 2.65440 R6 1.83771 -0.00025 -0.00040 -0.00004 -0.00044 1.83727 R7 2.54790 0.00055 -0.00008 0.00056 0.00048 2.54838 R8 2.53776 -0.00008 0.00031 -0.00033 -0.00002 2.53774 R9 2.72491 0.00012 -0.00018 0.00019 0.00001 2.72492 R10 2.49248 -0.00005 -0.00017 0.00002 -0.00015 2.49233 R11 2.56203 0.00011 0.00027 0.00008 0.00035 2.56237 R12 2.49062 0.00055 -0.00039 0.00064 0.00026 2.49088 R13 2.45938 -0.00013 -0.00018 -0.00005 -0.00023 2.45915 R14 2.60033 0.00013 0.00007 0.00012 0.00020 2.60053 R15 2.19044 0.00026 0.00005 0.00010 0.00015 2.19059 R16 2.03576 0.00012 -0.00006 0.00019 0.00013 2.03589 R17 2.03584 -0.00008 -0.00003 -0.00002 -0.00005 2.03578 R18 2.92422 0.00030 0.00033 -0.00001 0.00032 2.92454 R19 2.05331 -0.00008 -0.00002 -0.00014 -0.00015 2.05316 R20 2.05511 -0.00011 -0.00011 -0.00010 -0.00021 2.05490 R21 2.94704 0.00032 0.00043 0.00044 0.00087 2.94792 R22 2.86543 0.00039 0.00013 0.00058 0.00071 2.86614 R23 2.88972 -0.00003 -0.00002 -0.00004 -0.00007 2.88965 R24 2.83331 0.00019 0.00001 0.00026 0.00028 2.83358 R25 2.05974 -0.00010 -0.00007 -0.00016 -0.00023 2.05952 R26 2.05664 0.00000 -0.00004 0.00002 -0.00001 2.05663 R27 2.05723 -0.00017 -0.00006 -0.00020 -0.00026 2.05697 R28 2.05672 0.00011 0.00006 0.00011 0.00016 2.05688 R29 2.58381 -0.00002 -0.00008 -0.00002 -0.00010 2.58371 R30 2.03345 0.00007 0.00003 0.00010 0.00013 2.03357 R31 2.77057 -0.00012 -0.00004 -0.00016 -0.00020 2.77037 R32 2.69790 -0.00030 -0.00013 -0.00031 -0.00044 2.69745 R33 2.64239 0.00032 0.00006 0.00029 0.00035 2.64274 R34 2.64103 0.00046 0.00014 0.00043 0.00057 2.64160 R35 2.61050 -0.00028 -0.00002 -0.00022 -0.00025 2.61025 R36 2.04239 -0.00004 0.00001 -0.00006 -0.00005 2.04234 R37 2.64195 0.00048 0.00015 0.00044 0.00059 2.64254 R38 2.04114 0.00005 0.00001 0.00004 0.00006 2.04120 R39 2.64018 0.00028 0.00011 0.00027 0.00038 2.64056 R40 2.61282 -0.00030 -0.00008 -0.00025 -0.00034 2.61248 R41 2.04123 0.00009 0.00003 0.00009 0.00012 2.04135 R42 2.04049 -0.00002 0.00001 -0.00001 -0.00001 2.04048 R43 2.62813 0.00021 0.00011 0.00024 0.00035 2.62848 R44 2.62682 -0.00014 -0.00015 -0.00005 -0.00020 2.62662 R45 2.61210 0.00024 0.00005 0.00018 0.00023 2.61233 R46 2.03736 -0.00004 0.00004 -0.00006 -0.00002 2.03733 R47 2.61142 0.00020 0.00021 0.00014 0.00035 2.61177 R48 2.62323 -0.00013 -0.00017 -0.00010 -0.00027 2.62296 R49 2.04002 0.00005 0.00004 0.00006 0.00010 2.04012 R50 2.60825 0.00005 0.00006 0.00008 0.00013 2.60838 R51 2.04067 -0.00001 -0.00001 -0.00002 -0.00003 2.04064 A1 1.56170 0.00010 -0.00010 0.00023 0.00013 1.56183 A2 1.85664 -0.00019 0.00020 -0.00063 -0.00043 1.85621 A3 1.91697 -0.00050 0.00011 -0.00102 -0.00091 1.91606 A4 2.12696 0.00004 -0.00107 0.00071 -0.00035 2.12661 A5 2.23655 0.00046 0.00096 0.00032 0.00128 2.23783 A6 1.78205 0.00092 -0.00027 0.00203 0.00176 1.78381 A7 1.78342 0.00066 -0.00022 0.00151 0.00129 1.78471 A8 1.95899 -0.00022 -0.00021 -0.00034 -0.00055 1.95845 A9 2.01453 -0.00094 0.00033 -0.00226 -0.00193 2.01260 A10 2.11968 0.00048 -0.00011 0.00119 0.00108 2.12076 A11 2.14895 0.00046 -0.00022 0.00107 0.00085 2.14980 A12 1.92777 -0.00014 0.00006 -0.00026 -0.00021 1.92756 A13 2.13942 -0.00009 -0.00035 -0.00040 -0.00076 2.13866 A14 2.21595 0.00023 0.00029 0.00066 0.00095 2.21691 A15 1.97251 -0.00002 0.00011 -0.00053 -0.00042 1.97209 A16 1.87649 0.00021 0.00131 0.00075 0.00207 1.87855 A17 1.88566 -0.00011 -0.00126 0.00004 -0.00122 1.88444 A18 1.93195 -0.00001 0.00027 -0.00004 0.00022 1.93217 A19 1.89548 -0.00001 -0.00017 0.00019 0.00002 1.89549 A20 1.90015 -0.00007 -0.00031 -0.00041 -0.00073 1.89943 A21 1.91358 -0.00011 0.00031 -0.00007 0.00023 1.91381 A22 1.92876 0.00004 -0.00016 0.00001 -0.00015 1.92861 A23 1.86640 0.00012 -0.00047 0.00077 0.00030 1.86670 A24 1.90093 0.00003 0.00027 -0.00036 -0.00008 1.90085 A25 1.94032 0.00008 0.00030 -0.00054 -0.00024 1.94009 A26 1.91392 -0.00016 -0.00027 0.00020 -0.00007 1.91385 A27 1.94272 -0.00015 -0.00034 -0.00028 -0.00062 1.94210 A28 1.91771 -0.00005 -0.00003 -0.00008 -0.00011 1.91760 A29 1.87809 0.00009 0.00026 0.00034 0.00060 1.87870 A30 1.91415 0.00021 0.00053 0.00048 0.00101 1.91516 A31 1.91263 -0.00006 -0.00011 -0.00032 -0.00043 1.91220 A32 1.89771 -0.00006 -0.00032 -0.00015 -0.00046 1.89724 A33 1.91767 -0.00001 -0.00002 0.00002 0.00000 1.91767 A34 1.92757 -0.00010 -0.00003 -0.00039 -0.00042 1.92714 A35 1.92835 0.00007 -0.00008 0.00027 0.00019 1.92854 A36 1.89855 0.00004 0.00017 0.00005 0.00022 1.89876 A37 1.89650 -0.00001 0.00004 0.00014 0.00018 1.89669 A38 1.89456 0.00000 -0.00008 -0.00008 -0.00016 1.89440 A39 1.98571 -0.00001 0.00004 -0.00005 -0.00001 1.98571 A40 2.15140 -0.00008 -0.00111 -0.00004 -0.00115 2.15025 A41 2.14601 0.00009 0.00107 0.00010 0.00117 2.14718 A42 1.92973 -0.00020 -0.00008 -0.00038 -0.00045 1.92927 A43 2.10633 0.00008 0.00046 0.00011 0.00058 2.10690 A44 2.24697 0.00012 -0.00039 0.00026 -0.00013 2.24684 A45 1.98858 0.00032 0.00034 0.00054 0.00088 1.98946 A46 2.08608 -0.00018 0.00000 -0.00030 -0.00030 2.08578 A47 2.20849 -0.00014 -0.00034 -0.00024 -0.00059 2.20790 A48 2.11569 -0.00007 -0.00011 -0.00018 -0.00029 2.11540 A49 2.09202 -0.00010 -0.00009 -0.00017 -0.00025 2.09177 A50 2.07547 0.00017 0.00020 0.00035 0.00054 2.07601 A51 2.10851 -0.00011 -0.00011 -0.00021 -0.00032 2.10819 A52 2.09700 0.00016 -0.00010 0.00036 0.00026 2.09726 A53 2.07756 -0.00005 0.00021 -0.00015 0.00006 2.07762 A54 2.09044 -0.00012 -0.00008 -0.00024 -0.00032 2.09012 A55 2.10089 -0.00007 0.00001 -0.00027 -0.00026 2.10063 A56 2.09183 0.00018 0.00008 0.00051 0.00058 2.09241 A57 2.09425 -0.00017 -0.00014 -0.00028 -0.00042 2.09383 A58 2.09562 -0.00008 -0.00004 -0.00023 -0.00028 2.09534 A59 2.09331 0.00025 0.00018 0.00052 0.00070 2.09401 A60 2.09076 -0.00017 -0.00011 -0.00036 -0.00047 2.09029 A61 2.09175 0.00019 0.00008 0.00050 0.00058 2.09234 A62 2.10067 -0.00003 0.00003 -0.00014 -0.00012 2.10056 A63 2.10786 -0.00004 -0.00007 -0.00006 -0.00013 2.10773 A64 2.08127 0.00010 -0.00010 0.00031 0.00020 2.08147 A65 2.09403 -0.00007 0.00017 -0.00025 -0.00007 2.09396 A66 2.10239 0.00039 0.00010 0.00062 0.00072 2.10310 A67 2.13517 -0.00023 0.00005 -0.00030 -0.00025 2.13492 A68 2.04562 -0.00016 -0.00015 -0.00032 -0.00047 2.04515 A69 2.08891 0.00006 0.00015 0.00016 0.00031 2.08921 A70 2.09046 -0.00004 -0.00007 -0.00004 -0.00011 2.09035 A71 2.10381 -0.00001 -0.00008 -0.00011 -0.00019 2.10362 A72 2.06848 0.00007 0.00014 0.00004 0.00019 2.06867 A73 2.07425 0.00005 0.00007 0.00004 0.00011 2.07436 A74 2.14045 -0.00012 -0.00021 -0.00009 -0.00030 2.14015 A75 2.06261 0.00004 0.00012 0.00001 0.00014 2.06275 A76 2.09968 -0.00004 -0.00022 0.00002 -0.00020 2.09947 A77 2.12088 -0.00000 0.00010 -0.00003 0.00007 2.12095 A78 2.07788 -0.00003 -0.00008 -0.00005 -0.00013 2.07775 A79 2.12195 0.00000 0.00012 -0.00005 0.00007 2.12201 A80 2.08335 0.00003 -0.00004 0.00010 0.00006 2.08342 A81 2.07446 -0.00021 -0.00001 -0.00027 -0.00028 2.07418 A82 2.05768 -0.00000 -0.00017 -0.00003 -0.00020 2.05748 A83 2.15088 0.00021 0.00017 0.00029 0.00046 2.15134 A84 3.13891 0.00019 0.00038 0.00306 0.00344 3.14235 A85 3.14403 -0.00014 -0.00097 -0.00133 -0.00230 3.14172 D1 0.00151 -0.00004 -0.00114 0.00033 -0.00081 0.00070 D2 3.13119 -0.00001 -0.00053 0.00075 0.00022 3.13141 D3 0.00455 0.00005 0.00113 -0.00025 0.00088 0.00543 D4 -3.11926 0.00003 0.00137 0.00000 0.00137 -3.11789 D5 1.24453 -0.00014 -0.00796 -0.00094 -0.00890 1.23563 D6 -0.85100 -0.00014 -0.00840 -0.00046 -0.00886 -0.85986 D7 -2.93320 -0.00003 -0.00771 -0.00117 -0.00888 -2.94208 D8 0.00719 -0.00004 -0.00018 -0.00033 -0.00051 0.00669 D9 3.07588 0.00001 -0.00014 -0.00006 -0.00020 3.07569 D10 -0.00889 0.00003 0.00009 0.00029 0.00038 -0.00851 D11 -3.14054 0.00006 0.00084 0.00059 0.00143 -3.13910 D12 -3.07174 0.00000 0.00015 -0.00001 0.00014 -3.07160 D13 0.07979 0.00003 0.00090 0.00029 0.00120 0.08099 D14 -1.35618 0.00009 -0.00475 -0.00042 -0.00517 -1.36135 D15 2.78975 -0.00003 -0.00609 -0.00055 -0.00664 2.78311 D16 0.74155 -0.00000 -0.00575 -0.00049 -0.00624 0.73531 D17 1.69818 0.00010 -0.00476 -0.00016 -0.00492 1.69326 D18 -0.43907 -0.00001 -0.00610 -0.00029 -0.00639 -0.44546 D19 -2.48728 0.00001 -0.00576 -0.00023 -0.00599 -2.49327 D20 -0.00346 0.00004 0.00022 0.00028 0.00050 -0.00296 D21 3.13049 0.00000 0.00017 -0.00016 0.00001 3.13050 D22 -0.00160 -0.00003 -0.00017 -0.00013 -0.00030 -0.00190 D23 -3.13541 0.00002 -0.00012 0.00033 0.00021 -3.13520 D24 0.00619 0.00000 0.00004 -0.00009 -0.00005 0.00613 D25 3.13729 -0.00003 -0.00076 -0.00042 -0.00118 3.13611 D26 -0.00717 0.00003 0.00081 -0.00031 0.00051 -0.00666 D27 -3.13688 0.00000 0.00022 -0.00073 -0.00051 -3.13739 D28 0.01089 0.00001 0.00009 0.00011 0.00020 0.01109 D29 -3.13921 -0.00002 -0.00061 -0.00010 -0.00071 -3.13992 D30 1.25408 -0.00015 -0.00905 0.00021 -0.00885 1.24523 D31 -2.91668 -0.00015 -0.00889 -0.00005 -0.00894 -2.92561 D32 -0.80592 -0.00028 -0.00885 -0.00037 -0.00922 -0.81514 D33 -2.92313 0.00010 -0.00709 0.00078 -0.00632 -2.92945 D34 -0.81070 0.00010 -0.00693 0.00052 -0.00640 -0.81711 D35 1.30005 -0.00003 -0.00689 0.00020 -0.00669 1.29336 D36 -0.83803 0.00001 -0.00742 0.00036 -0.00706 -0.84508 D37 1.27441 0.00001 -0.00726 0.00011 -0.00715 1.26726 D38 -2.89802 -0.00012 -0.00722 -0.00021 -0.00743 -2.90546 D39 -0.97827 -0.00015 -0.00087 -0.00065 -0.00153 -0.97979 D40 1.14557 -0.00001 -0.00046 -0.00029 -0.00074 1.14482 D41 -3.07416 -0.00005 -0.00070 -0.00031 -0.00101 -3.07517 D42 -3.08138 -0.00006 -0.00133 -0.00034 -0.00167 -3.08305 D43 -0.95754 0.00008 -0.00091 0.00002 -0.00089 -0.95843 D44 1.10592 0.00004 -0.00116 0.00000 -0.00116 1.10476 D45 1.07495 -0.00008 -0.00170 0.00042 -0.00128 1.07366 D46 -3.08440 0.00006 -0.00129 0.00078 -0.00050 -3.08491 D47 -1.02094 0.00002 -0.00153 0.00076 -0.00077 -1.02171 D48 0.08787 -0.00006 -0.00362 0.00014 -0.00348 0.08440 D49 -3.05822 -0.00014 -0.00462 -0.00061 -0.00523 -3.06344 D50 2.17619 -0.00007 -0.00336 0.00022 -0.00314 2.17305 D51 -0.96990 -0.00015 -0.00436 -0.00053 -0.00489 -0.97479 D52 -2.00389 -0.00009 -0.00300 -0.00044 -0.00344 -2.00732 D53 1.13321 -0.00017 -0.00400 -0.00119 -0.00519 1.12802 D54 1.01559 0.00002 0.00073 0.00069 0.00142 1.01701 D55 3.11003 0.00001 0.00091 0.00052 0.00142 3.11145 D56 -1.07681 -0.00001 0.00074 0.00033 0.00107 -1.07573 D57 -1.11031 0.00004 0.00064 0.00065 0.00129 -1.10902 D58 0.98413 0.00002 0.00081 0.00048 0.00129 0.98542 D59 3.08048 0.00001 0.00065 0.00029 0.00094 3.08142 D60 3.09094 0.00001 0.00077 0.00073 0.00151 3.09245 D61 -1.09781 -0.00000 0.00095 0.00056 0.00151 -1.09630 D62 0.99854 -0.00002 0.00078 0.00037 0.00116 0.99970 D63 2.30272 -0.00000 0.00278 -0.00039 0.00239 2.30511 D64 -0.85187 0.00003 0.00344 0.00007 0.00351 -0.84836 D65 -1.83966 -0.00008 0.00268 -0.00048 0.00220 -1.83746 D66 1.28894 -0.00004 0.00334 -0.00002 0.00332 1.29226 D67 0.25143 -0.00005 0.00266 -0.00067 0.00200 0.25342 D68 -2.90316 -0.00002 0.00332 -0.00021 0.00311 -2.90005 D69 -0.00956 -0.00004 -0.00094 0.00013 -0.00081 -0.01037 D70 3.14124 -0.00001 -0.00018 0.00036 0.00018 3.14142 D71 3.11243 -0.00002 -0.00119 -0.00015 -0.00135 3.11109 D72 -0.01995 0.00001 -0.00043 0.00008 -0.00035 -0.02031 D73 2.91962 0.00008 -0.00616 0.00161 -0.00455 2.91507 D74 -0.22086 0.00007 -0.00641 0.00147 -0.00494 -0.22580 D75 -0.23164 0.00005 -0.00696 0.00137 -0.00559 -0.23723 D76 2.91106 0.00004 -0.00720 0.00123 -0.00597 2.90509 D77 3.13583 -0.00001 -0.00076 -0.00006 -0.00081 3.13502 D78 -0.02205 0.00002 -0.00107 0.00035 -0.00072 -0.02276 D79 -0.00686 0.00000 -0.00051 0.00008 -0.00043 -0.00729 D80 3.11844 0.00003 -0.00082 0.00049 -0.00033 3.11811 D81 -3.13874 0.00000 0.00069 -0.00004 0.00065 -3.13809 D82 -0.00410 0.00000 0.00054 -0.00004 0.00051 -0.00360 D83 0.00394 -0.00001 0.00045 -0.00018 0.00027 0.00422 D84 3.13858 -0.00001 0.00030 -0.00017 0.00013 3.13871 D85 0.00518 -0.00000 0.00019 0.00005 0.00024 0.00542 D86 3.13826 0.00001 0.00008 0.00022 0.00030 3.13856 D87 -3.12030 -0.00003 0.00050 -0.00036 0.00014 -3.12016 D88 0.01278 -0.00001 0.00039 -0.00018 0.00021 0.01298 D89 3.13801 0.00001 0.00023 0.00011 0.00034 3.13835 D90 -0.00053 -0.00000 0.00021 -0.00010 0.00011 -0.00042 D91 0.00488 0.00000 0.00034 -0.00006 0.00028 0.00516 D92 -3.13365 -0.00001 0.00031 -0.00026 0.00005 -3.13360 D93 -3.14088 -0.00002 -0.00029 -0.00020 -0.00049 -3.14137 D94 0.00317 -0.00001 -0.00016 -0.00004 -0.00020 0.00297 D95 -0.00234 -0.00000 -0.00027 0.00000 -0.00026 -0.00261 D96 -3.14148 0.00001 -0.00014 0.00017 0.00003 -3.14145 D97 0.00060 0.00001 -0.00007 0.00014 0.00007 0.00067 D98 -3.13398 0.00001 0.00008 0.00013 0.00021 -3.13377 D99 3.13972 -0.00000 -0.00020 -0.00003 -0.00022 3.13950 D100 0.00514 -0.00000 -0.00005 -0.00003 -0.00008 0.00506 D101 3.13428 -0.00001 -0.00048 -0.00029 -0.00077 3.13351 D102 -0.01046 -0.00002 -0.00053 0.00012 -0.00040 -0.01086 D103 -0.00304 0.00006 0.00047 0.00042 0.00089 -0.00215 D104 3.13541 0.00006 0.00043 0.00084 0.00126 3.13667 D105 0.02743 -0.00003 0.00106 0.00043 0.00149 0.02891 D106 -3.13385 -0.00000 0.00042 -0.00005 0.00037 -3.13348 D107 -3.11852 -0.00011 0.00009 -0.00030 -0.00021 -3.11873 D108 0.00339 -0.00008 -0.00055 -0.00078 -0.00132 0.00206 D109 -3.14105 -0.00002 -0.00013 -0.00022 -0.00035 -3.14139 D110 -0.00141 -0.00000 -0.00018 0.00026 0.00008 -0.00133 D111 0.00372 -0.00002 -0.00008 -0.00064 -0.00072 0.00300 D112 -3.13983 0.00000 -0.00013 -0.00016 -0.00029 -3.14012 D113 -3.13796 -0.00002 -0.00014 -0.00012 -0.00026 -3.13822 D114 -0.00230 0.00002 0.00003 0.00041 0.00044 -0.00186 D115 0.00559 -0.00005 -0.00009 -0.00060 -0.00069 0.00490 D116 3.14125 -0.00000 0.00008 -0.00007 0.00001 3.14126 D117 -0.00517 0.00003 0.00003 0.00025 0.00028 -0.00488 D118 3.13278 0.00005 0.00010 0.00048 0.00058 3.13336 D119 -3.14075 -0.00002 -0.00013 -0.00029 -0.00042 -3.14117 D120 -0.00280 0.00001 -0.00006 -0.00006 -0.00012 -0.00292 D121 3.12286 0.00006 -0.00034 -0.00004 -0.00037 3.12249 D122 0.00077 0.00003 0.00029 0.00044 0.00073 0.00151 D123 -0.01517 0.00003 -0.00040 -0.00026 -0.00066 -0.01583 D124 -3.13726 0.00001 0.00023 0.00022 0.00044 -3.13682 Item Value Threshold Converged? Maximum Force 0.000939 0.000002 NO RMS Force 0.000169 0.000001 NO Maximum Displacement 0.060716 0.000006 NO RMS Displacement 0.009690 0.000004 NO Predicted change in Energy=-1.187369D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904820 8.088576 6.699544 2 9 0 -1.704582 11.027748 3.032334 3 9 0 2.321736 9.180026 -0.073998 4 8 0 1.180500 8.321527 4.490124 5 7 0 1.076532 11.288974 4.985446 6 7 0 2.358043 11.078963 5.349031 7 7 0 2.160235 13.023520 4.214611 8 7 0 -0.477117 7.327598 6.511115 9 7 0 3.573683 4.010130 12.029959 10 6 0 2.963518 12.146255 4.865564 11 6 0 0.979810 12.444466 4.308024 12 6 0 0.043955 10.315357 5.240624 13 6 0 0.064114 9.136069 4.238656 14 6 0 -1.255096 8.318100 4.393949 15 6 0 -1.255984 7.088771 3.484547 16 6 0 -1.425463 7.891904 5.821441 17 6 0 -2.172173 7.362202 8.066272 18 6 0 -0.875834 7.024418 7.792858 19 6 0 2.818437 4.521785 11.314713 20 6 0 0.070879 6.384424 8.711193 21 6 0 -0.192361 6.302724 10.082240 22 6 0 0.702109 5.690949 10.938747 23 6 0 1.889023 5.151490 10.433113 24 6 0 2.165869 5.232269 9.065875 25 6 0 1.261640 5.843680 8.217491 26 6 0 0.191472 9.632619 2.811214 27 6 0 1.222129 9.178351 1.995077 28 6 0 1.317022 9.634545 0.693587 29 6 0 0.419833 10.536076 0.152789 30 6 0 -0.610343 10.999720 0.959230 31 6 0 -0.702374 10.542109 2.258205 32 1 0 4.022100 12.299753 4.994085 33 1 0 0.044047 12.813351 3.922242 34 1 0 1.002073 7.863976 5.329211 35 1 0 -2.083392 8.972707 4.123421 36 1 0 -2.730369 7.210866 8.973770 37 1 0 -1.096654 6.733408 10.488206 38 1 0 0.493035 5.634240 11.996955 39 1 0 3.083164 4.814901 8.676924 40 1 0 1.468770 5.901576 7.159349 41 1 0 1.941879 8.475599 2.382914 42 1 0 0.529826 10.867553 -0.868741 43 1 0 -1.337328 11.710468 0.595325 44 1 0 -0.911216 10.832022 5.206636 45 1 0 0.194480 9.921547 6.242975 46 1 0 -0.401760 6.455828 3.717197 47 1 0 -2.168393 6.512323 3.626176 48 1 0 -1.194015 7.387547 2.439738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850540 0.000000 3 F 8.624907 5.410601 0.000000 4 O 4.650338 4.215742 4.782327 0.000000 5 N 5.388121 3.408442 5.621047 3.010298 0.000000 6 N 6.201938 4.677033 5.746001 3.118939 1.348544 7 N 7.495555 4.507515 5.761136 4.810876 2.185692 8 N 2.551144 5.224911 7.391128 2.796425 4.520397 9 N 9.328346 12.572363 13.221232 9.009138 10.432761 10 C 7.366522 5.138380 5.797385 4.236585 2.076059 11 C 6.307417 3.292482 5.626673 4.131836 1.342914 12 C 3.972692 2.905414 5.892577 2.414611 1.441964 13 C 3.995971 2.856912 4.868035 1.404647 2.493528 14 C 2.844300 3.065653 5.787848 2.437497 3.822624 15 C 3.748930 3.990147 5.462295 2.909868 5.033392 16 C 1.731543 4.206013 7.103307 2.957706 4.301041 17 C 1.712406 6.244630 9.474371 4.994954 5.955259 18 C 2.538611 6.275035 8.761194 4.101104 5.466236 19 C 8.171747 11.462245 12.314571 7.980971 9.428081 20 C 3.975632 7.547328 9.490064 4.775044 6.240764 21 C 4.689279 8.620548 10.851208 6.101809 7.242243 22 C 6.060478 9.837934 11.665222 6.980941 8.180457 23 C 6.748847 10.110189 11.261248 6.772758 8.246570 24 C 6.282507 9.218003 9.957226 5.608205 7.383782 25 C 4.970222 7.909417 9.000211 4.476558 6.334951 26 C 5.204825 2.364381 3.614874 2.348591 2.872999 27 C 6.352270 3.614112 2.343119 2.638397 3.663091 28 C 7.502366 4.067043 1.343586 4.019496 4.605977 29 C 7.739740 3.612015 2.346815 4.929028 4.934843 30 C 6.833052 2.344334 3.602212 4.779859 4.374886 31 C 5.531373 1.356297 4.054587 3.668469 3.340682 32 H 8.284010 6.185576 6.189458 4.914768 3.114181 33 H 6.223562 2.652926 5.861642 4.668029 2.126065 34 H 4.146333 4.755111 5.715607 0.972243 3.443012 35 H 2.844792 2.357364 6.088223 3.348358 4.011646 36 H 2.443953 7.135929 10.548149 6.052400 6.857856 37 H 4.411338 8.625599 11.368002 6.609428 7.467013 38 H 6.755127 10.690364 12.713168 8.002914 9.026502 39 H 7.105134 9.663507 9.808808 5.783238 7.717979 40 H 4.911484 7.306165 7.987308 3.614419 5.822694 41 H 6.501814 4.497987 2.583974 2.245834 3.929005 42 H 8.763473 4.498513 2.586562 5.968506 5.894743 43 H 7.268881 2.557342 4.498875 5.744027 5.027677 44 H 3.705365 2.322785 6.408288 3.345332 2.051553 45 H 3.629587 3.890801 6.706655 2.569978 2.056515 46 H 4.222034 4.803003 5.404799 2.565502 5.210864 47 H 3.531641 4.577863 6.400718 3.903167 5.932415 48 H 4.643732 3.723293 4.678926 3.273336 5.182388 6 7 8 9 10 6 N 0.000000 7 N 2.259942 0.000000 8 N 4.843687 6.683792 0.000000 9 N 9.802090 12.013272 7.607379 0.000000 10 C 1.318883 1.355950 6.145344 10.858056 0.000000 11 C 2.201777 1.318117 5.758349 11.725804 2.082038 12 C 2.439231 3.586849 3.288216 9.915137 3.466512 13 C 3.204666 4.416625 2.954245 9.964774 4.226201 14 C 4.646431 5.817012 2.463480 10.009214 5.716109 15 C 5.697292 6.886566 3.134292 10.287263 6.729752 16 C 4.969451 6.463174 1.301326 8.865964 6.186790 17 C 6.459147 8.102813 2.300637 7.743518 7.714080 18 C 5.733201 7.616482 1.376139 6.843768 7.038671 19 C 8.876819 11.096134 6.465897 1.159208 9.987248 20 C 6.210792 8.286269 2.455651 5.377836 7.506991 21 C 7.191682 9.226748 3.726177 4.820029 8.445125 22 C 7.938371 10.055185 4.865503 3.501690 9.147049 23 C 7.823222 10.035546 5.071108 2.586639 9.004381 24 C 6.930779 9.178147 4.231144 3.501622 8.129087 25 C 6.069460 8.269257 2.852544 4.821033 7.338545 26 C 3.636820 4.164583 4.410147 11.315343 4.268836 27 C 4.018910 4.537808 5.167912 11.529925 4.481137 28 C 4.984299 4.959210 6.510343 12.854567 5.140529 29 C 5.572461 5.070973 7.178241 13.914090 5.592250 30 C 5.299807 4.729627 6.657751 13.744871 5.417239 31 C 4.382645 4.263737 5.335828 12.507541 4.776021 32 H 2.094134 2.144286 6.875074 10.882208 1.077346 33 H 3.224656 2.146602 6.088296 12.477584 3.139775 34 H 3.489297 5.404125 1.967892 8.146492 4.732880 35 H 5.066042 5.867348 3.314752 10.915265 6.007786 36 H 7.347982 8.964070 3.339976 7.702342 8.582294 37 H 7.565044 9.462073 4.068678 5.621859 8.797614 38 H 8.793074 10.860290 5.822637 3.482703 9.968268 39 H 7.130157 9.388582 4.866207 3.482974 8.263748 40 H 5.556383 7.737680 2.498044 5.633033 6.818485 41 H 3.968445 4.907787 4.920517 10.754937 4.547639 42 H 6.484425 5.757334 8.246665 14.921990 6.359261 43 H 6.054114 5.201565 7.412562 14.634346 6.076359 44 H 3.281663 3.901357 3.764451 10.640031 4.105740 45 H 2.611466 4.195318 2.692863 8.936053 3.809746 46 H 5.626081 7.067236 2.927736 9.533498 6.710053 47 H 6.656655 7.840852 3.442086 10.481220 7.720997 48 H 5.891321 6.794509 4.134446 11.229881 6.768679 11 12 13 14 15 11 C 0.000000 12 C 2.505728 0.000000 13 C 3.433482 1.547600 0.000000 14 C 4.693516 2.528523 1.559970 0.000000 15 C 5.861771 3.896731 2.550053 1.529138 0.000000 16 C 5.366712 2.893037 2.504396 1.499468 2.476857 17 C 7.063203 4.649370 4.774750 3.903938 4.680425 18 C 6.705550 4.264996 4.239685 3.656506 4.325529 19 C 10.735135 8.840689 8.885297 8.882717 9.192488 20 C 7.545738 5.243835 5.251208 4.912831 5.438244 21 C 8.510967 6.292719 6.499316 6.127627 6.728947 22 C 9.468559 7.367966 7.560893 7.318945 7.832824 23 C 9.567177 7.551936 7.588047 7.508955 7.869352 24 C 8.721220 6.706180 6.554317 6.561421 6.804918 25 C 7.676831 5.508211 5.301417 5.203478 5.503584 26 C 3.281524 2.527830 1.516697 2.515068 3.003277 27 C 4.009483 3.635169 2.525160 3.554048 3.567339 28 C 4.590591 4.770718 3.792858 4.694837 4.570644 29 C 4.606680 5.106473 4.333689 5.070724 5.078670 30 C 3.978731 4.384837 3.831804 4.405007 4.699958 31 C 3.263505 3.082734 2.546888 3.132590 3.706203 32 H 3.122043 4.452442 5.123008 6.637960 7.569095 33 H 1.077291 2.824554 3.690924 4.702931 5.886635 34 H 4.692996 2.633459 1.920234 2.485107 3.017044 35 H 4.633616 2.752537 2.156792 1.089849 2.154525 36 H 7.932539 5.592058 5.825534 4.937323 5.685093 37 H 8.667326 6.455111 6.795369 6.298914 7.014479 38 H 10.282791 8.231800 8.522792 8.250137 8.811119 39 H 9.040003 7.162399 6.890963 7.031129 7.138590 40 H 7.153919 5.019270 4.578805 4.572359 4.726297 41 H 4.514813 3.892729 2.721397 3.780174 3.655574 42 H 5.430289 6.153482 5.412987 6.114046 6.034851 43 H 4.437569 5.043123 4.676049 5.093572 5.451083 44 H 2.642623 1.086484 2.182776 2.664305 4.134777 45 H 3.275042 1.087406 2.156680 2.844506 4.211579 46 H 6.174270 4.173184 2.769956 2.157367 1.088321 47 H 6.750290 4.686576 3.499038 2.164351 1.088504 48 H 5.812783 4.236698 2.806479 2.165317 1.088455 16 17 18 19 20 16 C 0.000000 17 C 2.424340 0.000000 18 C 2.222860 1.367241 0.000000 19 C 7.716503 6.597464 5.684565 0.000000 20 C 3.586391 2.530466 1.466014 4.218628 0.000000 21 C 4.711734 3.017661 2.495847 3.708859 1.398478 22 C 5.963017 4.393825 3.763597 2.446863 2.416890 23 C 6.305807 5.194468 4.257140 1.427431 2.791197 24 C 5.522470 4.935021 3.752910 2.447020 2.417073 25 C 4.142076 3.757639 2.478559 3.709961 1.397876 26 C 3.834845 6.193323 5.723515 10.263093 6.736101 27 C 4.827604 7.188818 6.531090 10.539802 7.364619 28 C 6.070660 8.467261 7.875343 11.882882 8.740604 29 C 6.521532 8.911520 8.507711 12.904013 9.518627 30 C 5.827868 8.135165 7.910245 12.686852 9.047538 31 C 4.499233 6.782755 6.560230 11.430694 7.715265 32 H 7.056174 8.496280 7.723474 10.094352 8.026216 33 H 5.476044 7.197197 7.024215 11.449713 8.016599 34 H 2.477096 4.221270 3.209509 7.091943 3.807098 35 H 2.117611 4.260009 4.326521 9.775138 5.691023 36 H 3.479047 1.076121 2.206494 6.595485 2.932396 37 H 4.819639 2.723580 2.719991 4.571907 2.154692 38 H 6.849427 5.053657 4.634742 2.666554 3.396649 39 H 6.160312 5.871985 4.619221 2.667195 3.396827 40 H 3.758721 4.026463 2.675683 4.581755 2.143702 41 H 4.848007 7.103918 6.270003 9.807041 6.922483 42 H 7.578667 9.971096 9.579607 13.926345 10.586983 43 H 6.473137 8.684437 8.600961 13.559235 9.809032 44 H 3.047414 4.669816 4.603003 9.541384 5.746960 45 H 2.630847 3.933917 3.455585 7.859078 4.314929 46 H 2.745565 4.782294 4.142348 8.475402 5.016820 47 H 2.697105 4.520704 4.392514 9.377863 5.557706 48 H 3.426932 5.710983 5.374848 10.152712 6.475906 21 22 23 24 25 21 C 0.000000 22 C 1.381285 0.000000 23 C 2.404290 1.398373 0.000000 24 C 2.782107 2.420874 1.397322 0.000000 25 C 2.408761 2.782380 2.404520 1.382465 0.000000 26 C 8.006457 9.047336 9.003085 7.898234 6.687985 27 C 8.698978 9.613617 9.373409 8.152202 7.059747 28 C 10.076015 10.995152 10.737007 9.497146 8.425132 29 C 10.811570 11.827587 11.697749 10.517705 9.368385 30 C 10.269654 11.379646 11.410656 10.329014 9.097880 31 C 8.913362 10.042815 10.129325 9.097559 7.838729 32 H 8.922744 9.488816 9.232047 8.365070 7.726018 33 H 8.966032 10.019630 10.222499 9.403823 8.276956 34 H 5.143488 6.023198 5.847570 4.716244 3.534279 35 H 6.797965 8.060869 8.378185 7.514981 6.143407 36 H 2.914604 4.237120 5.263981 5.281712 4.286874 37 H 1.080760 2.127265 3.379315 3.862707 3.392538 38 H 2.140740 1.080154 2.151147 3.398704 3.862508 39 H 3.862330 3.398930 2.150224 1.080235 2.141825 40 H 3.385789 3.862121 3.384785 2.137466 1.079777 41 H 8.279855 9.082598 8.709661 7.431779 6.436770 42 H 11.886261 12.893552 12.737845 11.538183 10.408384 43 H 10.979810 12.140029 12.256084 11.224512 9.963496 44 H 6.693490 7.867054 8.211323 7.464543 6.218529 45 H 5.290131 6.340814 6.571314 5.817600 4.654733 46 H 6.370327 7.345362 7.214742 6.057901 4.836762 47 H 6.754954 7.898615 8.040453 7.072107 5.769955 48 H 7.783829 8.871690 8.854328 7.735615 6.464998 26 27 28 29 30 26 C 0.000000 27 C 1.390933 0.000000 28 C 2.398169 1.382387 0.000000 29 C 2.817021 2.425102 1.382089 0.000000 30 C 2.437564 2.783580 2.376763 1.388011 0.000000 31 C 1.389946 2.373348 2.711026 2.385825 1.380295 32 H 5.152886 5.155292 5.737165 6.286893 6.279304 33 H 3.372413 4.279611 4.706324 4.419951 3.535099 34 H 3.182056 3.590607 4.972235 5.854440 5.615115 35 H 2.707836 3.936827 4.874896 4.947341 4.036182 36 H 7.237343 8.258050 9.529796 9.939341 9.114975 37 H 8.306677 9.137162 10.496523 11.116693 10.451761 38 H 10.022764 10.636252 12.018632 12.818643 12.322223 39 H 8.122736 8.194524 9.491148 10.605944 10.557309 40 H 5.870132 6.121094 7.467541 8.465858 8.291879 41 H 2.141510 1.078109 2.141828 3.396417 3.861593 42 H 3.896360 3.396195 2.140293 1.079583 2.158455 43 H 3.400713 3.862867 3.371155 2.159316 1.079860 44 H 2.896987 4.195223 5.173645 5.234562 4.261351 45 H 3.443904 4.433176 5.669055 6.125259 5.452354 46 H 3.356298 3.607610 4.711759 5.479822 5.319478 47 H 3.996170 4.611272 5.522361 5.912184 5.447647 48 H 2.664192 3.040140 3.795174 4.212823 3.947198 31 32 33 34 35 31 C 0.000000 32 H 5.735417 0.000000 33 H 2.912852 4.151811 0.000000 34 H 4.416856 5.376708 5.233898 0.000000 35 H 2.801654 7.007448 4.395113 3.493324 0.000000 36 H 7.765871 9.345079 8.037608 5.257422 5.200821 37 H 9.077145 9.347256 9.021019 5.683139 6.818987 38 H 10.970844 10.291917 10.813982 7.049089 8.931733 39 H 9.398466 8.394516 9.788689 4.983470 8.044565 40 H 7.090107 7.221117 7.764105 2.723642 5.591651 41 H 3.358287 5.076384 4.978693 3.152457 4.413535 42 H 3.376688 6.972797 5.193807 6.903557 5.944833 43 H 2.129178 6.958435 3.767350 6.532839 4.527628 44 H 2.970002 5.151409 2.547128 3.533411 2.450389 45 H 4.131324 4.676138 3.710924 2.391814 3.252923 46 H 4.349336 7.439922 6.376432 2.559730 3.054110 47 H 4.501081 8.584155 6.684721 3.844366 2.511566 48 H 3.197800 7.606728 5.759337 3.660443 2.477603 36 37 38 39 40 36 H 0.000000 37 H 2.278269 0.000000 38 H 4.692092 2.451857 0.000000 39 H 6.294913 4.942903 4.289836 0.000000 40 H 4.758059 4.284231 4.942263 2.467825 0.000000 41 H 8.177337 8.829704 10.129277 7.370061 5.446445 42 H 10.994328 12.194951 13.889386 11.587659 9.486452 43 H 9.611729 11.076920 13.048676 11.506600 9.203468 44 H 5.532936 6.687899 8.665868 8.012721 5.812634 45 H 4.833194 5.463811 7.181811 6.351885 4.315522 46 H 5.798625 6.812231 8.368396 6.279827 3.956575 47 H 5.422226 6.948738 8.827466 7.481319 5.107375 48 H 6.714549 8.075594 9.862080 7.988445 5.619009 41 42 43 44 45 41 H 0.000000 42 H 4.276517 0.000000 43 H 4.940956 2.517987 0.000000 44 H 4.654706 6.244043 4.713538 0.000000 45 H 4.477080 7.182193 6.119038 1.767915 0.000000 46 H 3.369338 6.431330 6.183253 4.650704 4.329697 47 H 4.721704 6.815621 6.074326 4.768453 4.904448 48 H 3.319777 5.101774 4.702132 4.427201 4.776368 46 47 48 46 H 0.000000 47 H 1.769878 0.000000 48 H 1.768522 1.767220 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388201 0.0703802 0.0657375 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2906313927 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2507896679 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.007406 -0.000285 -0.001037 Rot= 1.000000 -0.000038 0.000054 -0.000199 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39443628. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1366. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 3332 2864. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1366. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3014 1523. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55698789 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 -0.000010256 0.000018577 0.000102295 2 9 0.000012309 0.000013123 -0.000012081 3 9 -0.000082699 0.000042401 0.000059107 4 8 -0.000108994 -0.000031890 -0.000036731 5 7 -0.000162973 -0.000220848 0.000005092 6 7 -0.000038932 0.000176293 -0.000096783 7 7 -0.000098138 -0.000123713 0.000043414 8 7 0.000059007 -0.000072123 -0.000063415 9 7 0.000025128 -0.000048205 0.000095648 10 6 0.000302052 -0.000022754 0.000070947 11 6 0.000002555 0.000128032 -0.000076761 12 6 0.000000259 0.000172466 0.000020910 13 6 0.000260139 -0.000141820 0.000102180 14 6 -0.000216290 -0.000048219 0.000005785 15 6 0.000008276 0.000012245 -0.000029876 16 6 0.000071425 -0.000026386 0.000025701 17 6 -0.000001503 0.000031104 0.000056746 18 6 -0.000085729 0.000058376 -0.000022227 19 6 -0.000070521 0.000088442 -0.000213140 20 6 -0.000076291 0.000059171 -0.000029085 21 6 -0.000043511 -0.000025922 0.000140866 22 6 -0.000166052 0.000084899 0.000055240 23 6 0.000075111 -0.000061334 0.000048618 24 6 0.000029106 -0.000000947 -0.000119192 25 6 0.000186319 -0.000050103 -0.000024244 26 6 -0.000001831 0.000109796 0.000040523 27 6 0.000001003 0.000026204 -0.000001309 28 6 0.000186325 -0.000111446 -0.000172067 29 6 -0.000097160 0.000079927 0.000081460 30 6 0.000005610 0.000039789 -0.000039616 31 6 0.000008624 -0.000101822 -0.000047469 32 1 0.000024332 -0.000002912 0.000004260 33 1 0.000014704 -0.000001257 0.000061925 34 1 0.000005637 0.000086956 -0.000043604 35 1 0.000003646 -0.000100448 0.000019113 36 1 -0.000030180 0.000012292 0.000007641 37 1 0.000018369 -0.000052609 0.000033492 38 1 -0.000044332 0.000013992 0.000008522 39 1 0.000015234 -0.000005929 -0.000048069 40 1 0.000021694 -0.000025145 0.000017188 41 1 -0.000017060 -0.000007069 0.000009191 42 1 0.000009143 -0.000002734 -0.000021522 43 1 0.000004927 -0.000004118 -0.000001569 44 1 0.000003369 -0.000064078 0.000021995 45 1 -0.000038294 0.000036428 -0.000006265 46 1 -0.000000601 0.000003628 0.000008496 47 1 0.000038319 0.000057305 -0.000000704 48 1 -0.000001275 0.000002388 -0.000040626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000302052 RMS 0.000079067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000194281 RMS 0.000049349 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= -1.40D-05 DEPred=-1.19D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 3.68D-02 DXNew= 3.5676D-01 1.1032D-01 Trust test= 1.18D+00 RLast= 3.68D-02 DXMaxT set to 2.12D-01 ITU= 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00307 0.00325 0.00387 0.00755 0.01031 Eigenvalues --- 0.01059 0.01242 0.01346 0.01661 0.01730 Eigenvalues --- 0.01745 0.01801 0.01846 0.01975 0.02072 Eigenvalues --- 0.02117 0.02123 0.02184 0.02192 0.02222 Eigenvalues --- 0.02226 0.02227 0.02243 0.02256 0.02262 Eigenvalues --- 0.02265 0.02281 0.02288 0.02297 0.02300 Eigenvalues --- 0.02316 0.02317 0.02390 0.02484 0.02546 Eigenvalues --- 0.02556 0.02602 0.03688 0.04549 0.04978 Eigenvalues --- 0.05142 0.05447 0.05602 0.05635 0.05698 Eigenvalues --- 0.05944 0.07089 0.08052 0.09620 0.12810 Eigenvalues --- 0.15815 0.15845 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16013 0.16069 0.16107 0.17246 Eigenvalues --- 0.18808 0.19278 0.21172 0.21997 0.22378 Eigenvalues --- 0.22480 0.22951 0.23385 0.23530 0.23727 Eigenvalues --- 0.23872 0.24480 0.24589 0.24886 0.24998 Eigenvalues --- 0.24999 0.25000 0.25034 0.25758 0.26257 Eigenvalues --- 0.26875 0.29055 0.29513 0.30110 0.30862 Eigenvalues --- 0.31143 0.33488 0.34827 0.34912 0.34978 Eigenvalues --- 0.35038 0.35092 0.35212 0.35329 0.35838 Eigenvalues --- 0.35947 0.35950 0.35995 0.36009 0.36039 Eigenvalues --- 0.36218 0.36274 0.36372 0.36476 0.37341 Eigenvalues --- 0.38591 0.39563 0.41325 0.42178 0.42916 Eigenvalues --- 0.43513 0.44178 0.44707 0.46075 0.46708 Eigenvalues --- 0.47180 0.47313 0.47483 0.47847 0.47959 Eigenvalues --- 0.48401 0.48852 0.49079 0.50085 0.52820 Eigenvalues --- 0.53100 0.53640 0.54532 0.56562 0.60254 Eigenvalues --- 0.64307 0.67085 1.28636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-8.23775949D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.71313 0.21833 0.27704 0.06519 -0.25028 RFO-DIIS coefs: 0.01274 -0.04603 0.00987 Iteration 1 RMS(Cart)= 0.00541853 RMS(Int)= 0.00001046 Iteration 2 RMS(Cart)= 0.00001612 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27214 0.00009 -0.00046 0.00066 0.00019 3.27234 R2 3.23598 -0.00005 0.00040 -0.00049 -0.00008 3.23589 R3 2.56303 -0.00001 0.00046 -0.00036 0.00010 2.56313 R4 2.53901 -0.00011 -0.00044 0.00003 -0.00040 2.53861 R5 2.65440 -0.00013 -0.00037 -0.00015 -0.00052 2.65388 R6 1.83727 -0.00008 -0.00018 -0.00005 -0.00023 1.83704 R7 2.54838 0.00009 -0.00051 0.00063 0.00013 2.54850 R8 2.53774 0.00005 0.00059 -0.00035 0.00024 2.53798 R9 2.72492 -0.00003 -0.00058 0.00024 -0.00034 2.72457 R10 2.49233 -0.00003 0.00003 -0.00005 -0.00002 2.49231 R11 2.56237 0.00005 -0.00026 0.00028 0.00002 2.56239 R12 2.49088 0.00003 -0.00085 0.00073 -0.00013 2.49075 R13 2.45915 -0.00002 -0.00004 0.00001 -0.00003 2.45912 R14 2.60053 0.00005 -0.00026 0.00032 0.00006 2.60059 R15 2.19059 0.00010 -0.00023 0.00025 0.00002 2.19061 R16 2.03589 0.00002 -0.00018 0.00023 0.00005 2.03594 R17 2.03578 -0.00003 0.00004 -0.00010 -0.00006 2.03572 R18 2.92454 0.00010 -0.00020 0.00039 0.00019 2.92473 R19 2.05316 -0.00003 0.00028 -0.00029 -0.00002 2.05314 R20 2.05490 -0.00003 0.00031 -0.00031 0.00000 2.05490 R21 2.94792 0.00017 -0.00105 0.00176 0.00072 2.94863 R22 2.86614 0.00013 -0.00045 0.00090 0.00045 2.86659 R23 2.88965 -0.00001 0.00003 -0.00009 -0.00007 2.88959 R24 2.83358 0.00008 -0.00065 0.00085 0.00020 2.83378 R25 2.05952 -0.00007 0.00033 -0.00052 -0.00019 2.05933 R26 2.05663 0.00000 -0.00003 0.00003 -0.00000 2.05662 R27 2.05697 -0.00006 0.00027 -0.00043 -0.00017 2.05681 R28 2.05688 0.00004 -0.00014 0.00025 0.00012 2.05700 R29 2.58371 0.00000 0.00012 -0.00008 0.00004 2.58375 R30 2.03357 0.00002 -0.00013 0.00017 0.00004 2.03361 R31 2.77037 -0.00002 0.00018 -0.00020 -0.00002 2.77034 R32 2.69745 -0.00012 0.00051 -0.00073 -0.00022 2.69723 R33 2.64274 0.00012 -0.00044 0.00067 0.00023 2.64297 R34 2.64160 0.00018 -0.00063 0.00098 0.00035 2.64195 R35 2.61025 -0.00011 0.00019 -0.00045 -0.00027 2.60998 R36 2.04234 -0.00002 0.00013 -0.00018 -0.00005 2.04229 R37 2.64254 0.00018 -0.00060 0.00096 0.00037 2.64291 R38 2.04120 0.00002 -0.00001 0.00008 0.00007 2.04126 R39 2.64056 0.00009 -0.00043 0.00054 0.00012 2.64067 R40 2.61248 -0.00011 0.00028 -0.00052 -0.00023 2.61225 R41 2.04135 0.00003 -0.00007 0.00018 0.00011 2.04146 R42 2.04048 -0.00001 0.00003 -0.00007 -0.00005 2.04044 R43 2.62848 0.00007 -0.00036 0.00045 0.00009 2.62857 R44 2.62662 -0.00000 0.00013 -0.00008 0.00005 2.62667 R45 2.61233 0.00008 -0.00013 0.00035 0.00022 2.61256 R46 2.03733 -0.00000 0.00002 -0.00004 -0.00002 2.03731 R47 2.61177 0.00007 -0.00025 0.00036 0.00011 2.61188 R48 2.62296 -0.00005 0.00017 -0.00024 -0.00007 2.62289 R49 2.04012 0.00002 -0.00008 0.00013 0.00005 2.04017 R50 2.60838 0.00002 -0.00019 0.00017 -0.00002 2.60836 R51 2.04064 -0.00001 0.00005 -0.00006 -0.00000 2.04064 A1 1.56183 0.00004 -0.00037 0.00055 0.00018 1.56201 A2 1.85621 -0.00006 0.00121 -0.00142 -0.00020 1.85600 A3 1.91606 -0.00011 0.00074 -0.00122 -0.00047 1.91559 A4 2.12661 -0.00001 -0.00043 0.00061 0.00018 2.12679 A5 2.23783 0.00013 -0.00031 0.00069 0.00038 2.23821 A6 1.78381 0.00019 -0.00172 0.00252 0.00080 1.78461 A7 1.78471 0.00014 -0.00115 0.00184 0.00069 1.78540 A8 1.95845 -0.00005 0.00037 -0.00047 -0.00010 1.95835 A9 2.01260 -0.00019 0.00192 -0.00280 -0.00088 2.01172 A10 2.12076 0.00009 -0.00104 0.00144 0.00040 2.12116 A11 2.14980 0.00010 -0.00088 0.00135 0.00048 2.15027 A12 1.92756 -0.00003 0.00021 -0.00034 -0.00013 1.92743 A13 2.13866 -0.00001 0.00062 -0.00055 0.00007 2.13873 A14 2.21691 0.00003 -0.00082 0.00087 0.00005 2.21696 A15 1.97209 -0.00003 0.00097 -0.00103 -0.00006 1.97203 A16 1.87855 0.00007 -0.00066 0.00137 0.00071 1.87926 A17 1.88444 -0.00002 0.00014 -0.00016 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1.89876 0.00002 -0.00003 0.00014 0.00010 1.89886 A37 1.89669 -0.00000 -0.00036 0.00031 -0.00006 1.89663 A38 1.89440 0.00000 0.00029 -0.00021 0.00009 1.89449 A39 1.98571 -0.00002 0.00022 -0.00031 -0.00010 1.98560 A40 2.15025 -0.00001 0.00071 -0.00042 0.00028 2.15053 A41 2.14718 0.00002 -0.00089 0.00074 -0.00016 2.14702 A42 1.92927 -0.00006 0.00044 -0.00069 -0.00025 1.92902 A43 2.10690 0.00000 -0.00027 0.00012 -0.00014 2.10676 A44 2.24684 0.00005 -0.00016 0.00056 0.00040 2.24724 A45 1.98946 0.00009 -0.00065 0.00092 0.00027 1.98973 A46 2.08578 -0.00008 0.00012 -0.00053 -0.00041 2.08537 A47 2.20790 -0.00001 0.00053 -0.00039 0.00014 2.20804 A48 2.11540 -0.00000 0.00043 -0.00032 0.00011 2.11551 A49 2.09177 -0.00004 0.00014 -0.00030 -0.00015 2.09162 A50 2.07601 0.00004 -0.00058 0.00062 0.00004 2.07605 A51 2.10819 -0.00003 0.00033 -0.00041 -0.00008 2.10811 A52 2.09726 0.00007 -0.00037 0.00083 0.00045 2.09771 A53 2.07762 -0.00004 0.00004 -0.00041 -0.00037 2.07726 A54 2.09012 -0.00003 0.00047 -0.00047 -0.00000 2.09011 A55 2.10063 -0.00003 0.00043 -0.00060 -0.00017 2.10046 A56 2.09241 0.00006 -0.00090 0.00108 0.00018 2.09258 A57 2.09383 -0.00002 0.00043 -0.00042 0.00002 2.09385 A58 2.09534 -0.00006 0.00054 -0.00067 -0.00013 2.09521 A59 2.09401 0.00008 -0.00098 0.00109 0.00012 2.09413 A60 2.09029 -0.00006 0.00069 -0.00081 -0.00012 2.09017 A61 2.09234 0.00007 -0.00088 0.00109 0.00022 2.09255 A62 2.10056 -0.00001 0.00019 -0.00028 -0.00010 2.10046 A63 2.10773 0.00000 0.00007 -0.00002 0.00005 2.10778 A64 2.08147 0.00003 -0.00046 0.00063 0.00017 2.08164 A65 2.09396 -0.00004 0.00039 -0.00061 -0.00022 2.09374 A66 2.10310 0.00002 -0.00086 0.00072 -0.00014 2.10297 A67 2.13492 0.00004 0.00040 -0.00011 0.00029 2.13521 A68 2.04515 -0.00006 0.00046 -0.00062 -0.00016 2.04499 A69 2.08921 0.00004 -0.00018 0.00039 0.00021 2.08942 A70 2.09035 -0.00004 -0.00016 -0.00018 -0.00034 2.09000 A71 2.10362 -0.00000 0.00034 -0.00020 0.00013 2.10375 A72 2.06867 0.00004 0.00011 0.00013 0.00023 2.06890 A73 2.07436 0.00002 -0.00011 0.00018 0.00007 2.07443 A74 2.14015 -0.00006 0.00000 -0.00030 -0.00030 2.13985 A75 2.06275 0.00003 0.00007 0.00011 0.00018 2.06293 A76 2.09947 -0.00003 -0.00021 -0.00004 -0.00025 2.09923 A77 2.12095 -0.00000 0.00014 -0.00007 0.00007 2.12102 A78 2.07775 -0.00000 0.00008 -0.00010 -0.00002 2.07773 A79 2.12201 -0.00000 0.00013 -0.00010 0.00003 2.12204 A80 2.08342 0.00000 -0.00021 0.00020 -0.00001 2.08341 A81 2.07418 -0.00001 0.00046 -0.00036 0.00010 2.07429 A82 2.05748 -0.00004 0.00000 -0.00022 -0.00022 2.05726 A83 2.15134 0.00005 -0.00044 0.00053 0.00009 2.15143 A84 3.14235 -0.00011 -0.00179 -0.00788 -0.00966 3.13269 A85 3.14172 0.00002 -0.00012 0.00249 0.00237 3.14409 D1 0.00070 -0.00001 -0.00140 0.00110 -0.00030 0.00040 D2 3.13141 0.00001 0.00074 0.00107 0.00181 3.13322 D3 0.00543 0.00001 0.00095 -0.00072 0.00023 0.00567 D4 -3.11789 -0.00000 0.00005 -0.00033 -0.00028 -3.11817 D5 1.23563 -0.00003 0.00132 -0.00265 -0.00133 1.23430 D6 -0.85986 -0.00002 0.00203 -0.00339 -0.00136 -0.86122 D7 -2.94208 -0.00004 0.00238 -0.00407 -0.00170 -2.94377 D8 0.00669 -0.00001 0.00030 -0.00086 -0.00056 0.00613 D9 3.07569 0.00001 0.00028 0.00027 0.00055 3.07624 D10 -0.00851 0.00001 -0.00018 0.00075 0.00056 -0.00795 D11 -3.13910 0.00004 -0.00127 0.00258 0.00131 -3.13779 D12 -3.07160 -0.00001 -0.00016 -0.00046 -0.00062 -3.07222 D13 0.08099 0.00002 -0.00125 0.00137 0.00013 0.08112 D14 -1.36135 0.00003 0.00336 -0.00031 0.00305 -1.35830 D15 2.78311 0.00001 0.00370 -0.00078 0.00292 2.78603 D16 0.73531 0.00001 0.00325 -0.00039 0.00286 0.73817 D17 1.69326 0.00005 0.00338 0.00096 0.00433 1.69760 D18 -0.44546 0.00002 0.00372 0.00048 0.00421 -0.44125 D19 -2.49327 0.00003 0.00327 0.00088 0.00415 -2.48912 D20 -0.00296 0.00001 -0.00034 0.00074 0.00039 -0.00257 D21 3.13050 0.00000 0.00008 -0.00003 0.00006 3.13055 D22 -0.00190 -0.00000 0.00025 -0.00032 -0.00008 -0.00197 D23 -3.13520 0.00000 -0.00019 0.00046 0.00027 -3.13493 D24 0.00613 -0.00000 -0.00004 -0.00026 -0.00029 0.00584 D25 3.13611 -0.00003 0.00113 -0.00220 -0.00108 3.13503 D26 -0.00666 0.00000 0.00144 -0.00116 0.00029 -0.00637 D27 -3.13739 -0.00002 -0.00071 -0.00112 -0.00183 -3.13922 D28 0.01109 0.00000 -0.00070 0.00060 -0.00010 0.01100 D29 -3.13992 0.00000 -0.00016 0.00036 0.00020 -3.13972 D30 1.24523 -0.00005 -0.00272 -0.00209 -0.00481 1.24042 D31 -2.92561 -0.00006 -0.00388 -0.00118 -0.00505 -2.93067 D32 -0.81514 -0.00004 -0.00305 -0.00153 -0.00458 -0.81972 D33 -2.92945 0.00002 -0.00318 -0.00094 -0.00412 -2.93357 D34 -0.81711 0.00000 -0.00434 -0.00003 -0.00437 -0.82148 D35 1.29336 0.00003 -0.00352 -0.00038 -0.00389 1.28947 D36 -0.84508 -0.00001 -0.00306 -0.00160 -0.00467 -0.84975 D37 1.26726 -0.00003 -0.00422 -0.00069 -0.00491 1.26235 D38 -2.90546 -0.00000 -0.00340 -0.00104 -0.00444 -2.90989 D39 -0.97979 -0.00002 0.00301 -0.00175 0.00126 -0.97853 D40 1.14482 0.00004 0.00140 -0.00012 0.00128 1.14610 D41 -3.07517 0.00001 0.00163 -0.00023 0.00140 -3.07377 D42 -3.08305 -0.00003 0.00374 -0.00262 0.00112 -3.08193 D43 -0.95843 0.00003 0.00213 -0.00099 0.00114 -0.95729 D44 1.10476 0.00001 0.00236 -0.00110 0.00126 1.10602 D45 1.07366 -0.00003 0.00241 -0.00123 0.00118 1.07485 D46 -3.08491 0.00003 0.00080 0.00040 0.00120 -3.08370 D47 -1.02171 0.00001 0.00103 0.00029 0.00132 -1.02039 D48 0.08440 -0.00002 -0.00336 0.00350 0.00015 0.08454 D49 -3.06344 -0.00003 -0.00233 0.00252 0.00019 -3.06325 D50 2.17305 -0.00001 -0.00304 0.00321 0.00017 2.17322 D51 -0.97479 -0.00002 -0.00201 0.00223 0.00021 -0.97458 D52 -2.00732 -0.00000 -0.00236 0.00273 0.00038 -2.00695 D53 1.12802 -0.00002 -0.00133 0.00175 0.00042 1.12844 D54 1.01701 -0.00001 -0.00273 0.00296 0.00023 1.01724 D55 3.11145 -0.00001 -0.00255 0.00272 0.00017 3.11162 D56 -1.07573 -0.00002 -0.00189 0.00220 0.00031 -1.07542 D57 -1.10902 0.00002 -0.00077 0.00144 0.00067 -1.10835 D58 0.98542 0.00001 -0.00059 0.00120 0.00060 0.98603 D59 3.08142 0.00001 0.00007 0.00068 0.00075 3.08217 D60 3.09245 0.00001 -0.00188 0.00247 0.00058 3.09303 D61 -1.09630 0.00001 -0.00171 0.00223 0.00052 -1.09578 D62 0.99970 0.00000 -0.00105 0.00171 0.00067 1.00036 D63 2.30511 0.00001 -0.00263 -0.00232 -0.00495 2.30016 D64 -0.84836 0.00003 -0.00029 -0.00236 -0.00264 -0.85101 D65 -1.83746 -0.00005 -0.00365 -0.00195 -0.00560 -1.84305 D66 1.29226 -0.00003 -0.00130 -0.00199 -0.00329 1.28897 D67 0.25342 -0.00004 -0.00241 -0.00315 -0.00555 0.24787 D68 -2.90005 -0.00001 -0.00006 -0.00319 -0.00325 -2.90330 D69 -0.01037 -0.00001 -0.00037 0.00023 -0.00013 -0.01050 D70 3.14142 -0.00001 -0.00094 0.00050 -0.00045 3.14098 D71 3.11109 -0.00000 0.00063 -0.00020 0.00043 3.11152 D72 -0.02031 0.00000 0.00005 0.00006 0.00012 -0.02019 D73 2.91507 0.00006 0.00295 0.00581 0.00876 2.92383 D74 -0.22580 0.00006 0.00320 0.00567 0.00887 -0.21692 D75 -0.23723 0.00006 0.00355 0.00555 0.00909 -0.22814 D76 2.90509 0.00006 0.00380 0.00541 0.00921 2.91430 D77 3.13502 0.00001 0.00045 0.00020 0.00066 3.13568 D78 -0.02276 0.00002 0.00011 0.00120 0.00130 -0.02146 D79 -0.00729 0.00001 0.00020 0.00034 0.00054 -0.00675 D80 3.11811 0.00002 -0.00015 0.00134 0.00119 3.11930 D81 -3.13809 -0.00001 -0.00030 -0.00037 -0.00066 -3.13875 D82 -0.00360 -0.00001 -0.00015 -0.00032 -0.00047 -0.00406 D83 0.00422 -0.00001 -0.00005 -0.00051 -0.00055 0.00366 D84 3.13871 -0.00001 0.00010 -0.00046 -0.00036 3.13835 D85 0.00542 -0.00000 -0.00023 0.00010 -0.00013 0.00529 D86 3.13856 0.00000 -0.00031 0.00042 0.00011 3.13867 D87 -3.12016 -0.00001 0.00012 -0.00090 -0.00078 -3.12094 D88 0.01298 -0.00001 0.00004 -0.00057 -0.00054 0.01245 D89 3.13835 -0.00000 -0.00001 -0.00009 -0.00010 3.13825 D90 -0.00042 -0.00000 0.00011 -0.00039 -0.00029 -0.00070 D91 0.00516 -0.00000 0.00007 -0.00040 -0.00033 0.00483 D92 -3.13360 -0.00001 0.00018 -0.00070 -0.00052 -3.13412 D93 -3.14137 -0.00000 0.00016 -0.00008 0.00009 -3.14128 D94 0.00297 -0.00000 -0.00014 0.00009 -0.00004 0.00293 D95 -0.00261 0.00000 0.00005 0.00023 0.00028 -0.00233 D96 -3.14145 0.00000 -0.00025 0.00040 0.00015 -3.14130 D97 0.00067 0.00000 -0.00008 0.00022 0.00015 0.00082 D98 -3.13377 0.00000 -0.00022 0.00017 -0.00005 -3.13382 D99 3.13950 0.00000 0.00022 0.00005 0.00028 3.13978 D100 0.00506 0.00000 0.00008 -0.00000 0.00008 0.00514 D101 3.13351 -0.00000 0.00059 -0.00056 0.00002 3.13354 D102 -0.01086 0.00000 -0.00060 0.00067 0.00006 -0.01080 D103 -0.00215 0.00001 -0.00039 0.00037 -0.00002 -0.00217 D104 3.13667 0.00001 -0.00158 0.00160 0.00002 3.13669 D105 0.02891 0.00001 -0.00153 0.00224 0.00071 0.02962 D106 -3.13348 -0.00000 -0.00019 -0.00028 -0.00046 -3.13394 D107 -3.11873 -0.00000 -0.00054 0.00129 0.00075 -3.11798 D108 0.00206 -0.00002 0.00081 -0.00122 -0.00042 0.00165 D109 -3.14139 -0.00000 0.00026 -0.00015 0.00011 -3.14128 D110 -0.00133 0.00001 -0.00025 0.00072 0.00047 -0.00086 D111 0.00300 -0.00001 0.00146 -0.00139 0.00007 0.00307 D112 -3.14012 0.00000 0.00095 -0.00052 0.00043 -3.13969 D113 -3.13822 -0.00000 -0.00001 -0.00010 -0.00012 -3.13834 D114 -0.00186 0.00000 -0.00061 0.00067 0.00005 -0.00181 D115 0.00490 -0.00001 0.00050 -0.00097 -0.00048 0.00443 D116 3.14126 -0.00000 -0.00011 -0.00020 -0.00030 3.14096 D117 -0.00488 0.00000 -0.00010 0.00013 0.00004 -0.00485 D118 3.13336 0.00001 -0.00034 0.00039 0.00005 3.13342 D119 -3.14117 -0.00001 0.00051 -0.00065 -0.00013 -3.14131 D120 -0.00292 -0.00000 0.00027 -0.00039 -0.00012 -0.00305 D121 3.12249 -0.00000 0.00077 -0.00152 -0.00075 3.12174 D122 0.00151 0.00001 -0.00057 0.00098 0.00041 0.00192 D123 -0.01583 -0.00001 0.00101 -0.00177 -0.00076 -0.01659 D124 -3.13682 0.00001 -0.00033 0.00073 0.00040 -3.13642 Item Value Threshold Converged? Maximum Force 0.000194 0.000002 NO RMS Force 0.000049 0.000001 NO Maximum Displacement 0.025313 0.000006 NO RMS Displacement 0.005419 0.000004 NO Predicted change in Energy=-3.873292D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.903912 8.093351 6.701151 2 9 0 -1.706942 11.027695 3.030568 3 9 0 2.319699 9.181197 -0.076075 4 8 0 1.178731 8.321365 4.487736 5 7 0 1.076991 11.285515 4.987222 6 7 0 2.357491 11.071074 5.352031 7 7 0 2.167226 13.018999 4.223376 8 7 0 -0.478478 7.325889 6.509895 9 7 0 3.569892 4.014636 12.035424 10 6 0 2.967418 12.137660 4.872651 11 6 0 0.984818 12.443616 4.313383 12 6 0 0.041284 10.314563 5.238814 13 6 0 0.062048 9.135193 4.236801 14 6 0 -1.256694 8.315840 4.392587 15 6 0 -1.255254 7.085925 3.484038 16 6 0 -1.426629 7.891001 5.820647 17 6 0 -2.170922 7.367821 8.068086 18 6 0 -0.875890 7.026364 7.792939 19 6 0 2.821600 4.525532 11.312350 20 6 0 0.071234 6.386269 8.710761 21 6 0 -0.194220 6.298632 10.081140 22 6 0 0.701118 5.687491 10.936962 23 6 0 1.891203 5.154463 10.431425 24 6 0 2.170061 5.240754 9.064870 25 6 0 1.264927 5.851466 8.217147 26 6 0 0.189124 9.632370 2.809300 27 6 0 1.220007 9.178681 1.993046 28 6 0 1.315040 9.635156 0.691540 29 6 0 0.417772 10.536985 0.151220 30 6 0 -0.612617 11.000081 0.957635 31 6 0 -0.704908 10.541735 2.256323 32 1 0 4.026290 12.287570 5.003216 33 1 0 0.050677 12.817150 3.928236 34 1 0 1.001222 7.864702 5.327360 35 1 0 -2.085979 8.968702 4.121274 36 1 0 -2.728034 7.220150 8.976875 37 1 0 -1.101132 6.723524 10.487299 38 1 0 0.490189 5.626140 11.994578 39 1 0 3.089636 4.828296 8.675906 40 1 0 1.473733 5.913587 7.159599 41 1 0 1.939784 8.476050 2.381022 42 1 0 0.527983 10.868903 -0.870173 43 1 0 -1.339595 11.710954 0.593963 44 1 0 -0.912838 10.832934 5.201839 45 1 0 0.187537 9.920258 6.241605 46 1 0 -0.400312 6.454406 3.717910 47 1 0 -2.166940 6.508455 3.625483 48 1 0 -1.192802 7.383913 2.438968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849360 0.000000 3 F 8.625562 5.410603 0.000000 4 O 4.649642 4.216002 4.782205 0.000000 5 N 5.382848 3.412514 5.622229 3.007660 0.000000 6 N 6.194297 4.680885 5.747817 3.114061 1.348610 7 N 7.491182 4.516332 5.765176 4.807782 2.185644 8 N 2.551139 5.226683 7.392359 2.797578 4.518479 9 N 9.327407 12.574395 13.226669 9.012945 10.428681 10 C 7.360187 5.145380 5.800871 4.232217 2.076774 11 C 6.304638 3.300912 5.629621 4.130490 1.343039 12 C 3.968172 2.905375 5.892685 2.414692 1.441782 13 C 3.994418 2.857602 4.868265 1.404373 2.493416 14 C 2.844696 3.067895 5.788642 2.437290 3.823434 15 C 3.752706 3.993396 5.463045 2.908265 5.033437 16 C 1.731646 4.207370 7.104288 2.958001 4.299469 17 C 1.712361 6.243921 9.475303 4.994830 5.948864 18 C 2.538373 6.275467 8.762219 4.101569 5.461333 19 C 8.171535 11.461838 12.313544 7.980146 9.420630 20 C 3.975445 7.547804 9.490823 4.775468 6.235295 21 C 4.689113 8.623395 10.853479 6.104312 7.241062 22 C 6.060240 9.840102 11.666738 6.982688 8.177931 23 C 6.748714 10.110104 11.260807 6.772321 8.239665 24 C 6.282490 9.215891 9.955218 5.605628 7.373001 25 C 4.970263 7.907336 8.998732 4.473962 6.324288 26 C 5.204033 2.364521 3.615010 2.348447 2.874812 27 C 6.352236 3.614186 2.343201 2.638213 3.663918 28 C 7.502809 4.067259 1.343373 4.019419 4.607954 29 C 7.739931 3.611904 2.346731 4.928833 4.937792 30 C 6.832795 2.344218 3.602135 4.779755 4.378792 31 C 5.530524 1.356350 4.054552 3.668425 3.344575 32 H 8.276603 6.192623 6.193642 4.909694 3.114921 33 H 6.223578 2.664053 5.865417 4.668793 2.126189 34 H 4.146041 4.755411 5.715650 0.972121 3.438517 35 H 2.844472 2.360670 6.088751 3.348383 4.015205 36 H 2.443835 7.134325 10.548991 6.052095 6.850017 37 H 4.411503 8.631091 11.372208 6.614048 7.470396 38 H 6.754808 10.693815 12.715590 8.005687 9.026400 39 H 7.105130 9.659687 9.804985 5.778743 7.704077 40 H 4.911754 7.302034 7.984230 3.608778 5.808118 41 H 6.501643 4.497935 2.584356 2.245300 3.928076 42 H 8.763934 4.498431 2.586346 5.968300 5.897801 43 H 7.268554 2.557113 4.498783 5.743931 5.032058 44 H 3.703732 2.320118 6.405771 3.345532 2.051904 45 H 3.620198 3.889245 6.708607 2.571961 2.056339 46 H 4.225386 4.805694 5.406309 2.563503 5.208953 47 H 3.537621 4.581382 6.401173 3.901748 5.932767 48 H 4.647301 3.727128 4.679032 3.271152 5.183441 6 7 8 9 10 6 N 0.000000 7 N 2.259308 0.000000 8 N 4.838365 6.681274 0.000000 9 N 9.794436 12.003088 7.608230 0.000000 10 C 1.318871 1.355959 6.140676 10.846742 0.000000 11 C 2.201566 1.318050 5.758214 11.720078 2.082569 12 C 2.439250 3.586742 3.289068 9.916353 3.466990 13 C 3.203190 4.417680 2.955115 9.967126 4.226143 14 C 4.644801 5.819928 2.463456 10.010457 5.716633 15 C 5.694097 6.889220 3.133174 10.287908 6.728984 16 C 4.965081 6.462463 1.301310 8.866504 6.183887 17 C 6.449617 8.095500 2.300888 7.742129 7.704849 18 C 5.724724 7.610125 1.376174 6.843549 7.030252 19 C 8.864814 11.082451 6.464989 1.159220 9.971734 20 C 6.201245 8.277856 2.455378 5.377605 7.496497 21 C 7.186926 9.222427 3.726909 4.817095 8.439109 22 C 7.932086 10.048518 4.865667 3.497846 9.138745 23 C 7.811783 10.023322 5.070392 2.586506 8.990175 24 C 6.914690 9.161941 4.229709 3.505293 8.110350 25 C 6.053667 8.254566 2.850981 4.823489 7.321226 26 C 3.638292 4.169143 4.411344 11.318565 4.272331 27 C 4.019676 4.540885 5.169102 11.534239 4.483428 28 C 4.986856 4.964925 6.511734 12.859172 5.145344 29 C 5.576396 5.079709 7.179635 13.918018 5.599533 30 C 5.304460 4.740108 6.659224 13.747990 5.425688 31 C 4.386558 4.272621 5.337210 12.510306 4.783109 32 H 2.094379 2.144588 6.868864 10.867460 1.077372 33 H 3.224494 2.146539 6.090888 12.473798 3.140224 34 H 3.481508 5.398622 1.969320 8.149797 4.725553 35 H 5.067460 5.874102 3.314876 10.916291 6.011961 36 H 7.337007 8.954661 3.340310 7.700254 8.571156 37 H 7.565331 9.463186 4.070661 5.617226 8.797171 38 H 8.789628 10.856261 5.823162 3.476087 9.962851 39 H 7.110307 9.368216 4.864258 3.489849 8.240539 40 H 5.536064 7.719405 2.495564 5.636804 6.797081 41 H 3.966802 4.907584 4.921225 10.759598 4.546606 42 H 6.488743 5.766652 8.248110 14.926105 6.367151 43 H 6.059463 5.213580 7.414079 14.637056 6.086017 44 H 3.282426 3.901674 3.768163 10.643400 4.106953 45 H 2.612359 4.194592 2.691897 8.937843 3.810333 46 H 5.620449 7.066939 2.925880 9.533942 6.706296 47 H 6.653491 7.844084 3.440776 10.481292 7.720428 48 H 5.889454 6.799125 4.133530 11.230639 6.769664 11 12 13 14 15 11 C 0.000000 12 C 2.505902 0.000000 13 C 3.435553 1.547699 0.000000 14 C 4.697785 2.528980 1.560350 0.000000 15 C 5.866054 3.896711 2.549792 1.529103 0.000000 16 C 5.367795 2.892568 2.504544 1.499573 2.477349 17 C 7.058341 4.645635 4.773731 3.904337 4.683099 18 C 6.701952 4.263451 4.239458 3.656522 4.325979 19 C 10.726386 8.839167 8.884115 8.881556 9.190148 20 C 7.540757 5.242786 5.250999 4.912562 5.437621 21 C 8.509875 6.295338 6.501388 6.128427 6.728104 22 C 9.465596 7.369807 7.562223 7.319159 7.831289 23 C 9.559483 7.550632 7.587186 7.508071 7.867460 24 C 8.709916 6.701785 6.551383 6.559652 6.803171 25 C 7.666438 5.503362 5.298389 5.201824 5.502501 26 C 3.286107 2.527802 1.516936 2.516037 3.004311 27 C 4.012365 3.635192 2.525311 3.554763 3.567857 28 C 4.595023 4.770927 3.793261 4.695973 4.571984 29 C 4.613067 5.106352 4.333998 5.072132 5.080995 30 C 3.987059 4.384748 3.832220 4.406686 4.702798 31 C 3.271670 3.082801 2.547327 3.134119 3.708475 32 H 3.122622 4.452924 5.122507 6.637577 7.567015 33 H 1.077258 2.825004 3.694881 4.710269 5.894888 34 H 4.689869 2.632706 1.919769 2.485058 3.015960 35 H 4.641306 2.754176 2.157565 1.089749 2.154304 36 H 7.925781 5.587272 5.824109 4.937719 5.688440 37 H 8.671094 6.461212 6.799842 6.301205 7.014325 38 H 10.282188 8.235483 8.525249 8.250840 8.809475 39 H 9.025240 7.155779 6.886313 7.028540 7.136558 40 H 7.140116 5.010979 4.573221 4.569728 4.725622 41 H 4.515258 3.892481 2.721080 3.780150 3.654772 42 H 5.436697 6.153364 5.413319 6.115541 6.037384 43 H 4.446771 5.042953 4.676475 5.095411 5.454405 44 H 2.642867 1.086474 2.182665 2.666250 4.136202 45 H 3.274298 1.087408 2.156690 2.842328 4.209427 46 H 6.176068 4.172406 2.769413 2.157202 1.088319 47 H 6.755215 4.686742 3.498836 2.164171 1.088416 48 H 5.818596 4.236840 2.806036 2.165456 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424597 0.000000 18 C 2.222802 1.367262 0.000000 19 C 7.715740 6.597661 5.684351 0.000000 20 C 3.586165 2.530561 1.466002 4.218426 0.000000 21 C 4.712354 3.017101 2.496023 3.708765 1.398601 22 C 5.963175 4.393469 3.763564 2.446939 2.416819 23 C 6.305231 5.194726 4.257044 1.427313 2.791114 24 C 5.521320 4.935800 3.752869 2.446878 2.417162 25 C 4.140941 3.758538 2.478595 3.709665 1.398060 26 C 3.835523 6.192967 5.723826 10.262144 6.736343 27 C 4.828388 7.189139 6.531769 10.538800 7.365116 28 C 6.071784 8.467949 7.876283 11.881901 8.741294 29 C 6.522687 8.911886 8.508460 12.902976 9.519153 30 C 5.829054 8.135118 7.910823 12.685967 9.047976 31 C 4.500186 6.782294 6.560578 11.429899 7.715573 32 H 7.052116 8.485446 7.713249 10.075003 8.013346 33 H 5.480018 7.195071 7.023365 11.443517 8.014312 34 H 2.477597 4.221489 3.210209 7.091117 3.807630 35 H 2.117557 4.259972 4.326444 9.774337 5.690863 36 H 3.479291 1.076140 2.206738 6.596503 2.932930 37 H 4.821472 2.722528 2.720666 4.571620 2.155057 38 H 6.849907 5.052950 4.634714 2.666880 3.396583 39 H 6.158679 5.872998 4.619148 2.667273 3.396946 40 H 3.757002 4.027860 2.675840 4.581351 2.143953 41 H 4.848303 7.104138 6.270443 9.805754 6.922735 42 H 7.579939 9.971667 9.580473 13.925261 10.587583 43 H 6.474398 8.684263 8.601492 13.558379 9.809440 44 H 3.049898 4.669600 4.604905 9.542940 5.749241 45 H 2.626904 3.925977 3.451397 7.858360 4.312695 46 H 2.745658 4.784707 4.142363 8.472119 5.015532 47 H 2.697821 4.524959 4.393487 9.375790 5.557374 48 H 3.427472 5.713488 5.375247 10.150008 6.475219 21 22 23 24 25 21 C 0.000000 22 C 1.381143 0.000000 23 C 2.404332 1.398566 0.000000 24 C 2.782397 2.421176 1.397383 0.000000 25 C 2.409054 2.782474 2.404384 1.382343 0.000000 26 C 8.008772 9.048928 9.002529 7.895731 6.685611 27 C 8.701263 9.615159 9.372890 8.149881 7.057747 28 C 10.078435 10.996801 10.736570 9.494972 8.423394 29 C 10.813949 11.829206 11.697229 10.515405 9.366479 30 C 10.272148 11.381409 11.410218 10.326684 9.095819 31 C 8.915856 10.044605 10.128909 9.095172 7.836472 32 H 8.914337 9.477719 9.214405 8.342675 7.705706 33 H 8.967122 10.018850 10.217425 9.395668 8.269819 34 H 5.145880 6.024778 5.847131 4.713838 3.531788 35 H 6.799120 8.061505 8.377613 7.513362 6.141816 36 H 2.913556 4.236752 5.264991 5.283662 4.288848 37 H 1.080735 2.126892 3.379222 3.862980 3.392980 38 H 2.140539 1.080189 2.151457 3.399070 3.862639 39 H 3.862678 3.399354 2.150459 1.080293 2.141705 40 H 3.386108 3.862191 3.384582 2.137202 1.079752 41 H 8.281723 9.083747 8.708863 7.429266 6.434611 42 H 11.888659 12.895171 12.737319 11.535925 10.406591 43 H 10.982333 12.141838 12.255663 11.222185 9.961428 44 H 6.699545 7.872235 8.213176 7.463227 6.216894 45 H 5.291876 6.342434 6.570379 5.813690 4.649581 46 H 6.368472 7.342753 7.211947 6.055556 4.835255 47 H 6.753603 7.896674 8.038823 7.071321 5.769985 48 H 7.783174 8.870213 8.852169 7.733340 6.463449 26 27 28 29 30 26 C 0.000000 27 C 1.390979 0.000000 28 C 2.398458 1.382505 0.000000 29 C 2.817090 2.425056 1.382147 0.000000 30 C 2.437639 2.783539 2.376908 1.387972 0.000000 31 C 1.389971 2.373295 2.711203 2.385769 1.380286 32 H 5.156278 5.157667 5.742536 6.295063 6.288387 33 H 3.378462 4.283777 4.711676 4.427162 3.544879 34 H 3.181946 3.590551 4.972305 5.854395 5.615120 35 H 2.708842 3.937384 4.875876 4.948698 4.038057 36 H 7.236546 8.258131 9.530239 9.939299 9.114333 37 H 8.311307 9.141543 10.501065 11.121335 10.456676 38 H 10.025461 10.638789 12.021284 12.821341 12.325159 39 H 8.118446 8.190359 9.487107 10.601805 10.553166 40 H 5.865550 6.117065 7.463984 8.462166 8.287921 41 H 2.141333 1.078097 2.142004 3.396468 3.861543 42 H 3.896454 3.396141 2.140219 1.079610 2.158486 43 H 3.400766 3.862823 3.371282 2.159297 1.079858 44 H 2.894809 4.193081 5.171161 5.231334 4.258090 45 H 3.444358 4.434657 5.670605 6.125859 5.452211 46 H 3.357449 3.608637 4.713652 5.482517 5.322345 47 H 3.997004 4.611548 5.523447 5.914414 5.450508 48 H 2.665038 3.040015 3.796166 4.215401 3.950650 31 32 33 34 35 31 C 0.000000 32 H 5.742612 0.000000 33 H 2.922963 4.152293 0.000000 34 H 4.416860 5.368227 5.233338 0.000000 35 H 2.803539 7.010887 4.406031 3.493461 0.000000 36 H 7.764778 9.332180 8.033454 5.257542 5.200627 37 H 9.082108 9.344743 9.026641 5.687455 6.821805 38 H 10.973830 10.283862 10.815252 7.051533 8.932989 39 H 9.394307 8.367003 9.777394 4.979357 8.042054 40 H 7.085785 7.196749 7.754095 2.717944 5.588980 41 H 3.358125 5.075144 4.980737 3.152071 4.413383 42 H 3.376690 6.981938 5.200789 6.903520 5.946268 43 H 2.129164 6.968982 3.778081 6.532850 4.529785 44 H 2.967169 5.152708 2.547064 3.534089 2.453414 45 H 4.131000 4.676943 3.709769 2.392329 3.251175 46 H 4.351468 7.434556 6.382174 2.558039 3.053828 47 H 4.503275 8.582099 6.693961 3.843572 2.511012 48 H 3.200506 7.606586 5.769248 3.658922 2.477796 36 37 38 39 40 36 H 0.000000 37 H 2.274825 0.000000 38 H 4.690881 2.451214 0.000000 39 H 6.297367 4.943235 4.290369 0.000000 40 H 4.760719 4.284800 4.942369 2.467425 0.000000 41 H 8.177474 8.833473 10.131327 7.365720 5.442262 42 H 10.994516 12.199604 13.892077 11.583550 9.482976 43 H 9.610842 11.081941 13.051709 11.502472 9.199557 44 H 5.531550 6.697671 8.672976 8.009034 5.807627 45 H 4.824193 5.468610 7.185246 6.346344 4.307021 46 H 5.801842 6.810889 8.365540 6.277396 3.955977 47 H 5.427590 6.947425 8.824997 7.480729 5.108654 48 H 6.717736 8.075899 9.860624 7.985603 5.617528 41 42 43 44 45 41 H 0.000000 42 H 4.276587 0.000000 43 H 4.940902 2.518053 0.000000 44 H 4.652888 6.240720 4.710154 0.000000 45 H 4.478862 7.182842 6.118380 1.767744 0.000000 46 H 3.369030 6.434284 6.186485 4.651477 4.327440 47 H 4.720731 6.818140 6.077879 4.770618 4.901843 48 H 3.318015 5.104574 4.706259 4.428045 4.774770 46 47 48 46 H 0.000000 47 H 1.769870 0.000000 48 H 1.768535 1.767254 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2387986 0.0704095 0.0657517 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.2586796655 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.2188428982 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.006846 -0.000343 0.001768 Rot= 1.000000 0.000045 -0.000092 0.000147 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39465387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2995 2903. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 1365 31. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55698798 A.U. after 8 cycles NFock= 8 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 -0.000043390 0.000014567 0.000017559 2 9 0.000031284 -0.000070788 -0.000049029 3 9 0.000028591 -0.000013140 -0.000011003 4 8 -0.000047932 -0.000059673 0.000003881 5 7 0.000117560 0.000081466 -0.000064801 6 7 0.000023821 -0.000090477 0.000036402 7 7 -0.000034210 0.000125668 -0.000066792 8 7 -0.000003387 -0.000027733 -0.000031392 9 7 0.000294776 -0.000039639 -0.000189765 10 6 -0.000163276 -0.000082422 0.000047548 11 6 0.000079054 -0.000015860 -0.000028425 12 6 -0.000017946 -0.000048168 0.000069531 13 6 0.000085157 0.000049582 0.000002945 14 6 -0.000116657 -0.000027799 -0.000019743 15 6 0.000043736 0.000013009 -0.000015707 16 6 0.000069993 0.000020329 0.000003370 17 6 0.000026157 0.000052934 -0.000025268 18 6 -0.000006008 -0.000026095 0.000014225 19 6 -0.000594500 0.000055554 0.000448582 20 6 -0.000001430 0.000013784 -0.000037252 21 6 -0.000010432 -0.000028885 -0.000005752 22 6 0.000019564 -0.000013093 0.000125910 23 6 0.000293383 -0.000037703 -0.000308347 24 6 -0.000012271 0.000010349 0.000000029 25 6 0.000022214 0.000026699 -0.000028567 26 6 -0.000041863 0.000058740 0.000056868 27 6 -0.000004324 0.000013729 -0.000050518 28 6 0.000014522 -0.000019457 0.000036750 29 6 -0.000050166 0.000023896 0.000015345 30 6 0.000012266 0.000016568 -0.000042497 31 6 -0.000003572 0.000018798 0.000081437 32 1 -0.000012667 -0.000012191 -0.000007493 33 1 -0.000013480 -0.000005866 -0.000000573 34 1 0.000025406 0.000007718 0.000019679 35 1 -0.000008979 0.000020617 -0.000007618 36 1 -0.000010672 0.000020231 -0.000015706 37 1 0.000014098 -0.000035490 0.000014889 38 1 -0.000004149 0.000001556 -0.000010895 39 1 -0.000015368 0.000004101 -0.000012341 40 1 -0.000009119 -0.000008863 0.000014209 41 1 0.000003645 -0.000018853 -0.000015124 42 1 -0.000003990 0.000002701 -0.000007310 43 1 0.000007635 -0.000001612 0.000001210 44 1 0.000059890 -0.000021942 0.000031515 45 1 -0.000011342 0.000034838 0.000012524 46 1 -0.000018021 -0.000010640 -0.000004277 47 1 -0.000006496 0.000018032 -0.000004451 48 1 -0.000007105 0.000010922 0.000006234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000594500 RMS 0.000086965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000727585 RMS 0.000056081 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= -8.87D-08 DEPred=-3.87D-06 R= 2.29D-02 Trust test= 2.29D-02 RLast= 2.93D-02 DXMaxT set to 1.06D-01 ITU= -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00162 0.00379 0.00390 0.00746 0.00936 Eigenvalues --- 0.01079 0.01230 0.01355 0.01671 0.01734 Eigenvalues --- 0.01740 0.01844 0.01880 0.01924 0.02113 Eigenvalues --- 0.02123 0.02153 0.02184 0.02192 0.02225 Eigenvalues --- 0.02227 0.02229 0.02253 0.02255 0.02262 Eigenvalues --- 0.02267 0.02281 0.02296 0.02299 0.02315 Eigenvalues --- 0.02317 0.02324 0.02397 0.02497 0.02547 Eigenvalues --- 0.02593 0.03463 0.04547 0.04902 0.04971 Eigenvalues --- 0.05337 0.05462 0.05639 0.05699 0.05920 Eigenvalues --- 0.06770 0.07074 0.08094 0.09683 0.12785 Eigenvalues --- 0.15797 0.15838 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16013 0.16036 0.16087 0.16146 0.17156 Eigenvalues --- 0.18843 0.19295 0.21104 0.22011 0.22397 Eigenvalues --- 0.22590 0.22989 0.23320 0.23532 0.23781 Eigenvalues --- 0.24026 0.24484 0.24582 0.24770 0.24998 Eigenvalues --- 0.24999 0.25018 0.25211 0.26021 0.26400 Eigenvalues --- 0.27033 0.29157 0.29509 0.30051 0.30902 Eigenvalues --- 0.31125 0.33574 0.34800 0.34894 0.34974 Eigenvalues --- 0.35011 0.35068 0.35137 0.35441 0.35845 Eigenvalues --- 0.35947 0.35951 0.35996 0.36013 0.36038 Eigenvalues --- 0.36219 0.36292 0.36384 0.36478 0.37496 Eigenvalues --- 0.38560 0.39590 0.41339 0.42186 0.42919 Eigenvalues --- 0.43468 0.44163 0.44618 0.46103 0.46758 Eigenvalues --- 0.47268 0.47349 0.47474 0.47862 0.47980 Eigenvalues --- 0.48459 0.48878 0.49004 0.50059 0.53001 Eigenvalues --- 0.53129 0.53627 0.54496 0.56604 0.60232 Eigenvalues --- 0.64313 0.66904 1.28822 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.51660505D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.89981 1.60807 -0.64100 -0.30096 -0.55699 RFO-DIIS coefs: -0.01684 0.01879 0.06947 -0.08036 Iteration 1 RMS(Cart)= 0.00439568 RMS(Int)= 0.00000739 Iteration 2 RMS(Cart)= 0.00001115 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27234 0.00001 -0.00003 -0.00004 -0.00006 3.27227 R2 3.23589 -0.00003 -0.00011 0.00004 -0.00007 3.23583 R3 2.56313 -0.00008 0.00008 -0.00013 -0.00004 2.56308 R4 2.53861 0.00003 -0.00015 0.00007 -0.00008 2.53853 R5 2.65388 0.00002 -0.00016 -0.00002 -0.00017 2.65371 R6 1.83704 0.00001 -0.00006 0.00007 0.00001 1.83705 R7 2.54850 -0.00009 0.00066 -0.00077 -0.00011 2.54840 R8 2.53798 0.00002 -0.00027 0.00038 0.00011 2.53808 R9 2.72457 -0.00000 -0.00007 -0.00005 -0.00012 2.72445 R10 2.49231 -0.00003 0.00012 -0.00014 -0.00002 2.49229 R11 2.56239 0.00007 -0.00015 0.00018 0.00003 2.56242 R12 2.49075 -0.00008 0.00065 -0.00079 -0.00014 2.49061 R13 2.45912 0.00002 -0.00005 0.00010 0.00005 2.45917 R14 2.60059 0.00003 0.00001 0.00003 0.00004 2.60063 R15 2.19061 0.00009 -0.00002 0.00006 0.00004 2.19065 R16 2.03594 -0.00002 0.00024 -0.00026 -0.00002 2.03591 R17 2.03572 0.00001 0.00002 -0.00005 -0.00003 2.03569 R18 2.92473 -0.00000 -0.00035 0.00045 0.00010 2.92482 R19 2.05314 -0.00006 -0.00002 -0.00008 -0.00010 2.05304 R20 2.05490 -0.00000 0.00008 -0.00006 0.00002 2.05492 R21 2.94863 0.00002 -0.00003 0.00033 0.00029 2.94893 R22 2.86659 -0.00001 0.00062 -0.00050 0.00012 2.86672 R23 2.88959 -0.00001 -0.00005 0.00001 -0.00004 2.88955 R24 2.83378 -0.00003 0.00006 -0.00002 0.00004 2.83382 R25 2.05933 0.00002 0.00002 -0.00010 -0.00009 2.05924 R26 2.05662 -0.00001 0.00002 -0.00002 0.00000 2.05663 R27 2.05681 -0.00001 -0.00012 0.00005 -0.00007 2.05674 R28 2.05700 -0.00000 0.00007 -0.00004 0.00003 2.05703 R29 2.58375 0.00002 0.00005 0.00000 0.00005 2.58381 R30 2.03361 -0.00001 0.00006 -0.00007 -0.00001 2.03360 R31 2.77034 0.00004 -0.00014 0.00022 0.00007 2.77042 R32 2.69723 -0.00004 -0.00010 -0.00003 -0.00013 2.69710 R33 2.64297 0.00005 0.00015 0.00001 0.00015 2.64313 R34 2.64195 0.00002 0.00021 -0.00005 0.00016 2.64211 R35 2.60998 0.00001 -0.00024 0.00014 -0.00010 2.60988 R36 2.04229 -0.00002 -0.00001 -0.00005 -0.00006 2.04223 R37 2.64291 -0.00001 0.00025 -0.00012 0.00013 2.64304 R38 2.04126 -0.00001 0.00006 -0.00005 0.00001 2.04127 R39 2.64067 0.00003 0.00011 -0.00006 0.00005 2.64072 R40 2.61225 0.00003 -0.00020 0.00015 -0.00006 2.61219 R41 2.04146 -0.00001 0.00009 -0.00007 0.00003 2.04149 R42 2.04044 -0.00002 -0.00000 -0.00005 -0.00005 2.04039 R43 2.62857 0.00004 0.00011 -0.00006 0.00005 2.62862 R44 2.62667 -0.00004 0.00004 0.00001 0.00005 2.62672 R45 2.61256 -0.00002 0.00020 -0.00015 0.00006 2.61261 R46 2.03731 0.00001 -0.00011 0.00013 0.00002 2.03732 R47 2.61188 0.00004 -0.00001 0.00005 0.00004 2.61192 R48 2.62289 -0.00003 0.00000 -0.00003 -0.00002 2.62286 R49 2.04017 0.00001 0.00002 0.00000 0.00003 2.04019 R50 2.60836 0.00003 -0.00003 0.00005 0.00002 2.60838 R51 2.04064 -0.00001 0.00001 -0.00002 -0.00001 2.04063 A1 1.56201 -0.00002 0.00020 -0.00017 0.00003 1.56204 A2 1.85600 0.00003 -0.00027 0.00021 -0.00006 1.85594 A3 1.91559 0.00009 -0.00133 0.00142 0.00009 1.91568 A4 2.12679 -0.00001 0.00139 -0.00131 0.00008 2.12687 A5 2.23821 -0.00007 -0.00003 -0.00009 -0.00012 2.23809 A6 1.78461 -0.00012 0.00249 -0.00266 -0.00017 1.78444 A7 1.78540 -0.00011 0.00194 -0.00207 -0.00012 1.78527 A8 1.95835 -0.00002 -0.00019 0.00018 -0.00001 1.95834 A9 2.01172 0.00013 -0.00277 0.00296 0.00019 2.01191 A10 2.12116 -0.00007 0.00143 -0.00157 -0.00015 2.12102 A11 2.15027 -0.00006 0.00134 -0.00138 -0.00005 2.15023 A12 1.92743 0.00002 -0.00033 0.00035 0.00002 1.92745 A13 2.13873 -0.00002 -0.00018 0.00033 0.00015 2.13888 A14 2.21696 0.00000 0.00052 -0.00069 -0.00017 2.21678 A15 1.97203 -0.00009 -0.00037 0.00021 -0.00016 1.97187 A16 1.87926 -0.00001 0.00026 -0.00046 -0.00019 1.87907 A17 1.88441 0.00004 0.00073 -0.00033 0.00039 1.88481 A18 1.93191 0.00002 -0.00059 0.00049 -0.00010 1.93181 A19 1.89539 0.00006 0.00010 0.00013 0.00023 1.89562 A20 1.89917 -0.00003 -0.00009 -0.00007 -0.00016 1.89901 A21 1.91407 0.00001 -0.00024 0.00040 0.00017 1.91423 A22 1.92825 0.00001 -0.00025 0.00009 -0.00017 1.92808 A23 1.86656 0.00003 0.00135 -0.00154 -0.00019 1.86637 A24 1.90092 0.00002 -0.00068 0.00078 0.00009 1.90101 A25 1.93973 -0.00002 -0.00055 0.00042 -0.00013 1.93960 A26 1.91438 -0.00004 0.00040 -0.00018 0.00022 1.91459 A27 1.94147 -0.00001 -0.00019 -0.00010 -0.00029 1.94118 A28 1.91731 -0.00001 -0.00059 0.00031 -0.00028 1.91703 A29 1.87938 -0.00000 0.00031 0.00000 0.00031 1.87969 A30 1.91566 0.00003 0.00009 0.00020 0.00029 1.91595 A31 1.91204 -0.00001 0.00009 -0.00015 -0.00006 1.91198 A32 1.89714 0.00000 0.00031 -0.00027 0.00004 1.89718 A33 1.91749 0.00003 -0.00024 0.00028 0.00005 1.91754 A34 1.92703 -0.00001 -0.00013 0.00002 -0.00011 1.92692 A35 1.92871 -0.00002 0.00030 -0.00027 0.00002 1.92873 A36 1.89886 -0.00000 0.00001 -0.00000 0.00001 1.89888 A37 1.89663 0.00000 -0.00004 0.00006 0.00001 1.89664 A38 1.89449 0.00000 0.00011 -0.00009 0.00001 1.89450 A39 1.98560 0.00003 -0.00001 0.00002 0.00000 1.98560 A40 2.15053 -0.00007 0.00071 -0.00046 0.00025 2.15078 A41 2.14702 0.00004 -0.00069 0.00045 -0.00024 2.14678 A42 1.92902 0.00004 -0.00033 0.00034 0.00001 1.92904 A43 2.10676 -0.00004 -0.00010 -0.00020 -0.00030 2.10646 A44 2.24724 0.00000 0.00042 -0.00013 0.00030 2.24753 A45 1.98973 -0.00003 0.00034 -0.00037 -0.00003 1.98970 A46 2.08537 0.00003 -0.00040 0.00027 -0.00013 2.08524 A47 2.20804 0.00000 0.00006 0.00011 0.00017 2.20821 A48 2.11551 0.00001 0.00002 0.00008 0.00010 2.11561 A49 2.09162 0.00002 -0.00014 0.00012 -0.00001 2.09161 A50 2.07605 -0.00003 0.00012 -0.00020 -0.00009 2.07597 A51 2.10811 0.00003 -0.00008 0.00013 0.00005 2.10816 A52 2.09771 0.00001 0.00036 -0.00008 0.00028 2.09800 A53 2.07726 -0.00005 -0.00027 -0.00006 -0.00033 2.07693 A54 2.09011 -0.00003 -0.00003 -0.00000 -0.00003 2.09008 A55 2.10046 0.00001 -0.00013 0.00005 -0.00009 2.10038 A56 2.09258 0.00002 0.00016 -0.00004 0.00012 2.09270 A57 2.09385 -0.00017 -0.00013 -0.00004 -0.00016 2.09368 A58 2.09521 0.00015 0.00003 0.00009 0.00012 2.09532 A59 2.09413 0.00002 0.00010 -0.00005 0.00005 2.09418 A60 2.09017 0.00001 -0.00007 0.00002 -0.00005 2.09013 A61 2.09255 0.00001 0.00017 -0.00004 0.00013 2.09268 A62 2.10046 -0.00002 -0.00011 0.00002 -0.00009 2.10037 A63 2.10778 -0.00000 -0.00004 0.00010 0.00006 2.10784 A64 2.08164 0.00000 0.00022 -0.00013 0.00010 2.08174 A65 2.09374 0.00000 -0.00018 0.00002 -0.00016 2.09358 A66 2.10297 0.00004 0.00046 -0.00068 -0.00023 2.10274 A67 2.13521 -0.00003 -0.00030 0.00061 0.00030 2.13551 A68 2.04499 -0.00001 -0.00015 0.00008 -0.00008 2.04491 A69 2.08942 0.00001 0.00008 0.00003 0.00011 2.08954 A70 2.09000 0.00001 -0.00017 0.00005 -0.00013 2.08988 A71 2.10375 -0.00002 0.00009 -0.00008 0.00001 2.10377 A72 2.06890 -0.00001 0.00012 -0.00006 0.00006 2.06896 A73 2.07443 0.00002 -0.00003 0.00010 0.00006 2.07449 A74 2.13985 -0.00001 -0.00008 -0.00004 -0.00012 2.13973 A75 2.06293 0.00000 0.00004 0.00002 0.00006 2.06299 A76 2.09923 0.00000 -0.00006 0.00001 -0.00006 2.09917 A77 2.12102 -0.00000 0.00003 -0.00003 -0.00001 2.12101 A78 2.07773 -0.00000 -0.00001 0.00002 0.00001 2.07774 A79 2.12204 -0.00000 -0.00002 -0.00001 -0.00003 2.12201 A80 2.08341 0.00000 0.00003 -0.00001 0.00002 2.08342 A81 2.07429 -0.00002 -0.00014 0.00026 0.00011 2.07440 A82 2.05726 0.00001 0.00003 -0.00015 -0.00012 2.05714 A83 2.15143 0.00002 0.00012 -0.00011 0.00001 2.15144 A84 3.13269 0.00073 0.00440 0.00304 0.00745 3.14013 A85 3.14409 -0.00014 -0.00166 0.00120 -0.00046 3.14362 D1 0.00040 0.00000 0.00066 -0.00064 0.00002 0.00042 D2 3.13322 -0.00001 0.00182 -0.00075 0.00107 3.13429 D3 0.00567 -0.00000 -0.00075 0.00061 -0.00014 0.00553 D4 -3.11817 -0.00000 -0.00059 0.00004 -0.00056 -3.11873 D5 1.23430 -0.00000 0.00144 -0.00041 0.00103 1.23533 D6 -0.86122 -0.00004 0.00260 -0.00168 0.00092 -0.86030 D7 -2.94377 -0.00001 0.00145 -0.00059 0.00086 -2.94292 D8 0.00613 0.00002 -0.00025 0.00027 0.00003 0.00616 D9 3.07624 0.00001 0.00011 0.00057 0.00067 3.07691 D10 -0.00795 -0.00002 0.00027 -0.00022 0.00005 -0.00790 D11 -3.13779 -0.00001 -0.00037 0.00114 0.00077 -3.13702 D12 -3.07222 -0.00001 -0.00018 -0.00048 -0.00066 -3.07289 D13 0.08112 -0.00000 -0.00082 0.00088 0.00006 0.08118 D14 -1.35830 -0.00004 0.00229 -0.00002 0.00228 -1.35603 D15 2.78603 -0.00001 0.00311 -0.00045 0.00265 2.78868 D16 0.73817 0.00001 0.00268 0.00005 0.00273 0.74090 D17 1.69760 -0.00004 0.00268 0.00039 0.00306 1.70066 D18 -0.44125 -0.00001 0.00349 -0.00005 0.00344 -0.43781 D19 -2.48912 0.00001 0.00307 0.00045 0.00352 -2.48560 D20 -0.00257 -0.00001 0.00017 -0.00026 -0.00009 -0.00266 D21 3.13055 0.00000 -0.00033 0.00041 0.00008 3.13064 D22 -0.00197 0.00000 -0.00002 0.00014 0.00012 -0.00185 D23 -3.13493 -0.00001 0.00048 -0.00054 -0.00006 -3.13499 D24 0.00584 0.00001 -0.00014 0.00004 -0.00010 0.00575 D25 3.13503 -0.00000 0.00053 -0.00139 -0.00086 3.13417 D26 -0.00637 0.00000 -0.00038 0.00048 0.00010 -0.00627 D27 -3.13922 0.00001 -0.00154 0.00060 -0.00095 -3.14016 D28 0.01100 -0.00001 -0.00021 -0.00000 -0.00022 0.01078 D29 -3.13972 -0.00000 0.00008 0.00018 0.00026 -3.13946 D30 1.24042 0.00006 0.00376 -0.00056 0.00321 1.24363 D31 -2.93067 0.00008 0.00287 0.00029 0.00316 -2.92750 D32 -0.81972 0.00003 0.00258 0.00084 0.00341 -0.81631 D33 -2.93357 -0.00000 0.00341 -0.00064 0.00277 -2.93081 D34 -0.82148 0.00003 0.00253 0.00020 0.00273 -0.81875 D35 1.28947 -0.00002 0.00223 0.00075 0.00298 1.29244 D36 -0.84975 0.00002 0.00301 -0.00036 0.00265 -0.84710 D37 1.26235 0.00004 0.00213 0.00048 0.00261 1.26496 D38 -2.90989 -0.00001 0.00183 0.00103 0.00286 -2.90703 D39 -0.97853 -0.00001 0.00048 0.00047 0.00095 -0.97758 D40 1.14610 0.00001 0.00007 0.00087 0.00093 1.14703 D41 -3.07377 0.00000 0.00029 0.00071 0.00100 -3.07277 D42 -3.08193 -0.00004 0.00137 -0.00057 0.00079 -3.08113 D43 -0.95729 -0.00002 0.00095 -0.00018 0.00077 -0.95652 D44 1.10602 -0.00003 0.00118 -0.00034 0.00084 1.10686 D45 1.07485 -0.00000 0.00223 -0.00147 0.00076 1.07561 D46 -3.08370 0.00002 0.00181 -0.00107 0.00074 -3.08297 D47 -1.02039 0.00001 0.00204 -0.00123 0.00081 -1.01959 D48 0.08454 -0.00002 -0.00076 -0.00011 -0.00087 0.08368 D49 -3.06325 -0.00003 -0.00087 -0.00012 -0.00100 -3.06425 D50 2.17322 -0.00001 -0.00052 -0.00033 -0.00085 2.17236 D51 -0.97458 -0.00002 -0.00064 -0.00035 -0.00098 -0.97556 D52 -2.00695 -0.00002 -0.00147 0.00079 -0.00068 -2.00763 D53 1.12844 -0.00003 -0.00158 0.00077 -0.00081 1.12763 D54 1.01724 0.00001 -0.00081 0.00126 0.00045 1.01770 D55 3.11162 0.00001 -0.00102 0.00146 0.00043 3.11205 D56 -1.07542 0.00000 -0.00078 0.00118 0.00040 -1.07503 D57 -1.10835 0.00001 0.00001 0.00080 0.00081 -1.10754 D58 0.98603 0.00002 -0.00021 0.00100 0.00079 0.98682 D59 3.08217 0.00000 0.00003 0.00072 0.00075 3.08292 D60 3.09303 -0.00000 -0.00049 0.00111 0.00062 3.09365 D61 -1.09578 -0.00000 -0.00070 0.00130 0.00060 -1.09518 D62 1.00036 -0.00001 -0.00046 0.00103 0.00056 1.00093 D63 2.30016 -0.00001 -0.00354 0.00053 -0.00301 2.29715 D64 -0.85101 -0.00001 -0.00227 0.00041 -0.00186 -0.85287 D65 -1.84305 -0.00001 -0.00411 0.00074 -0.00337 -1.84642 D66 1.28897 -0.00002 -0.00284 0.00062 -0.00222 1.28675 D67 0.24787 0.00000 -0.00375 0.00051 -0.00324 0.24463 D68 -2.90330 -0.00000 -0.00249 0.00039 -0.00210 -2.90539 D69 -0.01050 0.00001 0.00071 -0.00048 0.00023 -0.01027 D70 3.14098 0.00000 0.00039 -0.00067 -0.00028 3.14069 D71 3.11152 0.00001 0.00052 0.00015 0.00068 3.11220 D72 -0.02019 0.00000 0.00021 -0.00004 0.00017 -0.02002 D73 2.92383 0.00004 0.00620 0.00114 0.00734 2.93117 D74 -0.21692 0.00004 0.00619 0.00130 0.00749 -0.20944 D75 -0.22814 0.00005 0.00653 0.00134 0.00788 -0.22026 D76 2.91430 0.00005 0.00652 0.00150 0.00803 2.92232 D77 3.13568 0.00000 0.00039 0.00026 0.00065 3.13632 D78 -0.02146 0.00001 0.00088 0.00028 0.00116 -0.02030 D79 -0.00675 0.00000 0.00040 0.00010 0.00050 -0.00625 D80 3.11930 0.00001 0.00089 0.00012 0.00101 3.12032 D81 -3.13875 -0.00000 -0.00043 -0.00017 -0.00060 -3.13935 D82 -0.00406 -0.00000 -0.00029 -0.00018 -0.00048 -0.00454 D83 0.00366 -0.00000 -0.00044 -0.00001 -0.00045 0.00321 D84 3.13835 -0.00000 -0.00030 -0.00003 -0.00033 3.13802 D85 0.00529 -0.00001 -0.00012 -0.00007 -0.00019 0.00510 D86 3.13867 0.00000 0.00013 -0.00008 0.00005 3.13872 D87 -3.12094 -0.00001 -0.00061 -0.00010 -0.00070 -3.12164 D88 0.01245 -0.00001 -0.00036 -0.00011 -0.00047 0.01197 D89 3.13825 0.00001 0.00012 -0.00018 -0.00007 3.13818 D90 -0.00070 0.00000 -0.00014 -0.00004 -0.00017 -0.00088 D91 0.00483 0.00000 -0.00013 -0.00017 -0.00030 0.00453 D92 -3.13412 -0.00000 -0.00038 -0.00003 -0.00040 -3.13453 D93 -3.14128 -0.00001 -0.00016 0.00027 0.00011 -3.14117 D94 0.00293 -0.00000 -0.00012 0.00015 0.00003 0.00296 D95 -0.00233 -0.00000 0.00010 0.00012 0.00022 -0.00212 D96 -3.14130 0.00000 0.00013 0.00000 0.00013 -3.14117 D97 0.00082 0.00000 0.00019 -0.00010 0.00010 0.00092 D98 -3.13382 0.00000 0.00006 -0.00008 -0.00003 -3.13385 D99 3.13978 -0.00000 0.00016 0.00003 0.00019 3.13996 D100 0.00514 0.00000 0.00002 0.00004 0.00006 0.00520 D101 3.13354 0.00000 0.00013 -0.00009 0.00004 3.13357 D102 -0.01080 0.00000 -0.00007 0.00019 0.00012 -0.01067 D103 -0.00217 0.00001 0.00024 -0.00008 0.00016 -0.00201 D104 3.13669 0.00001 0.00004 0.00021 0.00025 3.13693 D105 0.02962 -0.00003 -0.00087 0.00067 -0.00020 0.02943 D106 -3.13394 0.00000 -0.00040 0.00026 -0.00014 -3.13408 D107 -3.11798 -0.00004 -0.00098 0.00066 -0.00032 -3.11830 D108 0.00165 -0.00001 -0.00051 0.00025 -0.00026 0.00138 D109 -3.14128 -0.00001 -0.00015 0.00014 -0.00001 -3.14129 D110 -0.00086 -0.00001 0.00033 -0.00028 0.00005 -0.00081 D111 0.00307 -0.00001 0.00005 -0.00014 -0.00010 0.00298 D112 -3.13969 -0.00001 0.00053 -0.00057 -0.00004 -3.13972 D113 -3.13834 -0.00000 -0.00015 0.00004 -0.00011 -3.13844 D114 -0.00181 0.00000 0.00026 -0.00020 0.00006 -0.00175 D115 0.00443 0.00000 -0.00064 0.00047 -0.00017 0.00426 D116 3.14096 0.00001 -0.00023 0.00022 -0.00000 3.14095 D117 -0.00485 0.00000 0.00036 -0.00029 0.00007 -0.00478 D118 3.13342 0.00001 0.00055 -0.00035 0.00020 3.13362 D119 -3.14131 -0.00000 -0.00005 -0.00004 -0.00010 -3.14140 D120 -0.00305 0.00000 0.00014 -0.00010 0.00004 -0.00301 D121 3.12174 0.00003 0.00067 -0.00046 0.00021 3.12196 D122 0.00192 -0.00000 0.00021 -0.00006 0.00015 0.00207 D123 -0.01659 0.00002 0.00049 -0.00041 0.00008 -0.01651 D124 -3.13642 -0.00001 0.00002 -0.00000 0.00002 -3.13640 Item Value Threshold Converged? Maximum Force 0.000728 0.000002 NO RMS Force 0.000056 0.000001 NO Maximum Displacement 0.023177 0.000006 NO RMS Displacement 0.004395 0.000004 NO Predicted change in Energy=-5.217040D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902661 8.099525 6.703646 2 9 0 -1.706019 11.027170 3.029974 3 9 0 2.322070 9.180057 -0.074483 4 8 0 1.178533 8.319364 4.487845 5 7 0 1.076904 11.285634 4.985169 6 7 0 2.359067 11.071659 5.344151 7 7 0 2.162020 13.021945 4.220460 8 7 0 -0.479678 7.324878 6.510391 9 7 0 3.573817 4.011027 12.028477 10 6 0 2.965741 12.139984 4.864541 11 6 0 0.980673 12.445157 4.314235 12 6 0 0.043030 10.313558 5.239574 13 6 0 0.062626 9.134247 4.237392 14 6 0 -1.256837 8.315777 4.393275 15 6 0 -1.255581 7.085517 3.485224 16 6 0 -1.427047 7.891954 5.821626 17 6 0 -2.170171 7.373477 8.070529 18 6 0 -0.876474 7.027812 7.794220 19 6 0 2.820169 4.523614 11.312158 20 6 0 0.070154 6.386288 8.711618 21 6 0 -0.197750 6.293016 10.081230 22 6 0 0.697490 5.681266 10.936635 23 6 0 1.889962 5.153033 10.431495 24 6 0 2.171143 5.244548 9.065730 25 6 0 1.266079 5.855879 8.218425 26 6 0 0.190168 9.631672 2.809949 27 6 0 1.221321 9.177771 1.994113 28 6 0 1.317183 9.634235 0.692632 29 6 0 0.420400 10.536387 0.151993 30 6 0 -0.610333 10.999618 0.957871 31 6 0 -0.703463 10.541169 2.256471 32 1 0 4.024998 12.290640 4.990951 33 1 0 0.044505 12.819006 3.934394 34 1 0 1.000346 7.862002 5.326950 35 1 0 -2.085794 8.968760 4.121434 36 1 0 -2.726751 7.229046 8.980158 37 1 0 -1.106716 6.713475 10.487324 38 1 0 0.484515 5.615589 11.993588 39 1 0 3.092447 4.835722 8.676982 40 1 0 1.476804 5.921984 7.161527 41 1 0 1.940640 8.474863 2.382459 42 1 0 0.531198 10.868326 -0.869344 43 1 0 -1.337009 11.710585 0.593798 44 1 0 -0.911655 10.830926 5.204743 45 1 0 0.191821 9.919536 6.242114 46 1 0 -0.401294 6.453435 3.719980 47 1 0 -2.167792 6.508852 3.626275 48 1 0 -1.192154 7.383028 2.440058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.847568 0.000000 3 F 8.626030 5.410636 0.000000 4 O 4.649112 4.216425 4.781560 0.000000 5 N 5.379720 3.410902 5.619962 3.009388 0.000000 6 N 6.194157 4.677854 5.739436 3.114811 1.348553 7 N 7.486482 4.511996 5.764742 4.811757 2.185642 8 N 2.551132 5.227254 7.392703 2.798099 4.520713 9 N 9.328151 12.572827 13.219962 9.008900 10.428934 10 C 7.358380 5.140947 5.793915 4.234755 2.076576 11 C 6.298737 3.298231 5.632147 4.134182 1.343096 12 C 3.965166 2.907017 5.892203 2.414803 1.441718 13 C 3.993242 2.858167 4.868208 1.404282 2.493271 14 C 2.844875 3.067899 5.789337 2.437208 3.823184 15 C 3.754907 3.993341 5.464266 2.907325 5.033022 16 C 1.731612 4.207224 7.104872 2.958158 4.299593 17 C 1.712325 6.242765 9.475506 4.994412 5.947094 18 C 2.538376 6.275432 8.762382 4.101618 5.462189 19 C 8.171677 11.461989 12.312034 7.979595 9.423093 20 C 3.975520 7.548090 9.490619 4.775515 6.237272 21 C 4.689146 8.625967 10.854631 6.106242 7.247125 22 C 6.060302 9.842298 11.667285 6.984114 8.183694 23 C 6.748919 10.110345 11.259628 6.771909 8.242107 24 C 6.282819 9.214198 9.952613 5.603284 7.371775 25 C 4.970603 7.905419 8.996533 4.471426 6.322339 26 C 5.203262 2.364603 3.615095 2.348266 2.872886 27 C 6.352128 3.614222 2.343234 2.637688 3.662016 28 C 7.502979 4.067332 1.343332 4.018924 4.605511 29 C 7.739844 3.611828 2.346757 4.928445 4.934770 30 C 6.832220 2.344120 3.602158 4.779594 4.375809 31 C 5.529508 1.356326 4.054606 3.668427 3.342114 32 H 8.275942 6.187596 6.183390 4.911874 3.114695 33 H 6.215146 2.663266 5.873700 4.673233 2.126313 34 H 4.145500 4.755922 5.714867 0.972125 3.441502 35 H 2.844408 2.360628 6.089305 3.348403 4.014549 36 H 2.443601 7.132484 10.549103 6.051521 6.847163 37 H 4.411663 8.635925 11.375077 6.617778 7.479743 38 H 6.754731 10.697197 12.716933 8.008011 9.034284 39 H 7.105475 9.656500 9.800759 5.774746 7.700212 40 H 4.912336 7.298152 7.980562 3.603466 5.802172 41 H 6.501622 4.497962 2.584445 2.244468 3.926903 42 H 8.764006 4.498338 2.586364 5.967891 5.894681 43 H 7.267824 2.556986 4.498781 5.743861 5.029085 44 H 3.697480 2.323606 6.407229 3.345261 2.051668 45 H 3.619567 3.891850 6.707026 2.571305 2.056577 46 H 4.227139 4.805982 5.408247 2.562647 5.209215 47 H 3.541254 4.580830 6.402329 3.901044 5.932309 48 H 4.649450 3.727175 4.679958 3.269604 5.182330 6 7 8 9 10 6 N 0.000000 7 N 2.259452 0.000000 8 N 4.843238 6.684230 0.000000 9 N 9.798385 12.006454 7.606688 0.000000 10 C 1.318863 1.355973 6.145322 10.852266 0.000000 11 C 2.201635 1.317975 5.759600 11.720430 2.082418 12 C 2.439196 3.586652 3.289439 9.913503 3.466803 13 C 3.201893 4.418364 2.955408 9.963777 4.225619 14 C 4.644761 5.819490 2.463339 10.008117 5.716364 15 C 5.693032 6.889248 3.132244 10.284101 6.728277 16 C 4.967209 6.462348 1.301338 8.865395 6.185335 17 C 6.451642 8.092967 2.300905 7.743695 7.705553 18 C 5.729246 7.611428 1.376195 6.843611 7.034198 19 C 8.871675 11.088146 6.464753 1.159242 9.980083 20 C 6.207387 8.281205 2.455334 5.377645 7.502629 21 C 7.198101 9.230147 3.727615 4.819124 8.450358 22 C 7.943113 10.056710 4.866089 3.500725 9.150428 23 C 7.818648 10.028497 5.070223 2.586483 8.998098 24 C 6.916696 9.163222 4.228993 3.502419 8.113471 25 C 6.054786 8.254631 2.850088 4.821372 7.323071 26 C 3.633162 4.167936 4.411719 11.314680 4.268113 27 C 4.012983 4.540838 5.169466 11.529004 4.478513 28 C 4.978789 4.963456 6.512154 12.853569 5.138225 29 C 5.568074 5.075791 7.180053 13.913132 5.590921 30 C 5.297356 4.735001 6.659675 13.744302 5.417639 31 C 4.381127 4.268781 5.337644 12.507197 4.777165 32 H 2.094276 2.144563 6.874561 10.875767 1.077359 33 H 3.224567 2.146366 6.090647 12.471997 3.140042 34 H 3.485444 5.403593 1.969646 8.146363 4.730511 35 H 5.066953 5.872141 3.314978 10.914744 6.010564 36 H 7.338376 8.950557 3.340400 7.703573 8.570885 37 H 7.580082 9.473912 4.072221 5.620121 8.811787 38 H 8.803275 10.866906 5.823812 3.481324 9.977351 39 H 7.108622 9.366991 4.863135 3.484876 8.240328 40 H 5.531762 7.715493 2.493974 5.633509 6.793865 41 H 3.961066 4.909501 4.921405 10.753546 4.543641 42 H 6.479967 5.762270 8.248538 14.920920 6.357795 43 H 6.052690 5.207259 7.414548 14.633909 6.077606 44 H 3.282531 3.900879 3.766125 10.639259 4.106528 45 H 2.613557 4.194486 2.693535 8.934784 3.810871 46 H 5.620099 7.068690 2.924371 9.528798 6.706995 47 H 6.653026 7.843513 3.440022 10.478654 7.719852 48 H 5.886503 6.798360 4.132628 11.225980 6.767189 11 12 13 14 15 11 C 0.000000 12 C 2.505821 0.000000 13 C 3.436691 1.547750 0.000000 14 C 4.697284 2.529230 1.560505 0.000000 15 C 5.866331 3.896715 2.549651 1.529084 0.000000 16 C 5.366657 2.892072 2.504440 1.499596 2.477603 17 C 7.054042 4.642914 4.772697 3.904397 4.684488 18 C 6.701263 4.262374 4.239104 3.656496 4.326026 19 C 10.728724 8.838113 8.883372 8.881072 9.188906 20 C 7.541613 5.242068 5.250718 4.912425 5.437066 21 C 8.514444 6.297965 6.503140 6.129116 6.727136 22 C 9.470301 7.371767 7.563464 7.319536 7.830066 23 C 9.561525 7.549716 7.586576 7.507690 7.866360 24 C 8.708771 6.698000 6.548927 6.558608 6.802474 25 C 7.664381 5.499118 5.295717 5.200767 5.502179 26 C 3.286864 2.527785 1.517001 2.516411 3.004845 27 C 4.014561 3.634749 2.525226 3.555316 3.568750 28 C 4.596796 4.770705 3.793313 4.696665 4.573144 29 C 4.613195 5.106422 4.334107 5.072741 5.082111 30 C 3.985733 4.385265 3.832459 4.407150 4.703621 31 C 3.270455 3.083498 2.547620 3.134409 3.708935 32 H 3.122457 4.452722 5.121627 6.637359 7.566045 33 H 1.077243 2.825025 3.697241 4.709897 5.896175 34 H 4.693751 2.633290 1.919652 2.484459 3.013982 35 H 4.639583 2.755107 2.157902 1.089704 2.154211 36 H 7.919826 5.583715 5.822735 4.937725 5.690276 37 H 8.678502 6.466946 6.803613 6.302963 7.013557 38 H 10.288909 8.239085 8.527457 8.251551 8.808001 39 H 9.022009 7.149923 6.882375 7.026891 7.135914 40 H 7.134774 5.003552 4.568271 4.567960 4.725986 41 H 4.518465 3.891636 2.720753 3.780548 3.655434 42 H 5.436719 6.153450 5.413440 6.116185 6.038582 43 H 4.444424 5.043752 4.676780 5.095799 5.455111 44 H 2.641904 1.086419 2.182593 2.665259 4.135592 45 H 3.273800 1.087418 2.156915 2.844092 4.210354 46 H 6.177678 4.172186 2.769420 2.157220 1.088321 47 H 6.754690 4.686818 3.498703 2.164049 1.088378 48 H 5.818838 4.236859 2.805646 2.165470 1.088534 16 17 18 19 20 16 C 0.000000 17 C 2.424586 0.000000 18 C 2.222836 1.367291 0.000000 19 C 7.715601 6.597982 5.684370 0.000000 20 C 3.586181 2.530730 1.466041 4.218406 0.000000 21 C 4.712961 3.016746 2.496198 3.708612 1.398682 22 C 5.963566 4.393361 3.763684 2.446823 2.416880 23 C 6.305167 5.195114 4.257133 1.427243 2.791164 24 C 5.520864 4.936575 3.752963 2.446921 2.417255 25 C 4.140432 3.759361 2.478691 3.709624 1.398145 26 C 3.835649 6.192282 5.723703 10.261419 6.736217 27 C 4.828772 7.188918 6.531792 10.537716 7.364947 28 C 6.072308 8.467942 7.876428 11.880730 8.741188 29 C 6.523100 8.911694 8.508562 12.902001 9.519096 30 C 5.829298 8.134612 7.910863 12.685356 9.048009 31 C 4.500250 6.781503 6.560509 11.429454 7.715597 32 H 7.054308 8.487780 7.718814 10.086425 8.021566 33 H 5.477496 7.187920 7.020284 11.443306 8.012640 34 H 2.477466 4.221145 3.210256 7.090791 3.807751 35 H 2.117573 4.259977 4.326557 9.774166 5.690964 36 H 3.479224 1.076134 2.206914 6.597417 2.933433 37 H 4.822878 2.721660 2.721144 4.571244 2.155274 38 H 6.850476 5.052516 4.634798 2.666840 3.396616 39 H 6.157876 5.873937 4.619184 2.667527 3.397015 40 H 3.756124 4.029087 2.676018 4.581245 2.144067 41 H 4.848605 7.103940 6.270346 9.804360 6.922363 42 H 7.580408 9.971594 9.580627 13.924214 10.587542 43 H 6.474585 8.683674 8.601543 13.557947 9.809549 44 H 3.046922 4.663748 4.601120 9.539875 5.746036 45 H 2.628428 3.924860 3.451427 7.856815 4.312435 46 H 2.745618 4.785675 4.141876 8.470136 5.014301 47 H 2.698377 4.527580 4.394154 9.375165 5.557350 48 H 3.427708 5.714789 5.375210 10.148356 6.474517 21 22 23 24 25 21 C 0.000000 22 C 1.381090 0.000000 23 C 2.404327 1.398638 0.000000 24 C 2.782477 2.421294 1.397409 0.000000 25 C 2.409134 2.782526 2.404350 1.382314 0.000000 26 C 8.010533 9.050200 9.001971 7.893410 6.683249 27 C 8.702703 9.616062 9.372034 8.147403 7.055426 28 C 10.079908 10.997708 10.735674 9.492490 8.421172 29 C 10.815640 11.830363 11.696507 10.513010 9.364276 30 C 10.274143 11.382926 11.409802 10.324477 9.093658 31 C 8.917926 10.046222 10.128617 9.093050 7.834279 32 H 8.928271 9.492486 9.225146 8.347935 7.709368 33 H 8.968323 10.020235 10.216906 9.392849 8.266214 34 H 5.147847 6.026268 5.846906 4.711720 3.529273 35 H 6.800257 8.062336 8.377546 7.512479 6.140881 36 H 2.912792 4.236608 5.265951 5.285349 4.290514 37 H 1.080702 2.126615 3.379079 3.863034 3.393159 38 H 2.140446 1.080195 2.151598 3.399226 3.862698 39 H 3.862773 3.399530 2.150575 1.080308 2.141638 40 H 3.386216 3.862217 3.384476 2.137057 1.079726 41 H 8.282768 9.084247 8.707704 7.426586 6.432154 42 H 11.890327 12.896293 12.736552 11.533516 10.404432 43 H 10.984504 12.143565 12.255412 11.220089 9.959347 44 H 6.699434 7.871654 8.210144 7.457780 6.210950 45 H 5.295491 6.344853 6.569182 5.809134 4.644690 46 H 6.366527 7.340551 7.210085 6.054410 4.834585 47 H 6.752340 7.895322 8.038322 7.071951 5.771108 48 H 7.782318 8.868967 8.850727 7.732036 6.462555 26 27 28 29 30 26 C 0.000000 27 C 1.391004 0.000000 28 C 2.398583 1.382534 0.000000 29 C 2.817135 2.425019 1.382168 0.000000 30 C 2.437677 2.783501 2.376961 1.387960 0.000000 31 C 1.390000 2.373285 2.711298 2.385775 1.380294 32 H 5.151000 5.150884 5.732739 6.283792 6.278437 33 H 3.383001 4.290476 4.719269 4.433757 3.549461 34 H 3.181731 3.589970 4.971730 5.853961 5.614960 35 H 2.709141 3.937790 4.876453 4.949235 4.038502 36 H 7.235503 8.257701 9.530027 9.938791 9.113371 37 H 8.315039 9.144788 10.504385 11.125008 10.460779 38 H 10.027701 10.640561 12.023080 12.823484 12.327754 39 H 8.114582 8.186283 9.482991 10.597776 10.549354 40 H 5.861182 6.112904 7.460086 8.458267 8.283952 41 H 2.141286 1.078106 2.142045 3.396467 3.861515 42 H 3.896512 3.396120 2.140215 1.079624 2.158482 43 H 3.400805 3.862782 3.371311 2.159264 1.079852 44 H 2.896077 4.194122 5.172904 5.233680 4.260889 45 H 3.444216 4.433464 5.669620 6.125547 5.452821 46 H 3.358448 3.610194 4.715452 5.484178 5.323601 47 H 3.997295 4.612284 5.524430 5.915270 5.450967 48 H 2.665339 3.040531 3.797131 4.216545 3.951597 31 32 33 34 35 31 C 0.000000 32 H 5.735536 0.000000 33 H 2.926333 4.152085 0.000000 34 H 4.416870 5.373477 5.236863 0.000000 35 H 2.803818 7.009474 4.404265 3.493199 0.000000 36 H 7.763492 9.333789 8.024166 5.257167 5.200445 37 H 9.086297 9.362124 9.030156 5.691070 6.824182 38 H 10.976524 10.301856 10.818200 7.053830 8.934264 39 H 9.390635 8.368528 9.773173 4.975738 8.040473 40 H 7.081667 7.194753 7.748211 2.712260 5.587228 41 H 3.358091 5.070397 4.987525 3.151155 4.413631 42 H 3.376705 6.969410 5.207487 6.903053 5.946836 43 H 2.129178 6.958631 3.781106 6.532806 4.530177 44 H 2.969783 5.152380 2.545681 3.533439 2.453533 45 H 4.131986 4.677691 3.708666 2.392631 3.254042 46 H 4.352325 7.435078 6.384763 2.555583 3.053779 47 H 4.503355 8.581495 6.693821 3.841927 2.510589 48 H 3.200997 7.603314 5.771674 3.656585 2.477936 36 37 38 39 40 36 H 0.000000 37 H 2.271976 0.000000 38 H 4.690014 2.450756 0.000000 39 H 6.299443 4.943305 4.290615 0.000000 40 H 4.762951 4.285085 4.942401 2.467158 0.000000 41 H 8.177177 8.836158 10.132598 7.361455 5.437998 42 H 10.994147 12.203255 13.894187 11.579492 9.479206 43 H 9.609715 11.086298 13.054584 11.498769 9.195679 44 H 5.524660 6.700531 8.673953 8.001984 5.799263 45 H 4.822207 5.476023 7.189512 6.339351 4.298479 46 H 5.803343 6.808978 8.362968 6.276551 3.956506 47 H 5.430946 6.945627 8.822957 7.481919 5.111311 48 H 6.719494 8.075524 9.859259 7.984096 5.616961 41 42 43 44 45 41 H 0.000000 42 H 4.276612 0.000000 43 H 4.940869 2.518011 0.000000 44 H 4.653161 6.243217 4.713337 0.000000 45 H 4.476872 7.182493 6.119531 1.767606 0.000000 46 H 3.370429 6.436046 6.187585 4.650528 4.327447 47 H 4.721387 6.819101 6.078170 4.769671 4.903381 48 H 3.318105 5.105818 4.707166 4.428336 4.775446 46 47 48 46 H 0.000000 47 H 1.769849 0.000000 48 H 1.768559 1.767247 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388409 0.0704059 0.0657569 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.3780721308 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3382310152 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.005692 0.000039 0.000692 Rot= 1.000000 0.000027 -0.000080 0.000132 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39443628. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2253. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2792 837. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2253. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1365 9. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699251 A.U. after 8 cycles NFock= 8 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 -0.000049134 0.000021598 0.000000353 2 9 0.000049238 -0.000081170 0.000031892 3 9 0.000047785 -0.000023402 -0.000025937 4 8 -0.000019074 -0.000103011 0.000076370 5 7 0.000041113 0.000156459 -0.000027561 6 7 0.000014671 -0.000036355 0.000013033 7 7 0.000037146 0.000096833 -0.000020615 8 7 -0.000043332 0.000002889 -0.000025443 9 7 0.000075303 0.000023857 0.000005055 10 6 -0.000044491 -0.000073252 0.000021007 11 6 0.000013207 -0.000050665 0.000017729 12 6 -0.000018558 -0.000089866 0.000004285 13 6 -0.000010460 0.000084270 -0.000044067 14 6 -0.000057133 -0.000044107 -0.000040642 15 6 0.000040689 0.000010504 -0.000001246 16 6 0.000124118 0.000025940 -0.000006343 17 6 0.000020528 0.000038147 -0.000044196 18 6 0.000018438 -0.000044133 0.000029107 19 6 -0.000132408 -0.000080374 0.000017993 20 6 0.000014015 0.000002503 -0.000017394 21 6 -0.000013859 -0.000015299 -0.000058079 22 6 0.000066322 -0.000025212 0.000032382 23 6 0.000027129 0.000038463 -0.000027700 24 6 0.000027567 -0.000021777 0.000045685 25 6 -0.000047992 0.000050074 0.000012951 26 6 -0.000073434 0.000024546 0.000010086 27 6 0.000002205 0.000012990 -0.000063064 28 6 -0.000039805 0.000013515 0.000093826 29 6 -0.000027502 0.000006642 -0.000012910 30 6 0.000022477 -0.000004188 -0.000036946 31 6 0.000007147 0.000021822 0.000091245 32 1 0.000000560 -0.000004407 -0.000009904 33 1 -0.000020405 -0.000029231 -0.000027444 34 1 0.000037846 0.000016627 0.000019184 35 1 -0.000004253 0.000055957 -0.000008896 36 1 -0.000000873 0.000013883 -0.000018468 37 1 0.000000285 -0.000013473 0.000002635 38 1 0.000008440 -0.000003498 -0.000015514 39 1 -0.000021064 0.000002306 0.000007506 40 1 -0.000012536 -0.000004743 0.000010696 41 1 0.000004200 -0.000008606 -0.000026298 42 1 -0.000005634 0.000004015 0.000000263 43 1 0.000005234 0.000002370 0.000004981 44 1 -0.000002486 0.000012945 0.000003104 45 1 -0.000002750 0.000018265 0.000003517 46 1 -0.000026294 -0.000010433 -0.000010233 47 1 -0.000026603 -0.000003437 -0.000006315 48 1 -0.000005582 0.000013221 0.000020331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156459 RMS 0.000040268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000233717 RMS 0.000035890 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= -4.52D-06 DEPred=-5.22D-06 R= 8.67D-01 TightC=F SS= 1.41D+00 RLast= 2.23D-02 DXNew= 1.7838D-01 6.6918D-02 Trust test= 8.67D-01 RLast= 2.23D-02 DXMaxT set to 1.06D-01 ITU= 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00190 0.00380 0.00407 0.00771 0.00890 Eigenvalues --- 0.01061 0.01219 0.01394 0.01674 0.01730 Eigenvalues --- 0.01794 0.01823 0.01848 0.01928 0.02110 Eigenvalues --- 0.02123 0.02183 0.02190 0.02191 0.02225 Eigenvalues --- 0.02227 0.02236 0.02253 0.02257 0.02262 Eigenvalues --- 0.02267 0.02281 0.02298 0.02304 0.02316 Eigenvalues --- 0.02317 0.02330 0.02416 0.02493 0.02551 Eigenvalues --- 0.02609 0.03576 0.04554 0.04934 0.05176 Eigenvalues --- 0.05458 0.05633 0.05697 0.05912 0.05948 Eigenvalues --- 0.07072 0.07888 0.08078 0.09652 0.12772 Eigenvalues --- 0.15820 0.15861 0.15958 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16009 0.16032 0.16066 0.16162 0.16996 Eigenvalues --- 0.18975 0.19369 0.20839 0.22019 0.22387 Eigenvalues --- 0.22471 0.22932 0.23431 0.23534 0.23801 Eigenvalues --- 0.24112 0.24513 0.24594 0.24992 0.24997 Eigenvalues --- 0.24998 0.25117 0.25590 0.26085 0.26619 Eigenvalues --- 0.28867 0.29277 0.29511 0.30019 0.31061 Eigenvalues --- 0.31099 0.33534 0.34778 0.34892 0.34976 Eigenvalues --- 0.35045 0.35095 0.35418 0.35486 0.35831 Eigenvalues --- 0.35949 0.35977 0.35996 0.36021 0.36037 Eigenvalues --- 0.36221 0.36311 0.36410 0.36479 0.37842 Eigenvalues --- 0.38652 0.39973 0.41263 0.42168 0.42919 Eigenvalues --- 0.43569 0.44143 0.45371 0.46101 0.46452 Eigenvalues --- 0.47285 0.47426 0.47482 0.47914 0.48246 Eigenvalues --- 0.48405 0.48881 0.49796 0.50105 0.53110 Eigenvalues --- 0.53279 0.53576 0.54536 0.56773 0.60228 Eigenvalues --- 0.64332 0.66948 1.28558 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.43338524D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.32419 -0.10815 0.70626 -0.41688 -0.20314 RFO-DIIS coefs: -0.31882 0.00747 0.01374 0.04270 -0.04737 Iteration 1 RMS(Cart)= 0.00446050 RMS(Int)= 0.00000687 Iteration 2 RMS(Cart)= 0.00001267 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27227 0.00000 0.00009 -0.00014 -0.00005 3.27222 R2 3.23583 -0.00002 -0.00016 0.00008 -0.00008 3.23575 R3 2.56308 -0.00005 0.00001 -0.00003 -0.00002 2.56306 R4 2.53853 0.00006 -0.00018 0.00009 -0.00009 2.53844 R5 2.65371 0.00008 -0.00025 0.00014 -0.00012 2.65359 R6 1.83705 0.00000 -0.00008 0.00006 -0.00003 1.83702 R7 2.54840 -0.00002 0.00044 -0.00049 -0.00005 2.54835 R8 2.53808 -0.00003 -0.00012 0.00020 0.00008 2.53816 R9 2.72445 0.00006 -0.00011 0.00004 -0.00007 2.72438 R10 2.49229 -0.00002 0.00005 -0.00007 -0.00002 2.49227 R11 2.56242 0.00005 -0.00004 0.00007 0.00003 2.56245 R12 2.49061 0.00003 0.00039 -0.00045 -0.00006 2.49055 R13 2.45917 0.00000 -0.00002 0.00006 0.00003 2.45921 R14 2.60063 0.00002 0.00007 -0.00001 0.00005 2.60069 R15 2.19065 0.00004 0.00004 -0.00000 0.00003 2.19068 R16 2.03591 -0.00001 0.00016 -0.00017 -0.00000 2.03591 R17 2.03569 0.00002 -0.00002 0.00002 0.00000 2.03570 R18 2.92482 -0.00001 -0.00009 0.00015 0.00006 2.92488 R19 2.05304 0.00001 -0.00008 0.00006 -0.00002 2.05302 R20 2.05492 -0.00000 0.00002 0.00002 0.00004 2.05496 R21 2.94893 -0.00005 0.00039 -0.00025 0.00014 2.94907 R22 2.86672 -0.00007 0.00059 -0.00056 0.00002 2.86674 R23 2.88955 0.00000 -0.00006 0.00003 -0.00003 2.88952 R24 2.83382 -0.00005 0.00017 -0.00022 -0.00005 2.83377 R25 2.05924 0.00004 -0.00011 0.00010 -0.00001 2.05923 R26 2.05663 -0.00001 0.00002 -0.00003 -0.00002 2.05661 R27 2.05674 0.00002 -0.00017 0.00014 -0.00003 2.05671 R28 2.05703 -0.00002 0.00010 -0.00009 0.00001 2.05704 R29 2.58381 0.00001 0.00004 0.00002 0.00006 2.58387 R30 2.03360 -0.00002 0.00006 -0.00009 -0.00003 2.03357 R31 2.77042 0.00004 -0.00009 0.00019 0.00010 2.77052 R32 2.69710 0.00000 -0.00023 0.00013 -0.00009 2.69700 R33 2.64313 -0.00001 0.00025 -0.00014 0.00011 2.64323 R34 2.64211 -0.00004 0.00035 -0.00026 0.00009 2.64220 R35 2.60988 0.00005 -0.00027 0.00021 -0.00006 2.60983 R36 2.04223 -0.00000 -0.00005 0.00000 -0.00005 2.04218 R37 2.64304 -0.00006 0.00037 -0.00030 0.00007 2.64311 R38 2.04127 -0.00002 0.00006 -0.00006 -0.00000 2.04127 R39 2.64072 -0.00003 0.00016 -0.00018 -0.00001 2.64071 R40 2.61219 0.00006 -0.00024 0.00023 -0.00001 2.61219 R41 2.04149 -0.00002 0.00010 -0.00010 0.00001 2.04149 R42 2.04039 -0.00001 -0.00003 -0.00003 -0.00006 2.04033 R43 2.62862 0.00002 0.00015 -0.00010 0.00005 2.62866 R44 2.62672 -0.00013 0.00004 -0.00016 -0.00012 2.62660 R45 2.61261 -0.00004 0.00021 -0.00018 0.00004 2.61265 R46 2.03732 -0.00000 -0.00007 0.00006 -0.00000 2.03732 R47 2.61192 0.00003 0.00007 -0.00000 0.00007 2.61199 R48 2.62286 -0.00001 -0.00005 0.00003 -0.00002 2.62284 R49 2.04019 0.00000 0.00005 -0.00003 0.00002 2.04021 R50 2.60838 0.00002 0.00001 0.00000 0.00001 2.60839 R51 2.04063 -0.00000 -0.00000 -0.00001 -0.00001 2.04062 A1 1.56204 -0.00003 0.00021 -0.00024 -0.00003 1.56201 A2 1.85594 0.00005 -0.00036 0.00052 0.00015 1.85610 A3 1.91568 0.00004 -0.00097 0.00094 -0.00002 1.91565 A4 2.12687 -0.00003 0.00091 -0.00082 0.00009 2.12696 A5 2.23809 -0.00001 0.00011 -0.00016 -0.00005 2.23804 A6 1.78444 -0.00004 0.00182 -0.00178 0.00004 1.78448 A7 1.78527 -0.00006 0.00142 -0.00139 0.00003 1.78530 A8 1.95834 -0.00000 -0.00020 0.00020 0.00001 1.95834 A9 2.01191 0.00005 -0.00202 0.00198 -0.00004 2.01187 A10 2.12102 -0.00002 0.00102 -0.00102 -0.00000 2.12101 A11 2.15023 -0.00003 0.00100 -0.00096 0.00004 2.15027 A12 1.92745 0.00001 -0.00025 0.00024 -0.00001 1.92744 A13 2.13888 -0.00003 -0.00012 0.00017 0.00005 2.13893 A14 2.21678 0.00002 0.00036 -0.00041 -0.00004 2.21674 A15 1.97187 -0.00001 -0.00039 0.00036 -0.00003 1.97184 A16 1.87907 -0.00001 0.00041 -0.00061 -0.00020 1.87887 A17 1.88481 0.00001 0.00049 -0.00007 0.00043 1.88524 A18 1.93181 -0.00001 -0.00039 0.00008 -0.00032 1.93149 A19 1.89562 0.00003 0.00016 0.00012 0.00028 1.89590 A20 1.89901 -0.00001 -0.00026 0.00011 -0.00015 1.89886 A21 1.91423 0.00000 0.00000 0.00037 0.00038 1.91461 A22 1.92808 -0.00001 -0.00023 0.00015 -0.00009 1.92800 A23 1.86637 0.00009 0.00071 -0.00016 0.00055 1.86691 A24 1.90101 0.00004 -0.00036 0.00019 -0.00017 1.90085 A25 1.93960 -0.00006 -0.00055 0.00004 -0.00051 1.93910 A26 1.91459 -0.00006 0.00044 -0.00059 -0.00015 1.91444 A27 1.94118 0.00003 -0.00041 0.00028 -0.00013 1.94105 A28 1.91703 -0.00002 -0.00042 -0.00001 -0.00043 1.91659 A29 1.87969 -0.00003 0.00049 -0.00042 0.00007 1.87976 A30 1.91595 0.00000 0.00039 -0.00001 0.00038 1.91633 A31 1.91198 -0.00000 -0.00011 0.00013 0.00002 1.91200 A32 1.89718 0.00002 0.00007 0.00001 0.00008 1.89727 A33 1.91754 0.00004 -0.00014 0.00025 0.00011 1.91764 A34 1.92692 0.00000 -0.00023 0.00016 -0.00006 1.92686 A35 1.92873 -0.00003 0.00026 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2.09008 0.00001 -0.00008 0.00012 0.00003 2.09011 A55 2.10038 0.00000 -0.00020 0.00014 -0.00006 2.10032 A56 2.09270 -0.00001 0.00029 -0.00026 0.00003 2.09273 A57 2.09368 -0.00001 -0.00018 0.00015 -0.00003 2.09366 A58 2.09532 0.00003 -0.00005 0.00013 0.00008 2.09541 A59 2.09418 -0.00002 0.00023 -0.00028 -0.00006 2.09412 A60 2.09013 0.00001 -0.00017 0.00017 0.00000 2.09013 A61 2.09268 -0.00001 0.00031 -0.00024 0.00006 2.09275 A62 2.10037 -0.00000 -0.00014 0.00007 -0.00007 2.10030 A63 2.10784 0.00002 0.00000 0.00012 0.00012 2.10796 A64 2.08174 -0.00002 0.00026 -0.00022 0.00004 2.08178 A65 2.09358 -0.00000 -0.00026 0.00010 -0.00016 2.09342 A66 2.10274 0.00020 0.00026 0.00006 0.00032 2.10306 A67 2.13551 -0.00023 -0.00004 -0.00029 -0.00033 2.13518 A68 2.04491 0.00003 -0.00022 0.00023 0.00001 2.04493 A69 2.08954 -0.00003 0.00017 -0.00015 0.00002 2.08955 A70 2.08988 0.00004 -0.00022 0.00019 -0.00003 2.08985 A71 2.10377 -0.00001 0.00005 -0.00004 0.00001 2.10378 A72 2.06896 -0.00002 0.00014 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0.00575 0.00001 -0.00019 0.00035 0.00015 0.00590 D25 3.13417 0.00002 -0.00042 0.00036 -0.00007 3.13410 D26 -0.00627 0.00001 -0.00020 0.00055 0.00034 -0.00593 D27 -3.14016 0.00002 -0.00167 0.00120 -0.00047 -3.14063 D28 0.01078 -0.00001 -0.00015 -0.00014 -0.00030 0.01048 D29 -3.13946 -0.00000 0.00017 -0.00002 0.00015 -3.13932 D30 1.24363 0.00005 0.00185 0.00026 0.00210 1.24573 D31 -2.92750 0.00006 0.00134 0.00079 0.00212 -2.92538 D32 -0.81631 -0.00003 0.00131 0.00020 0.00150 -0.81480 D33 -2.93081 0.00002 0.00182 -0.00023 0.00159 -2.92922 D34 -0.81875 0.00003 0.00131 0.00030 0.00161 -0.81714 D35 1.29244 -0.00006 0.00128 -0.00029 0.00099 1.29344 D36 -0.84710 0.00002 0.00137 0.00003 0.00139 -0.84570 D37 1.26496 0.00004 0.00085 0.00056 0.00141 1.26637 D38 -2.90703 -0.00005 0.00082 -0.00003 0.00079 -2.90624 D39 -0.97758 -0.00003 0.00094 0.00019 0.00114 -0.97644 D40 1.14703 -0.00002 0.00087 0.00036 0.00123 1.14827 D41 -3.07277 -0.00002 0.00101 0.00013 0.00114 -3.07163 D42 -3.08113 -0.00005 0.00131 -0.00048 0.00083 -3.08030 D43 -0.95652 -0.00004 0.00124 -0.00031 0.00093 -0.95559 D44 1.10686 -0.00005 0.00138 -0.00055 0.00084 1.10770 D45 1.07561 0.00004 0.00194 -0.00028 0.00166 1.07727 D46 -3.08297 0.00005 0.00187 -0.00011 0.00176 -3.08121 D47 -1.01959 0.00004 0.00201 -0.00035 0.00166 -1.01792 D48 0.08368 -0.00001 -0.00041 -0.00042 -0.00083 0.08285 D49 -3.06425 -0.00001 -0.00066 -0.00010 -0.00076 -3.06500 D50 2.17236 0.00001 -0.00028 -0.00004 -0.00032 2.17204 D51 -0.97556 0.00002 -0.00053 0.00028 -0.00025 -0.97581 D52 -2.00763 -0.00001 -0.00079 -0.00017 -0.00096 -2.00859 D53 1.12763 -0.00001 -0.00104 0.00015 -0.00089 1.12675 D54 1.01770 0.00001 0.00002 0.00075 0.00077 1.01847 D55 3.11205 0.00002 -0.00015 0.00095 0.00081 3.11286 D56 -1.07503 0.00000 -0.00006 0.00080 0.00074 -1.07429 D57 -1.10754 0.00001 0.00056 0.00058 0.00115 -1.10639 D58 0.98682 0.00002 0.00039 0.00079 0.00118 0.98800 D59 3.08292 0.00001 0.00048 0.00063 0.00111 3.08403 D60 3.09365 -0.00001 0.00031 0.00049 0.00080 3.09445 D61 -1.09518 -0.00000 0.00014 0.00070 0.00083 -1.09435 D62 1.00093 -0.00001 0.00022 0.00054 0.00076 1.00169 D63 2.29715 -0.00002 -0.00399 0.00064 -0.00335 2.29380 D64 -0.85287 -0.00003 -0.00239 -0.00007 -0.00246 -0.85533 D65 -1.84642 0.00001 -0.00452 0.00098 -0.00354 -1.84996 D66 1.28675 -0.00000 -0.00293 0.00027 -0.00266 1.28409 D67 0.24463 0.00002 -0.00438 0.00114 -0.00324 0.24139 D68 -2.90539 0.00000 -0.00279 0.00044 -0.00235 -2.90774 D69 -0.01027 0.00000 0.00044 -0.00033 0.00011 -0.01016 D70 3.14069 -0.00000 0.00009 -0.00046 -0.00037 3.14033 D71 3.11220 0.00000 0.00055 0.00014 0.00069 3.11289 D72 -0.02002 0.00000 0.00020 0.00001 0.00021 -0.01981 D73 2.93117 0.00003 0.00794 0.00085 0.00878 2.93995 D74 -0.20944 0.00003 0.00798 0.00087 0.00885 -0.20059 D75 -0.22026 0.00003 0.00831 0.00098 0.00929 -0.21097 D76 2.92232 0.00003 0.00835 0.00101 0.00935 2.93168 D77 3.13632 -0.00000 0.00055 0.00007 0.00062 3.13695 D78 -0.02030 0.00000 0.00122 -0.00002 0.00120 -0.01910 D79 -0.00625 0.00000 0.00051 0.00005 0.00056 -0.00569 D80 3.12032 0.00001 0.00118 -0.00005 0.00113 3.12145 D81 -3.13935 0.00000 -0.00058 0.00006 -0.00052 -3.13987 D82 -0.00454 -0.00000 -0.00043 -0.00004 -0.00047 -0.00501 D83 0.00321 0.00000 -0.00054 0.00008 -0.00046 0.00275 D84 3.13802 -0.00000 -0.00039 -0.00002 -0.00041 3.13761 D85 0.00510 -0.00000 -0.00013 -0.00017 -0.00030 0.00480 D86 3.13872 0.00000 0.00016 -0.00010 0.00006 3.13878 D87 -3.12164 -0.00001 -0.00080 -0.00007 -0.00087 -3.12252 D88 0.01197 -0.00000 -0.00051 -0.00000 -0.00051 0.01146 D89 3.13818 0.00001 0.00003 0.00008 0.00011 3.13829 D90 -0.00088 0.00001 -0.00022 0.00016 -0.00006 -0.00094 D91 0.00453 0.00000 -0.00026 0.00001 -0.00025 0.00428 D92 -3.13453 -0.00000 -0.00051 0.00009 -0.00042 -3.13495 D93 -3.14117 -0.00000 -0.00006 0.00005 -0.00001 -3.14118 D94 0.00296 -0.00000 -0.00006 0.00001 -0.00005 0.00291 D95 -0.00212 -0.00000 0.00019 -0.00003 0.00016 -0.00195 D96 -3.14117 0.00000 0.00019 -0.00006 0.00013 -3.14105 D97 0.00092 -0.00000 0.00019 -0.00010 0.00010 0.00102 D98 -3.13385 0.00000 0.00004 0.00001 0.00005 -3.13380 D99 3.13996 -0.00000 0.00020 -0.00006 0.00014 3.14010 D100 0.00520 0.00000 0.00004 0.00004 0.00009 0.00528 D101 3.13357 0.00000 0.00001 0.00019 0.00020 3.13377 D102 -0.01067 0.00000 0.00007 0.00011 0.00018 -0.01049 D103 -0.00201 0.00000 0.00025 -0.00011 0.00013 -0.00188 D104 3.13693 0.00000 0.00031 -0.00019 0.00012 3.13705 D105 0.02943 -0.00002 -0.00017 -0.00034 -0.00052 0.02891 D106 -3.13408 0.00000 -0.00037 0.00018 -0.00019 -3.13427 D107 -3.11830 -0.00002 -0.00041 -0.00003 -0.00045 -3.11875 D108 0.00138 0.00000 -0.00061 0.00049 -0.00012 0.00126 D109 -3.14129 -0.00000 -0.00010 0.00004 -0.00005 -3.14134 D110 -0.00081 -0.00001 0.00036 -0.00042 -0.00006 -0.00086 D111 0.00298 -0.00000 -0.00016 0.00012 -0.00004 0.00294 D112 -3.13972 -0.00001 0.00030 -0.00034 -0.00004 -3.13976 D113 -3.13844 0.00000 -0.00016 0.00011 -0.00004 -3.13849 D114 -0.00175 0.00000 0.00026 -0.00022 0.00004 -0.00172 D115 0.00426 0.00001 -0.00062 0.00058 -0.00004 0.00422 D116 3.14095 0.00001 -0.00020 0.00024 0.00004 3.14099 D117 -0.00478 0.00000 0.00026 -0.00020 0.00006 -0.00472 D118 3.13362 0.00000 0.00045 -0.00030 0.00015 3.13377 D119 -3.14140 0.00000 -0.00016 0.00014 -0.00003 -3.14143 D120 -0.00301 0.00000 0.00003 0.00004 0.00007 -0.00294 D121 3.12196 0.00001 0.00016 0.00018 0.00034 3.12230 D122 0.00207 -0.00000 0.00036 -0.00033 0.00003 0.00209 D123 -0.01651 0.00001 -0.00002 0.00028 0.00025 -0.01626 D124 -3.13640 -0.00001 0.00017 -0.00024 -0.00006 -3.13646 Item Value Threshold Converged? Maximum Force 0.000234 0.000002 NO RMS Force 0.000036 0.000001 NO Maximum Displacement 0.024213 0.000006 NO RMS Displacement 0.004461 0.000004 NO Predicted change in Energy=-1.320156D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900280 8.106675 6.705523 2 9 0 -1.705579 11.025021 3.031919 3 9 0 2.321590 9.181732 -0.075983 4 8 0 1.179428 8.317107 4.487315 5 7 0 1.077751 11.285135 4.983062 6 7 0 2.361114 11.071378 5.337762 7 7 0 2.159430 13.023453 4.218046 8 7 0 -0.479986 7.323998 6.510688 9 7 0 3.573091 4.010190 12.028798 10 6 0 2.965684 12.140891 4.858164 11 6 0 0.978777 12.445729 4.314299 12 6 0 0.045135 10.312254 5.239290 13 6 0 0.064121 9.132809 4.237204 14 6 0 -1.255908 8.315163 4.393362 15 6 0 -1.254840 7.084170 3.486334 16 6 0 -1.426349 7.893106 5.822181 17 6 0 -2.168697 7.379919 8.072464 18 6 0 -0.876389 7.029646 7.795294 19 6 0 2.818016 4.520999 11.312684 20 6 0 0.069394 6.386517 8.712525 21 6 0 -0.201938 6.286327 10.081032 22 6 0 0.692885 5.673783 10.936258 23 6 0 1.888367 5.151307 10.432146 24 6 0 2.172839 5.249332 9.067522 25 6 0 1.268194 5.861516 8.220392 26 6 0 0.191065 9.630797 2.809890 27 6 0 1.221906 9.177679 1.993185 28 6 0 1.317017 9.635075 0.691956 29 6 0 0.419653 10.537398 0.152475 30 6 0 -0.610813 10.999743 0.959183 31 6 0 -0.703106 10.540333 2.257508 32 1 0 4.025240 12.291929 4.981553 33 1 0 0.041249 12.819696 3.937942 34 1 0 1.001087 7.859499 5.326236 35 1 0 -2.084460 8.968298 4.120679 36 1 0 -2.724928 7.239023 8.982840 37 1 0 -1.113533 6.701443 10.486658 38 1 0 0.477087 5.602775 11.992291 39 1 0 3.096360 4.844892 8.679437 40 1 0 1.481606 5.932514 7.164384 41 1 0 1.941566 8.474662 2.380693 42 1 0 0.529820 10.870067 -0.868704 43 1 0 -1.337949 11.710667 0.595960 44 1 0 -0.909965 10.828893 5.205324 45 1 0 0.195145 9.918685 6.241847 46 1 0 -0.401415 6.451429 3.722405 47 1 0 -2.167748 6.508528 3.626935 48 1 0 -1.190095 7.380827 2.441001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841427 0.000000 3 F 8.626268 5.410625 0.000000 4 O 4.648521 4.215950 4.782865 0.000000 5 N 5.375334 3.409039 5.618307 3.010862 0.000000 6 N 6.192133 4.675153 5.734193 3.115390 1.348527 7 N 7.480837 4.509870 5.764009 4.814832 2.185641 8 N 2.551150 5.225082 7.394879 2.798921 4.522255 9 N 9.328611 12.570443 13.222587 9.008503 10.430433 10 C 7.355078 5.138194 5.789411 4.236693 2.076586 11 C 6.292251 3.296768 5.633063 4.137115 1.343138 12 C 3.961046 2.906117 5.891728 2.415098 1.441682 13 C 3.991644 2.857449 4.868485 1.404220 2.493243 14 C 2.844910 3.065788 5.790033 2.437148 3.822884 15 C 3.757149 3.992489 5.466326 2.906503 5.032821 16 C 1.731583 4.203857 7.106049 2.958330 4.298895 17 C 1.712284 6.237655 9.476624 4.994152 5.944287 18 C 2.538450 6.272186 8.764448 4.102032 5.462280 19 C 8.172021 11.460204 12.315462 7.980042 9.425824 20 C 3.975672 7.545563 9.493339 4.776165 6.238761 21 C 4.689220 8.625900 10.858937 6.109166 7.253619 22 C 6.060439 9.842101 11.671668 6.986613 8.189990 23 C 6.749302 10.108428 11.262895 6.772438 8.244602 24 C 6.283310 9.210277 9.954375 5.601464 7.369732 25 C 4.971091 7.900972 8.997962 4.469191 6.319194 26 C 5.201472 2.364405 3.615116 2.348701 2.871536 27 C 6.351819 3.614113 2.343241 2.638763 3.660808 28 C 7.502306 4.067366 1.343286 4.020040 4.603644 29 C 7.737752 3.611867 2.346782 4.929278 4.932217 30 C 6.828757 2.344225 3.602183 4.780085 4.373134 31 C 5.525857 1.356314 4.054598 3.668611 3.339884 32 H 8.273528 6.184531 6.176926 4.913464 3.114696 33 H 6.206824 2.663296 5.877613 4.676598 2.126380 34 H 4.145382 4.755045 5.716292 0.972111 3.443635 35 H 2.844182 2.357765 6.088580 3.348348 4.013853 36 H 2.443305 7.126451 10.550058 6.051116 6.843217 37 H 4.411817 8.638112 11.380742 6.622700 7.490096 38 H 6.754705 10.698273 12.722200 8.011588 9.043191 39 H 7.106002 9.651273 9.801318 5.771031 7.695109 40 H 4.913091 7.291710 7.980345 3.597818 5.794119 41 H 6.502541 4.497788 2.584497 2.245781 3.926482 42 H 8.761896 4.498431 2.586372 5.968796 5.892000 43 H 7.263360 2.557179 4.498805 5.744221 5.026266 44 H 3.690857 2.322747 6.406894 3.345171 2.051481 45 H 3.616633 3.891063 6.706702 2.571429 2.056872 46 H 4.228848 4.805762 5.412676 2.562207 5.209789 47 H 3.545191 4.578903 6.404044 3.900615 5.931975 48 H 4.651637 3.727607 4.680855 3.267822 5.181585 6 7 8 9 10 6 N 0.000000 7 N 2.259433 0.000000 8 N 4.846696 6.686293 0.000000 9 N 9.803021 12.010212 7.606464 0.000000 10 C 1.318854 1.355991 6.148653 10.857957 0.000000 11 C 2.201630 1.317942 5.760577 11.721872 2.082431 12 C 2.439207 3.586612 3.289663 9.912614 3.466811 13 C 3.200854 4.419028 2.955770 9.963083 4.225307 14 C 4.644509 5.819215 2.463236 10.007592 5.716124 15 C 5.692166 6.889683 3.131235 10.282605 6.727940 16 C 4.967993 6.461542 1.301357 8.865299 6.185706 17 C 6.451718 8.089419 2.300873 7.744403 7.704573 18 C 5.732058 7.611742 1.376223 6.843795 7.036553 19 C 8.877833 11.093211 6.464734 1.159259 9.987261 20 C 6.211999 8.283569 2.455356 5.377777 7.507157 21 C 7.208645 9.237940 3.728462 4.819277 8.460975 22 C 7.953627 10.064928 4.866673 3.500967 9.161459 23 C 7.824544 10.032906 5.070259 2.586452 9.004675 24 C 6.916847 9.162671 4.228371 3.502190 8.114239 25 C 6.053651 8.252661 2.849224 4.821194 7.322335 26 C 3.629673 4.167431 4.412203 11.314486 4.265502 27 C 4.008752 4.540808 5.171113 11.530158 4.475432 28 C 4.973593 4.962266 6.513673 12.855084 5.133664 29 C 5.562518 5.073082 7.180680 13.913865 5.585424 30 C 5.292395 4.731791 6.659387 13.743918 5.412541 31 C 4.377148 4.266581 5.337052 12.506267 4.773387 32 H 2.094265 2.144601 6.878638 10.883718 1.077356 33 H 3.224576 2.146315 6.090436 12.471698 3.140049 34 H 3.487976 5.407057 1.970601 8.145963 4.733819 35 H 5.066297 5.870636 3.315147 10.914626 6.009425 36 H 7.337667 8.945381 3.340437 7.705080 8.568799 37 H 7.594777 9.485547 4.073978 5.620096 8.826526 38 H 8.816912 10.878218 5.824652 3.481795 9.991789 39 H 7.104682 9.363263 4.862066 3.484569 8.237160 40 H 5.524310 7.708551 2.492266 5.633130 6.787126 41 H 3.957678 4.910686 4.923901 10.755431 4.541797 42 H 6.474132 5.759143 8.249226 14.921962 6.351806 43 H 6.047847 5.203324 7.413702 14.633026 6.072292 44 H 3.282727 3.900256 3.764724 10.637307 4.106399 45 H 2.614860 4.194493 2.694527 8.933623 3.811649 46 H 5.620042 7.070720 2.922682 9.526411 6.708001 47 H 6.652604 7.843350 3.439413 10.478083 7.719558 48 H 5.884087 6.798267 4.131565 11.223857 6.765455 11 12 13 14 15 11 C 0.000000 12 C 2.505796 0.000000 13 C 3.437730 1.547782 0.000000 14 C 4.696982 2.529165 1.560578 0.000000 15 C 5.866932 3.896578 2.549585 1.529067 0.000000 16 C 5.365139 2.890900 2.504099 1.499568 2.477897 17 C 7.049314 4.639668 4.771511 3.904313 4.685637 18 C 6.700218 4.261206 4.238851 3.656464 4.325891 19 C 10.731334 8.838191 8.883420 8.880854 9.187478 20 C 7.542243 5.241695 5.250776 4.912359 5.436303 21 C 8.519832 6.301715 6.505657 6.129978 6.725712 22 C 9.475829 7.374988 7.565549 7.320122 7.828423 23 C 9.563682 7.549745 7.586669 7.507555 7.865115 24 C 8.706724 6.694450 6.546759 6.557698 6.801858 25 C 7.661148 5.494717 5.293103 5.199773 5.501990 26 C 3.287488 2.527382 1.517014 2.516348 3.005583 27 C 4.015823 3.634453 2.525490 3.555889 3.570231 28 C 4.597342 4.770168 3.793521 4.697075 4.574944 29 C 4.612496 5.105549 4.334084 5.072569 5.083633 30 C 3.984279 4.384316 3.832284 4.406439 4.704570 31 C 3.269504 3.082678 2.547343 3.133503 3.709378 32 H 3.122471 4.452728 5.120993 6.637105 7.565427 33 H 1.077244 2.825029 3.699084 4.709654 5.897462 34 H 4.696597 2.633897 1.919691 2.484333 3.012571 35 H 4.638258 2.755482 2.158018 1.089697 2.154207 36 H 7.913437 5.579620 5.821192 4.937550 5.691811 37 H 8.687497 6.474206 6.808384 6.304968 7.012203 38 H 10.297052 8.244319 8.530713 8.252518 8.805987 39 H 9.017279 7.143993 6.878527 7.025344 7.135519 40 H 7.127257 4.995154 4.562843 4.566133 4.726786 41 H 4.520528 3.891629 2.721138 3.781550 3.656901 42 H 5.435788 6.152533 5.413431 6.116019 6.040230 43 H 4.442249 5.042717 4.676517 5.094746 5.455790 44 H 2.641104 1.086409 2.182384 2.664169 4.134830 45 H 3.273450 1.087438 2.157166 2.844949 4.210676 46 H 6.179555 4.172088 2.769754 2.157278 1.088313 47 H 6.754514 4.686670 3.498645 2.163977 1.088363 48 H 5.819492 4.236682 2.805145 2.165416 1.088539 16 17 18 19 20 16 C 0.000000 17 C 2.424504 0.000000 18 C 2.222880 1.367324 0.000000 19 C 7.715657 6.598466 5.684538 0.000000 20 C 3.586244 2.530924 1.466094 4.218520 0.000000 21 C 4.713676 3.016361 2.496399 3.708567 1.398739 22 C 5.964087 4.393276 3.763860 2.446792 2.416965 23 C 6.305283 5.195631 4.257349 1.427193 2.791327 24 C 5.520501 4.937457 3.753115 2.446932 2.417373 25 C 4.139968 3.760273 2.478804 3.709610 1.398192 26 C 3.835295 6.191092 5.723609 10.261989 6.736561 27 C 4.829554 7.189282 6.533097 10.539701 7.366709 28 C 6.072867 8.468048 7.877608 11.883040 8.742953 29 C 6.522696 8.910413 8.508627 12.903467 9.519819 30 C 5.827953 8.131968 7.909780 12.685660 9.047588 31 C 4.498642 6.778634 6.559117 11.429212 7.714803 32 H 7.055220 8.488018 7.722353 10.095938 8.027625 33 H 5.474987 7.181178 7.017543 11.444022 8.011444 34 H 2.477809 4.221291 3.210891 7.091147 3.808501 35 H 2.117606 4.259888 4.326731 9.774337 5.691197 36 H 3.479066 1.076117 2.207080 6.598489 2.933952 37 H 4.824445 2.720668 2.721653 4.570966 2.155468 38 H 6.851201 5.052075 4.634937 2.666844 3.396665 39 H 6.157144 5.874998 4.619263 2.667653 3.397091 40 H 3.755214 4.030423 2.676170 4.581131 2.144109 41 H 4.850247 7.105560 6.272706 9.807144 6.925133 42 H 7.580028 9.970337 9.580768 13.925972 10.588397 43 H 6.472633 8.680072 8.599733 13.557712 9.808457 44 H 3.044012 4.658361 4.598190 9.538722 5.744067 45 H 2.628371 3.922275 3.450787 7.856707 4.312339 46 H 2.745538 4.786272 4.141058 8.467800 5.012701 47 H 2.699228 4.530127 4.394814 9.374372 5.557240 48 H 3.427918 5.715858 5.374959 10.146444 6.473560 21 22 23 24 25 21 C 0.000000 22 C 1.381061 0.000000 23 C 2.404355 1.398673 0.000000 24 C 2.782468 2.421280 1.397403 0.000000 25 C 2.409094 2.782473 2.404344 1.382310 0.000000 26 C 8.013079 9.052494 9.002525 7.891934 6.681409 27 C 8.706349 9.619548 9.374002 8.147541 7.055295 28 C 10.083456 11.001232 10.737874 9.493012 8.421371 29 C 10.818236 11.832979 11.697809 10.512628 9.363502 30 C 10.275778 11.384530 11.409959 10.322844 9.091601 31 C 8.919376 10.047527 10.128279 9.090766 7.831560 32 H 8.940972 9.505944 9.233834 8.350132 7.709838 33 H 8.971155 10.023230 10.217179 9.389711 8.262024 34 H 5.150750 6.028656 5.847384 4.709904 3.526957 35 H 6.801666 8.063473 8.377792 7.511761 6.140035 36 H 2.911896 4.236422 5.267024 5.287170 4.292304 37 H 1.080676 2.126352 3.378949 3.863006 3.393238 38 H 2.140380 1.080193 2.151647 3.399231 3.862644 39 H 3.862767 3.399558 2.150611 1.080311 2.141597 40 H 3.386198 3.862131 3.384378 2.136931 1.079694 41 H 8.287258 9.088554 8.710535 7.427645 6.433043 42 H 11.892975 12.899034 12.738096 11.533462 10.403963 43 H 10.985472 12.144547 12.254995 11.217925 9.956732 44 H 6.701399 7.873239 8.208856 7.453305 6.205630 45 H 5.300098 6.348577 6.569133 5.805046 4.639687 46 H 6.363897 7.337704 7.207916 6.053271 4.833992 47 H 6.750493 7.893429 8.037725 7.072924 5.772709 48 H 7.781032 8.867300 8.849073 7.730677 6.461644 26 27 28 29 30 26 C 0.000000 27 C 1.391028 0.000000 28 C 2.398631 1.382554 0.000000 29 C 2.817096 2.425007 1.382204 0.000000 30 C 2.437650 2.783512 2.377027 1.387948 0.000000 31 C 1.389936 2.373260 2.711336 2.385741 1.380299 32 H 5.147683 5.146608 5.726604 6.276832 6.272336 33 H 3.385856 4.294219 4.722904 4.436421 3.551115 34 H 3.182080 3.591043 4.972830 5.854657 5.615203 35 H 2.708336 3.937275 4.875529 4.947656 4.036517 36 H 7.233872 8.257794 9.529803 9.936951 9.109971 37 H 8.319607 9.150143 10.509518 11.129265 10.464268 38 H 10.031115 10.645037 12.027573 12.827121 12.330461 39 H 8.111548 8.184900 9.482182 10.596153 10.546452 40 H 5.856997 6.110633 7.458443 8.455741 8.280069 41 H 2.141289 1.078103 2.142068 3.396477 3.861524 42 H 3.896485 3.396111 2.140220 1.079635 2.158478 43 H 3.400769 3.862787 3.371371 2.159260 1.079847 44 H 2.895825 4.193950 5.172537 5.232985 4.260094 45 H 3.444013 4.433335 5.669244 6.124840 5.452046 46 H 3.360372 3.613559 4.719346 5.487595 5.326012 47 H 3.997515 4.613379 5.525666 5.915938 5.450869 48 H 2.665717 3.040883 3.798211 4.218126 3.953215 31 32 33 34 35 31 C 0.000000 32 H 5.731123 0.000000 33 H 2.928040 4.152090 0.000000 34 H 4.416812 5.376871 5.239485 0.000000 35 H 2.801935 7.008285 4.402874 3.493337 0.000000 36 H 7.759928 9.333109 8.015400 5.257274 5.200115 37 H 9.089798 9.379057 9.036162 5.695847 6.826933 38 H 10.978995 10.319139 10.823421 7.057172 8.935913 39 H 9.386967 8.366333 9.767957 4.972120 8.039008 40 H 7.076891 7.188671 7.740661 2.706096 5.585423 41 H 3.358045 5.067317 4.991548 3.152641 4.413629 42 H 3.376690 6.961692 5.209951 6.903831 5.945177 43 H 2.129190 6.952344 3.781663 6.532848 4.527860 44 H 2.969120 5.152358 2.544477 3.533276 2.453101 45 H 4.131375 4.678703 3.707766 2.393352 3.255639 46 H 4.353857 7.435870 6.387271 2.553810 3.053833 47 H 4.502883 8.581132 6.693821 3.841128 2.510218 48 H 3.202078 7.600859 5.773936 3.654448 2.478159 36 37 38 39 40 36 H 0.000000 37 H 2.268713 0.000000 38 H 4.689031 2.450321 0.000000 39 H 6.301691 4.943281 4.290685 0.000000 40 H 4.765362 4.285266 4.942315 2.466929 0.000000 41 H 8.178711 8.842206 10.137813 7.360907 5.436706 42 H 10.992305 12.207468 13.897925 11.578292 9.477121 43 H 9.605158 11.089121 13.056687 11.495415 9.191362 44 H 5.518232 6.705951 8.677508 7.995522 5.790687 45 H 4.818760 5.484679 7.195427 6.332635 4.289011 46 H 5.804411 6.806228 8.359605 6.275951 3.957557 47 H 5.434132 6.942938 8.820132 7.483735 5.114990 48 H 6.720972 8.074653 9.857388 7.982653 5.616578 41 42 43 44 45 41 H 0.000000 42 H 4.276631 0.000000 43 H 4.940873 2.518017 0.000000 44 H 4.653190 6.242474 4.712423 0.000000 45 H 4.477019 7.181718 6.118629 1.767520 0.000000 46 H 3.373903 6.439708 6.189615 4.649716 4.327278 47 H 4.722845 6.819873 6.077634 4.768531 4.904101 48 H 3.317742 5.107549 4.708880 4.428218 4.775567 46 47 48 46 H 0.000000 47 H 1.769833 0.000000 48 H 1.768557 1.767244 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390095 0.0703903 0.0657498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5279639358 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4881173193 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.007412 -0.000008 0.001347 Rot= 1.000000 0.000041 -0.000095 0.000173 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39400128. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 830. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 1303 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2721. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1303 830. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699328 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000047268 -0.000001712 -0.000012295 2 9 0.000033705 -0.000005334 -0.000006452 3 9 0.000064537 -0.000031670 -0.000041589 4 8 0.000018182 -0.000074275 0.000021449 5 7 0.000050873 0.000210212 -0.000017039 6 7 0.000022940 -0.000054324 0.000034397 7 7 0.000078917 0.000091881 -0.000038681 8 7 -0.000066834 0.000017200 -0.000028193 9 7 -0.000018410 -0.000061171 -0.000014003 10 6 -0.000062665 -0.000064312 0.000007419 11 6 -0.000007131 -0.000068924 0.000057961 12 6 -0.000017815 -0.000108169 -0.000002499 13 6 -0.000114842 0.000119152 -0.000056589 14 6 -0.000023235 -0.000048182 -0.000039831 15 6 0.000030994 0.000014343 0.000021310 16 6 0.000144618 -0.000000298 -0.000009401 17 6 0.000011737 0.000029750 -0.000039947 18 6 0.000025326 -0.000051859 0.000034701 19 6 0.000051474 0.000083231 0.000045207 20 6 0.000023144 -0.000009514 -0.000009981 21 6 -0.000001474 0.000002382 -0.000075379 22 6 0.000081459 -0.000048004 0.000003566 23 6 -0.000066013 -0.000027014 -0.000021798 24 6 0.000015976 -0.000033864 0.000057142 25 6 -0.000079486 0.000061019 0.000025277 26 6 -0.000005033 -0.000061131 0.000006593 27 6 -0.000003770 0.000015357 -0.000028129 28 6 -0.000089061 0.000036377 0.000130929 29 6 0.000001350 -0.000007655 -0.000027439 30 6 0.000011654 -0.000007087 -0.000021523 31 6 -0.000011128 0.000021697 0.000064995 32 1 0.000000691 0.000000270 -0.000008007 33 1 -0.000019385 -0.000033503 -0.000029463 34 1 0.000014384 0.000034104 0.000008923 35 1 0.000008651 0.000031705 0.000016036 36 1 0.000007595 0.000009650 -0.000011749 37 1 -0.000004860 0.000006566 -0.000001002 38 1 0.000011776 -0.000007776 -0.000014541 39 1 -0.000023470 -0.000001543 0.000012701 40 1 -0.000011163 0.000000858 0.000005207 41 1 0.000014677 -0.000015055 -0.000017582 42 1 -0.000007789 0.000004135 0.000007520 43 1 0.000004318 0.000004967 0.000002463 44 1 -0.000005860 0.000020436 0.000017640 45 1 0.000025512 0.000015065 -0.000012376 46 1 -0.000028199 -0.000009820 -0.000010648 47 1 -0.000034856 -0.000012755 -0.000006462 48 1 -0.000004745 0.000014595 0.000021161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000210212 RMS 0.000044547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099670 RMS 0.000025379 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= -7.75D-07 DEPred=-1.32D-06 R= 5.87D-01 TightC=F SS= 1.41D+00 RLast= 2.23D-02 DXNew= 1.7838D-01 6.6862D-02 Trust test= 5.87D-01 RLast= 2.23D-02 DXMaxT set to 1.06D-01 ITU= 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00167 0.00381 0.00405 0.00779 0.00854 Eigenvalues --- 0.01078 0.01212 0.01396 0.01677 0.01771 Eigenvalues --- 0.01835 0.01846 0.01866 0.02095 0.02118 Eigenvalues --- 0.02127 0.02183 0.02191 0.02224 0.02227 Eigenvalues --- 0.02228 0.02244 0.02255 0.02261 0.02267 Eigenvalues --- 0.02281 0.02298 0.02303 0.02315 0.02317 Eigenvalues --- 0.02329 0.02401 0.02479 0.02551 0.02616 Eigenvalues --- 0.02828 0.03755 0.04570 0.04989 0.05182 Eigenvalues --- 0.05465 0.05639 0.05698 0.05928 0.06407 Eigenvalues --- 0.07081 0.07705 0.08142 0.09658 0.12761 Eigenvalues --- 0.15811 0.15866 0.15934 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16007 0.16045 0.16116 0.16194 0.17067 Eigenvalues --- 0.18945 0.19502 0.20915 0.22012 0.22408 Eigenvalues --- 0.22446 0.22928 0.23437 0.23548 0.23805 Eigenvalues --- 0.24138 0.24573 0.24626 0.24994 0.24998 Eigenvalues --- 0.25004 0.25187 0.25550 0.26073 0.26823 Eigenvalues --- 0.29196 0.29487 0.30000 0.30127 0.31084 Eigenvalues --- 0.31290 0.33515 0.34806 0.34926 0.34979 Eigenvalues --- 0.35049 0.35103 0.35427 0.35450 0.35831 Eigenvalues --- 0.35950 0.35986 0.35995 0.36013 0.36042 Eigenvalues --- 0.36237 0.36308 0.36409 0.36483 0.37644 Eigenvalues --- 0.38795 0.40135 0.41300 0.42162 0.42918 Eigenvalues --- 0.43621 0.44351 0.45326 0.46097 0.46551 Eigenvalues --- 0.47287 0.47475 0.47622 0.47924 0.48240 Eigenvalues --- 0.48377 0.48889 0.49927 0.50237 0.53100 Eigenvalues --- 0.53268 0.53577 0.54579 0.56932 0.60191 Eigenvalues --- 0.64294 0.66525 1.28510 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.23290380D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.76604 0.45207 -0.17718 0.06062 -0.09398 RFO-DIIS coefs: -0.03762 -0.01949 0.03759 -0.00510 0.01704 Iteration 1 RMS(Cart)= 0.00124705 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27222 0.00000 0.00018 -0.00011 0.00007 3.27229 R2 3.23575 -0.00001 -0.00006 0.00003 -0.00003 3.23572 R3 2.56306 -0.00003 -0.00005 0.00001 -0.00003 2.56303 R4 2.53844 0.00008 -0.00002 0.00010 0.00007 2.53852 R5 2.65359 0.00006 -0.00005 0.00013 0.00008 2.65367 R6 1.83702 -0.00001 -0.00005 0.00002 -0.00003 1.83700 R7 2.54835 -0.00001 0.00010 -0.00009 0.00001 2.54835 R8 2.53816 -0.00006 -0.00004 -0.00003 -0.00007 2.53810 R9 2.72438 0.00009 0.00001 0.00013 0.00013 2.72452 R10 2.49227 -0.00001 -0.00002 -0.00000 -0.00002 2.49225 R11 2.56245 0.00003 0.00006 -0.00000 0.00006 2.56251 R12 2.49055 0.00006 0.00008 -0.00001 0.00007 2.49062 R13 2.45921 -0.00002 -0.00003 -0.00000 -0.00003 2.45918 R14 2.60069 0.00003 0.00004 -0.00000 0.00004 2.60073 R15 2.19068 0.00001 0.00004 -0.00003 0.00001 2.19069 R16 2.03591 -0.00000 0.00003 -0.00003 -0.00000 2.03591 R17 2.03570 0.00002 -0.00001 0.00004 0.00003 2.03573 R18 2.92488 0.00002 0.00004 0.00000 0.00005 2.92493 R19 2.05302 0.00002 -0.00006 0.00008 0.00003 2.05304 R20 2.05496 -0.00001 -0.00006 0.00004 -0.00002 2.05494 R21 2.94907 -0.00002 0.00027 -0.00034 -0.00008 2.94899 R22 2.86674 -0.00008 0.00017 -0.00030 -0.00014 2.86660 R23 2.88952 -0.00001 -0.00001 0.00000 -0.00001 2.88950 R24 2.83377 -0.00005 0.00012 -0.00020 -0.00008 2.83369 R25 2.05923 0.00001 -0.00008 0.00010 0.00003 2.05926 R26 2.05661 -0.00001 0.00000 -0.00003 -0.00002 2.05659 R27 2.05671 0.00003 -0.00007 0.00012 0.00005 2.05676 R28 2.05704 -0.00002 0.00004 -0.00007 -0.00003 2.05701 R29 2.58387 0.00000 -0.00002 0.00001 -0.00001 2.58386 R30 2.03357 -0.00002 0.00003 -0.00006 -0.00002 2.03354 R31 2.77052 0.00002 -0.00005 0.00007 0.00003 2.77054 R32 2.69700 0.00003 -0.00011 0.00015 0.00004 2.69704 R33 2.64323 -0.00003 0.00009 -0.00013 -0.00004 2.64319 R34 2.64220 -0.00008 0.00015 -0.00024 -0.00009 2.64211 R35 2.60983 0.00006 -0.00007 0.00015 0.00008 2.60991 R36 2.04218 0.00001 -0.00002 0.00003 0.00001 2.04219 R37 2.64311 -0.00008 0.00015 -0.00024 -0.00009 2.64302 R38 2.04127 -0.00002 0.00001 -0.00004 -0.00003 2.04124 R39 2.64071 -0.00004 0.00010 -0.00014 -0.00005 2.64066 R40 2.61219 0.00006 -0.00009 0.00016 0.00007 2.61226 R41 2.04149 -0.00002 0.00003 -0.00007 -0.00004 2.04145 R42 2.04033 -0.00001 -0.00000 -0.00001 -0.00001 2.04032 R43 2.62866 -0.00001 0.00008 -0.00008 -0.00000 2.62866 R44 2.62660 -0.00002 0.00001 -0.00008 -0.00007 2.62652 R45 2.61265 -0.00006 0.00005 -0.00013 -0.00007 2.61257 R46 2.03732 0.00001 -0.00000 0.00002 0.00002 2.03734 R47 2.61199 0.00000 0.00006 -0.00004 0.00002 2.61201 R48 2.62284 -0.00001 -0.00005 0.00003 -0.00003 2.62282 R49 2.04021 -0.00001 0.00002 -0.00003 -0.00001 2.04021 R50 2.60839 0.00001 0.00003 -0.00001 0.00003 2.60841 R51 2.04062 -0.00000 -0.00001 0.00001 -0.00000 2.04061 A1 1.56201 -0.00003 0.00007 -0.00014 -0.00007 1.56194 A2 1.85610 -0.00001 -0.00021 0.00027 0.00006 1.85616 A3 1.91565 0.00005 -0.00018 0.00024 0.00005 1.91570 A4 2.12696 -0.00005 0.00002 -0.00019 -0.00017 2.12679 A5 2.23804 -0.00000 0.00017 -0.00009 0.00008 2.23812 A6 1.78448 -0.00005 0.00037 -0.00043 -0.00006 1.78442 A7 1.78530 -0.00006 0.00027 -0.00035 -0.00008 1.78522 A8 1.95834 0.00001 -0.00010 0.00011 0.00000 1.95835 A9 2.01187 0.00005 -0.00041 0.00048 0.00007 2.01195 A10 2.12101 -0.00002 0.00022 -0.00021 0.00001 2.12102 A11 2.15027 -0.00004 0.00019 -0.00027 -0.00008 2.15019 A12 1.92744 0.00001 -0.00004 0.00006 0.00002 1.92745 A13 2.13893 -0.00003 -0.00013 -0.00004 -0.00017 2.13876 A14 2.21674 0.00002 0.00017 -0.00001 0.00016 2.21690 A15 1.97184 0.00003 -0.00020 0.00031 0.00011 1.97194 A16 1.87887 -0.00002 0.00032 -0.00031 0.00001 1.87888 A17 1.88524 -0.00002 -0.00013 -0.00005 -0.00018 1.88506 A18 1.93149 -0.00001 0.00005 -0.00004 0.00001 1.93150 A19 1.89590 0.00001 0.00009 -0.00002 0.00007 1.89598 A20 1.89886 0.00000 -0.00014 0.00010 -0.00003 1.89883 A21 1.91461 -0.00001 0.00002 0.00003 0.00005 1.91466 A22 1.92800 -0.00001 0.00002 -0.00005 -0.00003 1.92797 A23 1.86691 0.00002 -0.00011 0.00022 0.00011 1.86702 A24 1.90085 0.00004 0.00008 -0.00005 0.00003 1.90088 A25 1.93910 -0.00001 -0.00011 0.00013 0.00002 1.93912 A26 1.91444 -0.00003 0.00010 -0.00028 -0.00018 1.91426 A27 1.94105 0.00004 -0.00017 0.00035 0.00018 1.94123 A28 1.91659 0.00001 0.00015 -0.00015 -0.00001 1.91659 A29 1.87976 -0.00003 0.00015 -0.00034 -0.00019 1.87958 A30 1.91633 -0.00003 0.00016 -0.00012 0.00003 1.91636 A31 1.91200 0.00000 -0.00017 0.00018 0.00002 1.91202 A32 1.89727 0.00002 -0.00012 0.00008 -0.00004 1.89722 A33 1.91764 0.00004 0.00000 0.00014 0.00014 1.91779 A34 1.92686 0.00001 -0.00012 0.00013 0.00001 1.92687 A35 1.92867 -0.00003 0.00007 -0.00019 -0.00013 1.92854 A36 1.89888 -0.00002 0.00004 -0.00005 -0.00001 1.89887 A37 1.89664 0.00000 0.00005 -0.00001 0.00004 1.89668 A38 1.89451 0.00000 -0.00004 -0.00002 -0.00005 1.89446 A39 1.98564 0.00002 -0.00003 0.00007 0.00004 1.98568 A40 2.15089 -0.00010 -0.00016 -0.00020 -0.00036 2.15053 A41 2.14663 0.00008 0.00020 0.00012 0.00032 2.14695 A42 1.92913 0.00005 -0.00012 0.00023 0.00010 1.92924 A43 2.10608 -0.00002 0.00012 -0.00013 -0.00002 2.10607 A44 2.24782 -0.00002 0.00000 -0.00009 -0.00009 2.24773 A45 1.98959 -0.00005 0.00019 -0.00027 -0.00007 1.98951 A46 2.08517 0.00007 -0.00008 0.00023 0.00015 2.08532 A47 2.20839 -0.00002 -0.00012 0.00004 -0.00008 2.20831 A48 2.11576 0.00000 -0.00008 0.00008 -0.00000 2.11576 A49 2.09164 0.00004 -0.00006 0.00013 0.00008 2.09172 A50 2.07578 -0.00004 0.00014 -0.00021 -0.00007 2.07571 A51 2.10825 0.00002 -0.00008 0.00012 0.00004 2.10829 A52 2.09827 -0.00002 0.00007 -0.00014 -0.00006 2.09821 A53 2.07658 -0.00001 0.00000 0.00002 0.00002 2.07660 A54 2.09011 0.00001 -0.00009 0.00011 0.00002 2.09013 A55 2.10032 0.00001 -0.00007 0.00010 0.00003 2.10034 A56 2.09273 -0.00002 0.00016 -0.00021 -0.00005 2.09268 A57 2.09366 0.00001 -0.00011 0.00013 0.00002 2.09367 A58 2.09541 0.00002 -0.00007 0.00011 0.00003 2.09544 A59 2.09412 -0.00003 0.00019 -0.00024 -0.00005 2.09407 A60 2.09013 0.00002 -0.00012 0.00015 0.00003 2.09016 A61 2.09275 -0.00002 0.00016 -0.00020 -0.00004 2.09271 A62 2.10030 -0.00000 -0.00003 0.00005 0.00001 2.10032 A63 2.10796 0.00002 -0.00003 0.00007 0.00004 2.10800 A64 2.08178 -0.00002 0.00008 -0.00014 -0.00006 2.08172 A65 2.09342 -0.00000 -0.00004 0.00007 0.00002 2.09345 A66 2.10306 0.00003 0.00002 0.00015 0.00018 2.10324 A67 2.13518 -0.00004 0.00010 -0.00030 -0.00021 2.13497 A68 2.04493 0.00002 -0.00012 0.00015 0.00003 2.04496 A69 2.08955 -0.00002 0.00008 -0.00013 -0.00005 2.08950 A70 2.08985 0.00003 -0.00004 0.00016 0.00012 2.08997 A71 2.10378 -0.00001 -0.00004 -0.00003 -0.00007 2.10371 A72 2.06901 -0.00002 0.00003 -0.00008 -0.00005 2.06895 A73 2.07454 -0.00000 0.00003 -0.00003 -0.00001 2.07453 A74 2.13964 0.00003 -0.00006 0.00012 0.00006 2.13970 A75 2.06306 -0.00002 0.00002 -0.00005 -0.00003 2.06302 A76 2.09911 0.00002 -0.00002 0.00006 0.00004 2.09915 A77 2.12101 -0.00000 0.00000 -0.00001 -0.00001 2.12100 A78 2.07770 -0.00001 -0.00001 -0.00001 -0.00002 2.07769 A79 2.12203 0.00000 -0.00001 0.00002 0.00001 2.12205 A80 2.08345 0.00000 0.00002 -0.00001 0.00000 2.08345 A81 2.07421 -0.00001 0.00001 -0.00009 -0.00008 2.07413 A82 2.05730 0.00002 -0.00010 0.00018 0.00007 2.05737 A83 2.15148 -0.00001 0.00009 -0.00008 0.00001 2.15149 A84 3.14080 0.00002 0.00154 -0.00100 0.00054 3.14133 A85 3.14037 0.00010 0.00062 0.00150 0.00212 3.14249 D1 0.00018 0.00001 0.00019 -0.00011 0.00007 0.00026 D2 3.13487 -0.00001 0.00017 -0.00078 -0.00061 3.13426 D3 0.00559 -0.00001 -0.00012 0.00005 -0.00007 0.00552 D4 -3.11920 -0.00000 0.00011 -0.00006 0.00004 -3.11915 D5 1.23566 -0.00001 -0.00128 0.00010 -0.00118 1.23447 D6 -0.85995 -0.00004 -0.00140 0.00017 -0.00124 -0.86119 D7 -2.94266 -0.00001 -0.00147 0.00040 -0.00106 -2.94373 D8 0.00625 0.00000 -0.00011 0.00018 0.00007 0.00632 D9 3.07728 -0.00001 0.00004 -0.00045 -0.00041 3.07687 D10 -0.00806 -0.00000 0.00012 -0.00022 -0.00010 -0.00816 D11 -3.13697 -0.00003 0.00046 -0.00112 -0.00066 -3.13763 D12 -3.07336 0.00002 -0.00003 0.00047 0.00044 -3.07292 D13 0.08091 -0.00001 0.00031 -0.00043 -0.00012 0.08080 D14 -1.35390 -0.00002 -0.00103 -0.00012 -0.00115 -1.35505 D15 2.79137 -0.00001 -0.00119 -0.00006 -0.00124 2.79013 D16 0.74365 0.00000 -0.00113 0.00001 -0.00112 0.74253 D17 1.70313 -0.00003 -0.00087 -0.00087 -0.00174 1.70139 D18 -0.43478 -0.00003 -0.00103 -0.00080 -0.00183 -0.43661 D19 -2.48251 -0.00001 -0.00097 -0.00073 -0.00170 -2.48421 D20 -0.00265 -0.00000 0.00006 -0.00009 -0.00003 -0.00268 D21 3.13073 0.00000 -0.00002 0.00006 0.00004 3.13077 D22 -0.00195 0.00000 0.00000 -0.00003 -0.00003 -0.00198 D23 -3.13518 -0.00000 0.00009 -0.00018 -0.00010 -3.13528 D24 0.00590 0.00000 -0.00007 0.00014 0.00007 0.00597 D25 3.13410 0.00003 -0.00043 0.00109 0.00066 3.13477 D26 -0.00593 -0.00000 -0.00020 0.00015 -0.00006 -0.00598 D27 -3.14063 0.00002 -0.00018 0.00081 0.00063 -3.14000 D28 0.01048 -0.00000 0.00011 -0.00011 -0.00000 0.01048 D29 -3.13932 0.00000 -0.00001 -0.00001 -0.00002 -3.13934 D30 1.24573 0.00001 -0.00017 0.00017 -0.00000 1.24573 D31 -2.92538 0.00001 -0.00009 0.00010 0.00002 -2.92536 D32 -0.81480 0.00000 0.00002 -0.00020 -0.00018 -0.81498 D33 -2.92922 0.00000 0.00013 -0.00003 0.00010 -2.92912 D34 -0.81714 0.00001 0.00022 -0.00010 0.00012 -0.81703 D35 1.29344 -0.00001 0.00032 -0.00041 -0.00008 1.29335 D36 -0.84570 0.00001 0.00005 0.00006 0.00011 -0.84560 D37 1.26637 0.00001 0.00014 -0.00001 0.00013 1.26650 D38 -2.90624 0.00000 0.00024 -0.00031 -0.00007 -2.90631 D39 -0.97644 -0.00001 -0.00092 -0.00005 -0.00097 -0.97741 D40 1.14827 -0.00002 -0.00074 -0.00008 -0.00081 1.14745 D41 -3.07163 -0.00001 -0.00071 -0.00027 -0.00098 -3.07261 D42 -3.08030 -0.00001 -0.00101 -0.00003 -0.00104 -3.08134 D43 -0.95559 -0.00003 -0.00082 -0.00006 -0.00088 -0.95647 D44 1.10770 -0.00002 -0.00080 -0.00025 -0.00105 1.10665 D45 1.07727 -0.00001 -0.00099 0.00002 -0.00097 1.07630 D46 -3.08121 -0.00002 -0.00080 -0.00001 -0.00081 -3.08202 D47 -1.01792 -0.00002 -0.00078 -0.00020 -0.00098 -1.01890 D48 0.08285 0.00000 0.00025 -0.00016 0.00009 0.08294 D49 -3.06500 0.00001 0.00000 0.00017 0.00017 -3.06483 D50 2.17204 -0.00001 0.00014 0.00009 0.00023 2.17227 D51 -0.97581 0.00000 -0.00011 0.00042 0.00032 -0.97550 D52 -2.00859 0.00002 0.00023 -0.00007 0.00016 -2.00843 D53 1.12675 0.00003 -0.00001 0.00026 0.00025 1.12699 D54 1.01847 0.00001 0.00034 0.00030 0.00064 1.01911 D55 3.11286 0.00002 0.00031 0.00041 0.00072 3.11358 D56 -1.07429 0.00001 0.00023 0.00035 0.00058 -1.07371 D57 -1.10639 -0.00000 0.00016 0.00034 0.00050 -1.10589 D58 0.98800 0.00001 0.00013 0.00046 0.00059 0.98859 D59 3.08403 -0.00001 0.00005 0.00039 0.00045 3.08448 D60 3.09445 -0.00000 0.00031 0.00021 0.00052 3.09497 D61 -1.09435 0.00001 0.00029 0.00033 0.00061 -1.09373 D62 1.00169 -0.00000 0.00021 0.00026 0.00047 1.00216 D63 2.29380 -0.00000 0.00044 0.00073 0.00118 2.29498 D64 -0.85533 -0.00003 0.00043 0.00000 0.00043 -0.85490 D65 -1.84996 0.00003 0.00043 0.00099 0.00142 -1.84855 D66 1.28409 0.00001 0.00041 0.00026 0.00067 1.28476 D67 0.24139 0.00002 0.00025 0.00119 0.00143 0.24282 D68 -2.90774 -0.00000 0.00023 0.00045 0.00069 -2.90706 D69 -0.01016 0.00001 0.00003 0.00002 0.00006 -0.01010 D70 3.14033 0.00000 0.00016 -0.00008 0.00008 3.14040 D71 3.11289 0.00000 -0.00021 0.00014 -0.00007 3.11282 D72 -0.01981 -0.00000 -0.00008 0.00003 -0.00005 -0.01986 D73 2.93995 0.00001 -0.00099 0.00064 -0.00035 2.93960 D74 -0.20059 0.00001 -0.00103 0.00057 -0.00046 -0.20105 D75 -0.21097 0.00001 -0.00112 0.00075 -0.00037 -0.21134 D76 2.93168 0.00001 -0.00117 0.00068 -0.00049 2.93119 D77 3.13695 -0.00000 -0.00012 -0.00009 -0.00021 3.13674 D78 -0.01910 -0.00000 -0.00009 -0.00016 -0.00025 -0.01935 D79 -0.00569 -0.00000 -0.00008 -0.00002 -0.00010 -0.00579 D80 3.12145 -0.00000 -0.00004 -0.00010 -0.00014 3.12131 D81 -3.13987 0.00001 0.00007 0.00019 0.00026 -3.13961 D82 -0.00501 0.00000 0.00007 0.00006 0.00013 -0.00488 D83 0.00275 0.00000 0.00003 0.00012 0.00015 0.00290 D84 3.13761 -0.00000 0.00002 -0.00001 0.00001 3.13763 D85 0.00480 -0.00000 0.00008 -0.00008 -0.00000 0.00480 D86 3.13878 -0.00000 0.00006 -0.00006 0.00000 3.13878 D87 -3.12252 -0.00000 0.00004 -0.00000 0.00004 -3.12248 D88 0.01146 -0.00000 0.00003 0.00002 0.00004 0.01150 D89 3.13829 -0.00000 -0.00000 -0.00002 -0.00002 3.13827 D90 -0.00094 -0.00000 -0.00003 0.00008 0.00005 -0.00089 D91 0.00428 -0.00000 0.00001 -0.00004 -0.00003 0.00425 D92 -3.13495 -0.00000 -0.00001 0.00006 0.00004 -3.13491 D93 -3.14118 0.00001 -0.00004 0.00012 0.00008 -3.14110 D94 0.00291 0.00000 0.00000 0.00008 0.00008 0.00299 D95 -0.00195 0.00000 -0.00002 0.00003 0.00001 -0.00195 D96 -3.14105 0.00000 0.00003 -0.00002 0.00001 -3.14104 D97 0.00102 -0.00000 0.00002 -0.00012 -0.00011 0.00091 D98 -3.13380 0.00000 0.00002 0.00001 0.00003 -3.13377 D99 3.14010 -0.00000 -0.00003 -0.00008 -0.00010 3.13999 D100 0.00528 0.00000 -0.00002 0.00005 0.00003 0.00532 D101 3.13377 0.00000 -0.00015 0.00020 0.00005 3.13382 D102 -0.01049 0.00000 0.00002 0.00005 0.00007 -0.01042 D103 -0.00188 -0.00000 0.00008 -0.00011 -0.00003 -0.00191 D104 3.13705 -0.00000 0.00025 -0.00026 -0.00001 3.13704 D105 0.02891 0.00000 0.00045 -0.00047 -0.00003 0.02888 D106 -3.13427 0.00000 0.00003 0.00007 0.00010 -3.13417 D107 -3.11875 0.00001 0.00021 -0.00015 0.00006 -3.11869 D108 0.00126 0.00001 -0.00021 0.00039 0.00018 0.00145 D109 -3.14134 -0.00000 -0.00003 -0.00003 -0.00005 -3.14140 D110 -0.00086 -0.00000 0.00010 -0.00026 -0.00016 -0.00102 D111 0.00294 -0.00000 -0.00020 0.00013 -0.00008 0.00286 D112 -3.13976 -0.00001 -0.00007 -0.00011 -0.00019 -3.13995 D113 -3.13849 0.00000 -0.00002 0.00012 0.00010 -3.13839 D114 -0.00172 -0.00000 0.00010 -0.00011 -0.00001 -0.00172 D115 0.00422 0.00001 -0.00015 0.00036 0.00021 0.00442 D116 3.14099 0.00000 -0.00003 0.00013 0.00010 3.14109 D117 -0.00472 -0.00000 0.00002 -0.00008 -0.00006 -0.00478 D118 3.13377 -0.00001 0.00007 -0.00018 -0.00012 3.13365 D119 -3.14143 0.00000 -0.00011 0.00016 0.00005 -3.14138 D120 -0.00294 -0.00000 -0.00006 0.00005 -0.00001 -0.00295 D121 3.12230 -0.00001 -0.00025 0.00023 -0.00002 3.12228 D122 0.00209 -0.00001 0.00016 -0.00030 -0.00014 0.00196 D123 -0.01626 -0.00000 -0.00030 0.00034 0.00004 -0.01622 D124 -3.13646 -0.00000 0.00012 -0.00020 -0.00008 -3.13654 Item Value Threshold Converged? Maximum Force 0.000100 0.000002 NO RMS Force 0.000025 0.000001 NO Maximum Displacement 0.008350 0.000006 NO RMS Displacement 0.001247 0.000004 NO Predicted change in Energy=-5.947343D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900160 8.105570 6.705409 2 9 0 -1.705284 11.025136 3.032148 3 9 0 2.321122 9.180793 -0.076043 4 8 0 1.179639 8.317972 4.488137 5 7 0 1.077717 11.286449 4.982621 6 7 0 2.360751 11.073343 5.338911 7 7 0 2.159959 13.023640 4.215806 8 7 0 -0.479227 7.324570 6.511089 9 7 0 3.572075 4.007269 12.028855 10 6 0 2.965646 12.142141 4.858165 11 6 0 0.979267 12.445880 4.311836 12 6 0 0.045118 10.313502 5.239069 13 6 0 0.064307 9.133559 4.237535 14 6 0 -1.255661 8.315921 4.393851 15 6 0 -1.255234 7.085241 3.486410 16 6 0 -1.425673 7.893484 5.822563 17 6 0 -2.168570 7.378552 8.072188 18 6 0 -0.875934 7.029214 7.795393 19 6 0 2.817704 4.520053 11.313404 20 6 0 0.069752 6.386110 8.712763 21 6 0 -0.202030 6.285396 10.081119 22 6 0 0.692575 5.672661 10.936504 23 6 0 1.888280 5.150519 10.432710 24 6 0 2.173235 5.249112 9.068252 25 6 0 1.268830 5.861540 8.220980 26 6 0 0.191157 9.630830 2.810040 27 6 0 1.221831 9.177412 1.993292 28 6 0 1.316639 9.634386 0.691934 29 6 0 0.419081 10.536406 0.152244 30 6 0 -0.611169 10.999069 0.959023 31 6 0 -0.703076 10.540200 2.257582 32 1 0 4.025072 12.293488 4.982274 33 1 0 0.042051 12.818703 3.933523 34 1 0 1.001759 7.861541 5.327780 35 1 0 -2.084169 8.969365 4.121721 36 1 0 -2.725052 7.236715 8.982250 37 1 0 -1.113825 6.700301 10.486528 38 1 0 0.476417 5.601254 11.992422 39 1 0 3.096937 4.844924 8.680393 40 1 0 1.482609 5.932950 7.165079 41 1 0 1.941608 8.474490 2.380782 42 1 0 0.528978 10.868675 -0.869090 43 1 0 -1.338395 11.709858 0.595722 44 1 0 -0.910049 10.830025 5.204807 45 1 0 0.195121 9.920510 6.241844 46 1 0 -0.402217 6.451859 3.722183 47 1 0 -2.168522 6.510074 3.626715 48 1 0 -1.190345 7.382349 2.441232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841946 0.000000 3 F 8.625890 5.410582 0.000000 4 O 4.648243 4.215616 4.783219 0.000000 5 N 5.376754 3.408478 5.618712 3.011106 0.000000 6 N 6.192913 4.675053 5.736292 3.116233 1.348530 7 N 7.482669 4.509454 5.763108 4.814406 2.185655 8 N 2.551203 5.224982 7.394446 2.798396 4.522916 9 N 9.328717 12.571464 13.223418 9.009348 10.433489 10 C 7.356214 5.138057 5.790630 4.236863 2.076529 11 C 6.294238 3.295896 5.631594 4.136527 1.343103 12 C 3.962294 2.905311 5.891829 2.415197 1.441753 13 C 3.991895 2.857005 4.868511 1.404260 2.493409 14 C 2.844631 3.065330 5.789761 2.437125 3.823001 15 C 3.756169 3.991451 5.465596 2.907179 5.033037 16 C 1.731620 4.203789 7.105575 2.957792 4.299381 17 C 1.712268 6.238126 9.476237 4.993840 5.946046 18 C 2.538523 6.272458 8.764130 4.101734 5.463743 19 C 8.172118 11.460922 12.316192 7.980709 9.428175 20 C 3.975725 7.545907 9.493262 4.776129 6.240454 21 C 4.689174 8.626292 10.858986 6.109160 7.255547 22 C 6.060442 9.842640 11.671990 6.986869 8.192171 23 C 6.749389 10.109063 11.263408 6.772953 8.246825 24 C 6.283447 9.210858 9.954803 5.602016 7.371700 25 C 4.971227 7.901396 8.998075 4.469467 6.320849 26 C 5.201592 2.364299 3.615074 2.348766 2.871789 27 C 6.351669 3.614043 2.343203 2.639065 3.661269 28 C 7.502036 4.067285 1.343325 4.020307 4.603954 29 C 7.737589 3.611873 2.346820 4.929489 4.932434 30 C 6.828819 2.344273 3.602196 4.780158 4.373130 31 C 5.526098 1.356295 4.054574 3.668553 3.339753 32 H 8.274460 6.184553 6.178907 4.913796 3.114648 33 H 6.209152 2.661304 5.874110 4.675284 2.126267 34 H 4.145164 4.754613 5.716857 0.972097 3.443094 35 H 2.843840 2.357312 6.088721 3.348285 4.013421 36 H 2.443272 7.127116 10.549691 6.050850 6.845322 37 H 4.411648 8.638392 11.380669 6.622503 7.491903 38 H 6.754656 10.698824 12.722574 8.011828 9.045458 39 H 7.106162 9.651892 9.801878 5.771751 7.697013 40 H 4.913271 7.292060 7.980315 3.598074 5.795430 41 H 6.502400 4.497765 2.584354 2.246338 3.927211 42 H 8.761665 4.498452 2.586435 5.969030 5.892213 43 H 7.263489 2.557269 4.498834 5.744239 5.026108 44 H 3.692561 2.321834 6.406856 3.345268 2.051560 45 H 3.617964 3.890229 6.706918 2.571554 2.056795 46 H 4.227779 4.805102 5.412040 2.563461 5.210774 47 H 3.543905 4.577542 6.403129 3.901374 5.932142 48 H 4.650777 3.726156 4.679901 3.268337 5.181192 6 7 8 9 10 6 N 0.000000 7 N 2.259500 0.000000 8 N 4.846934 6.686780 0.000000 9 N 9.805715 12.013856 7.606791 0.000000 10 C 1.318842 1.356022 6.148845 10.861063 0.000000 11 C 2.201645 1.317977 5.761227 11.725408 2.082411 12 C 2.439156 3.586707 3.290393 9.915099 3.466769 13 C 3.201476 4.418706 2.955828 9.964334 4.225461 14 C 4.644884 5.819002 2.463396 10.008236 5.716203 15 C 5.693160 6.889133 3.131796 10.283491 6.728282 16 C 4.968141 6.461960 1.301342 8.865563 6.185857 17 C 6.452676 8.091654 2.300831 7.744402 7.705965 18 C 5.732836 7.613359 1.376245 6.843912 7.037547 19 C 8.879695 11.095923 6.465083 1.159264 9.989405 20 C 6.213027 8.285432 2.455494 5.377882 7.508396 21 C 7.209772 9.240391 3.728517 4.819482 8.462557 22 C 7.955075 10.067665 4.866849 3.501182 9.163363 23 C 7.826229 10.035424 5.070572 2.586477 9.006611 24 C 6.918439 9.164588 4.228730 3.502014 8.115823 25 C 6.054874 8.254163 2.849541 4.821117 7.323500 26 C 3.630864 4.166956 4.412031 11.315547 4.266062 27 C 4.010593 4.540168 5.170794 11.531112 4.476383 28 C 4.975455 4.961442 6.513290 12.856018 5.134738 29 C 5.564162 5.072428 7.180373 13.914916 5.586508 30 C 5.293509 4.731245 6.659188 13.745034 5.413273 31 C 4.377883 4.266039 5.336919 12.507352 4.773758 32 H 2.094256 2.144583 6.878672 10.886732 1.077355 33 H 3.224557 2.146444 6.091065 12.475449 3.140081 34 H 3.487499 5.406032 1.970248 8.146554 4.732961 35 H 5.066122 5.870147 3.315157 10.915047 6.009117 36 H 7.338871 8.948230 3.340372 7.704864 8.570608 37 H 7.595666 9.488110 4.073886 5.620396 8.828034 38 H 8.818372 10.881263 5.824782 3.482128 9.993852 39 H 7.106383 9.364927 4.862455 3.484196 8.238691 40 H 5.525365 7.709403 2.492611 5.632977 6.787879 41 H 3.959828 4.910168 4.923636 10.756384 4.542878 42 H 6.475844 5.758485 8.248891 14.923013 6.352993 43 H 6.048692 5.202838 7.413534 14.634177 6.072896 44 H 3.282578 3.900643 3.765660 10.639881 4.106436 45 H 2.614242 4.194619 2.695579 8.936428 3.811301 46 H 5.621914 7.070836 2.923278 9.527424 6.709118 47 H 6.653521 7.842788 3.440456 10.479239 7.719865 48 H 5.884748 6.796897 4.131920 11.224719 6.765311 11 12 13 14 15 11 C 0.000000 12 C 2.505880 0.000000 13 C 3.437171 1.547807 0.000000 14 C 4.696615 2.529179 1.560538 0.000000 15 C 5.866070 3.896717 2.549703 1.529060 0.000000 16 C 5.365664 2.891398 2.504025 1.499525 2.477885 17 C 7.051733 4.641218 4.771829 3.904129 4.685037 18 C 6.702031 4.262590 4.239184 3.656542 4.326008 19 C 10.734083 8.840182 8.884456 8.881504 9.188626 20 C 7.544282 5.243239 5.251302 4.912625 5.436832 21 C 8.522421 6.303346 6.506185 6.130105 6.726008 22 C 9.478656 7.376813 7.566289 7.320434 7.829000 23 C 9.566280 7.551658 7.587601 7.508126 7.866125 24 C 8.708761 6.696235 6.547696 6.558404 6.803140 25 C 7.662819 5.496292 5.293847 5.200380 5.503135 26 C 3.286490 2.527361 1.516942 2.516094 3.004921 27 C 4.014644 3.634615 2.525551 3.555674 3.569655 28 C 4.595869 4.770158 3.793474 4.696729 4.574032 29 C 4.611085 5.105421 4.333987 5.072134 5.082375 30 C 3.982976 4.384006 3.832106 4.405984 4.703250 31 C 3.268311 3.082280 2.547102 3.133115 3.708320 32 H 3.122441 4.452676 5.121275 6.637275 7.566048 33 H 1.077261 2.824976 3.697730 4.708609 5.895375 34 H 4.695617 2.633466 1.919760 2.484880 3.014516 35 H 4.637558 2.754821 2.157851 1.089711 2.154224 36 H 7.916448 5.581385 5.821586 4.937327 5.691008 37 H 8.690198 6.475662 6.808719 6.304844 7.012120 38 H 10.300154 8.246155 8.531429 8.252744 8.806422 39 H 9.019055 7.145744 6.879551 7.026191 7.137077 40 H 7.128296 4.996511 4.563550 4.566878 4.728230 41 H 4.519625 3.892100 2.721426 3.781549 3.656805 42 H 5.434366 6.152394 5.413332 6.115557 6.038888 43 H 4.441035 5.042281 4.676291 5.094256 5.454363 44 H 2.641571 1.086422 2.182426 2.664172 4.134664 45 H 3.273730 1.087428 2.157234 2.845092 4.211259 46 H 6.179359 4.172930 2.770333 2.157367 1.088301 47 H 6.753648 4.686785 3.498756 2.164000 1.088392 48 H 5.817707 4.236262 2.804922 2.165305 1.088523 16 17 18 19 20 16 C 0.000000 17 C 2.424431 0.000000 18 C 2.222889 1.367319 0.000000 19 C 7.715933 6.598441 5.684650 0.000000 20 C 3.586325 2.530882 1.466108 4.218618 0.000000 21 C 4.713656 3.016302 2.496388 3.708606 1.398717 22 C 5.964179 4.393236 3.763912 2.446780 2.417011 23 C 6.305522 5.195597 4.257442 1.427213 2.791406 24 C 5.520809 4.937401 3.753180 2.446953 2.417390 25 C 4.140235 3.760211 2.478830 3.709674 1.398146 26 C 3.835076 6.191226 5.723709 10.262846 6.736846 27 C 4.829189 7.189137 6.532974 10.540507 7.366813 28 C 6.072427 8.467799 7.877400 11.883821 8.742981 29 C 6.522321 8.910302 8.508536 12.904317 9.519951 30 C 5.827701 8.132082 7.909855 12.686529 9.047846 31 C 4.498482 6.778888 6.559287 11.430046 7.715120 32 H 7.055264 8.489133 7.723088 10.097883 8.028587 33 H 5.475442 7.184054 7.019610 11.447029 8.013747 34 H 2.477551 4.220905 3.210547 7.091607 3.808365 35 H 2.117545 4.259577 4.326648 9.774714 5.691243 36 H 3.478988 1.076106 2.207017 6.598233 2.933784 37 H 4.824263 2.720579 2.721577 4.571009 2.155415 38 H 6.851235 5.052027 4.634973 2.666775 3.396695 39 H 6.157508 5.874925 4.619312 2.667632 3.397079 40 H 3.755549 4.030350 2.676157 4.581196 2.144025 41 H 4.849949 7.105402 6.272589 9.807999 6.925255 42 H 7.579620 9.970164 9.580632 13.926824 10.588493 43 H 6.472418 8.680262 8.599859 13.558583 9.808748 44 H 3.044793 4.660302 4.599834 9.540799 5.745794 45 H 2.628994 3.924124 3.452575 7.858983 4.314295 46 H 2.745422 4.785531 4.141110 8.469144 5.013279 47 H 2.699518 4.529513 4.395244 9.375917 5.558159 48 H 3.427832 5.715295 5.374998 10.147543 6.473982 21 22 23 24 25 21 C 0.000000 22 C 1.381103 0.000000 23 C 2.404362 1.398624 0.000000 24 C 2.782385 2.421180 1.397379 0.000000 25 C 2.408984 2.782412 2.404375 1.382348 0.000000 26 C 8.013434 9.053063 9.003251 7.892611 6.681856 27 C 8.706554 9.620002 9.374636 8.148114 7.055588 28 C 10.083595 11.001633 10.738461 9.493528 8.421590 29 C 10.818476 11.833473 11.698475 10.513217 9.363811 30 C 10.276125 11.385100 11.410676 10.323492 9.092008 31 C 8.919761 10.048107 10.128993 9.091424 7.832010 32 H 8.942247 9.507562 9.235537 8.351512 7.710775 33 H 8.974219 10.026507 10.220031 9.391809 8.263739 34 H 5.150493 6.028646 5.847724 4.710442 3.527313 35 H 6.801512 8.063487 8.378098 7.512252 6.140448 36 H 2.911729 4.236219 5.266772 5.286887 4.292055 37 H 1.080682 2.126407 3.378958 3.862929 3.393122 38 H 2.140425 1.080179 2.151562 3.399113 3.862569 39 H 3.862665 3.399433 2.150548 1.080291 2.141622 40 H 3.386078 3.862066 3.384403 2.136976 1.079689 41 H 8.287491 9.089043 8.711210 7.428254 6.433354 42 H 11.893187 12.899511 12.738748 11.534029 10.404237 43 H 10.985849 12.145138 12.255721 11.218580 9.957159 44 H 6.703235 7.875224 8.210871 7.455161 6.207307 45 H 5.302058 6.350710 6.571375 5.807192 4.641667 46 H 6.364264 7.338402 7.209094 6.054750 4.835292 47 H 6.751067 7.894312 8.039130 7.074687 5.774362 48 H 7.781257 8.867811 8.850013 7.731866 6.462653 26 27 28 29 30 26 C 0.000000 27 C 1.391026 0.000000 28 C 2.398561 1.382514 0.000000 29 C 2.817072 2.425022 1.382215 0.000000 30 C 2.437635 2.783529 2.377003 1.387935 0.000000 31 C 1.389897 2.373248 2.711273 2.385728 1.380313 32 H 5.148520 5.148020 5.728302 6.278511 6.273500 33 H 3.383338 4.291314 4.719359 4.432730 3.547593 34 H 3.182213 3.591484 4.973248 5.854963 5.615305 35 H 2.708349 3.937402 4.875571 4.947588 4.036346 36 H 7.234103 8.257707 9.529608 9.936928 9.110213 37 H 8.319823 9.150215 10.509524 11.129373 10.464484 38 H 10.031700 10.645523 12.028015 12.827659 12.331064 39 H 8.112306 8.185584 9.482820 10.596849 10.547184 40 H 5.857348 6.110803 7.458536 8.455930 8.280374 41 H 2.141369 1.078113 2.141997 3.396464 3.861550 42 H 3.896457 3.396122 2.140252 1.079631 2.158457 43 H 3.400748 3.862802 3.371357 2.159255 1.079846 44 H 2.895795 4.194027 5.172399 5.232703 4.259646 45 H 3.444011 4.433567 5.669318 6.124762 5.451750 46 H 3.360053 3.613203 4.718618 5.486577 5.325020 47 H 3.996769 4.612727 5.524546 5.914303 5.449129 48 H 2.664626 3.039982 3.796930 4.216372 3.951335 31 32 33 34 35 31 C 0.000000 32 H 5.731784 0.000000 33 H 2.924990 4.152130 0.000000 34 H 4.416762 5.376053 5.238172 0.000000 35 H 2.801777 7.008079 4.401549 3.493538 0.000000 36 H 7.760319 9.334610 8.019045 5.256870 5.199764 37 H 9.090054 9.380236 9.039512 5.695337 6.826491 38 H 10.979594 10.320907 10.827100 7.057077 8.935810 39 H 9.387692 8.367714 9.769660 4.972903 8.039674 40 H 7.077251 7.189242 7.741560 2.706722 5.586031 41 H 3.358078 5.068859 4.989138 3.153382 4.413916 42 H 3.376675 6.963565 5.206227 6.904171 5.945092 43 H 2.129205 6.953362 3.778371 6.532859 4.527599 44 H 2.968664 5.152345 2.545092 3.532991 2.452282 45 H 4.130994 4.678254 3.708274 2.392808 3.254959 46 H 4.353171 7.437295 6.385823 2.556618 3.053921 47 H 4.501552 8.581726 6.691753 3.843276 2.510032 48 H 3.200496 7.601102 5.770587 3.656105 2.478222 36 37 38 39 40 36 H 0.000000 37 H 2.268622 0.000000 38 H 4.688846 2.450406 0.000000 39 H 6.301376 4.943184 4.290536 0.000000 40 H 4.765116 4.285129 4.942235 2.466989 0.000000 41 H 8.178580 8.842315 10.138338 7.361632 5.436874 42 H 10.992213 12.207547 13.898452 11.578973 9.477270 43 H 9.605503 11.089371 13.057311 11.496147 9.191691 44 H 5.520434 6.707662 8.679519 7.997316 5.792134 45 H 4.820788 5.486387 7.197517 6.334717 4.290760 46 H 5.803436 6.806209 8.360166 6.277751 3.959213 47 H 5.433184 6.943026 8.820811 7.485816 5.117015 48 H 6.720227 8.074518 9.857770 7.984137 5.617843 41 42 43 44 45 41 H 0.000000 42 H 4.276601 0.000000 43 H 4.940897 2.518004 0.000000 44 H 4.653558 6.242156 4.711820 0.000000 45 H 4.477609 7.181633 6.118180 1.767501 0.000000 46 H 3.374005 6.438569 6.188517 4.650205 4.328631 47 H 4.722758 6.818076 6.075671 4.768239 4.904771 48 H 3.317461 5.105758 4.706926 4.427457 4.775607 46 47 48 46 H 0.000000 47 H 1.769840 0.000000 48 H 1.768557 1.767219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390237 0.0703761 0.0657390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4683823363 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4285359325 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000190 -0.000106 -0.000115 Rot= 1.000000 -0.000005 -0.000004 0.000005 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39356652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2544. Iteration 1 A*A^-1 deviation from orthogonality is 3.81D-15 for 1303 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2544. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2115 1156. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699389 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 -0.000021466 -0.000006555 -0.000000086 2 9 0.000005194 0.000017083 -0.000025958 3 9 0.000040601 -0.000019841 -0.000029623 4 8 0.000030773 -0.000017900 -0.000022642 5 7 0.000023868 0.000115229 -0.000011863 6 7 0.000020273 -0.000036996 0.000022560 7 7 0.000052397 0.000043255 -0.000024262 8 7 -0.000048435 0.000017575 -0.000011420 9 7 -0.000004994 0.000018199 0.000005877 10 6 -0.000036945 -0.000031737 0.000002136 11 6 -0.000007912 -0.000049668 0.000028648 12 6 -0.000020164 -0.000066483 0.000001097 13 6 -0.000080257 0.000076111 -0.000033729 14 6 -0.000004211 -0.000017739 -0.000018913 15 6 0.000010747 0.000013333 0.000018861 16 6 0.000087149 -0.000018230 -0.000004382 17 6 0.000001851 0.000016743 -0.000015895 18 6 0.000011007 -0.000024222 0.000026047 19 6 0.000011755 -0.000060019 -0.000013820 20 6 0.000008501 -0.000001101 -0.000010157 21 6 -0.000004422 -0.000007728 -0.000032633 22 6 0.000032977 -0.000014081 -0.000007109 23 6 -0.000028677 0.000027686 0.000007733 24 6 0.000009724 -0.000012875 0.000024032 25 6 -0.000041789 0.000025903 0.000016124 26 6 0.000028418 -0.000041271 0.000013344 27 6 -0.000000506 0.000004922 -0.000001118 28 6 -0.000065623 0.000023510 0.000075693 29 6 0.000012740 -0.000005188 -0.000018768 30 6 0.000002447 -0.000000340 -0.000006040 31 6 -0.000014261 0.000012147 0.000024911 32 1 0.000002326 0.000000909 -0.000001831 33 1 -0.000001579 -0.000012726 -0.000004708 34 1 -0.000003994 0.000007155 0.000000470 35 1 0.000002759 0.000008579 0.000014341 36 1 0.000002278 0.000011167 -0.000002656 37 1 -0.000001655 0.000000253 0.000003346 38 1 0.000003037 -0.000001962 -0.000005511 39 1 -0.000010885 -0.000001780 0.000002358 40 1 -0.000002275 -0.000001968 -0.000001120 41 1 0.000008335 -0.000009538 -0.000007390 42 1 -0.000004930 0.000002571 0.000005689 43 1 0.000002718 0.000004511 0.000000556 44 1 0.000008334 0.000009772 0.000020063 45 1 0.000021912 0.000002423 -0.000007228 46 1 -0.000012898 -0.000002468 -0.000002120 47 1 -0.000018631 -0.000003288 -0.000001158 48 1 -0.000005613 0.000006666 0.000008257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115229 RMS 0.000025763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062885 RMS 0.000014814 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= -6.04D-07 DEPred=-5.95D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 6.66D-03 DXMaxT set to 1.06D-01 ITU= 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00213 0.00368 0.00418 0.00642 0.00784 Eigenvalues --- 0.01084 0.01156 0.01346 0.01664 0.01699 Eigenvalues --- 0.01817 0.01843 0.01874 0.02110 0.02121 Eigenvalues --- 0.02149 0.02183 0.02191 0.02224 0.02227 Eigenvalues --- 0.02232 0.02248 0.02255 0.02261 0.02267 Eigenvalues --- 0.02281 0.02296 0.02301 0.02315 0.02317 Eigenvalues --- 0.02326 0.02400 0.02483 0.02539 0.02581 Eigenvalues --- 0.03708 0.04401 0.04788 0.05033 0.05311 Eigenvalues --- 0.05468 0.05631 0.05706 0.05938 0.06669 Eigenvalues --- 0.07110 0.07961 0.08576 0.09620 0.12765 Eigenvalues --- 0.15746 0.15842 0.15884 0.15979 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16007 0.16011 0.16073 0.16197 0.16968 Eigenvalues --- 0.18955 0.19446 0.21055 0.22022 0.22405 Eigenvalues --- 0.22505 0.22921 0.23438 0.23508 0.23784 Eigenvalues --- 0.23880 0.24387 0.24593 0.24987 0.24999 Eigenvalues --- 0.25002 0.25126 0.25586 0.26157 0.26751 Eigenvalues --- 0.29206 0.29492 0.30022 0.30607 0.31078 Eigenvalues --- 0.33368 0.33790 0.34836 0.34951 0.35022 Eigenvalues --- 0.35050 0.35095 0.35314 0.35803 0.35857 Eigenvalues --- 0.35951 0.35957 0.35996 0.36016 0.36068 Eigenvalues --- 0.36268 0.36323 0.36468 0.36561 0.37494 Eigenvalues --- 0.38805 0.39974 0.41267 0.42158 0.42917 Eigenvalues --- 0.43527 0.44607 0.45610 0.46097 0.46576 Eigenvalues --- 0.47215 0.47297 0.47540 0.47849 0.48359 Eigenvalues --- 0.48789 0.49100 0.49803 0.50075 0.52940 Eigenvalues --- 0.53137 0.53629 0.54555 0.56662 0.60191 Eigenvalues --- 0.64325 0.66603 1.28552 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-6.95826982D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.61331 -0.10191 -0.59894 -0.00572 0.03615 RFO-DIIS coefs: -0.02164 0.00940 0.06842 0.00315 -0.00221 Iteration 1 RMS(Cart)= 0.00167852 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27229 0.00001 0.00009 0.00001 0.00009 3.27238 R2 3.23572 -0.00001 -0.00008 0.00001 -0.00007 3.23565 R3 2.56303 -0.00001 -0.00010 0.00005 -0.00004 2.56298 R4 2.53852 0.00005 0.00010 -0.00001 0.00009 2.53860 R5 2.65367 0.00002 0.00010 -0.00006 0.00004 2.65370 R6 1.83700 -0.00000 -0.00000 -0.00004 -0.00004 1.83696 R7 2.54835 0.00000 -0.00002 0.00004 0.00002 2.54837 R8 2.53810 -0.00004 -0.00007 -0.00002 -0.00008 2.53801 R9 2.72452 0.00004 0.00016 -0.00002 0.00014 2.72466 R10 2.49225 -0.00001 -0.00004 0.00001 -0.00003 2.49222 R11 2.56251 0.00001 0.00010 -0.00004 0.00007 2.56258 R12 2.49062 0.00003 0.00007 0.00002 0.00008 2.49070 R13 2.45918 -0.00002 -0.00000 -0.00004 -0.00005 2.45914 R14 2.60073 0.00002 0.00007 0.00000 0.00007 2.60080 R15 2.19069 -0.00001 0.00005 -0.00003 0.00001 2.19070 R16 2.03591 -0.00000 -0.00001 0.00001 0.00000 2.03591 R17 2.03573 0.00000 0.00002 0.00000 0.00002 2.03575 R18 2.92493 0.00000 0.00010 -0.00003 0.00007 2.92500 R19 2.05304 -0.00000 -0.00001 0.00001 -0.00000 2.05304 R20 2.05494 -0.00001 -0.00004 0.00001 -0.00003 2.05492 R21 2.94899 -0.00000 0.00001 0.00003 0.00004 2.94903 R22 2.86660 -0.00003 -0.00011 0.00000 -0.00011 2.86650 R23 2.88950 -0.00002 -0.00002 -0.00004 -0.00006 2.88944 R24 2.83369 -0.00001 -0.00006 0.00002 -0.00004 2.83365 R25 2.05926 -0.00000 -0.00001 -0.00001 -0.00001 2.05924 R26 2.05659 -0.00001 -0.00002 -0.00001 -0.00003 2.05657 R27 2.05676 0.00002 0.00002 0.00003 0.00005 2.05681 R28 2.05701 -0.00001 -0.00002 -0.00000 -0.00002 2.05699 R29 2.58386 -0.00000 0.00000 -0.00000 -0.00000 2.58386 R30 2.03354 -0.00001 -0.00002 -0.00000 -0.00002 2.03352 R31 2.77054 -0.00000 0.00005 -0.00004 0.00002 2.77056 R32 2.69704 0.00002 -0.00005 0.00007 0.00002 2.69706 R33 2.64319 -0.00001 0.00003 -0.00004 -0.00001 2.64318 R34 2.64211 -0.00004 0.00000 -0.00007 -0.00006 2.64205 R35 2.60991 0.00002 0.00005 -0.00000 0.00005 2.60996 R36 2.04219 0.00000 -0.00002 0.00002 0.00000 2.04219 R37 2.64302 -0.00003 -0.00002 -0.00005 -0.00006 2.64295 R38 2.04124 -0.00001 -0.00003 0.00001 -0.00002 2.04122 R39 2.64066 -0.00002 -0.00001 -0.00004 -0.00004 2.64062 R40 2.61226 0.00002 0.00005 0.00000 0.00005 2.61231 R41 2.04145 -0.00001 -0.00003 0.00000 -0.00003 2.04142 R42 2.04032 -0.00000 -0.00003 0.00002 -0.00001 2.04030 R43 2.62866 -0.00001 0.00005 -0.00005 -0.00000 2.62865 R44 2.62652 0.00003 -0.00014 0.00015 0.00001 2.62654 R45 2.61257 -0.00003 -0.00005 -0.00003 -0.00008 2.61249 R46 2.03734 0.00001 0.00002 0.00001 0.00003 2.03737 R47 2.61201 -0.00001 0.00007 -0.00005 0.00001 2.61202 R48 2.62282 -0.00001 -0.00004 0.00001 -0.00004 2.62278 R49 2.04021 -0.00001 0.00001 -0.00002 -0.00001 2.04020 R50 2.60841 0.00001 0.00005 -0.00001 0.00004 2.60845 R51 2.04061 0.00000 -0.00001 0.00001 -0.00000 2.04061 A1 1.56194 -0.00000 -0.00007 0.00004 -0.00004 1.56191 A2 1.85616 -0.00001 0.00005 -0.00009 -0.00004 1.85612 A3 1.91570 0.00003 0.00009 -0.00004 0.00005 1.91575 A4 2.12679 -0.00003 -0.00020 0.00001 -0.00018 2.12660 A5 2.23812 0.00001 0.00008 0.00002 0.00011 2.23823 A6 1.78442 -0.00003 -0.00009 0.00006 -0.00003 1.78439 A7 1.78522 -0.00003 -0.00013 0.00006 -0.00006 1.78515 A8 1.95835 0.00001 -0.00004 0.00005 0.00001 1.95836 A9 2.01195 0.00003 0.00011 -0.00007 0.00004 2.01199 A10 2.12102 -0.00001 -0.00003 0.00006 0.00003 2.12105 A11 2.15019 -0.00002 -0.00009 0.00001 -0.00007 2.15012 A12 1.92745 0.00000 0.00002 -0.00001 0.00001 1.92747 A13 2.13876 -0.00001 -0.00016 -0.00002 -0.00018 2.13858 A14 2.21690 0.00001 0.00014 0.00003 0.00017 2.21707 A15 1.97194 0.00001 0.00001 0.00006 0.00007 1.97201 A16 1.87888 -0.00001 -0.00002 0.00009 0.00007 1.87895 A17 1.88506 -0.00001 -0.00006 -0.00017 -0.00024 1.88482 A18 1.93150 0.00001 -0.00000 0.00011 0.00010 1.93160 A19 1.89598 0.00000 0.00020 -0.00015 0.00005 1.89602 A20 1.89883 0.00000 -0.00014 0.00007 -0.00007 1.89876 A21 1.91466 -0.00001 0.00020 -0.00024 -0.00003 1.91463 A22 1.92797 0.00000 0.00001 -0.00017 -0.00016 1.92781 A23 1.86702 -0.00003 0.00031 -0.00056 -0.00024 1.86678 A24 1.90088 -0.00000 -0.00004 0.00020 0.00015 1.90103 A25 1.93912 0.00003 -0.00021 0.00041 0.00021 1.93932 A26 1.91426 0.00001 -0.00027 0.00034 0.00007 1.91433 A27 1.94123 0.00001 0.00011 0.00003 0.00013 1.94136 A28 1.91659 0.00001 -0.00013 0.00016 0.00002 1.91661 A29 1.87958 -0.00001 -0.00013 0.00006 -0.00007 1.87951 A30 1.91636 -0.00002 0.00023 -0.00018 0.00005 1.91642 A31 1.91202 0.00000 -0.00004 0.00002 -0.00001 1.91201 A32 1.89722 -0.00000 -0.00005 -0.00008 -0.00013 1.89709 A33 1.91779 0.00001 0.00022 -0.00006 0.00016 1.91795 A34 1.92687 0.00000 -0.00008 0.00005 -0.00003 1.92684 A35 1.92854 -0.00001 -0.00012 0.00001 -0.00012 1.92842 A36 1.89887 -0.00000 -0.00001 0.00000 -0.00001 1.89886 A37 1.89668 0.00000 0.00007 -0.00002 0.00005 1.89673 A38 1.89446 0.00000 -0.00008 0.00003 -0.00006 1.89440 A39 1.98568 -0.00000 0.00006 -0.00005 0.00001 1.98568 A40 2.15053 -0.00006 -0.00037 -0.00004 -0.00040 2.15012 A41 2.14695 0.00006 0.00031 0.00009 0.00039 2.14735 A42 1.92924 0.00001 0.00012 -0.00003 0.00008 1.92932 A43 2.10607 -0.00001 -0.00011 0.00003 -0.00008 2.10598 A44 2.24773 -0.00000 -0.00000 0.00000 0.00000 2.24773 A45 1.98951 -0.00002 -0.00006 -0.00001 -0.00007 1.98945 A46 2.08532 0.00002 0.00012 -0.00001 0.00011 2.08543 A47 2.20831 -0.00000 -0.00006 0.00002 -0.00004 2.20828 A48 2.11576 0.00001 0.00000 0.00003 0.00003 2.11579 A49 2.09172 0.00001 0.00007 -0.00000 0.00007 2.09178 A50 2.07571 -0.00002 -0.00007 -0.00003 -0.00010 2.07561 A51 2.10829 0.00001 0.00004 0.00001 0.00005 2.10834 A52 2.09821 -0.00000 0.00004 -0.00001 0.00004 2.09824 A53 2.07660 -0.00001 -0.00008 -0.00000 -0.00008 2.07651 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-3.07296 D42 -3.08134 0.00002 -0.00082 0.00054 -0.00029 -3.08163 D43 -0.95647 0.00001 -0.00055 0.00043 -0.00012 -0.95659 D44 1.10665 0.00001 -0.00076 0.00046 -0.00030 1.10634 D45 1.07630 -0.00002 -0.00037 -0.00031 -0.00068 1.07562 D46 -3.08202 -0.00003 -0.00010 -0.00041 -0.00051 -3.08253 D47 -1.01890 -0.00003 -0.00031 -0.00039 -0.00070 -1.01960 D48 0.08294 -0.00000 0.00001 -0.00008 -0.00007 0.08287 D49 -3.06483 0.00000 -0.00003 0.00002 -0.00001 -3.06484 D50 2.17227 -0.00001 0.00033 -0.00048 -0.00015 2.17212 D51 -0.97550 -0.00001 0.00029 -0.00037 -0.00008 -0.97558 D52 -2.00843 0.00001 -0.00003 0.00025 0.00022 -2.00821 D53 1.12699 0.00001 -0.00007 0.00036 0.00029 1.12728 D54 1.01911 0.00001 0.00102 -0.00014 0.00088 1.01999 D55 3.11358 0.00001 0.00110 -0.00015 0.00096 3.11454 D56 -1.07371 0.00000 0.00087 -0.00008 0.00079 -1.07292 D57 -1.10589 -0.00001 0.00096 -0.00023 0.00073 -1.10516 D58 0.98859 -0.00000 0.00104 -0.00024 0.00080 0.98939 D59 3.08448 -0.00001 0.00081 -0.00017 0.00064 3.08512 D60 3.09497 0.00001 0.00091 -0.00004 0.00087 3.09584 D61 -1.09373 0.00001 0.00099 -0.00004 0.00094 -1.09279 D62 1.00216 0.00000 0.00075 0.00002 0.00078 1.00293 D63 2.29498 0.00001 0.00053 0.00046 0.00098 2.29596 D64 -0.85490 -0.00000 0.00012 0.00031 0.00044 -0.85446 D65 -1.84855 0.00002 0.00073 0.00047 0.00120 -1.84735 D66 1.28476 0.00001 0.00032 0.00033 0.00065 1.28541 D67 0.24282 0.00001 0.00079 0.00034 0.00113 0.24395 D68 -2.90706 0.00000 0.00039 0.00020 0.00058 -2.90647 D69 -0.01010 0.00000 -0.00006 0.00021 0.00014 -0.00996 D70 3.14040 0.00000 -0.00009 0.00009 -0.00000 3.14040 D71 3.11282 0.00000 0.00006 0.00014 0.00020 3.11302 D72 -0.01986 0.00000 0.00003 0.00002 0.00005 -0.01981 D73 2.93960 0.00001 0.00175 0.00023 0.00198 2.94159 D74 -0.20105 0.00001 0.00166 0.00025 0.00191 -0.19914 D75 -0.21134 0.00001 0.00178 0.00036 0.00213 -0.20921 D76 2.93119 0.00001 0.00168 0.00038 0.00206 2.93325 D77 3.13674 -0.00000 -0.00003 -0.00001 -0.00004 3.13670 D78 -0.01935 -0.00000 0.00012 -0.00007 0.00005 -0.01930 D79 -0.00579 0.00000 0.00006 -0.00003 0.00003 -0.00575 D80 3.12131 -0.00000 0.00021 -0.00009 0.00012 3.12143 D81 -3.13961 0.00000 0.00010 0.00001 0.00011 -3.13950 D82 -0.00488 0.00000 -0.00002 0.00004 0.00002 -0.00486 D83 0.00290 0.00000 0.00001 0.00003 0.00003 0.00294 D84 3.13763 0.00000 -0.00011 0.00006 -0.00005 3.13758 D85 0.00480 -0.00000 -0.00009 0.00000 -0.00009 0.00471 D86 3.13878 -0.00000 0.00004 -0.00002 0.00002 3.13880 D87 -3.12248 -0.00000 -0.00024 0.00006 -0.00018 -3.12265 D88 0.01150 -0.00000 -0.00010 0.00004 -0.00007 0.01144 D89 3.13827 0.00000 0.00006 0.00003 0.00009 3.13836 D90 -0.00089 0.00000 0.00005 0.00003 0.00008 -0.00082 D91 0.00425 0.00000 -0.00007 0.00005 -0.00002 0.00424 D92 -3.13491 0.00000 -0.00008 0.00005 -0.00003 -3.13494 D93 -3.14110 -0.00000 0.00000 -0.00003 -0.00003 -3.14113 D94 0.00299 -0.00000 0.00004 -0.00005 -0.00001 0.00298 D95 -0.00195 -0.00000 0.00002 -0.00003 -0.00001 -0.00196 D96 -3.14104 -0.00000 0.00005 -0.00004 0.00001 -3.14103 D97 0.00091 -0.00000 -0.00005 0.00000 -0.00005 0.00086 D98 -3.13377 0.00000 0.00007 -0.00003 0.00004 -3.13373 D99 3.13999 -0.00000 -0.00008 0.00002 -0.00006 3.13993 D100 0.00532 -0.00000 0.00004 -0.00002 0.00002 0.00534 D101 3.13382 0.00000 0.00003 -0.00000 0.00002 3.13385 D102 -0.01042 0.00000 0.00018 -0.00009 0.00010 -0.01032 D103 -0.00191 -0.00000 0.00007 -0.00011 -0.00004 -0.00194 D104 3.13704 -0.00000 0.00023 -0.00019 0.00004 3.13708 D105 0.02888 0.00000 -0.00003 0.00010 0.00007 0.02896 D106 -3.13417 0.00000 0.00009 0.00000 0.00009 -3.13408 D107 -3.11869 0.00000 -0.00007 0.00020 0.00013 -3.11855 D108 0.00145 0.00000 0.00005 0.00010 0.00015 0.00160 D109 -3.14140 -0.00000 -0.00009 0.00003 -0.00006 -3.14145 D110 -0.00102 -0.00000 -0.00018 0.00006 -0.00012 -0.00114 D111 0.00286 -0.00000 -0.00024 0.00012 -0.00013 0.00273 D112 -3.13995 -0.00000 -0.00034 0.00015 -0.00019 -3.14014 D113 -3.13839 0.00000 0.00007 0.00003 0.00009 -3.13830 D114 -0.00172 0.00000 0.00005 -0.00003 0.00003 -0.00170 D115 0.00442 0.00000 0.00016 -0.00001 0.00016 0.00458 D116 3.14109 0.00000 0.00014 -0.00006 0.00009 3.14118 D117 -0.00478 -0.00000 -0.00004 -0.00000 -0.00004 -0.00482 D118 3.13365 -0.00000 -0.00003 -0.00007 -0.00010 3.13355 D119 -3.14138 0.00000 -0.00002 0.00005 0.00003 -3.14135 D120 -0.00295 -0.00000 -0.00001 -0.00002 -0.00003 -0.00298 D121 3.12228 -0.00000 0.00004 -0.00014 -0.00009 3.12219 D122 0.00196 -0.00000 -0.00007 -0.00005 -0.00011 0.00184 D123 -0.01622 -0.00000 0.00004 -0.00007 -0.00003 -0.01625 D124 -3.13654 -0.00000 -0.00007 0.00002 -0.00006 -3.13660 Item Value Threshold Converged? Maximum Force 0.000063 0.000002 NO RMS Force 0.000015 0.000001 NO Maximum Displacement 0.009610 0.000006 NO RMS Displacement 0.001679 0.000004 NO Predicted change in Energy=-3.083631D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900260 8.104723 6.705401 2 9 0 -1.704931 11.026185 3.032090 3 9 0 2.320457 9.179784 -0.076153 4 8 0 1.179341 8.318007 4.487722 5 7 0 1.078285 11.286757 4.982352 6 7 0 2.361303 11.073560 5.338679 7 7 0 2.160872 13.023142 4.214175 8 7 0 -0.478913 7.324831 6.511404 9 7 0 3.572374 4.007840 12.029679 10 6 0 2.966386 12.141883 4.857152 11 6 0 0.980028 12.445685 4.310756 12 6 0 0.045674 10.313827 5.239224 13 6 0 0.064141 9.133940 4.237554 14 6 0 -1.255891 8.316431 4.394225 15 6 0 -1.256302 7.086087 3.486382 16 6 0 -1.425381 7.893648 5.822872 17 6 0 -2.168641 7.377674 8.072099 18 6 0 -0.875813 7.028855 7.795548 19 6 0 2.817622 4.519991 11.314167 20 6 0 0.069844 6.385890 8.713059 21 6 0 -0.203390 6.282542 10.080926 22 6 0 0.691186 5.669910 10.936457 23 6 0 1.888293 5.150429 10.433334 24 6 0 2.174713 5.251645 9.069397 25 6 0 1.270351 5.864015 8.221993 26 6 0 0.190900 9.630976 2.810029 27 6 0 1.221323 9.177083 1.993232 28 6 0 1.316130 9.633829 0.691839 29 6 0 0.418772 10.535983 0.152019 30 6 0 -0.611188 10.999157 0.958839 31 6 0 -0.703050 10.540613 2.257539 32 1 0 4.025852 12.293118 4.981058 33 1 0 0.042833 12.818055 3.931917 34 1 0 1.001983 7.862279 5.327833 35 1 0 -2.084387 8.970167 4.122785 36 1 0 -2.725276 7.235489 8.982000 37 1 0 -1.116374 6.695215 10.485937 38 1 0 0.473839 5.596471 11.991980 39 1 0 3.099488 4.849517 8.681998 40 1 0 1.485309 5.937386 7.166473 41 1 0 1.940922 8.473906 2.380632 42 1 0 0.528625 10.868008 -0.869395 43 1 0 -1.338202 11.710139 0.595497 44 1 0 -0.909481 10.830421 5.205771 45 1 0 0.196400 9.920803 6.241863 46 1 0 -0.403863 6.451861 3.721918 47 1 0 -2.170115 6.511626 3.626345 48 1 0 -1.191145 7.383628 2.441355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.843240 0.000000 3 F 8.625609 5.410556 0.000000 4 O 4.648305 4.215700 4.782653 0.000000 5 N 5.378016 3.408476 5.618790 3.011370 0.000000 6 N 6.194027 4.675132 5.736590 3.116767 1.348539 7 N 7.484124 4.508836 5.762273 4.814201 2.185664 8 N 2.551233 5.225779 7.394135 2.798480 4.523243 9 N 9.328847 12.572340 13.223746 9.010286 10.433980 10 C 7.357460 5.137785 5.790402 4.236984 2.076498 11 C 6.295626 3.295296 5.630971 4.136275 1.343059 12 C 3.963375 2.905773 5.891853 2.415213 1.441826 13 C 3.992147 2.857158 4.868381 1.404280 2.493558 14 C 2.844346 3.065912 5.789639 2.437027 3.823232 15 C 3.755304 3.991494 5.465202 2.907347 5.033274 16 C 1.731670 4.204688 7.105206 2.957580 4.299768 17 C 1.712230 6.239259 9.475950 4.994093 5.947268 18 C 2.538562 6.273485 8.763921 4.102106 5.464640 19 C 8.172221 11.461974 12.316665 7.981806 9.429014 20 C 3.975751 7.546892 9.493227 4.776770 6.241285 21 C 4.689096 8.628028 10.859561 6.110564 7.258121 22 C 6.060416 9.844292 11.672674 6.988340 8.194522 23 C 6.749487 10.110104 11.263738 6.773955 8.247657 24 C 6.283621 9.211191 9.954527 5.602239 7.370799 25 C 4.971400 7.901608 8.997571 4.469355 6.319676 26 C 5.201792 2.364338 3.615057 2.348523 2.871942 27 C 6.351531 3.614051 2.343173 2.638609 3.661424 28 C 7.501936 4.067215 1.343370 4.019805 4.604046 29 C 7.737818 3.611817 2.346859 4.929119 4.932619 30 C 6.829391 2.344221 3.602204 4.779914 4.373292 31 C 5.526733 1.356272 4.054574 3.668391 3.339834 32 H 8.275690 6.184292 6.178723 4.914012 3.114630 33 H 6.210435 2.659918 5.872752 4.674506 2.126135 34 H 4.145355 4.754800 5.716403 0.972075 3.442706 35 H 2.843334 2.358138 6.089144 3.348195 4.013469 36 H 2.443172 7.128248 10.549400 6.051150 6.846681 37 H 4.411510 8.640807 11.381680 6.624375 7.495881 38 H 6.754538 10.700863 12.723599 8.013637 9.048734 39 H 7.106355 9.651691 9.801190 5.771424 7.694850 40 H 4.913569 7.291546 7.979114 3.596760 5.792394 41 H 6.502075 4.497863 2.584203 2.245916 3.927496 42 H 8.761880 4.498375 2.586503 5.968639 5.892404 43 H 7.264295 2.557199 4.498845 5.744041 5.026247 44 H 3.693443 2.322919 6.407482 3.345295 2.051675 45 H 3.619712 3.890960 6.706568 2.571408 2.056677 46 H 4.226715 4.805526 5.411915 2.564272 5.211686 47 H 3.542831 4.577202 6.402562 3.901773 5.932346 48 H 4.650070 3.725744 4.679249 3.268010 5.180868 6 7 8 9 10 6 N 0.000000 7 N 2.259547 0.000000 8 N 4.847173 6.687038 0.000000 9 N 9.806150 12.014579 7.607018 0.000000 10 C 1.318828 1.356057 6.149035 10.861630 0.000000 11 C 2.201652 1.318021 5.761467 11.726007 2.082417 12 C 2.439103 3.586807 3.290551 9.915309 3.466746 13 C 3.201805 4.418452 2.956041 9.965030 4.225476 14 C 4.645196 5.818919 2.463618 10.008809 5.716293 15 C 5.693682 6.888787 3.132425 10.284922 6.728386 16 C 4.968426 6.462262 1.301319 8.865749 6.186092 17 C 6.453802 8.093181 2.300814 7.744512 7.707274 18 C 5.733652 7.614405 1.376283 6.844031 7.038445 19 C 8.880538 11.097062 6.465354 1.159270 9.990416 20 C 6.213814 8.286464 2.455612 5.377993 7.509290 21 C 7.212518 9.243603 3.728776 4.819575 8.465647 22 C 7.957628 10.070704 4.867134 3.501264 9.166293 23 C 7.827052 10.036526 5.070821 2.586495 9.007582 24 C 6.917209 9.163490 4.228849 3.501967 8.114502 25 C 6.053350 8.252802 2.849566 4.821117 7.321907 26 C 3.631222 4.166438 4.412157 11.316182 4.265992 27 C 4.011010 4.539550 5.170640 11.531643 4.476307 28 C 4.975775 4.960633 6.513139 12.856477 5.134541 29 C 5.564518 5.071685 7.180468 13.915483 5.586370 30 C 5.293792 4.730543 6.659515 13.745697 5.413104 31 C 4.378095 4.265376 5.337308 12.508041 4.773554 32 H 2.094263 2.144573 6.878863 10.887356 1.077355 33 H 3.224522 2.146584 6.091099 12.476029 3.140133 34 H 3.487147 5.405346 1.970468 8.147291 4.732381 35 H 5.066243 5.870024 3.315143 10.915246 6.009108 36 H 7.340155 8.950058 3.340355 7.704963 8.572170 37 H 7.599895 9.493050 4.074272 5.620452 8.832799 38 H 8.821986 10.885577 5.825090 3.482254 9.998049 39 H 7.103620 9.362190 4.862470 3.484107 8.235640 40 H 5.521638 7.705868 2.492446 5.632917 6.783977 41 H 3.960425 4.909767 4.923338 10.756927 4.542993 42 H 6.476198 5.757736 8.248966 14.923553 6.352856 43 H 6.048913 5.202147 7.413991 14.634879 6.072692 44 H 3.282500 3.901071 3.765532 10.639566 4.106557 45 H 2.613694 4.194661 2.695881 8.936394 3.810964 46 H 5.623181 7.071204 2.923857 9.529040 6.709969 47 H 6.654102 7.842374 3.441660 10.481466 7.719995 48 H 5.884724 6.795810 4.132315 11.225997 6.764771 11 12 13 14 15 11 C 0.000000 12 C 2.505971 0.000000 13 C 3.436839 1.547843 0.000000 14 C 4.696492 2.529364 1.560561 0.000000 15 C 5.865668 3.896909 2.549810 1.529028 0.000000 16 C 5.365960 2.891697 2.504044 1.499502 2.477888 17 C 7.053124 4.642129 4.772162 3.903990 4.684676 18 C 6.702981 4.263210 4.239601 3.656680 4.326310 19 C 10.735042 8.840653 8.885305 8.882120 9.189990 20 C 7.545186 5.243739 5.251854 4.912931 5.437563 21 C 8.525237 6.305185 6.507461 6.130500 6.726241 22 C 9.481269 7.378422 7.567562 7.320928 7.829552 23 C 9.567218 7.552132 7.588385 7.508682 7.867363 24 C 8.707821 6.695425 6.547782 6.558902 6.804932 25 C 7.661621 5.495231 5.293686 5.200774 5.504856 26 C 3.285954 2.527522 1.516885 2.516130 3.004714 27 C 4.014088 3.634667 2.525453 3.555570 3.569368 28 C 4.595221 4.770238 3.793344 4.696647 4.573605 29 C 4.610539 5.105704 4.333945 5.072201 5.081893 30 C 3.982431 4.384386 3.832111 4.406193 4.702847 31 C 3.267683 3.082608 2.547110 3.133376 3.708085 32 H 3.122439 4.452647 5.121363 6.637411 7.566266 33 H 1.077272 2.824929 3.696832 4.707975 5.894210 34 H 4.694948 2.632957 1.919734 2.485130 3.015504 35 H 4.637370 2.754817 2.157815 1.089704 2.154180 36 H 7.918077 5.582356 5.821919 4.937126 5.690521 37 H 8.694577 6.478634 6.810528 6.305297 7.011857 38 H 10.303842 8.248422 8.533034 8.253244 8.806676 39 H 9.016742 7.144029 6.879150 7.026651 7.139298 40 H 7.125194 4.994004 4.562483 4.567209 4.730646 41 H 4.519262 3.892150 2.721417 3.781398 3.656633 42 H 5.433857 6.152690 5.413286 6.115614 6.038352 43 H 4.440538 5.042719 4.676318 5.094543 5.453970 44 H 2.642039 1.086420 2.182529 2.664349 4.134806 45 H 3.273878 1.087414 2.157290 2.845509 4.211726 46 H 6.179628 4.173617 2.771003 2.157445 1.088288 47 H 6.753138 4.686985 3.498858 2.163970 1.088416 48 H 5.816621 4.236019 2.804580 2.165183 1.088512 16 17 18 19 20 16 C 0.000000 17 C 2.424394 0.000000 18 C 2.222913 1.367319 0.000000 19 C 7.716149 6.598498 5.684764 0.000000 20 C 3.586393 2.530865 1.466117 4.218723 0.000000 21 C 4.713804 3.016109 2.496415 3.708636 1.398712 22 C 5.964363 4.393133 3.763978 2.446775 2.417063 23 C 6.305716 5.195649 4.257544 1.427225 2.791499 24 C 5.520941 4.937543 3.753249 2.446965 2.417429 25 C 4.140309 3.760359 2.478856 3.709715 1.398112 26 C 3.835087 6.191461 5.724011 10.263635 6.737285 27 C 4.828912 7.189044 6.532973 10.541182 7.367004 28 C 6.072200 8.467709 7.877384 11.884430 8.743130 29 C 6.522378 8.910516 8.508785 12.905045 9.520317 30 C 5.828028 8.132605 7.910367 12.687361 9.048424 31 C 4.498865 6.779473 6.559865 11.430903 7.715753 32 H 7.055490 8.490458 7.723997 10.098990 8.029520 33 H 5.475504 7.185365 7.020426 11.447923 8.014537 34 H 2.477527 4.221219 3.210969 7.092505 3.808985 35 H 2.117422 4.259133 4.326491 9.774954 5.691205 36 H 3.478935 1.076094 2.207007 6.598231 2.933742 37 H 4.824511 2.720226 2.721651 4.570983 2.155433 38 H 6.851419 5.051816 4.635011 2.666751 3.396721 39 H 6.157579 5.875095 4.619342 2.667648 3.397080 40 H 3.755575 4.030625 2.676179 4.581204 2.143974 41 H 4.849506 7.105141 6.272438 9.808674 6.925344 42 H 7.579670 9.970356 9.580855 13.927527 10.588829 43 H 6.472917 8.680983 8.600521 13.559462 9.809437 44 H 3.044931 4.660771 4.599998 9.540719 5.745782 45 H 2.629655 3.925645 3.453540 7.859252 4.314909 46 H 2.745224 4.784940 4.141270 8.470675 5.014005 47 H 2.699878 4.529323 4.396020 9.377992 5.559486 48 H 3.427776 5.714964 5.375191 10.148764 6.474554 21 22 23 24 25 21 C 0.000000 22 C 1.381129 0.000000 23 C 2.404373 1.398591 0.000000 24 C 2.782322 2.421097 1.397357 0.000000 25 C 2.408881 2.782341 2.404389 1.382376 0.000000 26 C 8.014575 9.054235 9.003957 7.892639 6.681659 27 C 8.707409 9.620946 9.375187 8.148015 7.055232 28 C 10.084395 11.002518 10.738947 9.493376 8.421212 29 C 10.819521 11.834568 11.699108 10.513192 9.363598 30 C 10.277413 11.386392 11.411445 10.323580 9.091935 31 C 8.921111 10.049441 10.129797 9.091541 7.831960 32 H 8.945511 9.510713 9.236584 8.350065 7.709074 33 H 8.976852 10.028954 10.220892 9.390910 8.262580 34 H 5.151736 6.029904 5.848574 4.710628 3.527215 35 H 6.801538 8.063599 8.378282 7.512410 6.140517 36 H 2.911298 4.235936 5.266770 5.287076 4.292270 37 H 1.080682 2.126380 3.378928 3.862866 3.393051 38 H 2.140434 1.080167 2.151514 3.399025 3.862488 39 H 3.862585 3.399345 2.150516 1.080274 2.141624 40 H 3.385982 3.861988 3.384388 2.136970 1.079682 41 H 8.288225 9.089905 8.711733 7.428136 6.432938 42 H 11.894195 12.900574 12.739353 11.533982 10.404011 43 H 10.987265 12.146533 12.256554 11.218722 9.957167 44 H 6.704395 7.876153 8.210802 7.454033 6.206002 45 H 5.304261 6.352489 6.571712 5.806007 4.640239 46 H 6.364420 7.338948 7.210466 6.056824 4.837275 47 H 6.751451 7.895142 8.041059 7.077563 5.777212 48 H 7.781459 8.868301 8.851093 7.733389 6.464052 26 27 28 29 30 26 C 0.000000 27 C 1.391024 0.000000 28 C 2.398516 1.382472 0.000000 29 C 2.817087 2.425028 1.382222 0.000000 30 C 2.437656 2.783526 2.376965 1.387915 0.000000 31 C 1.389903 2.373243 2.711228 2.385733 1.380334 32 H 5.148517 5.148026 5.728160 6.278389 6.273334 33 H 3.382015 4.289990 4.717911 4.431345 3.546170 34 H 3.182056 3.591154 4.972878 5.854731 5.615196 35 H 2.708676 3.937706 4.875997 4.948189 4.037038 36 H 7.234340 8.257622 9.529521 9.937146 9.110745 37 H 8.321492 9.151532 10.510799 11.130950 10.466362 38 H 10.033220 10.646806 12.029252 12.829127 12.332741 39 H 8.111860 8.185044 9.482229 10.596353 10.546771 40 H 5.856340 6.109645 7.457426 8.455009 8.279586 41 H 2.141442 1.078129 2.141917 3.396443 3.861561 42 H 3.896469 3.396129 2.140284 1.079627 2.158429 43 H 3.400768 3.862798 3.371324 2.159230 1.079844 44 H 2.896392 4.194551 5.173080 5.233675 4.260737 45 H 3.444055 4.433334 5.669119 6.124875 5.452099 46 H 3.360365 3.613367 4.718546 5.486434 5.324987 47 H 3.996387 4.612328 5.523892 5.913436 5.448282 48 H 2.663934 3.039292 3.796134 4.215476 3.950476 31 32 33 34 35 31 C 0.000000 32 H 5.731610 0.000000 33 H 2.923462 4.152192 0.000000 34 H 4.416709 5.375535 5.237200 0.000000 35 H 2.802416 7.008114 4.400879 3.493598 0.000000 36 H 7.760904 9.336214 8.020649 5.257210 5.199213 37 H 9.092000 9.385238 9.043678 5.696974 6.826577 38 H 10.981300 10.325449 10.830589 7.058589 8.935914 39 H 9.387308 8.364348 9.767498 4.972594 8.039822 40 H 7.076458 7.185105 7.738650 2.705442 5.586101 41 H 3.358128 5.069076 4.988072 3.153044 4.414124 42 H 3.376674 6.963429 5.204928 6.903920 5.945713 43 H 2.129224 6.953136 3.777094 6.532802 4.528356 44 H 2.969625 5.152426 2.545642 3.532486 2.452307 45 H 4.131345 4.677843 3.708571 2.392056 3.255178 46 H 4.353368 7.438286 6.385300 2.558251 3.053967 47 H 4.500960 8.582011 6.690408 3.844675 2.509626 48 H 3.199778 7.600674 5.768664 3.656593 2.478346 36 37 38 39 40 36 H 0.000000 37 H 2.267662 0.000000 38 H 4.688357 2.450342 0.000000 39 H 6.301645 4.943105 4.290449 0.000000 40 H 4.765526 4.285079 4.942146 2.466951 0.000000 41 H 8.178334 8.843459 10.139525 7.361093 5.435604 42 H 10.992409 12.209087 13.899895 11.578458 9.476364 43 H 9.606243 11.091415 13.059107 11.495771 9.191008 44 H 5.520920 6.709910 8.681039 7.995449 5.789747 45 H 4.822391 5.489987 7.200046 6.332466 4.287634 46 H 5.802714 6.805796 8.360382 6.280396 3.962148 47 H 5.432791 6.942484 8.821102 7.489389 5.120975 48 H 6.719788 8.074331 9.858019 7.986043 5.619766 41 42 43 44 45 41 H 0.000000 42 H 4.276563 0.000000 43 H 4.940909 2.517963 0.000000 44 H 4.653963 6.243173 4.712996 0.000000 45 H 4.477273 7.181752 6.118675 1.767446 0.000000 46 H 3.374275 6.438326 6.188456 4.650726 4.329434 47 H 4.722602 6.817107 6.074756 4.768204 4.905488 48 H 3.316962 5.104859 4.706115 4.427383 4.775605 46 47 48 46 H 0.000000 47 H 1.769845 0.000000 48 H 1.768571 1.767193 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390334 0.0703702 0.0657274 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4047199507 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3648741048 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000695 -0.000495 0.000642 Rot= 1.000000 0.000020 -0.000014 0.000015 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1749. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3060 1645. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2017. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2023 81. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699415 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002422 0.000004149 0.000003503 2 9 0.000000879 -0.000001550 0.000011451 3 9 0.000015473 -0.000009073 -0.000015912 4 8 0.000043301 -0.000010922 0.000009015 5 7 0.000002812 0.000027774 -0.000003028 6 7 0.000016128 -0.000028053 0.000020417 7 7 0.000019932 0.000006389 0.000002403 8 7 -0.000025908 0.000027272 -0.000000124 9 7 -0.000032832 0.000000656 -0.000002662 10 6 -0.000030236 0.000000337 -0.000014818 11 6 0.000004871 -0.000033036 -0.000013038 12 6 -0.000011528 -0.000031134 -0.000012097 13 6 -0.000051455 0.000026578 -0.000022061 14 6 0.000035374 0.000027889 0.000000604 15 6 -0.000011704 0.000007999 0.000008404 16 6 0.000024589 -0.000031252 0.000007759 17 6 -0.000006786 -0.000001520 -0.000004585 18 6 0.000006426 -0.000003902 0.000011909 19 6 0.000051746 -0.000015974 -0.000013110 20 6 0.000000222 0.000001559 -0.000007243 21 6 0.000001633 -0.000007684 0.000000579 22 6 -0.000006952 0.000002675 -0.000019992 23 6 -0.000025489 0.000000335 0.000013058 24 6 -0.000007339 -0.000002727 -0.000000334 25 6 -0.000008716 0.000002412 0.000006920 26 6 0.000008953 0.000002829 0.000002150 27 6 0.000009984 -0.000010899 0.000005886 28 6 -0.000040940 0.000017802 0.000020436 29 6 0.000024713 -0.000006839 -0.000016019 30 6 0.000000586 -0.000000835 0.000009979 31 6 -0.000008163 0.000007075 -0.000002224 32 1 0.000002755 -0.000001934 0.000001077 33 1 0.000014596 0.000012118 0.000010731 34 1 -0.000004730 -0.000012819 -0.000001188 35 1 -0.000006605 0.000017040 -0.000000624 36 1 -0.000000315 0.000008837 0.000003231 37 1 0.000000413 -0.000000499 0.000004169 38 1 -0.000002155 -0.000001300 0.000001889 39 1 -0.000001271 -0.000005079 -0.000003755 40 1 0.000003275 -0.000002333 -0.000003948 41 1 -0.000003836 0.000004682 -0.000005007 42 1 -0.000001350 0.000001329 0.000003456 43 1 0.000000298 0.000004363 0.000002002 44 1 -0.000000642 0.000016364 -0.000000188 45 1 0.000010818 -0.000014023 -0.000002527 46 1 -0.000000179 0.000003625 0.000002583 47 1 -0.000004318 0.000002700 0.000002981 48 1 -0.000003908 -0.000001398 -0.000002106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051746 RMS 0.000014501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046330 RMS 0.000008464 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= -2.65D-07 DEPred=-3.08D-07 R= 8.58D-01 Trust test= 8.58D-01 RLast= 6.61D-03 DXMaxT set to 1.06D-01 ITU= 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00210 0.00350 0.00422 0.00526 0.00784 Eigenvalues --- 0.01082 0.01189 0.01347 0.01676 0.01728 Eigenvalues --- 0.01839 0.01861 0.01967 0.02115 0.02122 Eigenvalues --- 0.02179 0.02183 0.02193 0.02225 0.02227 Eigenvalues --- 0.02235 0.02248 0.02255 0.02261 0.02266 Eigenvalues --- 0.02281 0.02298 0.02305 0.02316 0.02317 Eigenvalues --- 0.02331 0.02401 0.02505 0.02573 0.02716 Eigenvalues --- 0.03739 0.04578 0.04976 0.05187 0.05374 Eigenvalues --- 0.05493 0.05647 0.05703 0.05957 0.06810 Eigenvalues --- 0.07293 0.08052 0.08160 0.09670 0.12802 Eigenvalues --- 0.15711 0.15866 0.15913 0.15975 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16007 0.16063 0.16186 0.16273 0.16927 Eigenvalues --- 0.19159 0.19493 0.21031 0.22023 0.22346 Eigenvalues --- 0.22462 0.22947 0.23300 0.23538 0.23806 Eigenvalues --- 0.24003 0.24323 0.24592 0.24993 0.25002 Eigenvalues --- 0.25016 0.25251 0.25621 0.26262 0.26430 Eigenvalues --- 0.29367 0.29589 0.30211 0.30868 0.31108 Eigenvalues --- 0.33388 0.33993 0.34725 0.34926 0.35002 Eigenvalues --- 0.35049 0.35136 0.35291 0.35818 0.35896 Eigenvalues --- 0.35952 0.35983 0.35997 0.36016 0.36062 Eigenvalues --- 0.36332 0.36418 0.36478 0.36589 0.37258 Eigenvalues --- 0.38687 0.40238 0.41217 0.42157 0.42917 Eigenvalues --- 0.43401 0.44271 0.45695 0.46107 0.46626 Eigenvalues --- 0.47288 0.47360 0.47660 0.47848 0.48416 Eigenvalues --- 0.48821 0.49735 0.50019 0.50381 0.53091 Eigenvalues --- 0.53193 0.53607 0.54523 0.56441 0.60212 Eigenvalues --- 0.64472 0.66512 1.28729 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.12728319D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02850 0.26026 -0.01429 -0.35906 0.04036 RFO-DIIS coefs: -0.04491 0.01377 0.02839 0.06756 -0.02058 Iteration 1 RMS(Cart)= 0.00138617 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27238 0.00001 0.00004 -0.00000 0.00004 3.27242 R2 3.23565 -0.00000 -0.00002 -0.00001 -0.00003 3.23562 R3 2.56298 0.00000 -0.00003 0.00002 -0.00001 2.56297 R4 2.53860 0.00002 0.00003 0.00003 0.00006 2.53867 R5 2.65370 0.00005 0.00004 0.00006 0.00009 2.65380 R6 1.83696 0.00001 -0.00002 0.00001 -0.00001 1.83695 R7 2.54837 0.00000 -0.00005 0.00006 0.00001 2.54838 R8 2.53801 -0.00001 0.00000 -0.00005 -0.00005 2.53797 R9 2.72466 -0.00000 0.00006 -0.00002 0.00004 2.72470 R10 2.49222 0.00000 -0.00002 0.00002 -0.00000 2.49222 R11 2.56258 -0.00001 0.00005 -0.00004 0.00000 2.56258 R12 2.49070 -0.00000 -0.00002 0.00006 0.00004 2.49073 R13 2.45914 -0.00003 -0.00001 -0.00003 -0.00004 2.45909 R14 2.60080 -0.00000 0.00002 0.00000 0.00002 2.60082 R15 2.19070 -0.00002 0.00001 -0.00002 -0.00001 2.19070 R16 2.03591 -0.00000 -0.00002 0.00002 -0.00000 2.03590 R17 2.03575 -0.00001 0.00001 -0.00001 -0.00000 2.03575 R18 2.92500 -0.00003 0.00004 -0.00012 -0.00007 2.92493 R19 2.05304 0.00001 0.00001 0.00001 0.00002 2.05306 R20 2.05492 0.00000 -0.00000 -0.00000 -0.00001 2.05491 R21 2.94903 -0.00003 -0.00007 0.00000 -0.00007 2.94897 R22 2.86650 -0.00001 -0.00009 0.00003 -0.00006 2.86643 R23 2.88944 -0.00001 -0.00001 -0.00003 -0.00004 2.88941 R24 2.83365 0.00001 -0.00008 0.00009 0.00001 2.83365 R25 2.05924 0.00001 0.00001 0.00001 0.00002 2.05927 R26 2.05657 0.00000 -0.00001 0.00001 -0.00001 2.05656 R27 2.05681 0.00000 0.00003 -0.00001 0.00002 2.05683 R28 2.05699 0.00000 -0.00002 0.00002 -0.00000 2.05699 R29 2.58386 0.00000 0.00001 -0.00000 0.00001 2.58386 R30 2.03352 0.00000 -0.00002 0.00001 -0.00000 2.03352 R31 2.77056 -0.00001 0.00004 -0.00005 -0.00001 2.77055 R32 2.69706 0.00001 0.00001 0.00002 0.00003 2.69709 R33 2.64318 -0.00000 -0.00001 0.00001 -0.00001 2.64318 R34 2.64205 -0.00000 -0.00004 0.00001 -0.00003 2.64202 R35 2.60996 -0.00001 0.00005 -0.00004 0.00000 2.60996 R36 2.04219 0.00000 -0.00000 0.00000 0.00000 2.04219 R37 2.64295 -0.00000 -0.00005 0.00002 -0.00002 2.64293 R38 2.04122 0.00000 -0.00002 0.00002 -0.00000 2.04122 R39 2.64062 -0.00000 -0.00003 0.00001 -0.00002 2.64060 R40 2.61231 -0.00001 0.00005 -0.00003 0.00001 2.61232 R41 2.04142 0.00000 -0.00002 0.00002 -0.00001 2.04142 R42 2.04030 0.00000 -0.00001 0.00001 0.00000 2.04030 R43 2.62865 -0.00000 0.00000 -0.00001 -0.00000 2.62865 R44 2.62654 -0.00000 -0.00007 0.00006 -0.00000 2.62653 R45 2.61249 -0.00000 -0.00004 0.00001 -0.00003 2.61247 R46 2.03737 -0.00001 0.00001 -0.00002 -0.00000 2.03736 R47 2.61202 -0.00001 0.00002 -0.00004 -0.00001 2.61201 R48 2.62278 0.00001 -0.00002 0.00002 0.00001 2.62278 R49 2.04020 -0.00000 -0.00000 -0.00001 -0.00001 2.04019 R50 2.60845 -0.00000 0.00002 -0.00001 0.00001 2.60846 R51 2.04061 0.00000 -0.00000 0.00001 0.00000 2.04061 A1 1.56191 0.00000 -0.00007 0.00007 -0.00001 1.56190 A2 1.85612 0.00000 0.00010 -0.00012 -0.00002 1.85610 A3 1.91575 0.00001 0.00011 -0.00008 0.00004 1.91579 A4 2.12660 -0.00002 -0.00017 0.00008 -0.00009 2.12651 A5 2.23823 0.00001 0.00005 -0.00001 0.00004 2.23827 A6 1.78439 -0.00002 -0.00019 0.00013 -0.00005 1.78434 A7 1.78515 -0.00001 -0.00017 0.00012 -0.00005 1.78511 A8 1.95836 0.00001 -0.00001 0.00003 0.00002 1.95839 A9 2.01199 0.00002 0.00021 -0.00016 0.00005 2.01204 A10 2.12105 -0.00001 -0.00009 0.00009 -0.00000 2.12105 A11 2.15012 -0.00001 -0.00012 0.00007 -0.00005 2.15006 A12 1.92747 0.00000 0.00003 -0.00002 0.00001 1.92747 A13 2.13858 0.00001 -0.00006 0.00003 -0.00003 2.13855 A14 2.21707 -0.00001 0.00003 -0.00001 0.00002 2.21709 A15 1.97201 -0.00001 0.00007 -0.00012 -0.00005 1.97197 A16 1.87895 -0.00000 -0.00002 0.00003 0.00001 1.87896 A17 1.88482 0.00000 -0.00007 -0.00001 -0.00008 1.88474 A18 1.93160 0.00001 -0.00001 0.00009 0.00009 1.93169 A19 1.89602 -0.00001 0.00006 -0.00008 -0.00002 1.89600 A20 1.89876 0.00000 -0.00004 0.00010 0.00005 1.89881 A21 1.91463 -0.00000 0.00009 -0.00014 -0.00004 1.91458 A22 1.92781 0.00001 -0.00008 0.00008 -0.00000 1.92781 A23 1.86678 -0.00000 0.00014 -0.00013 0.00000 1.86678 A24 1.90103 -0.00002 -0.00002 0.00001 -0.00002 1.90101 A25 1.93932 0.00001 -0.00002 0.00005 0.00003 1.93935 A26 1.91433 0.00001 -0.00011 0.00014 0.00003 1.91436 A27 1.94136 0.00000 0.00007 -0.00002 0.00005 1.94142 A28 1.91661 0.00001 -0.00019 0.00027 0.00007 1.91668 A29 1.87951 -0.00000 -0.00004 0.00001 -0.00003 1.87948 A30 1.91642 -0.00001 0.00008 -0.00014 -0.00005 1.91636 A31 1.91201 0.00000 0.00005 -0.00005 0.00001 1.91201 A32 1.89709 -0.00000 0.00002 -0.00007 -0.00005 1.89704 A33 1.91795 -0.00001 0.00010 -0.00008 0.00002 1.91797 A34 1.92684 -0.00000 -0.00000 -0.00002 -0.00002 1.92682 A35 1.92842 0.00001 -0.00009 0.00009 0.00000 1.92843 A36 1.89886 0.00000 -0.00001 -0.00000 -0.00001 1.89886 A37 1.89673 -0.00000 0.00002 -0.00001 0.00001 1.89675 A38 1.89440 -0.00000 -0.00003 0.00002 -0.00002 1.89438 A39 1.98568 -0.00000 0.00005 -0.00006 -0.00001 1.98568 A40 2.15012 -0.00001 -0.00019 0.00004 -0.00015 2.14998 A41 2.14735 0.00001 0.00013 0.00002 0.00015 2.14750 A42 1.92932 -0.00001 0.00009 -0.00007 0.00002 1.92934 A43 2.10598 0.00000 -0.00006 0.00003 -0.00003 2.10596 A44 2.24773 0.00000 -0.00003 0.00004 0.00001 2.24774 A45 1.98945 -0.00000 -0.00006 0.00003 -0.00003 1.98942 A46 2.08543 -0.00001 0.00008 -0.00006 0.00002 2.08545 A47 2.20828 0.00001 -0.00002 0.00003 0.00001 2.20829 A48 2.11579 0.00001 0.00002 -0.00000 0.00002 2.11581 A49 2.09178 -0.00000 0.00004 -0.00003 0.00002 2.09180 A50 2.07561 -0.00000 -0.00006 0.00003 -0.00003 2.07558 A51 2.10834 -0.00000 0.00004 -0.00002 0.00001 2.10835 A52 2.09824 0.00000 -0.00001 0.00004 0.00003 2.09827 A53 2.07651 -0.00000 -0.00002 -0.00002 -0.00004 2.07647 A54 2.09016 0.00000 0.00001 0.00000 0.00002 2.09017 A55 2.10034 -0.00000 0.00001 -0.00002 -0.00001 2.10033 A56 2.09267 -0.00000 -0.00002 0.00002 -0.00000 2.09266 A57 2.09369 0.00001 0.00001 0.00002 0.00002 2.09372 A58 2.09547 -0.00001 0.00002 -0.00002 0.00000 2.09547 A59 2.09402 -0.00000 -0.00003 0.00001 -0.00003 2.09399 A60 2.09017 0.00000 0.00001 -0.00001 0.00001 2.09018 A61 2.09271 0.00000 -0.00002 0.00002 0.00000 2.09271 A62 2.10030 -0.00000 0.00000 -0.00001 -0.00001 2.10029 A63 2.10806 0.00000 0.00004 -0.00001 0.00002 2.10808 A64 2.08170 0.00000 -0.00004 0.00005 0.00001 2.08171 A65 2.09340 -0.00001 0.00000 -0.00004 -0.00004 2.09337 A66 2.10317 0.00002 0.00014 -0.00009 0.00005 2.10322 A67 2.13505 -0.00002 -0.00017 0.00010 -0.00006 2.13499 A68 2.04495 0.00001 0.00002 -0.00001 0.00001 2.04496 A69 2.08949 -0.00001 -0.00003 -0.00001 -0.00003 2.08946 A70 2.09007 0.00001 0.00007 -0.00001 0.00006 2.09014 A71 2.10361 0.00000 -0.00004 0.00001 -0.00003 2.10359 A72 2.06891 -0.00000 -0.00003 -0.00000 -0.00003 2.06888 A73 2.07452 -0.00001 0.00001 -0.00003 -0.00002 2.07450 A74 2.13975 0.00001 0.00002 0.00003 0.00005 2.13981 A75 2.06299 -0.00001 -0.00001 -0.00002 -0.00003 2.06296 A76 2.09920 0.00000 0.00001 0.00002 0.00004 2.09923 A77 2.12099 0.00000 -0.00001 0.00000 -0.00000 2.12099 A78 2.07769 0.00000 -0.00002 0.00002 0.00000 2.07769 A79 2.12204 0.00000 0.00001 -0.00001 -0.00000 2.12204 A80 2.08345 -0.00000 0.00001 -0.00001 -0.00000 2.08345 A81 2.07421 -0.00001 -0.00008 0.00006 -0.00002 2.07419 A82 2.05730 0.00001 0.00007 -0.00005 0.00002 2.05733 A83 2.15149 -0.00000 0.00001 -0.00002 -0.00001 2.15148 A84 3.14152 -0.00004 0.00012 -0.00044 -0.00032 3.14120 A85 3.14170 0.00001 -0.00049 0.00058 0.00010 3.14180 D1 0.00043 -0.00000 -0.00026 0.00021 -0.00005 0.00038 D2 3.13393 -0.00000 -0.00027 0.00009 -0.00018 3.13376 D3 0.00535 0.00000 0.00020 -0.00016 0.00005 0.00539 D4 -3.11938 -0.00000 0.00007 -0.00021 -0.00013 -3.11951 D5 1.23349 -0.00000 -0.00062 0.00044 -0.00018 1.23331 D6 -0.86224 0.00002 -0.00060 0.00047 -0.00013 -0.86237 D7 -2.94463 0.00001 -0.00051 0.00034 -0.00017 -2.94479 D8 0.00637 0.00000 0.00009 -0.00002 0.00007 0.00644 D9 3.07646 0.00000 -0.00013 -0.00001 -0.00014 3.07632 D10 -0.00818 -0.00000 -0.00012 0.00001 -0.00011 -0.00828 D11 -3.13818 0.00001 -0.00027 0.00019 -0.00007 -3.13825 D12 -3.07243 -0.00000 0.00013 0.00000 0.00013 -3.07229 D13 0.08076 0.00001 -0.00002 0.00019 0.00017 0.08093 D14 -1.35568 0.00001 -0.00038 -0.00000 -0.00039 -1.35607 D15 2.78928 -0.00000 -0.00041 -0.00007 -0.00048 2.78880 D16 0.74185 -0.00001 -0.00032 -0.00019 -0.00050 0.74134 D17 1.70021 0.00000 -0.00065 -0.00000 -0.00065 1.69956 D18 -0.43802 -0.00000 -0.00068 -0.00006 -0.00074 -0.43876 D19 -2.48545 -0.00001 -0.00058 -0.00018 -0.00077 -2.48621 D20 -0.00275 0.00000 -0.00004 0.00002 -0.00002 -0.00277 D21 3.13074 -0.00000 0.00006 -0.00017 -0.00012 3.13062 D22 -0.00192 -0.00000 -0.00002 -0.00002 -0.00004 -0.00196 D23 -3.13526 0.00000 -0.00012 0.00018 0.00006 -3.13520 D24 0.00595 0.00000 0.00008 0.00000 0.00009 0.00604 D25 3.13530 -0.00001 0.00024 -0.00019 0.00005 3.13535 D26 -0.00611 0.00000 0.00024 -0.00020 0.00004 -0.00607 D27 -3.13963 -0.00000 0.00025 -0.00009 0.00017 -3.13946 D28 0.01047 -0.00000 -0.00008 0.00007 -0.00000 0.01047 D29 -3.13922 0.00000 -0.00006 0.00011 0.00005 -3.13917 D30 1.24599 -0.00001 -0.00015 -0.00026 -0.00041 1.24558 D31 -2.92522 -0.00001 -0.00021 -0.00024 -0.00045 -2.92567 D32 -0.81452 -0.00001 -0.00036 -0.00004 -0.00040 -0.81493 D33 -2.92865 -0.00000 -0.00012 -0.00024 -0.00037 -2.92901 D34 -0.81667 -0.00001 -0.00018 -0.00022 -0.00040 -0.81708 D35 1.29403 -0.00001 -0.00034 -0.00002 -0.00036 1.29367 D36 -0.84512 0.00000 -0.00014 -0.00012 -0.00026 -0.84538 D37 1.26686 -0.00000 -0.00020 -0.00010 -0.00030 1.26656 D38 -2.90563 0.00000 -0.00036 0.00010 -0.00026 -2.90588 D39 -0.97774 0.00000 -0.00018 0.00023 0.00005 -0.97770 D40 1.14729 -0.00000 -0.00016 0.00022 0.00006 1.14736 D41 -3.07296 -0.00000 -0.00026 0.00029 0.00003 -3.07293 D42 -3.08163 0.00001 -0.00023 0.00034 0.00011 -3.08151 D43 -0.95659 0.00001 -0.00021 0.00034 0.00013 -0.95646 D44 1.10634 0.00001 -0.00031 0.00041 0.00010 1.10644 D45 1.07562 0.00001 -0.00013 0.00020 0.00007 1.07569 D46 -3.08253 0.00001 -0.00010 0.00019 0.00009 -3.08244 D47 -1.01960 0.00000 -0.00021 0.00026 0.00005 -1.01955 D48 0.08287 0.00000 -0.00001 -0.00005 -0.00006 0.08281 D49 -3.06484 -0.00000 0.00005 -0.00012 -0.00007 -3.06491 D50 2.17212 0.00000 0.00018 -0.00027 -0.00009 2.17203 D51 -0.97558 0.00000 0.00023 -0.00034 -0.00011 -0.97569 D52 -2.00821 -0.00001 0.00007 -0.00014 -0.00007 -2.00828 D53 1.12728 -0.00001 0.00012 -0.00021 -0.00009 1.12719 D54 1.01999 -0.00000 0.00036 -0.00015 0.00022 1.02021 D55 3.11454 -0.00000 0.00042 -0.00021 0.00021 3.11475 D56 -1.07292 -0.00000 0.00032 -0.00014 0.00018 -1.07274 D57 -1.10516 -0.00000 0.00051 -0.00037 0.00013 -1.10503 D58 0.98939 -0.00001 0.00056 -0.00044 0.00013 0.98952 D59 3.08512 -0.00000 0.00046 -0.00037 0.00010 3.08521 D60 3.09584 0.00000 0.00040 -0.00018 0.00022 3.09606 D61 -1.09279 0.00000 0.00046 -0.00024 0.00021 -1.09258 D62 1.00293 0.00000 0.00036 -0.00017 0.00018 1.00312 D63 2.29596 0.00001 0.00042 0.00053 0.00096 2.29692 D64 -0.85446 0.00001 0.00041 0.00041 0.00082 -0.85364 D65 -1.84735 0.00001 0.00044 0.00059 0.00103 -1.84631 D66 1.28541 0.00001 0.00043 0.00047 0.00089 1.28631 D67 0.24395 0.00001 0.00056 0.00041 0.00098 0.24493 D68 -2.90647 0.00001 0.00055 0.00029 0.00084 -2.90563 D69 -0.00996 -0.00000 -0.00012 0.00008 -0.00004 -0.00999 D70 3.14040 -0.00000 -0.00013 0.00004 -0.00009 3.14031 D71 3.11302 0.00000 0.00003 0.00014 0.00016 3.11318 D72 -0.01981 0.00000 0.00001 0.00010 0.00011 -0.01970 D73 2.94159 0.00001 0.00067 0.00023 0.00090 2.94249 D74 -0.19914 0.00001 0.00063 0.00028 0.00090 -0.19824 D75 -0.20921 0.00001 0.00068 0.00028 0.00096 -0.20825 D76 2.93325 0.00001 0.00064 0.00032 0.00096 2.93421 D77 3.13670 0.00000 -0.00002 0.00004 0.00001 3.13671 D78 -0.01930 0.00000 0.00001 0.00002 0.00003 -0.01928 D79 -0.00575 0.00000 0.00001 -0.00000 0.00001 -0.00574 D80 3.12143 -0.00000 0.00005 -0.00002 0.00002 3.12146 D81 -3.13950 -0.00000 0.00007 -0.00007 0.00000 -3.13950 D82 -0.00486 0.00000 0.00001 0.00002 0.00002 -0.00484 D83 0.00294 -0.00000 0.00003 -0.00003 0.00000 0.00294 D84 3.13758 0.00000 -0.00003 0.00006 0.00003 3.13761 D85 0.00471 0.00000 -0.00005 0.00003 -0.00002 0.00469 D86 3.13880 -0.00000 0.00000 -0.00001 -0.00001 3.13879 D87 -3.12265 0.00000 -0.00008 0.00005 -0.00003 -3.12268 D88 0.01144 -0.00000 -0.00003 0.00001 -0.00002 0.01142 D89 3.13836 -0.00000 0.00004 -0.00003 0.00001 3.13837 D90 -0.00082 -0.00000 0.00004 -0.00003 0.00001 -0.00080 D91 0.00424 -0.00000 -0.00001 0.00001 -0.00000 0.00424 D92 -3.13494 0.00000 -0.00001 0.00001 0.00000 -3.13494 D93 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14112 D94 0.00298 -0.00000 0.00001 -0.00002 -0.00001 0.00297 D95 -0.00196 0.00000 -0.00000 0.00000 0.00000 -0.00195 D96 -3.14103 -0.00000 0.00001 -0.00002 -0.00001 -3.14105 D97 0.00086 0.00000 -0.00003 0.00003 -0.00001 0.00086 D98 -3.13373 -0.00000 0.00002 -0.00006 -0.00003 -3.13376 D99 3.13993 0.00000 -0.00004 0.00005 0.00001 3.13994 D100 0.00534 -0.00000 0.00002 -0.00003 -0.00002 0.00532 D101 3.13385 -0.00000 0.00004 -0.00007 -0.00003 3.13382 D102 -0.01032 -0.00000 0.00008 -0.00009 -0.00001 -0.01033 D103 -0.00194 0.00000 -0.00001 -0.00000 -0.00001 -0.00196 D104 3.13708 -0.00000 0.00003 -0.00002 0.00000 3.13708 D105 0.02896 -0.00000 -0.00002 0.00004 0.00002 0.02898 D106 -3.13408 0.00000 0.00005 0.00000 0.00005 -3.13402 D107 -3.11855 -0.00000 0.00004 -0.00003 0.00001 -3.11855 D108 0.00160 -0.00000 0.00010 -0.00006 0.00004 0.00164 D109 -3.14145 0.00000 -0.00002 0.00001 -0.00001 -3.14147 D110 -0.00114 0.00000 -0.00011 0.00009 -0.00001 -0.00115 D111 0.00273 0.00000 -0.00006 0.00003 -0.00003 0.00270 D112 -3.14014 0.00000 -0.00015 0.00011 -0.00003 -3.14017 D113 -3.13830 -0.00000 0.00005 -0.00003 0.00002 -3.13828 D114 -0.00170 0.00000 -0.00001 0.00003 0.00002 -0.00168 D115 0.00458 -0.00000 0.00014 -0.00012 0.00002 0.00460 D116 3.14118 -0.00000 0.00007 -0.00005 0.00002 3.14120 D117 -0.00482 0.00000 -0.00005 0.00005 0.00001 -0.00481 D118 3.13355 0.00000 -0.00007 0.00007 -0.00000 3.13355 D119 -3.14135 -0.00000 0.00002 -0.00002 0.00000 -3.14135 D120 -0.00298 0.00000 -0.00001 0.00000 -0.00001 -0.00299 D121 3.12219 0.00000 -0.00001 0.00001 -0.00000 3.12218 D122 0.00184 0.00000 -0.00007 0.00004 -0.00003 0.00181 D123 -0.01625 0.00000 0.00002 -0.00001 0.00000 -0.01625 D124 -3.13660 -0.00000 -0.00005 0.00002 -0.00003 -3.13662 Item Value Threshold Converged? Maximum Force 0.000046 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.007688 0.000006 NO RMS Displacement 0.001386 0.000004 NO Predicted change in Energy=-9.593817D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900777 8.103455 6.704763 2 9 0 -1.705054 11.026372 3.032726 3 9 0 2.319434 9.180391 -0.076925 4 8 0 1.179160 8.317494 4.487012 5 7 0 1.079132 11.285798 4.982653 6 7 0 2.361914 11.071954 5.339470 7 7 0 2.162892 13.021485 4.214551 8 7 0 -0.478903 7.325081 6.511348 9 7 0 3.572685 4.009991 12.030698 10 6 0 2.967691 12.139893 4.857970 11 6 0 0.981717 12.444603 4.310772 12 6 0 0.046001 10.313302 5.239213 13 6 0 0.064016 9.133712 4.237246 14 6 0 -1.256102 8.316429 4.394033 15 6 0 -1.256979 7.086230 3.486026 16 6 0 -1.425495 7.893408 5.822625 17 6 0 -2.169136 7.376585 8.071527 18 6 0 -0.875997 7.028623 7.795333 19 6 0 2.818070 4.521743 11.314763 20 6 0 0.069796 6.386158 8.713045 21 6 0 -0.204269 6.281448 10.080638 22 6 0 0.690465 5.669306 10.936359 23 6 0 1.888568 5.151681 10.433733 24 6 0 2.175820 5.254263 9.070083 25 6 0 1.271297 5.866139 8.222483 26 6 0 0.190575 9.631054 2.809846 27 6 0 1.220773 9.177265 1.992707 28 6 0 1.315289 9.634338 0.691423 29 6 0 0.417898 10.536685 0.151997 30 6 0 -0.611831 10.999753 0.959178 31 6 0 -0.703416 10.540917 2.257800 32 1 0 4.027173 12.290669 4.982295 33 1 0 0.044841 12.817332 3.931498 34 1 0 1.001938 7.861727 5.327126 35 1 0 -2.084524 8.970393 4.122871 36 1 0 -2.725939 7.234025 8.981264 37 1 0 -1.118055 6.692651 10.485339 38 1 0 0.472448 5.594827 11.991670 39 1 0 3.101368 4.853585 8.683038 40 1 0 1.486961 5.940564 7.167180 41 1 0 1.940418 8.473919 2.379710 42 1 0 0.527525 10.868940 -0.869363 43 1 0 -1.338876 11.710881 0.596179 44 1 0 -0.908902 10.830392 5.205906 45 1 0 0.196595 9.919926 6.241728 46 1 0 -0.404760 6.451660 3.721413 47 1 0 -2.170997 6.512072 3.625967 48 1 0 -1.191802 7.383896 2.441037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.843247 0.000000 3 F 8.625641 5.410553 0.000000 4 O 4.648668 4.215644 4.782712 0.000000 5 N 5.378907 3.408989 5.618756 3.011062 0.000000 6 N 6.194507 4.675828 5.737346 3.116511 1.348547 7 N 7.485247 4.509789 5.761534 4.813470 2.185664 8 N 2.551225 5.225304 7.394471 2.798570 4.522351 9 N 9.328867 12.571700 13.224909 9.010591 10.432168 10 C 7.358151 5.138675 5.790689 4.236412 2.076458 11 C 6.296865 3.295985 5.629960 4.135586 1.343035 12 C 3.964185 2.905726 5.891800 2.415182 1.441849 13 C 3.992501 2.857033 4.868383 1.404329 2.493505 14 C 2.844255 3.065698 5.789676 2.437036 3.823211 15 C 3.754609 3.991362 5.465424 2.907363 5.033257 16 C 1.731688 4.204421 7.105315 2.957692 4.299653 17 C 1.712216 6.239056 9.476193 4.994512 5.947632 18 C 2.538570 6.273097 8.764321 4.102420 5.464177 19 C 8.172269 11.461282 12.317556 7.981976 9.427193 20 C 3.975752 7.546370 9.493797 4.777039 6.240277 21 C 4.689072 8.627846 10.860435 6.111303 7.258106 22 C 6.060405 9.843987 11.673632 6.988977 8.194062 23 C 6.749520 10.109452 11.264549 6.774151 8.246021 24 C 6.283667 9.210217 9.955041 5.601898 7.368122 25 C 4.971444 7.900648 8.997946 4.468935 6.317130 26 C 5.201961 2.364318 3.615049 2.348537 2.872072 27 C 6.351670 3.614042 2.343169 2.638654 3.661386 28 C 7.501937 4.067177 1.343404 4.019838 4.604101 29 C 7.737762 3.611831 2.346865 4.929167 4.932914 30 C 6.829316 2.344237 3.602208 4.779934 4.373732 31 C 5.526762 1.356266 4.054577 3.668390 3.340232 32 H 8.276239 6.185280 6.179474 4.913512 3.114597 33 H 6.211948 2.660350 5.870994 4.673737 2.126095 34 H 4.145781 4.754688 5.716506 0.972072 3.442221 35 H 2.843241 2.357851 6.089107 3.348210 4.013607 36 H 2.443140 7.128057 10.549640 6.051612 6.847212 37 H 4.411487 8.641015 11.382732 6.625499 7.496945 38 H 6.754498 10.700741 12.724724 8.014503 9.048842 39 H 7.106404 9.650441 9.801511 5.770631 7.691271 40 H 4.913672 7.290275 7.979132 3.595531 5.788783 41 H 6.502345 4.497879 2.584146 2.246042 3.927313 42 H 8.761766 4.498388 2.586522 5.968689 5.892718 43 H 7.264148 2.557226 4.498853 5.744054 5.026790 44 H 3.694634 2.322709 6.407259 3.345365 2.051710 45 H 3.620453 3.890782 6.706619 2.571430 2.056635 46 H 4.225980 4.805522 5.412446 2.564426 5.211674 47 H 3.541760 4.576893 6.402758 3.901859 5.932318 48 H 4.649486 3.725743 4.679349 3.267886 5.180907 6 7 8 9 10 6 N 0.000000 7 N 2.259585 0.000000 8 N 4.845884 6.686058 0.000000 9 N 9.803562 12.011940 7.607130 0.000000 10 C 1.318826 1.356058 6.147770 10.858608 0.000000 11 C 2.201665 1.318039 5.760681 11.724038 2.082394 12 C 2.439068 3.586839 3.289881 9.914308 3.466706 13 C 3.201877 4.418210 2.955917 9.964998 4.225370 14 C 4.645084 5.818873 2.463703 10.009059 5.716165 15 C 5.693649 6.888652 3.132894 10.285929 6.728267 16 C 4.968003 6.462167 1.301295 8.865828 6.185732 17 C 6.453704 8.093678 2.300804 7.744515 7.707337 18 C 5.732700 7.613885 1.376296 6.844066 7.037551 19 C 8.877920 11.094498 6.465411 1.159266 9.987431 20 C 6.212206 8.285232 2.455630 5.378032 7.507654 21 C 7.211999 9.243514 3.728865 4.819506 8.465163 22 C 7.956602 10.070019 4.867211 3.501157 9.165210 23 C 7.824654 10.034306 5.070867 2.586504 9.004929 24 C 6.913583 9.160027 4.228826 3.502098 8.110540 25 C 6.049935 8.249693 2.849508 4.821222 7.318312 26 C 3.631790 4.166324 4.412123 11.316322 4.266316 27 C 4.011591 4.538965 5.170841 11.532280 4.476451 28 C 4.976595 4.960205 6.513318 12.857227 5.135012 29 C 5.565572 5.071842 7.180529 13.915961 5.587298 30 C 5.294840 4.731167 6.659390 13.745745 5.414192 31 C 4.378920 4.265890 5.337103 12.507901 4.774373 32 H 2.094261 2.144543 6.877484 10.883758 1.077354 33 H 3.224524 2.146610 6.090546 12.474453 3.140115 34 H 3.486437 5.404511 1.970599 8.147545 4.731490 35 H 5.066308 5.870289 3.315101 10.915281 6.009241 36 H 7.340205 8.950805 3.340351 7.704941 8.572427 37 H 7.600556 9.494290 4.074443 5.620307 8.833632 38 H 8.821608 10.885607 5.825185 3.482054 9.997690 39 H 7.098898 9.357495 4.862394 3.484339 8.230389 40 H 5.516994 7.701581 2.492313 5.633043 6.779137 41 H 3.960760 4.908818 4.923756 10.757905 4.542733 42 H 6.477330 5.757956 8.249043 14.924133 6.353902 43 H 6.050032 5.203142 7.413772 14.634732 6.073996 44 H 3.282443 3.901230 3.765140 10.638622 4.106559 45 H 2.613397 4.194692 2.694850 8.935183 3.810776 46 H 5.623140 7.070971 2.924397 9.530270 6.709782 47 H 6.654014 7.842289 3.442323 10.482834 7.719865 48 H 5.884861 6.795715 4.132689 11.226985 6.764796 11 12 13 14 15 11 C 0.000000 12 C 2.505994 0.000000 13 C 3.436507 1.547804 0.000000 14 C 4.696444 2.529289 1.560527 0.000000 15 C 5.865503 3.896847 2.549812 1.529009 0.000000 16 C 5.365980 2.891636 2.504081 1.499505 2.477828 17 C 7.053790 4.642536 4.772439 3.903960 4.684353 18 C 6.702693 4.262974 4.239694 3.656743 4.326499 19 C 10.733117 8.839617 8.885175 8.882287 9.190851 20 C 7.544293 5.243142 5.251844 4.913025 5.438029 21 C 8.525397 6.305386 6.507890 6.130659 6.726425 22 C 9.480921 7.378313 7.567871 7.321094 7.829922 23 C 9.565550 7.551187 7.588282 7.508832 7.868137 24 C 8.705050 6.693696 6.547225 6.558993 6.806020 25 C 7.659081 5.493497 5.293078 5.200836 5.505890 26 C 3.285535 2.527487 1.516851 2.516101 3.004791 27 C 4.013236 3.634621 2.525458 3.555603 3.569550 28 C 4.594404 4.770165 3.793306 4.696621 4.573753 29 C 4.610147 5.105681 4.333916 5.072148 5.081989 30 C 3.982483 4.384365 3.832050 4.406080 4.702855 31 C 3.267781 3.082573 2.547034 3.133257 3.708077 32 H 3.122409 4.452607 5.121337 6.637290 7.566193 33 H 1.077270 2.824940 3.696337 4.707921 5.893956 34 H 4.694266 2.632825 1.919761 2.485189 3.015585 35 H 4.637593 2.754771 2.157771 1.089716 2.154176 36 H 7.918985 5.582879 5.822230 4.937075 5.690108 37 H 8.695934 6.479659 6.811368 6.305531 7.011746 38 H 10.304124 8.248730 8.533558 8.253429 8.806883 39 H 9.012945 7.141688 6.878231 7.026692 7.140646 40 H 7.121577 4.991419 4.561302 4.567217 4.732087 41 H 4.518234 3.892159 2.721516 3.781540 3.656907 42 H 5.433489 6.152666 5.413253 6.115551 6.038440 43 H 4.440913 5.042705 4.676246 5.094394 5.453927 44 H 2.642231 1.086431 2.182567 2.664525 4.134960 45 H 3.273988 1.087410 2.157235 2.845261 4.211486 46 H 6.179403 4.173629 2.771143 2.157444 1.088285 47 H 6.753036 4.686896 3.498848 2.163946 1.088425 48 H 5.816430 4.235961 2.804514 2.165167 1.088510 16 17 18 19 20 16 C 0.000000 17 C 2.424390 0.000000 18 C 2.222921 1.367322 0.000000 19 C 7.716187 6.598555 5.684802 0.000000 20 C 3.586394 2.530871 1.466111 4.218767 0.000000 21 C 4.713861 3.016050 2.496420 3.708660 1.398710 22 C 5.964410 4.393106 3.763986 2.446793 2.417071 23 C 6.305743 5.195689 4.257569 1.427239 2.791529 24 C 5.520918 4.937611 3.753256 2.446970 2.417436 25 C 4.140268 3.760427 2.478850 3.709731 1.398097 26 C 3.835093 6.191620 5.724099 10.263645 6.737336 27 C 4.829005 7.189296 6.533267 10.541631 7.367358 28 C 6.072229 8.467857 7.877628 11.884963 8.743474 29 C 6.522349 8.910552 8.508893 12.905337 9.520483 30 C 5.827911 8.132530 7.910289 12.687276 9.048333 31 C 4.498742 6.779436 6.559746 11.430656 7.715573 32 H 7.055044 8.490337 7.722913 10.095459 8.027614 33 H 5.475699 7.186324 7.020421 11.446406 8.013976 34 H 2.477691 4.221707 3.211347 7.092646 3.809283 35 H 2.117400 4.259022 4.326429 9.774929 5.691139 36 H 3.478928 1.076092 2.207013 6.598313 2.933761 37 H 4.824649 2.720115 2.721691 4.570981 2.155447 38 H 6.851480 5.051747 4.635010 2.666769 3.396721 39 H 6.157513 5.875176 4.619334 2.667650 3.397074 40 H 3.755506 4.030762 2.676195 4.581195 2.143970 41 H 4.849745 7.105587 6.272962 9.809442 6.925973 42 H 7.579629 9.970358 9.580963 13.927901 10.589022 43 H 6.472738 8.680799 8.600326 13.559202 9.809207 44 H 3.045174 4.661411 4.599963 9.539785 5.745353 45 H 2.629373 3.925994 3.453082 7.858002 4.314047 46 H 2.745110 4.784559 4.141471 8.471728 5.014567 47 H 2.699846 4.528840 4.396301 9.379221 5.560159 48 H 3.427733 5.714688 5.375355 10.149582 6.474967 21 22 23 24 25 21 C 0.000000 22 C 1.381132 0.000000 23 C 2.404375 1.398578 0.000000 24 C 2.782293 2.421059 1.397347 0.000000 25 C 2.408841 2.782307 2.404392 1.382382 0.000000 26 C 8.014998 9.054588 9.003978 7.892279 6.681257 27 C 8.708107 9.621638 9.375617 8.148086 7.055226 28 C 10.085053 11.003208 10.739435 9.493551 8.421290 29 C 10.819985 11.835039 11.699369 10.513160 9.363495 30 C 10.277624 11.386562 11.411360 10.323199 9.091522 31 C 8.921268 10.049522 10.129567 9.090979 7.831378 32 H 8.944772 9.509308 9.233470 8.345569 7.705080 33 H 8.977292 10.028917 10.219618 9.388617 8.260498 34 H 5.152485 6.030524 5.848752 4.710264 3.526757 35 H 6.801528 8.063583 8.378246 7.512327 6.140419 36 H 2.911159 4.235866 5.266830 5.287210 4.292407 37 H 1.080682 2.126358 3.378910 3.862838 3.393028 38 H 2.140429 1.080166 2.151498 3.398990 3.862452 39 H 3.862553 3.399310 2.150506 1.080271 2.141620 40 H 3.385956 3.861955 3.384375 2.136955 1.079683 41 H 8.289205 9.090901 8.712476 7.428505 6.433214 42 H 11.894668 12.901078 12.739681 11.534039 10.403984 43 H 10.987313 12.146529 12.256303 11.218202 9.956632 44 H 6.704656 7.876095 8.209980 7.452555 6.204580 45 H 5.304380 6.352262 6.570528 5.803907 4.638056 46 H 6.364662 7.339417 7.211417 6.058170 4.838557 47 H 6.751591 7.895572 8.042164 7.079216 5.778804 48 H 7.781653 8.868667 8.851817 7.734369 6.464949 26 27 28 29 30 26 C 0.000000 27 C 1.391024 0.000000 28 C 2.398480 1.382458 0.000000 29 C 2.817092 2.425045 1.382216 0.000000 30 C 2.437655 2.783537 2.376939 1.387918 0.000000 31 C 1.389901 2.373251 2.711197 2.385743 1.380340 32 H 5.149035 5.148475 5.729048 6.279737 6.274734 33 H 3.381081 4.288567 4.716310 4.430029 3.545349 34 H 3.182064 3.591223 4.972935 5.854782 5.615196 35 H 2.708613 3.937687 4.875898 4.948053 4.036840 36 H 7.234515 8.257883 9.529663 9.937164 9.110654 37 H 8.322255 9.152498 10.511682 11.131654 10.466859 38 H 10.033767 10.647681 12.030113 12.829762 12.333076 39 H 8.111185 8.184826 9.482172 10.596099 10.546148 40 H 5.855484 6.109195 7.457135 8.454586 8.278865 41 H 2.141478 1.078126 2.141885 3.396436 3.861570 42 H 3.896469 3.396145 2.140296 1.079623 2.158426 43 H 3.400768 3.862810 3.371304 2.159234 1.079845 44 H 2.896268 4.194400 5.172826 5.233418 4.260474 45 H 3.444024 4.433358 5.669120 6.124884 5.452056 46 H 3.360644 3.613821 4.718987 5.486796 5.325220 47 H 3.996390 4.612472 5.523973 5.913405 5.448123 48 H 2.663965 3.039358 3.796201 4.215557 3.950531 31 32 33 34 35 31 C 0.000000 32 H 5.732624 0.000000 33 H 2.922879 4.152169 0.000000 34 H 4.416679 5.374614 5.236586 0.000000 35 H 2.802230 7.008258 4.401109 3.493655 0.000000 36 H 7.760870 9.336269 8.021887 5.257737 5.199074 37 H 9.092495 9.385876 9.045268 5.698093 6.826652 38 H 10.981561 10.324811 10.831149 7.059415 8.935914 39 H 9.386469 8.358399 9.764259 4.971787 8.039696 40 H 7.075522 7.179849 7.735586 2.704055 5.585981 41 H 3.358154 5.069080 4.986631 3.153219 4.414211 42 H 3.376679 6.964965 5.203603 6.903975 5.945559 43 H 2.129228 6.954757 3.776674 6.532784 4.528114 44 H 2.969403 5.152402 2.545913 3.532559 2.452478 45 H 4.131263 4.677597 3.708794 2.391916 3.254946 46 H 4.353548 7.438137 6.384987 2.558399 3.053980 47 H 4.500808 8.581907 6.690262 3.844871 2.509529 48 H 3.199825 7.600797 5.768275 3.656547 2.478405 36 37 38 39 40 36 H 0.000000 37 H 2.267293 0.000000 38 H 4.688197 2.450296 0.000000 39 H 6.301821 4.943074 4.290420 0.000000 40 H 4.765760 4.285081 4.942112 2.466913 0.000000 41 H 8.178798 8.844682 10.140704 7.361153 5.435382 42 H 10.992382 12.209773 13.900556 11.578321 9.476045 43 H 9.606031 11.091748 13.059258 11.495024 9.190210 44 H 5.521666 6.710965 8.681351 7.993430 5.787674 45 H 4.822896 5.491069 7.200306 6.329732 4.284487 46 H 5.802241 6.805701 8.360670 6.282078 3.963980 47 H 5.432162 6.942065 8.821231 7.491487 5.123228 48 H 6.719420 8.074283 9.858250 7.987263 5.620979 41 42 43 44 45 41 H 0.000000 42 H 4.276548 0.000000 43 H 4.940919 2.517961 0.000000 44 H 4.653920 6.242892 4.712720 0.000000 45 H 4.477392 7.181766 6.118613 1.767484 0.000000 46 H 3.374842 6.438691 6.188624 4.650933 4.329260 47 H 4.722896 6.817060 6.074509 4.768331 4.905219 48 H 3.317035 5.104935 4.706159 4.427513 4.775391 46 47 48 46 H 0.000000 47 H 1.769846 0.000000 48 H 1.768576 1.767190 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390379 0.0703805 0.0657241 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4248037609 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3849577428 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000158 -0.000396 0.000474 Rot= 1.000000 0.000015 -0.000002 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 830. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1364 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 830. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 2683 2542. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699426 A.U. after 7 cycles NFock= 7 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 -0.000002066 0.000001657 0.000000804 2 9 0.000000956 0.000007343 0.000005891 3 9 -0.000002136 -0.000001688 -0.000003220 4 8 0.000024467 -0.000004922 -0.000000597 5 7 -0.000005332 -0.000016455 -0.000001745 6 7 0.000008411 -0.000004435 0.000013465 7 7 0.000004223 -0.000015894 0.000002258 8 7 -0.000012939 0.000013722 0.000000078 9 7 -0.000017646 -0.000002283 -0.000006533 10 6 -0.000005403 0.000014173 -0.000007857 11 6 0.000008629 -0.000012255 -0.000011561 12 6 0.000000201 -0.000000649 -0.000004095 13 6 -0.000030428 -0.000003692 -0.000001160 14 6 0.000031351 0.000032204 0.000006595 15 6 -0.000019592 -0.000000399 -0.000000357 16 6 0.000000715 -0.000015930 0.000011498 17 6 -0.000002130 0.000000764 0.000001245 18 6 0.000000378 -0.000000195 0.000004213 19 6 0.000018741 -0.000008673 -0.000004049 20 6 -0.000003348 0.000002768 -0.000005992 21 6 0.000001722 -0.000007214 0.000010461 22 6 -0.000016861 0.000007788 -0.000012323 23 6 -0.000003035 -0.000006455 0.000004877 24 6 -0.000010443 0.000001111 -0.000008164 25 6 0.000006749 -0.000005718 -0.000000430 26 6 0.000006415 0.000003819 -0.000002017 27 6 0.000005210 -0.000009744 0.000010214 28 6 -0.000011075 0.000008198 -0.000009134 29 6 0.000015992 -0.000004244 -0.000005110 30 6 -0.000002112 0.000001955 0.000012698 31 6 -0.000005437 0.000002800 -0.000014842 32 1 0.000005079 -0.000005492 -0.000000550 33 1 0.000012535 0.000015929 0.000011769 34 1 -0.000006980 -0.000003136 -0.000000894 35 1 -0.000002052 0.000007614 0.000000738 36 1 -0.000000790 0.000007240 0.000003590 37 1 0.000000747 -0.000002000 0.000002846 38 1 -0.000002880 -0.000001502 0.000002804 39 1 0.000000567 -0.000005718 -0.000005118 40 1 0.000002344 -0.000004462 -0.000000688 41 1 -0.000005088 0.000003906 0.000000419 42 1 0.000000737 0.000000903 0.000001397 43 1 0.000000661 0.000004053 0.000001914 44 1 0.000002452 0.000006770 -0.000000373 45 1 0.000007476 -0.000007904 -0.000002156 46 1 0.000002571 0.000003958 0.000002148 47 1 0.000001111 0.000004448 0.000001685 48 1 -0.000002666 -0.000002065 -0.000004639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032204 RMS 0.000008652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020808 RMS 0.000004900 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= -1.11D-07 DEPred=-9.59D-08 R= 1.16D+00 Trust test= 1.16D+00 RLast= 3.61D-03 DXMaxT set to 1.06D-01 ITU= 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00219 0.00340 0.00401 0.00467 0.00787 Eigenvalues --- 0.01079 0.01196 0.01333 0.01675 0.01775 Eigenvalues --- 0.01836 0.01860 0.01930 0.02115 0.02122 Eigenvalues --- 0.02180 0.02188 0.02196 0.02225 0.02227 Eigenvalues --- 0.02233 0.02246 0.02256 0.02261 0.02266 Eigenvalues --- 0.02281 0.02298 0.02306 0.02317 0.02318 Eigenvalues --- 0.02341 0.02407 0.02511 0.02619 0.02759 Eigenvalues --- 0.03744 0.04583 0.04976 0.05259 0.05480 Eigenvalues --- 0.05653 0.05685 0.05731 0.05996 0.06814 Eigenvalues --- 0.07337 0.07840 0.08112 0.09677 0.12756 Eigenvalues --- 0.15668 0.15859 0.15955 0.15962 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16006 Eigenvalues --- 0.16014 0.16064 0.16193 0.16435 0.16861 Eigenvalues --- 0.19122 0.19699 0.21192 0.22027 0.22409 Eigenvalues --- 0.22680 0.22992 0.23413 0.23559 0.23845 Eigenvalues --- 0.24039 0.24432 0.24620 0.24991 0.25020 Eigenvalues --- 0.25078 0.25249 0.25646 0.25911 0.26261 Eigenvalues --- 0.29609 0.29822 0.30485 0.30875 0.31093 Eigenvalues --- 0.33549 0.34475 0.34649 0.34974 0.35032 Eigenvalues --- 0.35107 0.35245 0.35333 0.35832 0.35950 Eigenvalues --- 0.35993 0.36005 0.36011 0.36034 0.36204 Eigenvalues --- 0.36329 0.36415 0.36485 0.37166 0.37702 Eigenvalues --- 0.38854 0.40612 0.41238 0.42158 0.42918 Eigenvalues --- 0.43429 0.44079 0.46098 0.46111 0.46657 Eigenvalues --- 0.47288 0.47480 0.47775 0.47875 0.48431 Eigenvalues --- 0.48842 0.50011 0.50572 0.51742 0.53134 Eigenvalues --- 0.53573 0.54224 0.54500 0.56652 0.60242 Eigenvalues --- 0.64430 0.66517 1.28645 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.03701783D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.01363 -1.01470 0.07110 0.01038 -0.08512 RFO-DIIS coefs: 0.00471 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00161624 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27242 0.00000 0.00004 -0.00001 0.00003 3.27244 R2 3.23562 0.00000 -0.00003 0.00002 -0.00002 3.23560 R3 2.56297 0.00000 -0.00002 0.00001 -0.00001 2.56296 R4 2.53867 0.00000 0.00006 -0.00002 0.00004 2.53871 R5 2.65380 0.00002 0.00009 -0.00000 0.00009 2.65389 R6 1.83695 0.00000 -0.00001 0.00001 -0.00000 1.83695 R7 2.54838 0.00001 0.00001 0.00001 0.00002 2.54841 R8 2.53797 0.00000 -0.00005 0.00002 -0.00003 2.53794 R9 2.72470 -0.00001 0.00005 -0.00003 0.00002 2.72472 R10 2.49222 0.00001 -0.00001 0.00001 0.00001 2.49223 R11 2.56258 -0.00002 0.00001 -0.00003 -0.00002 2.56256 R12 2.49073 -0.00001 0.00004 -0.00002 0.00001 2.49075 R13 2.45909 -0.00001 -0.00004 -0.00000 -0.00004 2.45905 R14 2.60082 -0.00000 0.00003 -0.00001 0.00002 2.60084 R15 2.19070 -0.00001 -0.00000 -0.00000 -0.00001 2.19069 R16 2.03590 -0.00000 -0.00000 0.00000 0.00000 2.03591 R17 2.03575 -0.00000 0.00000 -0.00001 -0.00001 2.03574 R18 2.92493 -0.00001 -0.00007 0.00002 -0.00004 2.92488 R19 2.05306 0.00000 0.00002 -0.00001 0.00001 2.05307 R20 2.05491 0.00000 -0.00001 0.00000 -0.00001 2.05490 R21 2.94897 -0.00002 -0.00006 -0.00004 -0.00011 2.94886 R22 2.86643 0.00001 -0.00007 0.00006 -0.00002 2.86642 R23 2.88941 0.00001 -0.00004 0.00005 0.00001 2.88942 R24 2.83365 0.00001 -0.00000 0.00004 0.00004 2.83369 R25 2.05927 0.00000 0.00002 -0.00001 0.00002 2.05928 R26 2.05656 0.00000 -0.00001 0.00001 0.00001 2.05657 R27 2.05683 -0.00000 0.00002 -0.00002 0.00000 2.05683 R28 2.05699 0.00000 -0.00000 0.00001 0.00001 2.05699 R29 2.58386 0.00000 0.00001 0.00000 0.00001 2.58388 R30 2.03352 0.00000 -0.00001 0.00000 -0.00000 2.03351 R31 2.77055 -0.00000 -0.00000 0.00001 0.00001 2.77055 R32 2.69709 0.00000 0.00002 -0.00001 0.00001 2.69710 R33 2.64318 0.00001 -0.00000 0.00002 0.00002 2.64319 R34 2.64202 0.00001 -0.00003 0.00003 0.00000 2.64202 R35 2.60996 -0.00001 0.00001 -0.00003 -0.00002 2.60994 R36 2.04219 -0.00000 -0.00000 -0.00000 -0.00001 2.04219 R37 2.64293 0.00001 -0.00003 0.00002 -0.00000 2.64293 R38 2.04122 0.00000 -0.00000 0.00001 0.00001 2.04122 R39 2.64060 0.00000 -0.00002 0.00001 -0.00001 2.64059 R40 2.61232 -0.00001 0.00002 -0.00002 -0.00000 2.61232 R41 2.04142 0.00000 -0.00001 0.00001 0.00001 2.04142 R42 2.04030 0.00000 -0.00000 -0.00001 -0.00001 2.04030 R43 2.62865 -0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62653 0.00001 -0.00002 0.00003 0.00001 2.62654 R45 2.61247 0.00001 -0.00003 0.00003 -0.00000 2.61246 R46 2.03736 -0.00001 -0.00000 -0.00001 -0.00001 2.03735 R47 2.61201 -0.00001 -0.00001 -0.00002 -0.00002 2.61199 R48 2.62278 0.00001 0.00000 0.00001 0.00002 2.62280 R49 2.04019 -0.00000 -0.00001 0.00000 -0.00001 2.04019 R50 2.60846 -0.00001 0.00001 -0.00002 -0.00000 2.60846 R51 2.04061 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 0.00000 -0.00001 0.00000 -0.00001 1.56189 A2 1.85610 -0.00001 -0.00000 -0.00008 -0.00008 1.85602 A3 1.91579 -0.00000 0.00004 -0.00003 0.00001 1.91579 A4 2.12651 0.00000 -0.00010 0.00006 -0.00003 2.12648 A5 2.23827 0.00000 0.00004 -0.00002 0.00003 2.23830 A6 1.78434 -0.00000 -0.00005 0.00003 -0.00002 1.78431 A7 1.78511 0.00000 -0.00005 0.00003 -0.00002 1.78509 A8 1.95839 0.00001 0.00002 0.00002 0.00004 1.95843 A9 2.01204 0.00000 0.00006 -0.00003 0.00003 2.01207 A10 2.12105 -0.00000 -0.00000 0.00000 0.00000 2.12105 A11 2.15006 -0.00000 -0.00006 0.00003 -0.00003 2.15003 A12 1.92747 0.00000 0.00001 0.00000 0.00001 1.92749 A13 2.13855 0.00001 -0.00004 0.00007 0.00003 2.13859 A14 2.21709 -0.00001 0.00003 -0.00008 -0.00005 2.21704 A15 1.97197 -0.00000 -0.00004 0.00005 0.00000 1.97197 A16 1.87896 -0.00000 -0.00000 -0.00000 -0.00001 1.87896 A17 1.88474 0.00000 -0.00006 -0.00001 -0.00007 1.88467 A18 1.93169 0.00000 0.00007 -0.00000 0.00006 1.93175 A19 1.89600 -0.00001 0.00000 -0.00005 -0.00005 1.89595 A20 1.89881 0.00000 0.00004 0.00002 0.00005 1.89887 A21 1.91458 -0.00000 -0.00001 -0.00003 -0.00004 1.91454 A22 1.92781 0.00000 -0.00001 -0.00001 -0.00002 1.92779 A23 1.86678 -0.00000 0.00006 -0.00007 -0.00002 1.86676 A24 1.90101 -0.00001 -0.00003 0.00001 -0.00002 1.90099 A25 1.93935 0.00001 -0.00001 0.00008 0.00007 1.93942 A26 1.91436 0.00000 0.00000 0.00002 0.00003 1.91439 A27 1.94142 -0.00000 0.00006 -0.00003 0.00002 1.94144 A28 1.91668 0.00001 0.00004 0.00007 0.00011 1.91679 A29 1.87948 0.00000 -0.00004 0.00003 -0.00001 1.87947 A30 1.91636 -0.00001 -0.00002 -0.00006 -0.00009 1.91627 A31 1.91201 0.00000 0.00001 -0.00001 0.00000 1.91202 A32 1.89704 -0.00000 -0.00004 0.00000 -0.00004 1.89700 A33 1.91797 -0.00001 0.00004 -0.00007 -0.00003 1.91794 A34 1.92682 0.00000 -0.00002 0.00003 0.00001 1.92683 A35 1.92843 0.00001 -0.00001 0.00006 0.00005 1.92848 A36 1.89886 0.00000 -0.00001 -0.00000 -0.00001 1.89885 A37 1.89675 -0.00000 0.00002 -0.00003 -0.00001 1.89673 A38 1.89438 -0.00000 -0.00002 0.00001 -0.00001 1.89437 A39 1.98568 -0.00000 -0.00000 -0.00001 -0.00001 1.98567 A40 2.14998 0.00000 -0.00016 0.00006 -0.00010 2.14987 A41 2.14750 -0.00000 0.00017 -0.00005 0.00011 2.14761 A42 1.92934 -0.00000 0.00004 -0.00000 0.00003 1.92938 A43 2.10596 0.00000 -0.00006 -0.00000 -0.00006 2.10590 A44 2.24774 0.00000 0.00002 0.00001 0.00003 2.24777 A45 1.98942 -0.00000 -0.00004 -0.00001 -0.00005 1.98937 A46 2.08545 -0.00001 0.00002 -0.00001 0.00001 2.08546 A47 2.20829 0.00001 0.00002 0.00002 0.00004 2.20833 A48 2.11581 -0.00000 0.00003 -0.00002 0.00001 2.11582 A49 2.09180 0.00000 0.00003 0.00002 0.00004 2.09184 A50 2.07558 0.00000 -0.00005 0.00000 -0.00005 2.07553 A51 2.10835 -0.00000 0.00002 -0.00000 0.00002 2.10838 A52 2.09827 0.00000 0.00004 0.00001 0.00005 2.09832 A53 2.07647 -0.00000 -0.00007 -0.00001 -0.00008 2.07640 A54 2.09017 0.00000 0.00002 -0.00000 0.00002 2.09019 A55 2.10033 -0.00000 -0.00001 -0.00000 -0.00002 2.10031 A56 2.09266 0.00000 -0.00001 0.00001 -0.00000 2.09266 A57 2.09372 0.00000 0.00002 -0.00000 0.00002 2.09374 A58 2.09547 -0.00000 0.00001 -0.00000 0.00001 2.09548 A59 2.09399 -0.00000 -0.00003 0.00001 -0.00003 2.09396 A60 2.09018 0.00000 0.00001 0.00000 0.00001 2.09019 A61 2.09271 0.00000 0.00000 0.00000 0.00001 2.09272 A62 2.10029 -0.00000 -0.00002 -0.00001 -0.00002 2.10027 A63 2.10808 -0.00000 0.00003 -0.00001 0.00003 2.10811 A64 2.08171 0.00001 0.00001 0.00003 0.00005 2.08176 A65 2.09337 -0.00001 -0.00005 -0.00003 -0.00007 2.09330 A66 2.10322 -0.00001 0.00009 -0.00009 0.00000 2.10323 A67 2.13499 0.00001 -0.00011 0.00010 -0.00001 2.13498 A68 2.04496 -0.00000 0.00002 -0.00001 0.00001 2.04497 A69 2.08946 -0.00000 -0.00004 0.00001 -0.00002 2.08944 A70 2.09014 -0.00000 0.00007 -0.00004 0.00003 2.09016 A71 2.10359 0.00000 -0.00003 0.00003 -0.00000 2.10358 A72 2.06888 0.00000 -0.00003 0.00001 -0.00002 2.06886 A73 2.07450 -0.00000 -0.00002 -0.00000 -0.00002 2.07448 A74 2.13981 0.00000 0.00005 -0.00001 0.00004 2.13985 A75 2.06296 -0.00000 -0.00003 0.00000 -0.00003 2.06293 A76 2.09923 0.00000 0.00003 -0.00001 0.00002 2.09926 A77 2.12099 0.00000 -0.00000 0.00001 0.00000 2.12099 A78 2.07769 0.00000 -0.00000 0.00001 0.00001 2.07770 A79 2.12204 0.00000 0.00000 -0.00000 0.00000 2.12204 A80 2.08345 -0.00000 -0.00000 -0.00001 -0.00001 2.08344 A81 2.07419 -0.00000 -0.00004 0.00002 -0.00002 2.07417 A82 2.05733 0.00000 0.00004 -0.00003 0.00002 2.05735 A83 2.15148 -0.00000 -0.00000 -0.00000 -0.00000 2.15148 A84 3.14120 -0.00001 -0.00027 0.00006 -0.00020 3.14099 A85 3.14180 0.00001 -0.00001 0.00013 0.00012 3.14191 D1 0.00038 -0.00000 -0.00007 0.00005 -0.00001 0.00037 D2 3.13376 -0.00000 -0.00018 -0.00012 -0.00030 3.13346 D3 0.00539 0.00000 0.00005 -0.00007 -0.00002 0.00537 D4 -3.11951 -0.00000 -0.00017 -0.00005 -0.00022 -3.11973 D5 1.23331 -0.00000 -0.00024 0.00009 -0.00015 1.23316 D6 -0.86237 0.00001 -0.00019 0.00011 -0.00009 -0.86245 D7 -2.94479 0.00000 -0.00023 0.00013 -0.00010 -2.94490 D8 0.00644 -0.00000 0.00009 -0.00020 -0.00011 0.00633 D9 3.07632 0.00000 -0.00015 0.00004 -0.00011 3.07621 D10 -0.00828 0.00000 -0.00013 0.00028 0.00015 -0.00814 D11 -3.13825 0.00001 -0.00012 0.00040 0.00028 -3.13797 D12 -3.07229 0.00000 0.00013 0.00002 0.00015 -3.07215 D13 0.08093 0.00001 0.00014 0.00014 0.00028 0.08121 D14 -1.35607 0.00000 -0.00031 -0.00003 -0.00034 -1.35641 D15 2.78880 -0.00000 -0.00037 -0.00006 -0.00042 2.78838 D16 0.74134 -0.00001 -0.00038 -0.00007 -0.00045 0.74090 D17 1.69956 0.00000 -0.00060 0.00025 -0.00034 1.69922 D18 -0.43876 0.00000 -0.00065 0.00023 -0.00042 -0.43918 D19 -2.48621 -0.00000 -0.00066 0.00022 -0.00045 -2.48666 D20 -0.00277 0.00000 -0.00002 0.00007 0.00005 -0.00272 D21 3.13062 0.00000 -0.00011 0.00016 0.00005 3.13067 D22 -0.00196 0.00000 -0.00005 0.00009 0.00004 -0.00192 D23 -3.13520 0.00000 0.00004 -0.00000 0.00004 -3.13516 D24 0.00604 -0.00000 0.00011 -0.00022 -0.00011 0.00593 D25 3.13535 -0.00001 0.00009 -0.00034 -0.00025 3.13510 D26 -0.00607 0.00000 0.00006 -0.00002 0.00005 -0.00603 D27 -3.13946 0.00000 0.00018 0.00015 0.00033 -3.13913 D28 0.01047 -0.00000 -0.00003 -0.00004 -0.00007 0.01040 D29 -3.13917 -0.00000 0.00006 -0.00004 0.00002 -3.13915 D30 1.24558 -0.00000 -0.00026 -0.00001 -0.00027 1.24531 D31 -2.92567 -0.00001 -0.00030 -0.00003 -0.00033 -2.92600 D32 -0.81493 -0.00000 -0.00032 0.00006 -0.00026 -0.81519 D33 -2.92901 -0.00000 -0.00025 0.00002 -0.00023 -2.92924 D34 -0.81708 -0.00000 -0.00029 -0.00000 -0.00029 -0.81737 D35 1.29367 0.00000 -0.00030 0.00008 -0.00022 1.29345 D36 -0.84538 0.00000 -0.00016 0.00001 -0.00015 -0.84553 D37 1.26656 -0.00000 -0.00020 -0.00002 -0.00021 1.26634 D38 -2.90588 0.00000 -0.00022 0.00007 -0.00015 -2.90603 D39 -0.97770 0.00000 0.00007 -0.00009 -0.00002 -0.97772 D40 1.14736 -0.00000 0.00010 -0.00014 -0.00004 1.14732 D41 -3.07293 0.00000 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-0.00031 -0.00010 3.08511 D60 3.09606 0.00000 0.00032 -0.00032 -0.00000 3.09606 D61 -1.09258 -0.00000 0.00032 -0.00035 -0.00003 -1.09260 D62 1.00312 0.00000 0.00028 -0.00028 -0.00000 1.00312 D63 2.29692 0.00001 0.00080 0.00026 0.00106 2.29798 D64 -0.85364 0.00001 0.00067 0.00007 0.00074 -0.85290 D65 -1.84631 0.00000 0.00088 0.00022 0.00110 -1.84521 D66 1.28631 0.00000 0.00075 0.00004 0.00079 1.28709 D67 0.24493 0.00000 0.00085 0.00018 0.00103 0.24596 D68 -2.90563 0.00000 0.00072 -0.00000 0.00071 -2.90492 D69 -0.00999 -0.00000 -0.00002 0.00008 0.00006 -0.00994 D70 3.14031 -0.00000 -0.00012 0.00008 -0.00003 3.14028 D71 3.11318 0.00000 0.00021 0.00005 0.00027 3.11345 D72 -0.01970 0.00000 0.00012 0.00006 0.00018 -0.01952 D73 2.94249 0.00000 0.00156 0.00016 0.00172 2.94421 D74 -0.19824 0.00000 0.00156 0.00015 0.00171 -0.19653 D75 -0.20825 0.00000 0.00165 0.00016 0.00182 -0.20643 D76 2.93421 0.00001 0.00165 0.00015 0.00180 2.93601 D77 3.13671 0.00000 0.00004 0.00003 0.00007 3.13678 D78 -0.01928 0.00000 0.00010 0.00005 0.00015 -0.01912 D79 -0.00574 0.00000 0.00005 0.00004 0.00009 -0.00565 D80 3.12146 0.00000 0.00010 0.00007 0.00017 3.12162 D81 -3.13950 -0.00000 -0.00002 -0.00004 -0.00006 -3.13956 D82 -0.00484 -0.00000 -0.00000 -0.00003 -0.00003 -0.00486 D83 0.00294 -0.00000 -0.00002 -0.00005 -0.00007 0.00287 D84 3.13761 0.00000 -0.00000 -0.00004 -0.00004 3.13756 D85 0.00469 0.00000 -0.00004 -0.00001 -0.00005 0.00465 D86 3.13879 -0.00000 -0.00000 0.00000 -0.00000 3.13879 D87 -3.12268 -0.00000 -0.00010 -0.00003 -0.00013 -3.12281 D88 0.01142 -0.00000 -0.00006 -0.00002 -0.00008 0.01134 D89 3.13837 -0.00000 0.00002 0.00000 0.00002 3.13839 D90 -0.00080 -0.00000 0.00001 -0.00002 -0.00001 -0.00082 D91 0.00424 -0.00000 -0.00002 -0.00001 -0.00003 0.00421 D92 -3.13494 -0.00000 -0.00003 -0.00003 -0.00006 -3.13499 D93 -3.14112 0.00000 0.00001 -0.00001 -0.00000 -3.14113 D94 0.00297 -0.00000 -0.00001 -0.00001 -0.00002 0.00295 D95 -0.00195 0.00000 0.00001 0.00001 0.00003 -0.00193 D96 -3.14105 -0.00000 -0.00000 0.00001 0.00001 -3.14104 D97 0.00086 0.00000 -0.00001 0.00002 0.00002 0.00087 D98 -3.13376 -0.00000 -0.00003 0.00001 -0.00002 -3.13378 D99 3.13994 0.00000 0.00001 0.00002 0.00003 3.13997 D100 0.00532 -0.00000 -0.00001 0.00001 0.00000 0.00532 D101 3.13382 -0.00000 -0.00001 -0.00002 -0.00003 3.13378 D102 -0.01033 -0.00000 0.00001 -0.00004 -0.00003 -0.01037 D103 -0.00196 -0.00000 -0.00001 0.00000 -0.00000 -0.00196 D104 3.13708 -0.00000 0.00001 -0.00002 -0.00000 3.13707 D105 0.02898 0.00000 -0.00002 0.00014 0.00012 0.02910 D106 -3.13402 -0.00000 0.00005 -0.00003 0.00002 -3.13400 D107 -3.11855 0.00000 -0.00002 0.00011 0.00009 -3.11846 D108 0.00164 -0.00000 0.00004 -0.00005 -0.00001 0.00163 D109 -3.14147 0.00000 -0.00002 0.00003 0.00001 -3.14146 D110 -0.00115 0.00000 -0.00003 0.00004 0.00001 -0.00114 D111 0.00270 0.00000 -0.00004 0.00005 0.00001 0.00272 D112 -3.14017 0.00000 -0.00005 0.00006 0.00002 -3.14015 D113 -3.13828 -0.00000 0.00002 -0.00003 -0.00001 -3.13829 D114 -0.00168 -0.00000 0.00002 -0.00002 -0.00000 -0.00168 D115 0.00460 -0.00000 0.00003 -0.00004 -0.00001 0.00458 D116 3.14120 -0.00000 0.00003 -0.00004 -0.00000 3.14120 D117 -0.00481 0.00000 0.00001 -0.00001 0.00000 -0.00481 D118 3.13355 0.00000 0.00000 -0.00001 -0.00001 3.13354 D119 -3.14135 -0.00000 0.00000 -0.00001 -0.00001 -3.14136 D120 -0.00299 -0.00000 -0.00000 -0.00002 -0.00002 -0.00301 D121 3.12218 -0.00000 0.00002 -0.00011 -0.00009 3.12210 D122 0.00181 0.00000 -0.00004 0.00006 0.00001 0.00182 D123 -0.01625 -0.00000 0.00003 -0.00011 -0.00008 -0.01632 D124 -3.13662 0.00000 -0.00004 0.00006 0.00002 -3.13660 Item Value Threshold Converged? Maximum Force 0.000021 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.010149 0.000006 NO RMS Displacement 0.001616 0.000004 NO Predicted change in Energy=-5.166921D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901299 8.102538 6.704455 2 9 0 -1.704864 11.026927 3.033081 3 9 0 2.318368 9.179962 -0.077606 4 8 0 1.178889 8.317095 4.486525 5 7 0 1.079979 11.285164 4.982745 6 7 0 2.362596 11.070811 5.339899 7 7 0 2.164681 13.020240 4.214583 8 7 0 -0.478955 7.325564 6.511490 9 7 0 3.573093 4.011601 12.031320 10 6 0 2.968937 12.138393 4.858309 11 6 0 0.983211 12.443933 4.310737 12 6 0 0.046400 10.313094 5.239169 13 6 0 0.063871 9.133653 4.237051 14 6 0 -1.256368 8.316719 4.394081 15 6 0 -1.257805 7.086580 3.485985 16 6 0 -1.425652 7.893523 5.822654 17 6 0 -2.169615 7.375723 8.071214 18 6 0 -0.876211 7.028501 7.795295 19 6 0 2.818533 4.523083 11.315141 20 6 0 0.069721 6.386347 8.713087 21 6 0 -0.205563 6.279266 10.080260 22 6 0 0.689341 5.667524 10.936072 23 6 0 1.888853 5.152626 10.434007 24 6 0 2.177302 5.257524 9.070792 25 6 0 1.272605 5.868995 8.223088 26 6 0 0.190279 9.631053 2.809667 27 6 0 1.220177 9.177030 1.992284 28 6 0 1.314504 9.634153 0.691005 29 6 0 0.417262 10.536766 0.151806 30 6 0 -0.612170 11.000066 0.959249 31 6 0 -0.703598 10.541182 2.257863 32 1 0 4.028464 12.288719 4.982792 33 1 0 0.046564 12.817169 3.931406 34 1 0 1.001697 7.861422 5.326694 35 1 0 -2.084693 8.970929 4.123178 36 1 0 -2.726567 7.232829 8.980805 37 1 0 -1.120498 6.688224 10.484630 38 1 0 0.470336 5.591224 11.991051 39 1 0 3.103927 4.858956 8.684139 40 1 0 1.489290 5.945171 7.168123 41 1 0 1.939732 8.473482 2.379071 42 1 0 0.526749 10.869043 -0.869558 43 1 0 -1.339102 11.711418 0.596457 44 1 0 -0.908267 10.830646 5.206017 45 1 0 0.196940 9.919476 6.241594 46 1 0 -0.405681 6.451788 3.721129 47 1 0 -2.171926 6.512634 3.626137 48 1 0 -1.192821 7.384248 2.440982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.843810 0.000000 3 F 8.625666 5.410550 0.000000 4 O 4.648998 4.215653 4.782703 0.000000 5 N 5.379960 3.409285 5.618953 3.010889 0.000000 6 N 6.195260 4.676277 5.738173 3.116466 1.348559 7 N 7.486482 4.510280 5.761445 4.813036 2.185667 8 N 2.551211 5.225157 7.394592 2.798582 4.521700 9 N 9.328934 12.571393 13.225444 9.010738 10.430856 10 C 7.359080 5.139186 5.791270 4.236132 2.076450 11 C 6.298176 3.296371 5.629717 4.135213 1.343020 12 C 3.965167 2.905737 5.891853 2.415164 1.441860 13 C 3.992933 2.857001 4.868384 1.404376 2.493498 14 C 2.844204 3.065729 5.789638 2.437011 3.823180 15 C 3.753903 3.991406 5.465386 2.907357 5.033253 16 C 1.731703 4.204509 7.105327 2.957751 4.299635 17 C 1.712207 6.239396 9.476315 4.994863 5.948297 18 C 2.538596 6.273177 8.764513 4.102666 5.464092 19 C 8.172356 11.460961 12.317929 7.982039 9.425898 20 C 3.975786 7.546297 9.494049 4.777224 6.239751 21 C 4.689070 8.628495 10.861239 6.112228 7.259222 22 C 6.060411 9.844424 11.674419 6.989745 8.194669 23 C 6.749599 10.109199 11.264897 6.774249 8.244911 24 C 6.283776 9.209298 9.954828 5.601187 7.365371 25 C 4.971562 7.899731 8.997646 4.468095 6.314413 26 C 5.202267 2.364306 3.615051 2.348551 2.872267 27 C 6.351823 3.614035 2.343177 2.638642 3.661522 28 C 7.502028 4.067153 1.343426 4.019827 4.604332 29 C 7.737928 3.611845 2.346860 4.929179 4.933281 30 C 6.829581 2.344245 3.602208 4.779949 4.374148 31 C 5.527119 1.356261 4.054580 3.668413 3.340604 32 H 8.277069 6.185835 6.180326 4.913264 3.114593 33 H 6.213489 2.660724 5.870481 4.673434 2.126099 34 H 4.146051 4.754636 5.716523 0.972070 3.441866 35 H 2.843227 2.357903 6.089107 3.348207 4.013688 36 H 2.443091 7.128427 10.549763 6.052006 6.848044 37 H 4.411492 8.642419 11.383997 6.627040 7.499647 38 H 6.754459 10.701569 12.725830 8.015630 9.050358 39 H 7.106526 9.648979 9.800835 5.769268 7.687187 40 H 4.913908 7.288720 7.978210 3.593513 5.784371 41 H 6.502471 4.497877 2.584132 2.246042 3.927321 42 H 8.761891 4.498401 2.586520 5.968698 5.893103 43 H 7.264441 2.557234 4.498858 5.744070 5.027242 44 H 3.695953 2.322659 6.407231 3.345420 2.051722 45 H 3.621407 3.890741 6.706685 2.571403 2.056591 46 H 4.225319 4.805537 5.412371 2.564384 5.211563 47 H 3.540596 4.576976 6.402741 3.901834 5.932311 48 H 4.648874 3.725839 4.679351 3.267944 5.181054 6 7 8 9 10 6 N 0.000000 7 N 2.259598 0.000000 8 N 4.844988 6.685352 0.000000 9 N 9.801676 12.010020 7.607231 0.000000 10 C 1.318829 1.356047 6.146893 10.856419 0.000000 11 C 2.201668 1.318046 5.760117 11.722589 2.082377 12 C 2.439067 3.586856 3.289397 9.913611 3.466698 13 C 3.202029 4.418084 2.955828 9.964973 4.225379 14 C 4.645050 5.818840 2.463773 10.009253 5.716108 15 C 5.693716 6.888584 3.133273 10.286681 6.728257 16 C 4.967799 6.462168 1.301272 8.865906 6.185572 17 C 6.454045 8.094462 2.300780 7.744575 7.707821 18 C 5.732286 7.613768 1.376305 6.844114 7.037190 19 C 8.876043 11.092661 6.465477 1.159261 9.985302 20 C 6.211270 8.284560 2.455647 5.378076 7.506718 21 C 7.212861 9.244726 3.729022 4.819458 8.466144 22 C 7.956912 10.070625 4.867334 3.501095 9.165584 23 C 7.822997 10.032780 5.070928 2.586506 9.003107 24 C 6.910007 9.156565 4.228772 3.502182 8.106668 25 C 6.046466 8.246467 2.849407 4.821285 7.314686 26 C 3.632346 4.166370 4.412102 11.316384 4.266688 27 C 4.012238 4.538829 5.170899 11.532567 4.476822 28 C 4.977419 4.960241 6.513380 12.857567 5.135639 29 C 5.566493 5.072206 7.180571 13.916174 5.588150 30 C 5.295690 4.731724 6.659361 13.745756 5.415052 31 C 4.379612 4.266323 5.337040 12.507836 4.775030 32 H 2.094265 2.144518 6.876529 10.881167 1.077355 33 H 3.224534 2.146590 6.090216 12.473293 3.140087 34 H 3.486029 5.403955 1.970587 8.147711 4.730952 35 H 5.066388 5.870473 3.315065 10.915319 6.009361 36 H 7.340700 8.951833 3.340341 7.705041 8.573115 37 H 7.603109 9.497385 4.074755 5.620174 8.836476 38 H 8.822944 10.887357 5.825348 3.481944 9.999222 39 H 7.093705 9.352309 4.862263 3.484501 8.224683 40 H 5.511556 7.696503 2.492115 5.633081 6.773522 41 H 3.961242 4.908433 4.923886 10.758353 4.542847 42 H 6.478302 5.758381 8.249094 14.924388 6.354839 43 H 6.050883 5.203878 7.413716 14.634648 6.074939 44 H 3.282400 3.901317 3.764860 10.637985 4.106558 45 H 2.613176 4.194701 2.694078 8.934333 3.810648 46 H 5.623090 7.070702 2.924887 9.531234 6.709598 47 H 6.654009 7.842281 3.442712 10.483677 7.719837 48 H 5.885189 6.795799 4.133047 11.227789 6.765027 11 12 13 14 15 11 C 0.000000 12 C 2.506008 0.000000 13 C 3.436360 1.547781 0.000000 14 C 4.696440 2.529207 1.560471 0.000000 15 C 5.865459 3.896793 2.549792 1.529014 0.000000 16 C 5.366074 2.891663 2.504144 1.499524 2.477772 17 C 7.054662 4.643205 4.772797 3.903947 4.683943 18 C 6.702723 4.263043 4.239873 3.656813 4.326562 19 C 10.731726 8.838913 8.885093 8.882429 9.191503 20 C 7.543839 5.242899 5.251916 4.913110 5.438312 21 C 8.526647 6.306458 6.508703 6.130908 6.726324 22 C 9.481622 7.378984 7.568497 7.321316 7.830000 23 C 9.564401 7.550589 7.588240 7.508967 7.868712 24 C 8.702209 6.691850 6.546451 6.558992 6.807016 25 C 7.656373 5.491572 5.292213 5.200802 5.506871 26 C 3.285460 2.527521 1.516842 2.516074 3.004779 27 C 4.012983 3.634647 2.525451 3.555564 3.569527 28 C 4.594244 4.770204 3.793287 4.696572 4.573709 29 C 4.610238 5.105765 4.333917 5.072134 5.081967 30 C 3.982772 4.384446 3.832038 4.406066 4.702831 31 C 3.268039 3.082646 2.547024 3.133243 3.708059 32 H 3.122389 4.452602 5.121384 6.637229 7.566197 33 H 1.077267 2.825002 3.696215 4.708051 5.894016 34 H 4.693817 2.632670 1.919743 2.485140 3.015616 35 H 4.637777 2.754705 2.157724 1.089726 2.154190 36 H 7.920075 5.583656 5.822618 4.937037 5.689613 37 H 8.698893 6.481990 6.812863 6.305969 7.011317 38 H 10.305818 8.250072 8.534549 8.253713 8.806742 39 H 9.008660 7.138901 6.876887 7.026585 7.141976 40 H 7.117210 4.988141 4.559542 4.567076 4.733654 41 H 4.517826 3.892177 2.721539 3.781521 3.656912 42 H 5.433607 6.152752 5.413251 6.115534 6.038412 43 H 4.441350 5.042787 4.676230 5.094387 5.453908 44 H 2.642331 1.086439 2.182598 2.664628 4.135060 45 H 3.274037 1.087407 2.157178 2.845037 4.211290 46 H 6.179196 4.173549 2.771111 2.157430 1.088287 47 H 6.753064 4.686826 3.498821 2.163957 1.088427 48 H 5.816486 4.235995 2.804560 2.165211 1.088513 16 17 18 19 20 16 C 0.000000 17 C 2.424380 0.000000 18 C 2.222940 1.367329 0.000000 19 C 7.716241 6.598654 5.684854 0.000000 20 C 3.586408 2.530907 1.466114 4.218816 0.000000 21 C 4.713985 3.015955 2.496435 3.708674 1.398718 22 C 5.964505 4.393061 3.764000 2.446813 2.417085 23 C 6.305793 5.195778 4.257615 1.427245 2.791572 24 C 5.520884 4.937774 3.753291 2.446975 2.417456 25 C 4.140215 3.760608 2.478885 3.709739 1.398099 26 C 3.835144 6.191889 5.724261 10.263633 6.737434 27 C 4.829030 7.189492 6.533449 10.541803 7.367540 28 C 6.072238 8.468003 7.877791 11.885176 8.743656 29 C 6.522391 8.910733 8.509050 12.905446 9.520625 30 C 5.827956 8.132745 7.910409 12.687219 9.048391 31 C 4.498799 6.779704 6.559868 11.430538 7.715606 32 H 7.054821 8.490705 7.722429 10.092952 8.026503 33 H 5.475995 7.187406 7.020671 11.445314 8.013768 34 H 2.477707 4.222027 3.211586 7.092735 3.809472 35 H 2.117394 4.258977 4.326419 9.774932 5.691118 36 H 3.478910 1.076090 2.207034 6.598483 2.933842 37 H 4.824923 2.719904 2.721762 4.570946 2.155485 38 H 6.851604 5.051623 4.635010 2.666797 3.396728 39 H 6.157417 5.875376 4.619359 2.667665 3.397083 40 H 3.755429 4.031084 2.676293 4.581155 2.143997 41 H 4.849787 7.105794 6.273197 9.809755 6.926242 42 H 7.579663 9.970510 9.581113 13.928042 10.589170 43 H 6.472785 8.681014 8.600421 13.559066 9.809222 44 H 3.045426 4.662279 4.600184 9.539171 5.745241 45 H 2.629220 3.926675 3.453024 7.857142 4.313637 46 H 2.745059 4.784178 4.141597 8.472572 5.014970 47 H 2.699716 4.528094 4.396234 9.379966 5.560394 48 H 3.427722 5.714342 5.375450 10.150267 6.475269 21 22 23 24 25 21 C 0.000000 22 C 1.381121 0.000000 23 C 2.404377 1.398577 0.000000 24 C 2.782270 2.421032 1.397341 0.000000 25 C 2.408816 2.782278 2.404394 1.382381 0.000000 26 C 8.015778 9.055224 9.004000 7.891622 6.680541 27 C 8.708911 9.622357 9.375800 8.147630 7.054697 28 C 10.085831 11.003925 10.739648 9.493162 8.420833 29 C 10.820741 11.835707 11.699495 10.512680 9.362974 30 C 10.278333 11.387140 11.411341 10.322552 9.090854 31 C 8.921987 10.050081 10.129494 9.090248 7.830620 32 H 8.945653 9.509549 9.231333 8.341238 7.701113 33 H 8.978650 10.029753 10.218760 9.386243 8.258258 34 H 5.153357 6.031242 5.848868 4.709628 3.525939 35 H 6.801692 8.063701 8.378249 7.512181 6.140253 36 H 2.910936 4.235762 5.266986 5.287519 4.292732 37 H 1.080680 2.126299 3.378878 3.862813 3.393030 38 H 2.140411 1.080169 2.151499 3.398971 3.862427 39 H 3.862533 3.399296 2.150508 1.080274 2.141609 40 H 3.385954 3.861923 3.384342 2.136906 1.079678 41 H 8.290066 9.091708 8.712787 7.428186 6.432802 42 H 11.895413 12.901749 12.739832 11.533604 10.403508 43 H 10.987980 12.147052 12.256216 11.217495 9.955923 44 H 6.705751 7.876783 8.209486 7.450967 6.202975 45 H 5.305516 6.352927 6.569760 5.801723 4.635705 46 H 6.364618 7.339588 7.212172 6.059452 4.839826 47 H 6.751055 7.895328 8.042800 7.080631 5.780226 48 H 7.781660 8.868835 8.852417 7.735312 6.465838 26 27 28 29 30 26 C 0.000000 27 C 1.391023 0.000000 28 C 2.398462 1.382457 0.000000 29 C 2.817102 2.425060 1.382205 0.000000 30 C 2.437656 2.783545 2.376920 1.387927 0.000000 31 C 1.389906 2.373259 2.711178 2.385755 1.380338 32 H 5.149498 5.149002 5.729898 6.280808 6.275749 33 H 3.380870 4.288143 4.715873 4.429789 3.545351 34 H 3.182047 3.591218 4.972931 5.854785 5.615179 35 H 2.708611 3.937684 4.875882 4.948073 4.036851 36 H 7.234805 8.258095 9.529816 9.937348 9.110879 37 H 8.323667 9.153844 10.512984 11.132980 10.468203 38 H 10.034763 10.648737 12.031165 12.830781 12.334020 39 H 8.109974 8.183837 9.481283 10.595112 10.544977 40 H 5.853998 6.107916 7.456017 8.453443 8.277573 41 H 2.141488 1.078120 2.141876 3.396434 3.861571 42 H 3.896476 3.396158 2.140297 1.079620 2.158434 43 H 3.400768 3.862819 3.371290 2.159245 1.079847 44 H 2.896260 4.194378 5.172779 5.233397 4.260448 45 H 3.444032 4.433382 5.669162 6.124958 5.452110 46 H 3.360604 3.613760 4.718912 5.486743 5.325172 47 H 3.996395 4.612466 5.523955 5.913418 5.448135 48 H 2.664024 3.039401 3.796205 4.215574 3.950547 31 32 33 34 35 31 C 0.000000 32 H 5.733371 0.000000 33 H 2.922945 4.152132 0.000000 34 H 4.416658 5.374063 5.236271 0.000000 35 H 2.802234 7.008378 4.401431 3.493603 0.000000 36 H 7.761156 9.336840 8.023188 5.258099 5.198993 37 H 9.093887 9.388695 9.048245 5.699509 6.827041 38 H 10.982492 10.326297 10.832901 7.060439 8.936107 39 H 9.385199 8.352013 9.760589 4.970574 8.039432 40 H 7.074088 7.173820 7.731892 2.701967 5.585719 41 H 3.358165 5.069339 4.986125 3.153254 4.414223 42 H 3.376686 6.966167 5.203366 6.903977 5.945576 43 H 2.129223 6.955859 3.776855 6.532760 4.528128 44 H 2.969392 5.152391 2.546097 3.532537 2.452563 45 H 4.131295 4.677443 3.708936 2.391707 3.254732 46 H 4.353509 7.437957 6.384890 2.558441 3.053981 47 H 4.500817 8.581871 6.690444 3.844867 2.509557 48 H 3.199859 7.601082 5.768367 3.656630 2.478462 36 37 38 39 40 36 H 0.000000 37 H 2.266615 0.000000 38 H 4.687925 2.450197 0.000000 39 H 6.302218 4.943052 4.290419 0.000000 40 H 4.766270 4.285130 4.942082 2.466824 0.000000 41 H 8.179026 8.846030 10.141829 7.360301 5.434177 42 H 10.992532 12.211071 13.901576 11.577397 9.474984 43 H 9.606253 11.093071 13.060153 11.493796 9.188917 44 H 5.522637 6.713304 8.682671 7.991002 5.784981 45 H 4.823717 5.493632 7.201719 6.326568 4.280622 46 H 5.801786 6.805278 8.360597 6.283783 3.966023 47 H 5.431277 6.940840 8.820563 7.493507 5.125639 48 H 6.718972 8.074029 9.858237 7.988501 5.622324 41 42 43 44 45 41 H 0.000000 42 H 4.276543 0.000000 43 H 4.940921 2.517974 0.000000 44 H 4.653918 6.242864 4.712687 0.000000 45 H 4.477422 7.181847 6.118664 1.767522 0.000000 46 H 3.374808 6.438632 6.188583 4.651009 4.329059 47 H 4.722905 6.817068 6.074530 4.768447 4.904968 48 H 3.317100 5.104938 4.706174 4.427646 4.775297 46 47 48 46 H 0.000000 47 H 1.769844 0.000000 48 H 1.768573 1.767187 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390266 0.0703879 0.0657202 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4142296829 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3743841652 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000757 -0.000499 0.000670 Rot= 1.000000 0.000021 -0.000015 0.000014 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1381. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2321 101. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1381. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2406 1383. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699432 A.U. after 7 cycles NFock= 7 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 0.000002345 0.000002646 0.000001444 2 9 -0.000001792 0.000005962 0.000003076 3 9 -0.000012270 0.000003035 0.000006098 4 8 0.000006260 0.000005250 -0.000004183 5 7 -0.000005123 -0.000025451 0.000013812 6 7 0.000003827 -0.000002345 -0.000007700 7 7 -0.000007112 -0.000012947 0.000014972 8 7 0.000001038 0.000000744 0.000000098 9 7 -0.000002878 -0.000005077 -0.000004799 10 6 0.000009718 0.000010228 -0.000004823 11 6 0.000011025 -0.000003673 -0.000024633 12 6 0.000007984 0.000019421 0.000004223 13 6 -0.000003787 -0.000018181 0.000008424 14 6 0.000016121 0.000025679 0.000007272 15 6 -0.000017276 -0.000005405 -0.000004573 16 6 -0.000016962 -0.000005537 0.000005152 17 6 -0.000000058 -0.000002357 0.000004946 18 6 -0.000003380 0.000006156 -0.000000942 19 6 -0.000007857 -0.000004720 -0.000001704 20 6 -0.000003530 0.000001400 -0.000003484 21 6 0.000000862 -0.000003036 0.000009426 22 6 -0.000013906 0.000005019 -0.000002992 23 6 0.000008047 -0.000007860 -0.000000470 24 6 -0.000008771 0.000000466 -0.000008304 25 6 0.000006438 -0.000005992 -0.000004076 26 6 0.000003839 0.000006251 -0.000002568 27 6 -0.000001397 -0.000004928 0.000006778 28 6 0.000011191 -0.000002417 -0.000022231 29 6 0.000002489 -0.000000818 0.000004166 30 6 -0.000002050 0.000003306 0.000008658 31 6 0.000003624 0.000005034 -0.000011782 32 1 0.000005600 -0.000007004 0.000001027 33 1 0.000009089 0.000009259 0.000004565 34 1 -0.000003330 -0.000000136 0.000000482 35 1 0.000000916 0.000003229 0.000000386 36 1 -0.000000996 0.000004686 0.000002611 37 1 0.000000141 -0.000000208 0.000000788 38 1 -0.000001859 -0.000001803 0.000001136 39 1 -0.000001063 -0.000005306 -0.000004123 40 1 -0.000000645 -0.000003747 -0.000000288 41 1 -0.000003529 0.000000667 0.000002738 42 1 0.000001667 0.000001023 -0.000000165 43 1 0.000001775 0.000003663 0.000001754 44 1 0.000003876 -0.000001185 0.000000032 45 1 0.000002269 -0.000003297 -0.000000974 46 1 0.000001238 0.000003877 0.000001315 47 1 0.000001300 0.000005384 0.000001543 48 1 -0.000003111 0.000001043 -0.000002108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025679 RMS 0.000007344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015640 RMS 0.000003668 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -5.63D-08 DEPred=-5.17D-08 R= 1.09D+00 Trust test= 1.09D+00 RLast= 4.49D-03 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00225 0.00294 0.00383 0.00459 0.00791 Eigenvalues --- 0.01077 0.01195 0.01342 0.01675 0.01770 Eigenvalues --- 0.01837 0.01862 0.01922 0.02114 0.02122 Eigenvalues --- 0.02178 0.02188 0.02193 0.02225 0.02227 Eigenvalues --- 0.02235 0.02247 0.02256 0.02261 0.02268 Eigenvalues --- 0.02281 0.02298 0.02306 0.02317 0.02321 Eigenvalues --- 0.02377 0.02451 0.02519 0.02670 0.02804 Eigenvalues --- 0.03778 0.04576 0.04993 0.05236 0.05488 Eigenvalues --- 0.05629 0.05698 0.05961 0.06014 0.06797 Eigenvalues --- 0.07352 0.08074 0.08269 0.09686 0.12757 Eigenvalues --- 0.15654 0.15827 0.15911 0.15976 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16008 Eigenvalues --- 0.16031 0.16058 0.16178 0.16236 0.16858 Eigenvalues --- 0.19033 0.19592 0.21196 0.22033 0.22431 Eigenvalues --- 0.22611 0.22986 0.23521 0.23575 0.23836 Eigenvalues --- 0.24190 0.24590 0.24691 0.24990 0.25019 Eigenvalues --- 0.25026 0.25293 0.25677 0.26102 0.26300 Eigenvalues --- 0.29586 0.29849 0.30699 0.30982 0.31097 Eigenvalues --- 0.33476 0.34334 0.34750 0.34985 0.35031 Eigenvalues --- 0.35104 0.35295 0.35344 0.35833 0.35950 Eigenvalues --- 0.35993 0.35995 0.36016 0.36046 0.36163 Eigenvalues --- 0.36339 0.36417 0.36490 0.37116 0.37659 Eigenvalues --- 0.38990 0.40649 0.41368 0.42164 0.42918 Eigenvalues --- 0.43549 0.44193 0.46088 0.46173 0.46644 Eigenvalues --- 0.47283 0.47503 0.47794 0.47879 0.48376 Eigenvalues --- 0.48845 0.49900 0.50510 0.51671 0.53141 Eigenvalues --- 0.53285 0.53580 0.54576 0.56908 0.60247 Eigenvalues --- 0.64392 0.66636 1.28599 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.65269307D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.09201 0.23553 -0.39972 0.07218 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00047753 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00001 -0.00000 0.00000 3.27245 R2 3.23560 0.00000 -0.00000 0.00001 0.00000 3.23561 R3 2.56296 0.00000 -0.00000 0.00001 0.00001 2.56297 R4 2.53871 -0.00001 0.00002 -0.00002 -0.00001 2.53870 R5 2.65389 -0.00000 0.00004 -0.00002 0.00002 2.65391 R6 1.83695 0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 0.00000 0.00001 0.00000 0.00001 2.54842 R8 2.53794 0.00001 -0.00001 0.00002 0.00001 2.53795 R9 2.72472 -0.00002 0.00001 -0.00002 -0.00002 2.72470 R10 2.49223 0.00000 0.00000 0.00000 0.00001 2.49223 R11 2.56256 -0.00001 -0.00001 -0.00001 -0.00002 2.56254 R12 2.49075 -0.00001 0.00001 -0.00002 -0.00001 2.49074 R13 2.45905 -0.00000 -0.00002 0.00001 -0.00001 2.45904 R14 2.60084 -0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 -0.00000 -0.00000 0.00000 -0.00000 2.19068 R16 2.03591 0.00000 -0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 -0.00000 -0.00000 -0.00000 2.03574 R18 2.92488 -0.00001 -0.00003 0.00002 -0.00001 2.92487 R19 2.05307 -0.00000 0.00001 -0.00001 -0.00000 2.05307 R20 2.05490 -0.00000 -0.00000 -0.00000 -0.00000 2.05490 R21 2.94886 -0.00000 -0.00003 -0.00001 -0.00004 2.94882 R22 2.86642 0.00001 -0.00001 0.00003 0.00002 2.86643 R23 2.88942 0.00001 -0.00001 0.00003 0.00003 2.88945 R24 2.83369 0.00001 0.00001 0.00001 0.00002 2.83371 R25 2.05928 -0.00000 0.00001 -0.00001 0.00000 2.05929 R26 2.05657 0.00000 0.00000 0.00001 0.00001 2.05657 R27 2.05683 -0.00000 0.00000 -0.00001 -0.00001 2.05682 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58388 -0.00000 0.00000 -0.00000 0.00000 2.58388 R30 2.03351 0.00000 -0.00000 0.00000 0.00000 2.03352 R31 2.77055 -0.00000 -0.00000 0.00000 -0.00000 2.77055 R32 2.69710 -0.00000 0.00001 -0.00001 -0.00000 2.69710 R33 2.64319 0.00001 0.00000 0.00001 0.00001 2.64320 R34 2.64202 0.00001 -0.00000 0.00001 0.00001 2.64203 R35 2.60994 -0.00001 -0.00000 -0.00001 -0.00001 2.60993 R36 2.04219 -0.00000 -0.00000 -0.00000 -0.00000 2.04219 R37 2.64293 0.00001 -0.00000 0.00001 0.00001 2.64294 R38 2.04122 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64059 0.00000 -0.00000 0.00001 0.00000 2.64059 R40 2.61232 -0.00001 -0.00000 -0.00001 -0.00001 2.61231 R41 2.04142 0.00000 0.00000 0.00000 0.00001 2.04143 R42 2.04030 -0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 -0.00000 -0.00000 -0.00000 -0.00000 2.62865 R44 2.62654 0.00001 -0.00000 0.00001 0.00001 2.62655 R45 2.61246 0.00001 -0.00000 0.00002 0.00001 2.61248 R46 2.03735 -0.00000 -0.00000 0.00000 -0.00000 2.03735 R47 2.61199 -0.00000 -0.00001 -0.00000 -0.00001 2.61198 R48 2.62280 0.00000 0.00001 0.00000 0.00001 2.62281 R49 2.04019 0.00000 -0.00000 0.00000 -0.00000 2.04019 R50 2.60846 -0.00001 0.00000 -0.00001 -0.00001 2.60845 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56189 0.00000 -0.00000 0.00000 0.00000 1.56189 A2 1.85602 -0.00000 -0.00001 -0.00003 -0.00004 1.85598 A3 1.91579 -0.00001 0.00001 -0.00002 -0.00001 1.91578 A4 2.12648 0.00001 -0.00002 0.00003 0.00001 2.12649 A5 2.23830 -0.00000 0.00001 -0.00001 -0.00000 2.23829 A6 1.78431 0.00000 -0.00002 0.00002 0.00001 1.78432 A7 1.78509 0.00001 -0.00001 0.00003 0.00002 1.78511 A8 1.95843 0.00000 0.00001 -0.00000 0.00001 1.95843 A9 2.01207 -0.00000 0.00002 -0.00003 -0.00001 2.01206 A10 2.12105 -0.00000 -0.00000 -0.00000 -0.00000 2.12105 A11 2.15003 0.00001 -0.00002 0.00003 0.00001 2.15005 A12 1.92749 -0.00000 0.00000 -0.00001 -0.00000 1.92748 A13 2.13859 0.00001 0.00001 0.00003 0.00004 2.13863 A14 2.21704 -0.00001 -0.00001 -0.00003 -0.00004 2.21700 A15 1.97197 -0.00001 -0.00002 -0.00000 -0.00002 1.97195 A16 1.87896 0.00000 -0.00000 0.00002 0.00002 1.87898 A17 1.88467 0.00001 -0.00002 0.00001 -0.00000 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0.00458 -0.00000 -0.00001 -0.00001 -0.00002 0.00457 D116 3.14120 -0.00000 0.00000 -0.00001 -0.00001 3.14118 D117 -0.00481 0.00000 0.00000 -0.00001 -0.00000 -0.00481 D118 3.13354 0.00000 0.00001 0.00000 0.00001 3.13355 D119 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D120 -0.00301 0.00000 -0.00000 0.00001 0.00000 -0.00300 D121 3.12210 0.00000 -0.00000 0.00000 0.00000 3.12210 D122 0.00182 0.00000 -0.00000 0.00002 0.00002 0.00183 D123 -0.01632 0.00000 -0.00000 -0.00000 -0.00001 -0.01633 D124 -3.13660 0.00000 -0.00000 0.00001 0.00001 -3.13659 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.002830 0.000006 NO RMS Displacement 0.000478 0.000004 NO Predicted change in Energy=-1.283334D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901607 8.101991 6.704327 2 9 0 -1.704755 11.027221 3.033149 3 9 0 2.318046 9.179646 -0.077738 4 8 0 1.178768 8.317006 4.486433 5 7 0 1.080244 11.284941 4.982788 6 7 0 2.362812 11.070408 5.340029 7 7 0 2.165244 13.019884 4.214757 8 7 0 -0.479030 7.325724 6.511519 9 7 0 3.573387 4.012326 12.031436 10 6 0 2.969331 12.137940 4.858543 11 6 0 0.983714 12.443673 4.310676 12 6 0 0.046499 10.313055 5.239192 13 6 0 0.063783 9.133652 4.237039 14 6 0 -1.256512 8.316861 4.394119 15 6 0 -1.258160 7.086767 3.485936 16 6 0 -1.425805 7.893507 5.822656 17 6 0 -2.169879 7.375163 8.071058 18 6 0 -0.876337 7.028370 7.795242 19 6 0 2.818779 4.523655 11.315201 20 6 0 0.069690 6.386381 8.713049 21 6 0 -0.205868 6.278749 10.080129 22 6 0 0.689123 5.667188 10.935969 23 6 0 1.889007 5.153016 10.434037 24 6 0 2.177724 5.258458 9.070919 25 6 0 1.272940 5.869744 8.223181 26 6 0 0.190182 9.631068 2.809650 27 6 0 1.219972 9.176889 1.992219 28 6 0 1.314298 9.633992 0.690925 29 6 0 0.417171 10.536742 0.151775 30 6 0 -0.612157 11.000198 0.959271 31 6 0 -0.703596 10.541325 2.257883 32 1 0 4.028860 12.288143 4.983167 33 1 0 0.047161 12.817115 3.931320 34 1 0 1.001574 7.861364 5.326620 35 1 0 -2.084792 8.971174 4.123318 36 1 0 -2.726884 7.232032 8.980579 37 1 0 -1.121103 6.687122 10.484411 38 1 0 0.469898 5.590462 11.990873 39 1 0 3.104636 4.860453 8.684363 40 1 0 1.489860 5.946322 7.168296 41 1 0 1.939444 8.473252 2.378991 42 1 0 0.526662 10.869004 -0.869593 43 1 0 -1.339002 11.711659 0.596516 44 1 0 -0.908086 10.830761 5.206072 45 1 0 0.197005 9.919354 6.241588 46 1 0 -0.405942 6.452009 3.720849 47 1 0 -2.172215 6.512774 3.626293 48 1 0 -1.193438 7.384472 2.440926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844272 0.000000 3 F 8.625690 5.410553 0.000000 4 O 4.649166 4.215686 4.782653 0.000000 5 N 5.380521 3.409360 5.619016 3.010766 0.000000 6 N 6.195717 4.676394 5.738396 3.116378 1.348564 7 N 7.487096 4.510410 5.761623 4.812900 2.185663 8 N 2.551205 5.225183 7.394524 2.798554 4.521477 9 N 9.328934 12.571265 13.225324 9.010634 10.430251 10 C 7.359600 5.139343 5.791593 4.236050 2.076462 11 C 6.298848 3.296404 5.629609 4.135011 1.343023 12 C 3.965697 2.905779 5.891884 2.415138 1.441851 13 C 3.993166 2.857040 4.868380 1.404386 2.493467 14 C 2.844217 3.065813 5.789592 2.437029 3.823147 15 C 3.753617 3.991445 5.465269 2.907421 5.033225 16 C 1.731705 4.204679 7.105296 2.957811 4.299708 17 C 1.712209 6.239742 9.476313 4.995001 5.948703 18 C 2.538597 6.273325 8.764468 4.102713 5.464111 19 C 8.172360 11.460851 12.317794 7.981930 9.425335 20 C 3.975788 7.546344 9.493965 4.777201 6.239548 21 C 4.689058 8.628706 10.861290 6.112376 7.259403 22 C 6.060396 9.844550 11.674438 6.989835 8.194662 23 C 6.749605 10.109132 11.264779 6.774161 8.244435 24 C 6.283793 9.209068 9.954564 5.600905 7.364494 25 C 4.971588 7.899535 8.997386 4.467800 6.313607 26 C 5.202475 2.364314 3.615052 2.348546 2.872287 27 C 6.351912 3.614041 2.343181 2.638599 3.661544 28 C 7.502125 4.067159 1.343423 4.019789 4.604399 29 C 7.738103 3.611849 2.346852 4.929150 4.933371 30 C 6.829850 2.344242 3.602207 4.779938 4.374241 31 C 5.527429 1.356264 4.054580 3.668423 3.340682 32 H 8.277538 6.186020 6.180809 4.913217 3.114603 33 H 6.214273 2.660759 5.870319 4.673293 2.126124 34 H 4.146179 4.754669 5.716473 0.972070 3.441698 35 H 2.843286 2.358012 6.089115 3.348225 4.013684 36 H 2.443089 7.128824 10.549769 6.052159 6.848550 37 H 4.411472 8.642824 11.384174 6.627342 7.500249 38 H 6.754435 10.701789 12.725929 8.015806 9.050573 39 H 7.106552 9.648600 9.800437 5.768825 7.685952 40 H 4.913976 7.288383 7.977800 3.592952 5.783172 41 H 6.502472 4.497874 2.584153 2.245964 3.927286 42 H 8.762057 4.498405 2.586508 5.968664 5.893200 43 H 7.264764 2.557227 4.498857 5.744066 5.027347 44 H 3.696631 2.322687 6.407243 3.345416 2.051729 45 H 3.621924 3.890777 6.706704 2.571371 2.056579 46 H 4.225154 4.805456 5.411966 2.564300 5.211378 47 H 3.540045 4.577179 6.402694 3.901817 5.932297 48 H 4.648577 3.725827 4.679406 3.268193 5.181153 6 7 8 9 10 6 N 0.000000 7 N 2.259586 0.000000 8 N 4.844699 6.685115 0.000000 9 N 9.800865 12.009140 7.607244 0.000000 10 C 1.318832 1.356039 6.146620 10.855454 0.000000 11 C 2.201666 1.318042 5.759924 11.721952 2.082380 12 C 2.439068 3.586847 3.289247 9.913259 3.466705 13 C 3.202053 4.418080 2.955759 9.964835 4.225426 14 C 4.645026 5.818849 2.463781 10.009274 5.716125 15 C 5.693723 6.888596 3.133416 10.286963 6.728304 16 C 4.967821 6.462253 1.301266 8.865914 6.185624 17 C 6.454350 8.094888 2.300777 7.744570 7.708162 18 C 5.732210 7.613759 1.376305 6.844115 7.037121 19 C 8.875278 11.091858 6.465484 1.159260 9.984409 20 C 6.210941 8.284283 2.455645 5.378078 7.506368 21 C 7.212951 9.244873 3.729041 4.819444 8.466225 22 C 7.956794 10.070539 4.867348 3.501085 9.165429 23 C 7.822336 10.032116 5.070937 2.586502 9.002355 24 C 6.908876 9.155447 4.228766 3.502196 8.105432 25 C 6.045435 8.245494 2.849396 4.821293 7.313604 26 C 3.632470 4.166446 4.412062 11.316258 4.266854 27 C 4.012396 4.538923 5.170831 11.532439 4.477041 28 C 4.977633 4.960420 6.513328 12.857441 5.135945 29 C 5.566713 5.072433 7.180540 13.916036 5.588472 30 C 5.295886 4.731942 6.659350 13.745617 5.415334 31 C 4.379772 4.266480 5.337035 12.507708 4.775249 32 H 2.094265 2.144519 6.876230 10.880014 1.077355 33 H 3.224544 2.146562 6.090130 12.472789 3.140080 34 H 3.485844 5.403767 1.970554 8.147630 4.730779 35 H 5.066394 5.870538 3.315039 10.915287 6.009419 36 H 7.341099 8.952386 3.340341 7.705040 8.573563 37 H 7.603652 9.498027 4.074793 5.620147 8.837050 38 H 8.823075 10.887538 5.825368 3.481925 9.999338 39 H 7.092138 9.350730 4.862250 3.484529 8.222957 40 H 5.510069 7.695116 2.492114 5.633077 6.771995 41 H 3.961339 4.908451 4.923782 10.758222 4.542993 42 H 6.478534 5.758633 8.249064 14.924245 6.355185 43 H 6.051077 5.204120 7.413720 14.634503 6.075222 44 H 3.282399 3.901323 3.764780 10.637680 4.106562 45 H 2.613131 4.194675 2.693845 8.933939 3.810607 46 H 5.622930 7.070497 2.925160 9.531682 6.709443 47 H 6.653975 7.842342 3.442717 10.483826 7.719872 48 H 5.885392 6.795962 4.133227 11.228174 6.765278 11 12 13 14 15 11 C 0.000000 12 C 2.506001 0.000000 13 C 3.436267 1.547773 0.000000 14 C 4.696397 2.529185 1.560449 0.000000 15 C 5.865375 3.896790 2.549789 1.529029 0.000000 16 C 5.366178 2.891768 2.504200 1.499536 2.477739 17 C 7.055168 4.643598 4.772969 3.903961 4.683774 18 C 6.702797 4.263118 4.239912 3.656827 4.326582 19 C 10.731147 8.838585 8.884957 8.882443 9.191755 20 C 7.543680 5.242804 5.251876 4.913118 5.438422 21 C 8.526897 6.306662 6.508832 6.130943 6.726336 22 C 9.481668 7.379046 7.568559 7.321343 7.830077 23 C 9.563931 7.550315 7.588128 7.508982 7.868936 24 C 8.701315 6.691279 6.546165 6.558984 6.807353 25 C 7.655578 5.491025 5.291927 5.200791 5.507186 26 C 3.285349 2.527534 1.516851 2.516069 3.004750 27 C 4.012846 3.634659 2.525442 3.555523 3.569445 28 C 4.594147 4.770238 3.793290 4.696545 4.573618 29 C 4.610185 5.105805 4.333927 5.072136 5.081898 30 C 3.982755 4.384486 3.832056 4.406095 4.702797 31 C 3.268011 3.082686 2.547051 3.133282 3.708049 32 H 3.122395 4.452608 5.121460 6.637259 7.566280 33 H 1.077266 2.825039 3.696165 4.708081 5.893989 34 H 4.693614 2.632604 1.919728 2.485154 3.015711 35 H 4.637788 2.754673 2.157708 1.089728 2.154197 36 H 7.920715 5.584115 5.822814 4.937050 5.689407 37 H 8.699605 6.482516 6.813158 6.306033 7.011216 38 H 10.306111 8.250294 8.534698 8.253752 8.806763 39 H 9.007367 7.138086 6.876461 7.026562 7.142416 40 H 7.116020 4.987293 4.559061 4.567064 4.734132 41 H 4.517640 3.892155 2.721502 3.781446 3.656821 42 H 5.433568 6.152795 5.413260 6.115537 6.038338 43 H 4.441378 5.042831 4.676252 5.094432 5.453889 44 H 2.642371 1.086438 2.182598 2.664650 4.135083 45 H 3.274067 1.087406 2.157150 2.844967 4.211255 46 H 6.178921 4.173457 2.770975 2.157414 1.088291 47 H 6.753060 4.686819 3.498814 2.163978 1.088423 48 H 5.816482 4.236076 2.804685 2.165246 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424384 0.000000 18 C 2.222942 1.367329 0.000000 19 C 7.716246 6.598657 5.684857 0.000000 20 C 3.586406 2.530911 1.466113 4.218819 0.000000 21 C 4.713997 3.015929 2.496432 3.708672 1.398722 22 C 5.964510 4.393038 3.763994 2.446819 2.417086 23 C 6.305799 5.195783 4.257619 1.427243 2.791577 24 C 5.520881 4.937795 3.753297 2.446975 2.417455 25 C 4.140213 3.760642 2.478899 3.709739 1.398104 26 C 3.835197 6.192044 5.724302 10.263508 6.737406 27 C 4.829022 7.189547 6.533431 10.541668 7.367472 28 C 6.072241 8.468066 7.877783 11.885043 8.743598 29 C 6.522434 8.910861 8.509079 12.905309 9.520591 30 C 5.828041 8.132951 7.910481 12.687089 9.048387 31 C 4.498904 6.779939 6.559957 11.430419 7.715614 32 H 7.054852 8.490984 7.722301 10.091889 8.026073 33 H 5.476193 7.188013 7.020848 11.444870 8.013725 34 H 2.477752 4.222137 3.211623 7.092646 3.809447 35 H 2.117399 4.259007 4.326416 9.774897 5.691097 36 H 3.478913 1.076090 2.207040 6.598495 2.933858 37 H 4.824953 2.719854 2.721763 4.570938 2.155495 38 H 6.851614 5.051587 4.635003 2.666806 3.396731 39 H 6.157409 5.875408 4.619367 2.667668 3.397083 40 H 3.755447 4.031160 2.676337 4.581138 2.144014 41 H 4.849726 7.105770 6.273124 9.809608 6.926132 42 H 7.579703 9.970631 9.581139 13.927901 10.589134 43 H 6.472894 8.681263 8.600518 13.558936 9.809236 44 H 3.045598 4.662770 4.600324 9.538897 5.745211 45 H 2.629272 3.927086 3.453070 7.856769 4.313494 46 H 2.745110 4.784141 4.141756 8.472990 5.015236 47 H 2.699549 4.527655 4.396052 9.380081 5.560324 48 H 3.427712 5.714185 5.375506 10.150612 6.475431 21 22 23 24 25 21 C 0.000000 22 C 1.381114 0.000000 23 C 2.404376 1.398582 0.000000 24 C 2.782267 2.421034 1.397342 0.000000 25 C 2.408820 2.782281 2.404396 1.382377 0.000000 26 C 8.015907 9.055294 9.003901 7.891359 6.680288 27 C 8.708991 9.622394 9.375684 8.147355 7.054424 28 C 10.085916 11.003967 10.739537 9.492897 8.420579 29 C 10.820854 11.835765 11.699389 10.512419 9.362735 30 C 10.278483 11.387222 11.411246 10.322299 9.090629 31 C 8.922153 10.050177 10.129410 9.090003 7.830399 32 H 8.945656 9.509298 9.230438 8.339838 7.699911 33 H 8.978982 10.029889 10.218421 9.385525 8.257637 34 H 5.153487 6.031320 5.848794 4.709376 3.525656 35 H 6.801699 8.063693 8.378221 7.512128 6.140204 36 H 2.910890 4.235727 5.267000 5.287565 4.292793 37 H 1.080679 2.126285 3.378872 3.862810 3.393038 38 H 2.140407 1.080171 2.151504 3.398975 3.862432 39 H 3.862533 3.399302 2.150513 1.080277 2.141604 40 H 3.385967 3.861924 3.384334 2.136888 1.079676 41 H 8.290099 9.091709 8.712651 7.427893 6.432499 42 H 11.895522 12.901804 12.739722 11.533343 10.403271 43 H 10.988149 12.147148 12.256127 11.217249 9.955713 44 H 6.705994 7.876882 8.209271 7.450492 6.202540 45 H 5.305724 6.352976 6.569435 5.801062 4.635050 46 H 6.364785 7.339827 7.212563 6.059963 4.840317 47 H 6.750799 7.895165 8.042875 7.080907 5.780481 48 H 7.781732 8.868983 8.852722 7.735728 6.466212 26 27 28 29 30 26 C 0.000000 27 C 1.391021 0.000000 28 C 2.398466 1.382464 0.000000 29 C 2.817102 2.425061 1.382200 0.000000 30 C 2.437656 2.783547 2.376922 1.387932 0.000000 31 C 1.389911 2.373262 2.711181 2.385755 1.380333 32 H 5.149726 5.149322 5.730331 6.281246 6.276112 33 H 3.380753 4.287988 4.715725 4.429668 3.545273 34 H 3.182036 3.591175 4.972894 5.854758 5.615171 35 H 2.708632 3.937685 4.875906 4.948128 4.036928 36 H 7.234986 8.258167 9.529896 9.937503 9.111121 37 H 8.323956 9.154065 10.513210 11.133249 10.468522 38 H 10.034919 10.648857 12.031291 12.830928 12.334194 39 H 8.109567 8.183421 9.480877 10.594706 10.544576 40 H 5.853573 6.107469 7.455606 8.453057 8.277205 41 H 2.141477 1.078118 2.141889 3.396439 3.861571 42 H 3.896476 3.396159 2.140290 1.079619 2.158440 43 H 3.400768 3.862822 3.371292 2.159251 1.079848 44 H 2.896256 4.194374 5.172794 5.233418 4.260470 45 H 3.444032 4.433380 5.669183 6.124987 5.452141 46 H 3.360366 3.613409 4.718546 5.486424 5.324928 47 H 3.996446 4.612444 5.523962 5.913502 5.448281 48 H 2.664124 3.039514 3.796259 4.215576 3.950527 31 32 33 34 35 31 C 0.000000 32 H 5.733645 0.000000 33 H 2.922883 4.152123 0.000000 34 H 4.416666 5.373899 5.236147 0.000000 35 H 2.802307 7.008449 4.401516 3.493604 0.000000 36 H 7.761428 9.337218 8.023933 5.258219 5.199027 37 H 9.094227 9.389209 9.049014 5.699773 6.827086 38 H 10.982679 10.326330 10.833264 7.060591 8.936111 39 H 9.384806 8.350067 9.759510 4.970189 8.039361 40 H 7.073716 7.172168 7.730924 2.701403 5.585674 41 H 3.358162 5.069594 4.985941 3.153177 4.414191 42 H 3.376686 6.966645 5.203250 6.903947 5.945637 43 H 2.129216 6.956219 3.776823 6.532760 4.528221 44 H 2.969412 5.152386 2.546191 3.532513 2.452561 45 H 4.131324 4.677382 3.709018 2.391615 3.254645 46 H 4.353317 7.437834 6.384682 2.558492 3.053967 47 H 4.500957 8.581918 6.690544 3.844833 2.509663 48 H 3.199870 7.601406 5.768359 3.656875 2.478423 36 37 38 39 40 36 H 0.000000 37 H 2.266488 0.000000 38 H 4.687861 2.450178 0.000000 39 H 6.302282 4.943052 4.290427 0.000000 40 H 4.766377 4.285152 4.942086 2.466794 0.000000 41 H 8.179011 8.846189 10.141910 7.359872 5.433686 42 H 10.992679 12.211333 13.901719 11.576990 9.474608 43 H 9.606549 11.093418 13.060342 11.493399 9.188572 44 H 5.523204 6.713865 8.682920 7.990308 5.784307 45 H 4.824199 5.494204 7.201948 6.325658 4.279631 46 H 5.801721 6.805329 8.360781 6.284400 3.966696 47 H 5.430780 6.940391 8.820296 7.493957 5.126153 48 H 6.718762 8.073982 9.858329 7.989032 5.622846 41 42 43 44 45 41 H 0.000000 42 H 4.276549 0.000000 43 H 4.940921 2.517984 0.000000 44 H 4.653887 6.242889 4.712715 0.000000 45 H 4.477384 7.181880 6.118702 1.767535 0.000000 46 H 3.374439 6.438302 6.188374 4.650968 4.328990 47 H 4.722814 6.817159 6.074718 4.768515 4.904871 48 H 3.317262 5.104922 4.706122 4.427682 4.775353 46 47 48 46 H 0.000000 47 H 1.769846 0.000000 48 H 1.768570 1.767189 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390131 0.0703917 0.0657197 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4092215051 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3693762162 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000006 -0.000193 0.000211 Rot= 1.000000 0.000007 -0.000002 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 240. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 1304 830. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 240. Iteration 1 A^-1*A deviation from orthogonality is 4.13D-15 for 1366 31. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699433 A.U. after 6 cycles NFock= 6 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 0.000001602 0.000001337 0.000000568 2 9 0.000000369 0.000003404 0.000003307 3 9 -0.000009920 0.000002108 0.000005186 4 8 -0.000002186 0.000002476 -0.000002396 5 7 0.000004404 -0.000024827 -0.000004868 6 7 -0.000000043 0.000003358 0.000004859 7 7 -0.000001351 -0.000012995 -0.000004474 8 7 0.000003947 -0.000001384 0.000001382 9 7 0.000000527 -0.000006953 -0.000003591 10 6 0.000007107 0.000002355 -0.000001859 11 6 0.000006395 0.000012701 0.000005652 12 6 0.000007822 0.000013085 0.000000760 13 6 0.000003836 -0.000015708 0.000007123 14 6 0.000005624 0.000013316 0.000004161 15 6 -0.000009773 -0.000002820 -0.000004260 16 6 -0.000012065 0.000003768 0.000001620 17 6 0.000001528 0.000001847 0.000004817 18 6 -0.000004007 0.000002568 -0.000001896 19 6 -0.000011949 -0.000002731 -0.000000878 20 6 -0.000002652 -0.000000201 -0.000002012 21 6 -0.000000137 -0.000001076 0.000004860 22 6 -0.000007912 0.000001177 0.000000331 23 6 0.000006197 -0.000006637 -0.000003061 24 6 -0.000005215 -0.000001716 -0.000004976 25 6 0.000001635 -0.000003854 -0.000003026 26 6 -0.000000130 0.000005540 -0.000001707 27 6 -0.000002441 -0.000001322 0.000001855 28 6 0.000011234 -0.000004184 -0.000015256 29 6 -0.000001615 0.000001226 0.000004824 30 6 -0.000000256 0.000003394 0.000003651 31 6 0.000004065 0.000002428 -0.000004816 32 1 0.000005210 -0.000006991 -0.000000078 33 1 0.000006823 0.000003822 0.000001969 34 1 -0.000001734 0.000000524 0.000000413 35 1 0.000001381 0.000003950 -0.000000102 36 1 -0.000000861 0.000004098 0.000001432 37 1 0.000000132 0.000000341 0.000000063 38 1 -0.000001269 -0.000001859 -0.000000241 39 1 -0.000002728 -0.000004956 -0.000003086 40 1 -0.000002150 -0.000002878 -0.000000761 41 1 -0.000002522 -0.000000864 0.000001171 42 1 0.000001187 0.000001273 -0.000000349 43 1 0.000002374 0.000003519 0.000001556 44 1 0.000004255 -0.000000157 0.000000495 45 1 0.000001002 -0.000000271 -0.000000014 46 1 -0.000001205 0.000002857 0.000000607 47 1 -0.000001042 0.000005137 0.000001385 48 1 -0.000003494 0.000002774 -0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024827 RMS 0.000005164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010719 RMS 0.000002111 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -1.23D-08 DEPred=-1.28D-08 R= 9.57D-01 Trust test= 9.57D-01 RLast= 1.54D-03 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00217 0.00238 0.00368 0.00458 0.00785 Eigenvalues --- 0.01069 0.01195 0.01352 0.01673 0.01772 Eigenvalues --- 0.01836 0.01862 0.01929 0.02112 0.02122 Eigenvalues --- 0.02179 0.02188 0.02194 0.02225 0.02227 Eigenvalues --- 0.02236 0.02245 0.02256 0.02262 0.02268 Eigenvalues --- 0.02282 0.02297 0.02306 0.02315 0.02320 Eigenvalues --- 0.02408 0.02459 0.02539 0.02625 0.03784 Eigenvalues --- 0.04446 0.04666 0.05018 0.05280 0.05515 Eigenvalues --- 0.05608 0.05700 0.05931 0.06192 0.06909 Eigenvalues --- 0.07351 0.08127 0.08539 0.09616 0.12758 Eigenvalues --- 0.15286 0.15695 0.15875 0.15977 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16011 Eigenvalues --- 0.16018 0.16062 0.16097 0.16210 0.16884 Eigenvalues --- 0.19054 0.19489 0.20961 0.22031 0.22396 Eigenvalues --- 0.22735 0.23029 0.23469 0.23572 0.23858 Eigenvalues --- 0.24139 0.24387 0.24615 0.24976 0.24993 Eigenvalues --- 0.25027 0.25294 0.25682 0.26109 0.26456 Eigenvalues --- 0.29394 0.29872 0.30688 0.31077 0.31423 Eigenvalues --- 0.33241 0.34126 0.34778 0.34986 0.35012 Eigenvalues --- 0.35060 0.35143 0.35320 0.35834 0.35940 Eigenvalues --- 0.35952 0.35995 0.36018 0.36041 0.36131 Eigenvalues --- 0.36346 0.36425 0.36497 0.36777 0.37801 Eigenvalues --- 0.39068 0.40090 0.41334 0.42169 0.42920 Eigenvalues --- 0.43524 0.44490 0.46069 0.46153 0.46688 Eigenvalues --- 0.47065 0.47313 0.47592 0.47848 0.48271 Eigenvalues --- 0.48851 0.49191 0.50064 0.51775 0.52797 Eigenvalues --- 0.53203 0.53584 0.54574 0.56612 0.60195 Eigenvalues --- 0.64577 0.66787 1.28775 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-4.55529784D-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: 1.69927 -0.70501 0.00573 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00029203 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27245 -0.00000 0.00000 -0.00000 -0.00000 3.27245 R2 3.23561 0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56297 0.00000 0.00000 0.00000 0.00001 2.56298 R4 2.53870 -0.00001 -0.00000 -0.00001 -0.00002 2.53868 R5 2.65391 -0.00000 0.00001 -0.00001 0.00000 2.65391 R6 1.83695 0.00000 0.00000 -0.00000 0.00000 1.83695 R7 2.54842 -0.00000 0.00001 -0.00001 -0.00000 2.54842 R8 2.53795 0.00001 0.00000 0.00001 0.00002 2.53796 R9 2.72470 -0.00001 -0.00001 -0.00001 -0.00003 2.72468 R10 2.49223 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 -0.00001 0.00000 -0.00001 2.56253 R12 2.49074 -0.00001 -0.00001 -0.00001 -0.00002 2.49072 R13 2.45904 0.00000 -0.00001 0.00001 -0.00000 2.45904 R14 2.60084 -0.00000 -0.00000 -0.00000 -0.00000 2.60084 R15 2.19068 0.00000 -0.00000 0.00000 -0.00000 2.19068 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 -0.00000 -0.00000 -0.00000 -0.00000 2.03573 R18 2.92487 0.00000 -0.00001 0.00001 -0.00000 2.92486 R19 2.05307 -0.00000 -0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 -0.00000 -0.00000 -0.00000 -0.00000 2.05490 R21 2.94882 -0.00000 -0.00003 -0.00001 -0.00003 2.94879 R22 2.86643 0.00001 0.00001 0.00001 0.00002 2.86646 R23 2.88945 0.00001 0.00002 0.00001 0.00003 2.88947 R24 2.83371 0.00000 0.00002 0.00000 0.00002 2.83373 R25 2.05929 -0.00000 0.00000 -0.00000 0.00000 2.05929 R26 2.05657 0.00000 0.00001 0.00000 0.00001 2.05658 R27 2.05682 -0.00000 -0.00000 -0.00000 -0.00001 2.05681 R28 2.05699 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58388 -0.00000 0.00000 -0.00000 -0.00000 2.58388 R30 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 -0.00000 -0.00000 -0.00000 -0.00000 2.77055 R32 2.69710 -0.00000 -0.00000 -0.00001 -0.00001 2.69709 R33 2.64320 0.00000 0.00001 0.00000 0.00001 2.64321 R34 2.64203 0.00000 0.00001 0.00000 0.00001 2.64204 R35 2.60993 -0.00000 -0.00001 -0.00000 -0.00001 2.60992 R36 2.04219 -0.00000 -0.00000 -0.00000 -0.00000 2.04219 R37 2.64294 0.00001 0.00001 0.00001 0.00001 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64059 0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 -0.00000 -0.00000 -0.00000 -0.00001 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 -0.00000 -0.00000 0.00000 -0.00000 2.04029 R43 2.62865 0.00000 -0.00000 0.00000 -0.00000 2.62865 R44 2.62655 0.00000 0.00001 -0.00000 0.00000 2.62656 R45 2.61248 0.00001 0.00001 0.00001 0.00002 2.61249 R46 2.03735 -0.00000 -0.00000 0.00000 -0.00000 2.03734 R47 2.61198 0.00000 -0.00001 0.00000 -0.00000 2.61198 R48 2.62281 0.00000 0.00001 -0.00000 0.00001 2.62282 R49 2.04019 0.00000 -0.00000 0.00000 0.00000 2.04019 R50 2.60845 -0.00000 -0.00001 -0.00000 -0.00001 2.60844 R51 2.04062 -0.00000 0.00000 -0.00000 0.00000 2.04062 A1 1.56189 0.00000 0.00000 0.00000 0.00000 1.56189 A2 1.85598 -0.00000 -0.00002 -0.00000 -0.00003 1.85596 A3 1.91578 -0.00000 -0.00001 0.00000 -0.00001 1.91578 A4 2.12649 0.00001 0.00001 0.00001 0.00002 2.12651 A5 2.23829 -0.00000 -0.00000 -0.00000 -0.00001 2.23829 A6 1.78432 0.00000 0.00000 -0.00000 0.00000 1.78432 A7 1.78511 0.00000 0.00001 0.00000 0.00001 1.78512 A8 1.95843 -0.00000 0.00001 -0.00000 0.00000 1.95844 A9 2.01206 -0.00000 -0.00001 0.00000 -0.00001 2.01205 A10 2.12105 -0.00000 -0.00000 -0.00001 -0.00001 2.12104 A11 2.15005 0.00000 0.00001 0.00001 0.00002 2.15007 A12 1.92748 -0.00000 -0.00000 -0.00000 -0.00000 1.92748 A13 2.13863 0.00000 0.00003 0.00001 0.00004 2.13867 A14 2.21700 -0.00000 -0.00003 -0.00000 -0.00003 2.21697 A15 1.97195 -0.00000 -0.00001 -0.00000 -0.00001 1.97194 A16 1.87898 0.00000 0.00002 -0.00000 0.00001 1.87899 A17 1.88466 0.00000 -0.00000 0.00001 0.00001 1.88468 A18 1.93176 -0.00000 0.00001 -0.00001 -0.00001 1.93176 A19 1.89593 0.00000 -0.00002 0.00000 -0.00001 1.89591 A20 1.89889 -0.00000 0.00002 -0.00000 0.00001 1.89890 A21 1.91451 -0.00000 -0.00002 0.00001 -0.00001 1.91450 A22 1.92783 0.00000 0.00002 0.00002 0.00004 1.92787 A23 1.86674 0.00000 -0.00002 0.00002 -0.00000 1.86674 A24 1.90099 0.00000 0.00000 -0.00000 0.00000 1.90099 A25 1.93943 -0.00000 0.00001 -0.00002 -0.00002 1.93942 A26 1.91440 -0.00000 0.00000 -0.00001 -0.00001 1.91439 A27 1.94145 -0.00000 0.00000 -0.00001 -0.00000 1.94144 A28 1.91686 0.00000 0.00005 0.00001 0.00006 1.91692 A29 1.87947 -0.00000 0.00000 -0.00000 0.00000 1.87947 A30 1.91621 -0.00000 -0.00004 -0.00000 -0.00004 1.91617 A31 1.91201 0.00000 -0.00001 -0.00001 -0.00001 1.91199 A32 1.89699 -0.00000 -0.00001 0.00001 0.00000 1.89700 A33 1.91790 -0.00000 -0.00003 -0.00001 -0.00004 1.91786 A34 1.92684 0.00000 0.00001 0.00000 0.00001 1.92685 A35 1.92851 0.00000 0.00002 -0.00000 0.00002 1.92853 A36 1.89885 0.00000 0.00000 0.00001 0.00001 1.89886 A37 1.89672 0.00000 -0.00001 0.00000 -0.00000 1.89672 A38 1.89438 0.00000 0.00000 0.00001 0.00001 1.89439 A39 1.98566 -0.00000 -0.00000 -0.00000 -0.00000 1.98566 A40 2.14987 0.00001 0.00000 0.00001 0.00001 2.14989 A41 2.14761 -0.00000 0.00000 -0.00001 -0.00001 2.14760 A42 1.92938 -0.00000 -0.00000 -0.00001 -0.00001 1.92937 A43 2.10589 0.00000 -0.00000 0.00000 -0.00000 2.10589 A44 2.24778 0.00000 0.00001 0.00000 0.00001 2.24779 A45 1.98936 0.00000 -0.00000 0.00001 0.00001 1.98937 A46 2.08545 -0.00000 -0.00000 -0.00000 -0.00000 2.08545 A47 2.20834 -0.00000 0.00000 -0.00000 -0.00000 2.20834 A48 2.11581 -0.00000 -0.00001 -0.00000 -0.00001 2.11580 A49 2.09186 0.00000 0.00001 -0.00000 0.00001 2.09186 A50 2.07552 0.00000 -0.00000 0.00000 0.00000 2.07553 A51 2.10838 -0.00000 0.00000 -0.00000 0.00000 2.10838 A52 2.09833 0.00000 0.00001 -0.00000 0.00000 2.09833 A53 2.07638 -0.00000 -0.00001 0.00000 -0.00000 2.07638 A54 2.09019 -0.00000 0.00000 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2.07448 0.00000 -0.00000 0.00001 0.00000 2.07448 A74 2.13984 -0.00000 -0.00000 -0.00001 -0.00001 2.13983 A75 2.06293 0.00000 0.00000 0.00001 0.00001 2.06294 A76 2.09925 -0.00000 -0.00000 -0.00001 -0.00001 2.09924 A77 2.12099 -0.00000 0.00000 -0.00000 0.00000 2.12099 A78 2.07770 -0.00000 0.00000 -0.00000 -0.00000 2.07770 A79 2.12204 0.00000 0.00000 0.00000 0.00000 2.12204 A80 2.08344 0.00000 -0.00000 0.00000 0.00000 2.08344 A81 2.07417 -0.00000 0.00000 -0.00000 -0.00000 2.07417 A82 2.05734 0.00000 -0.00000 0.00000 0.00000 2.05735 A83 2.15148 0.00000 -0.00000 0.00000 0.00000 2.15148 A84 3.14096 0.00001 -0.00002 0.00007 0.00005 3.14100 A85 3.14192 -0.00000 0.00000 -0.00003 -0.00003 3.14189 D1 0.00035 0.00000 -0.00002 0.00005 0.00003 0.00037 D2 3.13336 0.00000 -0.00007 0.00004 -0.00003 3.13333 D3 0.00540 -0.00000 0.00002 -0.00005 -0.00002 0.00538 D4 -3.11979 -0.00000 -0.00004 -0.00001 -0.00005 -3.11984 D5 1.23314 0.00000 -0.00001 -0.00002 -0.00003 1.23311 D6 -0.86248 -0.00000 -0.00002 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-0.00000 -0.00000 -3.14104 D97 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D98 -3.13377 0.00000 0.00000 0.00000 0.00000 -3.13377 D99 3.13998 0.00000 0.00001 0.00000 0.00001 3.13999 D100 0.00533 0.00000 0.00001 0.00000 0.00001 0.00534 D101 3.13376 -0.00000 -0.00002 -0.00000 -0.00002 3.13374 D102 -0.01041 -0.00000 -0.00003 -0.00001 -0.00003 -0.01044 D103 -0.00196 0.00000 0.00000 0.00001 0.00001 -0.00195 D104 3.13706 0.00000 -0.00001 0.00000 -0.00001 3.13705 D105 0.02912 -0.00000 0.00001 -0.00001 0.00000 0.02912 D106 -3.13400 -0.00000 0.00001 -0.00000 0.00000 -3.13399 D107 -3.11846 -0.00000 -0.00000 -0.00002 -0.00003 -3.11849 D108 0.00161 -0.00000 -0.00001 -0.00001 -0.00002 0.00159 D109 -3.14145 0.00000 0.00001 -0.00000 0.00001 -3.14144 D110 -0.00112 0.00000 0.00001 0.00000 0.00001 -0.00111 D111 0.00274 0.00000 0.00002 0.00000 0.00002 0.00276 D112 -3.14012 0.00000 0.00002 0.00001 0.00003 -3.14009 D113 -3.13830 -0.00000 -0.00001 -0.00000 -0.00001 -3.13831 D114 -0.00168 -0.00000 -0.00000 -0.00000 -0.00001 -0.00169 D115 0.00457 -0.00000 -0.00001 -0.00001 -0.00002 0.00455 D116 3.14118 -0.00000 -0.00001 -0.00001 -0.00001 3.14117 D117 -0.00481 0.00000 -0.00000 0.00000 0.00000 -0.00481 D118 3.13355 0.00000 0.00001 0.00001 0.00001 3.13356 D119 -3.14136 -0.00000 -0.00000 0.00000 -0.00000 -3.14136 D120 -0.00300 0.00000 0.00000 0.00001 0.00001 -0.00300 D121 3.12210 0.00000 0.00000 0.00002 0.00002 3.12212 D122 0.00183 0.00000 0.00001 0.00001 0.00002 0.00185 D123 -0.01633 0.00000 -0.00000 0.00001 0.00001 -0.01632 D124 -3.13659 0.00000 0.00001 0.00000 0.00001 -3.13659 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001604 0.000006 NO RMS Displacement 0.000292 0.000004 NO Predicted change in Energy=-5.321707D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901851 8.101531 6.704215 2 9 0 -1.704674 11.027375 3.033228 3 9 0 2.317864 9.179453 -0.077800 4 8 0 1.178700 8.316938 4.486430 5 7 0 1.080409 11.284801 4.982815 6 7 0 2.362931 11.070214 5.340185 7 7 0 2.165598 13.019589 4.214710 8 7 0 -0.479095 7.325806 6.511532 9 7 0 3.573649 4.012864 12.031462 10 6 0 2.969574 12.137643 4.858621 11 6 0 0.984003 12.443538 4.310679 12 6 0 0.046567 10.313039 5.239218 13 6 0 0.063747 9.133638 4.237063 14 6 0 -1.256600 8.316965 4.394148 15 6 0 -1.258394 7.086918 3.485878 16 6 0 -1.425927 7.893471 5.822649 17 6 0 -2.170079 7.374737 8.070943 18 6 0 -0.876445 7.028241 7.795191 19 6 0 2.818941 4.524065 11.315241 20 6 0 0.069651 6.386374 8.713011 21 6 0 -0.206045 6.278476 10.080046 22 6 0 0.689008 5.667051 10.935910 23 6 0 1.889103 5.153283 10.434051 24 6 0 2.177954 5.258992 9.070980 25 6 0 1.273106 5.870138 8.223214 26 6 0 0.190149 9.631073 2.809668 27 6 0 1.219868 9.176798 1.992203 28 6 0 1.314197 9.633893 0.690898 29 6 0 0.417142 10.536740 0.151796 30 6 0 -0.612121 11.000290 0.959326 31 6 0 -0.703567 10.541410 2.257929 32 1 0 4.029112 12.287749 4.983288 33 1 0 0.047508 12.817112 3.931314 34 1 0 1.001498 7.861343 5.326641 35 1 0 -2.084832 8.971364 4.123410 36 1 0 -2.727122 7.231435 8.980415 37 1 0 -1.121445 6.686530 10.484274 38 1 0 0.469676 5.590118 11.990778 39 1 0 3.105027 4.861302 8.684481 40 1 0 1.490145 5.946910 7.168369 41 1 0 1.939284 8.473104 2.378972 42 1 0 0.526639 10.869000 -0.869573 43 1 0 -1.338911 11.711820 0.596597 44 1 0 -0.907967 10.830833 5.206085 45 1 0 0.197026 9.919306 6.241608 46 1 0 -0.406054 6.452234 3.720562 47 1 0 -2.172359 6.512838 3.626433 48 1 0 -1.193945 7.384675 2.440864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844579 0.000000 3 F 8.625721 5.410556 0.000000 4 O 4.649287 4.215698 4.782659 0.000000 5 N 5.380968 3.409376 5.619040 3.010692 0.000000 6 N 6.196095 4.676462 5.738604 3.116381 1.348564 7 N 7.487588 4.510413 5.761551 4.812767 2.185661 8 N 2.551201 5.225156 7.394476 2.798510 4.521356 9 N 9.328926 12.571088 13.225160 9.010457 10.429800 10 C 7.360031 5.139392 5.791707 4.235982 2.076466 11 C 6.299357 3.296420 5.629581 4.134927 1.343031 12 C 3.966126 2.905772 5.891900 2.415126 1.441836 13 C 3.993351 2.857056 4.868386 1.404387 2.493442 14 C 2.844235 3.065811 5.789559 2.437047 3.823112 15 C 3.753409 3.991397 5.465174 2.907487 5.033194 16 C 1.731704 4.204750 7.105281 2.957852 4.299786 17 C 1.712211 6.239947 9.476320 4.995077 5.949017 18 C 2.538592 6.273383 8.764435 4.102714 5.464160 19 C 8.172349 11.460710 12.317674 7.981788 9.424949 20 C 3.975783 7.546327 9.493899 4.777139 6.239437 21 C 4.689045 8.628765 10.861291 6.112396 7.259478 22 C 6.060380 9.844550 11.674414 6.989813 8.194610 23 C 6.749599 10.109024 11.264675 6.774037 8.244117 24 C 6.283791 9.208881 9.954385 5.600682 7.363971 25 C 4.971594 7.899381 8.997218 4.467584 6.313153 26 C 5.202640 2.364316 3.615052 2.348556 2.872272 27 C 6.351994 3.614044 2.343185 2.638602 3.661541 28 C 7.502211 4.067171 1.343413 4.019800 4.604422 29 C 7.738227 3.611852 2.346846 4.929153 4.933383 30 C 6.830038 2.344243 3.602206 4.779946 4.374251 31 C 5.527651 1.356268 4.054578 3.668436 3.340689 32 H 8.277938 6.186079 6.180977 4.913151 3.114603 33 H 6.214854 2.660800 5.870270 4.673256 2.126151 34 H 4.146268 4.754668 5.716486 0.972071 3.441585 35 H 2.843358 2.358007 6.089105 3.348238 4.013641 36 H 2.443089 7.129067 10.549783 6.052245 6.848932 37 H 4.411453 8.642984 11.384240 6.627445 7.500554 38 H 6.754416 10.701835 12.725946 8.015828 9.050633 39 H 7.106555 9.648333 9.800185 5.768517 7.685229 40 H 4.914007 7.288167 7.977558 3.592608 5.782526 41 H 6.502491 4.497864 2.584179 2.245942 3.927252 42 H 8.762174 4.498410 2.586495 5.968666 5.893216 43 H 7.264982 2.557228 4.498855 5.744074 5.027361 44 H 3.697169 2.322644 6.407221 3.345407 2.051725 45 H 3.622340 3.890756 6.706732 2.571365 2.056575 46 H 4.225088 4.805284 5.411562 2.564199 5.211195 47 H 3.539611 4.577298 6.402677 3.901790 5.932276 48 H 4.648332 3.725722 4.679497 3.268470 5.181233 6 7 8 9 10 6 N 0.000000 7 N 2.259579 0.000000 8 N 4.844559 6.684980 0.000000 9 N 9.800266 12.008552 7.607230 0.000000 10 C 1.318834 1.356034 6.146479 10.854795 0.000000 11 C 2.201668 1.318033 5.759825 11.721477 2.082380 12 C 2.439068 3.586826 3.289173 9.912976 3.466699 13 C 3.202102 4.418019 2.955696 9.964657 4.225425 14 C 4.645037 5.818789 2.463782 10.009253 5.716106 15 C 5.693777 6.888505 3.133521 10.287150 6.728296 16 C 4.967889 6.462322 1.301266 8.865902 6.185691 17 C 6.454593 8.095245 2.300779 7.744566 7.708458 18 C 5.732204 7.613812 1.376305 6.844109 7.037137 19 C 8.874757 11.091363 6.465479 1.159260 9.983847 20 C 6.210753 8.284156 2.455639 5.378073 7.506196 21 C 7.212952 9.244970 3.729042 4.819451 8.466267 22 C 7.956653 10.070484 4.867346 3.501103 9.165314 23 C 7.821896 10.031721 5.070934 2.586498 9.001896 24 C 6.908209 9.154801 4.228759 3.502178 8.104719 25 C 6.044864 8.244957 2.849392 4.821277 7.313010 26 C 3.632578 4.166363 4.412022 11.316087 4.266885 27 C 4.012556 4.538831 5.170781 11.532268 4.477101 28 C 4.977824 4.960349 6.513289 12.857273 5.136044 29 C 5.566873 5.072367 7.180500 13.915853 5.588561 30 C 5.296013 4.731893 6.659318 13.745435 5.415405 31 C 4.379880 4.266435 5.337006 12.507535 4.775304 32 H 2.094260 2.144525 6.876069 10.879242 1.077355 33 H 3.224555 2.146536 6.090097 12.472404 3.140072 34 H 3.485762 5.403612 1.970513 8.147476 4.730656 35 H 5.066391 5.870487 3.315023 10.915238 6.009400 36 H 7.341400 8.952843 3.340347 7.705050 8.573938 37 H 7.603895 9.498407 4.074797 5.620159 8.837366 38 H 8.823053 10.887627 5.825369 3.481959 9.999362 39 H 7.091235 9.349814 4.862244 3.484500 8.221964 40 H 5.509289 7.694357 2.492127 5.633045 6.771176 41 H 3.961470 4.908328 4.923708 10.758041 4.543018 42 H 6.478700 5.758572 8.249026 14.924060 6.355281 43 H 6.051191 5.204092 7.413693 14.634319 6.075295 44 H 3.282387 3.901318 3.764749 10.637450 4.106557 45 H 2.613102 4.194681 2.693741 8.933647 3.810603 46 H 5.622828 7.070200 2.925402 9.532031 6.709241 47 H 6.653982 7.842305 3.442652 10.483844 7.719857 48 H 5.885629 6.795978 4.133377 11.228474 6.765438 11 12 13 14 15 11 C 0.000000 12 C 2.505992 0.000000 13 C 3.436238 1.547771 0.000000 14 C 4.696368 2.529169 1.560431 0.000000 15 C 5.865323 3.896791 2.549784 1.529043 0.000000 16 C 5.366277 2.891875 2.504241 1.499545 2.477720 17 C 7.055534 4.643900 4.773085 3.903980 4.683677 18 C 6.702875 4.263197 4.239921 3.656832 4.326605 19 C 10.730748 8.838344 8.884811 8.882435 9.191943 20 C 7.543593 5.242754 5.251819 4.913115 5.438510 21 C 8.527005 6.306753 6.508855 6.130949 6.726372 22 C 9.481639 7.379040 7.568535 7.321344 7.830158 23 C 9.563614 7.550120 7.588004 7.508978 7.869104 24 C 8.700787 6.690934 6.545954 6.558972 6.807582 25 C 7.655136 5.490720 5.291728 5.200781 5.507396 26 C 3.285300 2.527529 1.516864 2.516056 3.004706 27 C 4.012799 3.634664 2.525445 3.555495 3.569376 28 C 4.594121 4.770255 3.793305 4.696526 4.573534 29 C 4.610154 5.105804 4.333935 5.072117 5.081810 30 C 3.982731 4.384479 3.832068 4.406086 4.702724 31 C 3.267991 3.082683 2.547070 3.133279 3.707992 32 H 3.122397 4.452599 5.121464 6.637240 7.566280 33 H 1.077265 2.825066 3.696178 4.708104 5.893973 34 H 4.693506 2.632556 1.919712 2.485184 3.015834 35 H 4.637759 2.754629 2.157694 1.089728 2.154201 36 H 7.921168 5.584460 5.822947 4.937069 5.689287 37 H 8.699961 6.482780 6.813271 6.306046 7.011178 38 H 10.306203 8.250368 8.534718 8.253757 8.806814 39 H 9.006619 7.137608 6.876173 7.026546 7.142709 40 H 7.115388 4.986845 4.558772 4.567063 4.734430 41 H 4.517566 3.892139 2.721479 3.781400 3.656761 42 H 5.433540 6.152795 5.413269 6.115520 6.038248 43 H 4.441367 5.042823 4.676266 5.094430 5.453819 44 H 2.642370 1.086437 2.182591 2.664642 4.135071 45 H 3.274075 1.087405 2.157137 2.844931 4.211261 46 H 6.178691 4.173368 2.770814 2.157399 1.088295 47 H 6.753074 4.686815 3.498804 2.163995 1.088419 48 H 5.816507 4.236150 2.804815 2.165274 1.088516 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222943 1.367328 0.000000 19 C 7.716240 6.598645 5.684851 0.000000 20 C 3.586402 2.530909 1.466112 4.218814 0.000000 21 C 4.713995 3.015910 2.496427 3.708666 1.398727 22 C 5.964505 4.393017 3.763986 2.446820 2.417087 23 C 6.305797 5.195776 4.257617 1.427239 2.791576 24 C 5.520878 4.937797 3.753296 2.446975 2.417452 25 C 4.140213 3.760655 2.478906 3.709737 1.398108 26 C 3.835234 6.192152 5.724316 10.263374 6.737362 27 C 4.829024 7.189593 6.533414 10.541536 7.367409 28 C 6.072250 8.468118 7.877773 11.884917 8.743544 29 C 6.522450 8.910941 8.509079 12.905170 9.520541 30 C 5.828080 8.133079 7.910506 12.686948 9.048351 31 C 4.498957 6.780089 6.559994 11.430285 7.715586 32 H 7.054903 8.491246 7.722287 10.091230 8.025857 33 H 5.476350 7.188440 7.020988 11.444556 8.013708 34 H 2.477791 4.222189 3.211615 7.092521 3.809380 35 H 2.117410 4.259050 4.326420 9.774861 5.691082 36 H 3.478920 1.076091 2.207045 6.598491 2.933866 37 H 4.824952 2.719821 2.721757 4.570931 2.155499 38 H 6.851610 5.051561 4.634996 2.666809 3.396734 39 H 6.157408 5.875417 4.619370 2.667672 3.397082 40 H 3.755468 4.031199 2.676365 4.581128 2.144027 41 H 4.849694 7.105759 6.273069 9.809465 6.926039 42 H 7.579718 9.970706 9.581138 13.927761 10.589083 43 H 6.472942 8.681416 8.600555 13.558793 9.809209 44 H 3.045740 4.663147 4.600454 9.538708 5.745214 45 H 2.629355 3.927401 3.453146 7.856514 4.313428 46 H 2.745192 4.784205 4.141939 8.473345 5.015494 47 H 2.699384 4.527311 4.395859 9.380089 5.560205 48 H 3.427705 5.714081 5.375562 10.150906 6.475577 21 22 23 24 25 21 C 0.000000 22 C 1.381109 0.000000 23 C 2.404375 1.398588 0.000000 24 C 2.782268 2.421040 1.397345 0.000000 25 C 2.408828 2.782288 2.404398 1.382373 0.000000 26 C 8.015939 9.055282 9.003791 7.891165 6.680113 27 C 8.709001 9.622371 9.375572 8.147160 7.054243 28 C 10.085934 11.003951 10.739432 9.492713 8.420411 29 C 10.820875 11.835746 11.699276 10.512228 9.362567 30 C 10.278520 11.387212 11.411136 10.322110 9.090469 31 C 8.922200 10.050173 10.129305 9.089817 7.830240 32 H 8.945662 9.509134 9.229900 8.339031 7.699249 33 H 8.979141 10.029918 10.218187 9.385103 8.257297 34 H 5.153493 6.031290 5.848681 4.709178 3.525451 35 H 6.801692 8.063673 8.378192 7.512091 6.140175 36 H 2.910868 4.235705 5.267001 5.287580 4.292820 37 H 1.080679 2.126277 3.378871 3.862810 3.393046 38 H 2.140404 1.080173 2.151510 3.398982 3.862441 39 H 3.862536 3.399311 2.150517 1.080279 2.141600 40 H 3.385980 3.861930 3.384330 2.136876 1.079675 41 H 8.290077 9.091661 8.712522 7.427682 6.432294 42 H 11.895541 12.901785 12.739609 11.533153 10.403106 43 H 10.988195 12.147142 12.256018 11.217063 9.955560 44 H 6.706128 7.876920 8.209129 7.450217 6.202310 45 H 5.305819 6.352966 6.569222 5.800686 4.634704 46 H 6.365001 7.340090 7.212902 6.060355 4.840692 47 H 6.750588 7.895013 8.042855 7.080992 5.780544 48 H 7.781820 8.869134 8.852984 7.736063 6.466509 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398474 1.382472 0.000000 29 C 2.817099 2.425059 1.382199 0.000000 30 C 2.437654 2.783548 2.376930 1.387936 0.000000 31 C 1.389913 2.373264 2.711189 2.385751 1.380327 32 H 5.149775 5.149413 5.730473 6.281376 6.276214 33 H 3.380722 4.287945 4.715685 4.429615 3.545231 34 H 3.182041 3.591181 4.972909 5.854763 5.615176 35 H 2.708629 3.937676 4.875908 4.948130 4.036935 36 H 7.235112 8.258225 9.529961 9.937603 9.111277 37 H 8.324073 9.154149 10.513302 11.133350 10.468647 38 H 10.034951 10.648876 12.031318 12.830952 12.334228 39 H 8.109294 8.183148 9.480614 10.594434 10.544305 40 H 5.853317 6.107202 7.455362 8.452821 8.276980 41 H 2.141463 1.078116 2.141905 3.396443 3.861571 42 H 3.896473 3.396156 2.140282 1.079620 2.158444 43 H 3.400767 3.862823 3.371299 2.159255 1.079848 44 H 2.896221 4.194347 5.172774 5.233378 4.260423 45 H 3.444030 4.433393 5.669208 6.124989 5.452133 46 H 3.360089 3.613045 4.718164 5.486067 5.324632 47 H 3.996490 4.612438 5.523986 5.913578 5.448397 48 H 2.664214 3.039653 3.796332 4.215560 3.950462 31 32 33 34 35 31 C 0.000000 32 H 5.733718 0.000000 33 H 2.922866 4.152114 0.000000 34 H 4.416673 5.373770 5.236095 0.000000 35 H 2.802313 7.008431 4.401540 3.493616 0.000000 36 H 7.761606 9.337561 8.024450 5.258275 5.199076 37 H 9.094365 9.389502 9.049408 5.699847 6.827091 38 H 10.982720 10.326314 10.833404 7.060597 8.936097 39 H 9.384540 8.348944 9.758890 4.969926 8.039317 40 H 7.073488 7.171274 7.730421 2.701072 5.585657 41 H 3.358155 5.069651 4.985880 3.153165 4.414164 42 H 3.376684 6.966789 5.203193 6.903952 5.945644 43 H 2.129212 6.956322 3.776792 6.532764 4.528234 44 H 2.969371 5.152377 2.546228 3.532487 2.452513 45 H 4.131317 4.677369 3.709056 2.391559 3.254571 46 H 4.353065 7.437634 6.384498 2.558570 3.053949 47 H 4.501060 8.581893 6.690638 3.844807 2.509780 48 H 3.199830 7.601603 5.768364 3.657170 2.478351 36 37 38 39 40 36 H 0.000000 37 H 2.266432 0.000000 38 H 4.687827 2.450172 0.000000 39 H 6.302307 4.943054 4.290438 0.000000 40 H 4.766430 4.285169 4.942094 2.466776 0.000000 41 H 8.179006 8.846233 10.141902 7.359586 5.433388 42 H 10.992775 12.211432 13.901743 11.576720 9.474377 43 H 9.606736 11.093556 13.060382 11.493130 9.188359 44 H 5.523637 6.714172 8.683033 7.989910 5.783961 45 H 4.824558 5.494490 7.202025 6.325148 4.279133 46 H 5.801773 6.805475 8.361018 6.284842 3.967152 47 H 5.430402 6.940070 8.820093 7.494146 5.126356 48 H 6.718619 8.073977 9.858444 7.989450 5.623238 41 42 43 44 45 41 H 0.000000 42 H 4.276555 0.000000 43 H 4.940921 2.517991 0.000000 44 H 4.653847 6.242849 4.712666 0.000000 45 H 4.477380 7.181884 6.118689 1.767540 0.000000 46 H 3.374076 6.437940 6.188104 4.650895 4.328969 47 H 4.722754 6.817243 6.074862 4.768549 4.904809 48 H 3.317473 5.104892 4.706009 4.427667 4.775438 46 47 48 46 H 0.000000 47 H 1.769850 0.000000 48 H 1.768571 1.767192 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390036 0.0703946 0.0657196 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4086066871 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3687614837 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000149 -0.000141 0.000129 Rot= 1.000000 0.000004 0.000001 -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 4.22D-15 for 2564. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3190 386. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2564. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2790 849. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699433 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 0.000001097 0.000004915 0.000000707 2 9 0.000002409 0.000003501 0.000001215 3 9 -0.000004623 -0.000000227 0.000001641 4 8 -0.000005668 0.000001066 -0.000002946 5 7 0.000004925 -0.000002766 0.000006154 6 7 0.000000963 -0.000002890 -0.000006342 7 7 0.000003232 0.000001169 0.000004786 8 7 0.000003020 -0.000000404 0.000002981 9 7 -0.000000512 -0.000007937 -0.000001793 10 6 0.000007414 -0.000004510 -0.000000091 11 6 0.000007357 -0.000000325 -0.000004488 12 6 0.000003384 0.000006158 0.000004219 13 6 0.000006716 -0.000006157 0.000003191 14 6 -0.000003476 0.000000830 0.000001191 15 6 -0.000002408 0.000000944 -0.000002566 16 6 -0.000005045 0.000007298 -0.000001156 17 6 0.000001034 0.000002084 0.000001408 18 6 -0.000002120 0.000001402 -0.000000830 19 6 -0.000007678 -0.000002264 -0.000002753 20 6 -0.000001274 -0.000000798 -0.000000226 21 6 -0.000001149 0.000000126 0.000000114 22 6 -0.000001393 -0.000002307 0.000001239 23 6 -0.000000165 -0.000004510 -0.000003078 24 6 -0.000001693 -0.000004172 -0.000001223 25 6 -0.000002887 -0.000001975 -0.000001464 26 6 -0.000001462 0.000001787 -0.000000694 27 6 -0.000002594 0.000001391 -0.000001149 28 6 0.000005439 -0.000002911 -0.000003780 29 6 -0.000002690 0.000002214 0.000003040 30 6 0.000001322 0.000003088 -0.000000221 31 6 0.000002426 0.000000512 0.000001572 32 1 0.000005155 -0.000005696 -0.000000798 33 1 0.000004586 -0.000001120 -0.000000009 34 1 -0.000001093 -0.000000209 0.000000556 35 1 0.000001406 0.000003765 0.000000936 36 1 -0.000000636 0.000003154 0.000000386 37 1 -0.000000066 0.000000722 -0.000000328 38 1 -0.000000874 -0.000001916 -0.000001286 39 1 -0.000004093 -0.000004728 -0.000002122 40 1 -0.000003244 -0.000002186 -0.000001059 41 1 -0.000001368 -0.000002266 -0.000000454 42 1 0.000000428 0.000001464 0.000000019 43 1 0.000002684 0.000003521 0.000001368 44 1 0.000003740 0.000000706 0.000001480 45 1 0.000000532 0.000000937 0.000000991 46 1 -0.000003764 0.000001605 -0.000000172 47 1 -0.000003608 0.000004279 0.000000852 48 1 -0.000003684 0.000003635 0.000000984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007937 RMS 0.000003057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005800 RMS 0.000001046 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= -4.36D-09 DEPred=-5.32D-09 R= 8.19D-01 Trust test= 8.19D-01 RLast= 1.27D-03 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00221 0.00232 0.00348 0.00457 0.00781 Eigenvalues --- 0.01064 0.01192 0.01348 0.01678 0.01754 Eigenvalues --- 0.01840 0.01871 0.01927 0.02110 0.02122 Eigenvalues --- 0.02180 0.02189 0.02196 0.02227 0.02229 Eigenvalues --- 0.02237 0.02254 0.02256 0.02263 0.02267 Eigenvalues --- 0.02282 0.02297 0.02307 0.02314 0.02319 Eigenvalues --- 0.02431 0.02458 0.02545 0.02747 0.03798 Eigenvalues --- 0.04594 0.04985 0.05249 0.05462 0.05550 Eigenvalues --- 0.05625 0.05700 0.05965 0.06295 0.06962 Eigenvalues --- 0.07361 0.08138 0.08154 0.09609 0.12761 Eigenvalues --- 0.15364 0.15675 0.15869 0.15976 0.15987 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16006 Eigenvalues --- 0.16022 0.16076 0.16164 0.16265 0.16935 Eigenvalues --- 0.19106 0.19498 0.20788 0.22025 0.22317 Eigenvalues --- 0.22729 0.23012 0.23192 0.23575 0.23859 Eigenvalues --- 0.24125 0.24363 0.24616 0.24980 0.24994 Eigenvalues --- 0.25032 0.25330 0.25699 0.26007 0.26447 Eigenvalues --- 0.29293 0.29865 0.30668 0.31082 0.31570 Eigenvalues --- 0.33298 0.34067 0.34672 0.34927 0.35010 Eigenvalues --- 0.35043 0.35120 0.35316 0.35834 0.35940 Eigenvalues --- 0.35955 0.35996 0.36019 0.36034 0.36143 Eigenvalues --- 0.36354 0.36443 0.36521 0.36754 0.37862 Eigenvalues --- 0.38898 0.40157 0.41309 0.42170 0.42921 Eigenvalues --- 0.43414 0.44278 0.46046 0.46113 0.46681 Eigenvalues --- 0.47193 0.47393 0.47679 0.47851 0.48329 Eigenvalues --- 0.48848 0.49507 0.50029 0.51944 0.53091 Eigenvalues --- 0.53256 0.53586 0.54550 0.56288 0.60151 Eigenvalues --- 0.64947 0.66714 1.28900 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.23269435D-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. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.91764 0.08236 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00016650 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27245 -0.00000 0.00000 -0.00001 -0.00001 3.27244 R2 3.23561 0.00000 -0.00000 0.00000 0.00000 3.23561 R3 2.56298 -0.00000 -0.00000 0.00000 0.00000 2.56298 R4 2.53868 -0.00000 0.00000 -0.00001 -0.00001 2.53867 R5 2.65391 -0.00001 -0.00000 -0.00002 -0.00002 2.65389 R6 1.83695 0.00000 -0.00000 0.00000 0.00000 1.83695 R7 2.54842 -0.00000 0.00000 -0.00001 -0.00001 2.54841 R8 2.53796 0.00000 -0.00000 0.00001 0.00001 2.53797 R9 2.72468 -0.00000 0.00000 -0.00001 -0.00001 2.72467 R10 2.49224 0.00000 -0.00000 0.00000 0.00000 2.49224 R11 2.56253 0.00000 0.00000 0.00000 0.00000 2.56253 R12 2.49072 -0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45904 0.00001 0.00000 0.00001 0.00001 2.45905 R14 2.60084 0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19068 0.00000 0.00000 0.00000 0.00000 2.19068 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03573 0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92486 0.00000 0.00000 0.00001 0.00001 2.92488 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 -0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 -0.00000 0.00000 -0.00000 0.00000 2.94879 R22 2.86646 0.00000 -0.00000 0.00001 0.00001 2.86647 R23 2.88947 0.00000 -0.00000 0.00001 0.00000 2.88948 R24 2.83373 -0.00000 -0.00000 -0.00000 -0.00000 2.83373 R25 2.05929 -0.00000 -0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 -0.00000 -0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58388 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 -0.00000 -0.00000 0.00000 0.00000 2.03352 R31 2.77055 0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 -0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 0.00000 -0.00000 0.00000 -0.00000 2.64321 R34 2.64204 0.00000 -0.00000 0.00000 0.00000 2.64204 R35 2.60992 0.00000 0.00000 -0.00000 0.00000 2.60992 R36 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 0.00000 -0.00000 0.00000 0.00000 2.64295 R38 2.04123 -0.00000 -0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 -0.00000 -0.00000 0.00000 0.00000 2.64060 R40 2.61231 0.00000 0.00000 -0.00000 0.00000 2.61231 R41 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04029 -0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62656 -0.00000 -0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 0.00000 -0.00000 0.00000 0.00000 2.61249 R46 2.03734 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62282 -0.00000 -0.00000 -0.00000 -0.00000 2.62282 R49 2.04019 0.00000 -0.00000 0.00000 0.00000 2.04019 R50 2.60844 0.00000 0.00000 -0.00000 0.00000 2.60844 R51 2.04062 -0.00000 -0.00000 -0.00000 -0.00000 2.04062 A1 1.56189 0.00000 -0.00000 0.00000 0.00000 1.56190 A2 1.85596 -0.00000 0.00000 -0.00000 0.00000 1.85596 A3 1.91578 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12651 0.00000 -0.00000 0.00001 0.00001 2.12652 A5 2.23829 -0.00000 0.00000 -0.00001 -0.00001 2.23828 A6 1.78432 0.00000 -0.00000 0.00000 0.00000 1.78433 A7 1.78512 -0.00000 -0.00000 0.00000 -0.00000 1.78512 A8 1.95844 -0.00000 -0.00000 -0.00000 -0.00000 1.95843 A9 2.01205 -0.00000 0.00000 -0.00000 -0.00000 2.01205 A10 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12103 A11 2.15007 0.00000 -0.00000 0.00001 0.00001 2.15007 A12 1.92748 0.00000 0.00000 0.00000 0.00000 1.92748 A13 2.13867 -0.00000 -0.00000 -0.00000 -0.00001 2.13866 A14 2.21697 0.00000 0.00000 0.00000 0.00000 2.21697 A15 1.97194 -0.00000 0.00000 0.00000 0.00000 1.97194 A16 1.87899 0.00000 -0.00000 -0.00000 -0.00000 1.87899 A17 1.88468 0.00000 -0.00000 0.00002 0.00002 1.88469 A18 1.93176 -0.00000 0.00000 -0.00001 -0.00001 1.93175 A19 1.89591 0.00000 0.00000 0.00000 0.00001 1.89592 A20 1.89890 -0.00000 -0.00000 -0.00001 -0.00001 1.89889 A21 1.91450 0.00000 0.00000 0.00001 0.00001 1.91451 A22 1.92787 0.00000 -0.00000 0.00000 0.00000 1.92787 A23 1.86674 0.00000 0.00000 0.00000 0.00000 1.86674 A24 1.90099 0.00000 -0.00000 -0.00000 -0.00000 1.90099 A25 1.93942 -0.00000 0.00000 -0.00001 -0.00000 1.93941 A26 1.91439 -0.00000 0.00000 -0.00001 -0.00001 1.91438 A27 1.94144 -0.00000 0.00000 -0.00001 -0.00001 1.94144 A28 1.91692 -0.00000 -0.00000 -0.00000 -0.00001 1.91691 A29 1.87947 -0.00000 -0.00000 -0.00000 -0.00000 1.87947 A30 1.91617 0.00000 0.00000 0.00001 0.00001 1.91618 A31 1.91199 -0.00000 0.00000 -0.00000 -0.00000 1.91199 A32 1.89700 0.00000 -0.00000 0.00001 0.00001 1.89700 A33 1.91786 0.00000 0.00000 -0.00000 -0.00000 1.91786 A34 1.92685 -0.00000 -0.00000 -0.00000 -0.00000 1.92685 A35 1.92853 -0.00000 -0.00000 -0.00000 -0.00001 1.92852 A36 1.89886 0.00000 -0.00000 0.00000 0.00000 1.89886 A37 1.89672 0.00000 0.00000 0.00000 0.00000 1.89672 A38 1.89439 0.00000 -0.00000 0.00000 0.00000 1.89439 A39 1.98566 -0.00000 0.00000 -0.00000 0.00000 1.98566 A40 2.14989 -0.00000 -0.00000 0.00001 0.00001 2.14990 A41 2.14760 0.00000 0.00000 -0.00001 -0.00001 2.14759 A42 1.92937 0.00000 0.00000 -0.00000 -0.00000 1.92937 A43 2.10589 -0.00000 0.00000 0.00000 0.00000 2.10589 A44 2.24779 0.00000 -0.00000 0.00000 0.00000 2.24779 A45 1.98937 -0.00000 -0.00000 0.00000 0.00000 1.98937 A46 2.08545 0.00000 0.00000 -0.00000 -0.00000 2.08545 A47 2.20834 -0.00000 0.00000 -0.00000 -0.00000 2.20833 A48 2.11580 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A49 2.09186 0.00000 -0.00000 -0.00000 -0.00000 2.09186 A50 2.07553 -0.00000 -0.00000 0.00000 0.00000 2.07553 A51 2.10838 0.00000 -0.00000 -0.00000 -0.00000 2.10838 A52 2.09833 -0.00000 -0.00000 -0.00001 -0.00001 2.09833 A53 2.07638 0.00000 0.00000 0.00001 0.00001 2.07639 A54 2.09019 -0.00000 0.00000 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2.07448 0.00000 -0.00000 0.00000 0.00000 2.07449 A74 2.13983 -0.00000 0.00000 -0.00001 -0.00001 2.13982 A75 2.06294 0.00000 -0.00000 0.00001 0.00000 2.06295 A76 2.09924 -0.00000 0.00000 -0.00001 -0.00000 2.09924 A77 2.12099 -0.00000 -0.00000 -0.00000 -0.00000 2.12099 A78 2.07770 -0.00000 0.00000 -0.00000 -0.00000 2.07770 A79 2.12204 -0.00000 -0.00000 -0.00000 -0.00000 2.12204 A80 2.08344 0.00000 -0.00000 0.00000 0.00000 2.08344 A81 2.07417 0.00000 0.00000 0.00000 0.00000 2.07417 A82 2.05735 -0.00000 -0.00000 -0.00000 -0.00000 2.05734 A83 2.15148 0.00000 -0.00000 0.00000 0.00000 2.15148 A84 3.14100 0.00000 -0.00000 0.00003 0.00003 3.14103 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00037 -0.00000 -0.00000 -0.00002 -0.00002 0.00036 D2 3.13333 -0.00000 0.00000 -0.00003 -0.00002 3.13331 D3 0.00538 0.00000 0.00000 0.00001 0.00001 0.00539 D4 -3.11984 0.00000 0.00000 0.00003 0.00004 -3.11980 D5 1.23311 -0.00000 0.00000 0.00000 0.00001 1.23312 D6 -0.86253 -0.00000 0.00000 -0.00000 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-0.00000 -0.00169 D115 0.00455 0.00000 0.00000 -0.00000 -0.00000 0.00455 D116 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D117 -0.00481 0.00000 -0.00000 0.00000 0.00000 -0.00481 D118 3.13356 -0.00000 -0.00000 0.00000 -0.00000 3.13356 D119 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D120 -0.00300 -0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D121 3.12212 0.00000 -0.00000 -0.00000 -0.00000 3.12212 D122 0.00185 0.00000 -0.00000 0.00001 0.00001 0.00186 D123 -0.01632 0.00000 -0.00000 -0.00000 -0.00000 -0.01632 D124 -3.13659 0.00000 -0.00000 0.00001 0.00001 -3.13658 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000993 0.000006 NO RMS Displacement 0.000166 0.000004 NO Predicted change in Energy=-1.292331D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901785 8.101643 6.704271 2 9 0 -1.704676 11.027328 3.033169 3 9 0 2.317967 9.179423 -0.077733 4 8 0 1.178739 8.317000 4.486501 5 7 0 1.080332 11.284918 4.982765 6 7 0 2.362884 11.070404 5.340058 7 7 0 2.165367 13.019809 4.214668 8 7 0 -0.479061 7.325818 6.511561 9 7 0 3.573568 4.012588 12.031390 10 6 0 2.969435 12.137892 4.858507 11 6 0 0.983823 12.443658 4.310643 12 6 0 0.046554 10.313106 5.239217 13 6 0 0.063782 9.133668 4.237097 14 6 0 -1.256553 8.316974 4.394176 15 6 0 -1.258306 7.086914 3.485919 16 6 0 -1.425886 7.893515 5.822685 17 6 0 -2.170030 7.374807 8.070989 18 6 0 -0.876414 7.028263 7.795221 19 6 0 2.818865 4.523846 11.315204 20 6 0 0.069658 6.386338 8.713026 21 6 0 -0.205941 6.278621 10.080095 22 6 0 0.689084 5.667134 10.935942 23 6 0 1.889055 5.153125 10.434030 24 6 0 2.177811 5.258654 9.070924 25 6 0 1.272989 5.869862 8.223175 26 6 0 0.190189 9.631068 2.809685 27 6 0 1.219932 9.176797 1.992249 28 6 0 1.314279 9.633858 0.690932 29 6 0 0.417209 10.536670 0.151794 30 6 0 -0.612081 11.000215 0.959291 31 6 0 -0.703542 10.541364 2.257904 32 1 0 4.028968 12.288061 4.983133 33 1 0 0.047287 12.817163 3.931310 34 1 0 1.001531 7.861419 5.326719 35 1 0 -2.084789 8.971354 4.123408 36 1 0 -2.727077 7.231498 8.980458 37 1 0 -1.121240 6.686872 10.484353 38 1 0 0.469831 5.590340 11.990837 39 1 0 3.104788 4.860776 8.684387 40 1 0 1.489945 5.946497 7.168302 41 1 0 1.939356 8.473130 2.379054 42 1 0 0.526718 10.868909 -0.869581 43 1 0 -1.338879 11.711719 0.596529 44 1 0 -0.908010 10.830845 5.206071 45 1 0 0.197028 9.919418 6.241623 46 1 0 -0.405926 6.452277 3.720591 47 1 0 -2.172238 6.512790 3.626503 48 1 0 -1.193897 7.384666 2.440902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844553 0.000000 3 F 8.625717 5.410556 0.000000 4 O 4.649254 4.215701 4.782661 0.000000 5 N 5.380899 3.409333 5.619030 3.010731 0.000000 6 N 6.196077 4.676392 5.738492 3.116408 1.348560 7 N 7.487490 4.510339 5.761645 4.812872 2.185662 8 N 2.551202 5.225181 7.394458 2.798502 4.521437 9 N 9.328920 12.571174 13.225112 9.010467 10.430059 10 C 7.359985 5.139312 5.791667 4.236059 2.076467 11 C 6.299246 3.296356 5.629655 4.135000 1.343034 12 C 3.966063 2.905781 5.891903 2.415133 1.441833 13 C 3.993321 2.857067 4.868388 1.404379 2.493446 14 C 2.844239 3.065807 5.789558 2.437042 3.823109 15 C 3.753463 3.991377 5.465157 2.907484 5.033191 16 C 1.731701 4.204748 7.105275 2.957838 4.299792 17 C 1.712213 6.239959 9.476309 4.995051 5.949029 18 C 2.538591 6.273410 8.764415 4.102697 5.464236 19 C 8.172341 11.460794 12.317642 7.981805 9.425199 20 C 3.975781 7.546378 9.493875 4.777136 6.239583 21 C 4.689047 8.628765 10.861226 6.112334 7.259496 22 C 6.060381 9.844572 11.674351 6.989767 8.194687 23 C 6.749593 10.109100 11.264644 6.774050 8.244344 24 C 6.283783 9.209006 9.954396 5.600764 7.364330 25 C 4.971584 7.899500 8.997236 4.467673 6.313494 26 C 5.202619 2.364318 3.615053 2.348556 2.872256 27 C 6.351981 3.614044 2.343184 2.638606 3.661537 28 C 7.502208 4.067176 1.343408 4.019804 4.604407 29 C 7.738219 3.611850 2.346846 4.929153 4.933345 30 C 6.830026 2.344242 3.602205 4.779947 4.374204 31 C 5.527630 1.356269 4.054578 3.668437 3.340651 32 H 8.277908 6.185992 6.180900 4.913225 3.114603 33 H 6.214698 2.660742 5.870398 4.673317 2.126150 34 H 4.146231 4.754672 5.716488 0.972072 3.441637 35 H 2.843367 2.357994 6.089100 3.348229 4.013610 36 H 2.443092 7.129086 10.549773 6.052220 6.848950 37 H 4.411454 8.642921 11.384139 6.627326 7.500428 38 H 6.754422 10.701829 12.725860 8.015753 9.050636 39 H 7.106545 9.648501 9.800232 5.768656 7.685703 40 H 4.913987 7.288331 7.977622 3.592797 5.783000 41 H 6.502473 4.497863 2.584182 2.245940 3.927263 42 H 8.762170 4.498408 2.586495 5.968667 5.893174 43 H 7.264974 2.557228 4.498853 5.744076 5.027307 44 H 3.697065 2.322668 6.407238 3.345403 2.051719 45 H 3.622291 3.890774 6.706731 2.571373 2.056584 46 H 4.225170 4.805246 5.411486 2.564170 5.211186 47 H 3.539682 4.577303 6.402674 3.901771 5.932273 48 H 4.648360 3.725676 4.679515 3.268505 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844688 6.685076 0.000000 9 N 9.800635 12.008921 7.607221 0.000000 10 C 1.318834 1.356035 6.146606 10.855219 0.000000 11 C 2.201666 1.318032 5.759892 11.721760 2.082379 12 C 2.439069 3.586824 3.289228 9.913121 3.466701 13 C 3.202085 4.418060 2.955704 9.964691 4.225439 14 C 4.645041 5.818799 2.463778 10.009238 5.716117 15 C 5.693773 6.888531 3.133497 10.287058 6.728311 16 C 4.967931 6.462330 1.301271 8.865898 6.185728 17 C 6.454668 8.095241 2.300781 7.744560 7.708509 18 C 5.732346 7.613896 1.376304 6.844104 7.037269 19 C 8.875117 11.091710 6.465474 1.159260 9.984252 20 C 6.210980 8.284331 2.455639 5.378068 7.506423 21 C 7.213044 9.244996 3.729028 4.819455 8.466348 22 C 7.956812 10.070589 4.867335 3.501110 9.165475 23 C 7.822228 10.032024 5.070930 2.586497 9.002258 24 C 6.908694 9.155266 4.228768 3.502167 8.105247 25 C 6.045319 8.245375 2.849406 4.821269 7.313489 26 C 3.632503 4.166398 4.412024 11.316113 4.266854 27 C 4.012470 4.538913 5.170772 11.532259 4.477083 28 C 4.977711 4.960416 6.513281 12.857256 5.135991 29 C 5.566741 5.072374 7.180495 13.915856 5.588462 30 C 5.295891 4.731856 6.659323 13.745471 5.415298 31 C 4.379786 4.266410 5.337015 12.507583 4.775227 32 H 2.094258 2.144528 6.876211 10.879741 1.077355 33 H 3.224551 2.146537 6.090124 12.472630 3.140072 34 H 3.485836 5.403717 1.970501 8.147483 4.730760 35 H 5.066365 5.870447 3.315030 10.915244 6.009369 36 H 7.341486 8.952838 3.340348 7.705044 8.573997 37 H 7.603831 9.498254 4.074766 5.620173 8.837272 38 H 8.823130 10.887638 5.825354 3.481972 9.999430 39 H 7.091857 9.350439 4.862261 3.484481 8.222657 40 H 5.509894 7.694926 2.492152 5.633038 6.771810 41 H 3.961408 4.908447 4.923686 10.758005 4.543042 42 H 6.478558 5.758570 8.249020 14.924057 6.355169 43 H 6.051067 5.204016 7.413705 14.634371 6.075167 44 H 3.282391 3.901293 3.764772 10.637581 4.106550 45 H 2.613144 4.194678 2.693831 8.933816 3.810627 46 H 5.622818 7.070228 2.925394 9.531937 6.709257 47 H 6.653980 7.842324 3.442589 10.483674 7.719870 48 H 5.885615 6.796009 4.133366 11.228406 6.765449 11 12 13 14 15 11 C 0.000000 12 C 2.505988 0.000000 13 C 3.436266 1.547778 0.000000 14 C 4.696359 2.529175 1.560432 0.000000 15 C 5.865323 3.896797 2.549781 1.529046 0.000000 16 C 5.366263 2.891875 2.504233 1.499543 2.477734 17 C 7.055511 4.643897 4.773074 3.903981 4.683694 18 C 6.702930 4.263241 4.239923 3.656828 4.326588 19 C 10.731014 8.838487 8.884849 8.882425 9.191862 20 C 7.543726 5.242842 5.251837 4.913110 5.438468 21 C 8.527004 6.306736 6.508815 6.130933 6.726363 22 C 9.481706 7.379064 7.568513 7.321329 7.830131 23 C 9.563848 7.550251 7.588038 7.508969 7.869032 24 C 8.701159 6.691168 6.546048 6.558975 6.807475 25 C 7.655477 5.490954 5.291827 5.200786 5.507292 26 C 3.285330 2.527535 1.516868 2.516052 3.004688 27 C 4.012864 3.634669 2.525448 3.555493 3.569360 28 C 4.594179 4.770262 3.793312 4.696528 4.573518 29 C 4.610171 5.105804 4.333938 5.072114 5.081787 30 C 3.982712 4.384482 3.832075 4.406082 4.702699 31 C 3.267975 3.082689 2.547077 3.133272 3.707966 32 H 3.122397 4.452601 5.121472 6.637254 7.566297 33 H 1.077265 2.825053 3.696203 4.708073 5.893955 34 H 4.693575 2.632568 1.919705 2.485178 3.015836 35 H 4.637708 2.754624 2.157690 1.089727 2.154201 36 H 7.921147 5.584462 5.822939 4.937072 5.689301 37 H 8.699803 6.482651 6.813171 6.306012 7.011197 38 H 10.306190 8.250337 8.534667 8.253738 8.806805 39 H 9.007121 7.137920 6.876315 7.026557 7.142573 40 H 7.115861 4.987186 4.558943 4.567077 4.734277 41 H 4.517652 3.892140 2.721473 3.781394 3.656746 42 H 5.433552 6.152795 5.413273 6.115519 6.038227 43 H 4.441320 5.042826 4.676274 5.094428 5.453796 44 H 2.642345 1.086435 2.182590 2.664621 4.135051 45 H 3.274067 1.087406 2.157148 2.844959 4.211292 46 H 6.178689 4.173363 2.770786 2.157400 1.088295 47 H 6.753070 4.686820 3.498801 2.163996 1.088418 48 H 5.816510 4.236160 2.804831 2.165272 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424392 0.000000 18 C 2.222943 1.367327 0.000000 19 C 7.716238 6.598635 5.684845 0.000000 20 C 3.586405 2.530906 1.466112 4.218808 0.000000 21 C 4.713988 3.015920 2.496426 3.708663 1.398726 22 C 5.964501 4.393022 3.763986 2.446817 2.417085 23 C 6.305796 5.195768 4.257613 1.427237 2.791572 24 C 5.520886 4.937783 3.753295 2.446974 2.417451 25 C 4.140223 3.760638 2.478905 3.709735 1.398108 26 C 3.835226 6.192145 5.724317 10.263406 6.737375 27 C 4.829018 7.189582 6.533403 10.541538 7.367403 28 C 6.072247 8.468114 7.877765 11.884912 8.743537 29 C 6.522444 8.910939 8.509075 12.905182 9.520543 30 C 5.828076 8.133083 7.910513 12.686988 9.048372 31 C 4.498951 6.780091 6.560004 11.430335 7.715613 32 H 7.054950 8.491319 7.722441 10.091704 8.026118 33 H 5.476300 7.188371 7.020997 11.444765 8.013789 34 H 2.477775 4.222157 3.211593 7.092534 3.809373 35 H 2.117412 4.259064 4.326429 9.774870 5.691093 36 H 3.478921 1.076091 2.207045 6.598477 2.933862 37 H 4.824929 2.719841 2.721749 4.570932 2.155495 38 H 6.851602 5.051574 4.634997 2.666805 3.396734 39 H 6.157422 5.875399 4.619370 2.667671 3.397083 40 H 3.755480 4.031170 2.676359 4.581130 2.144026 41 H 4.849681 7.105737 6.273043 9.809442 6.926014 42 H 7.579714 9.970706 9.581134 13.927768 10.589084 43 H 6.472941 8.681427 8.600570 13.558848 9.809240 44 H 3.045705 4.663115 4.600470 9.538832 5.745276 45 H 2.629381 3.927415 3.453219 7.856682 4.313549 46 H 2.745229 4.784254 4.141947 8.473267 5.015469 47 H 2.699381 4.527310 4.395802 9.379932 5.560108 48 H 3.427711 5.714089 5.375551 10.150851 6.475551 21 22 23 24 25 21 C 0.000000 22 C 1.381109 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408831 2.782292 2.404398 1.382374 0.000000 26 C 8.015901 9.055259 9.003818 7.891246 6.680195 27 C 8.708949 9.622327 9.375571 8.147209 7.054295 28 C 10.085884 11.003908 10.739426 9.492753 8.420454 29 C 10.820834 11.835715 11.699285 10.512281 9.362620 30 C 10.278495 11.387201 11.411171 10.322190 9.090546 31 C 8.922178 10.050168 10.129349 9.089910 7.830330 32 H 8.945773 9.509334 9.230320 8.339627 7.699777 33 H 8.979099 10.029940 10.218364 9.385405 8.257569 34 H 5.153428 6.031243 5.848690 4.709256 3.525542 35 H 6.801691 8.063676 8.378201 7.512111 6.140197 36 H 2.910894 4.235719 5.266990 5.287554 4.292792 37 H 1.080678 2.126282 3.378874 3.862813 3.393046 38 H 2.140406 1.080172 2.151512 3.398986 3.862444 39 H 3.862539 3.399314 2.150517 1.080279 2.141602 40 H 3.385982 3.861934 3.384332 2.136880 1.079676 41 H 8.290006 9.091597 8.712497 7.427708 6.432325 42 H 11.895500 12.901752 12.739614 11.533200 10.403153 43 H 10.988181 12.147145 12.256066 11.217154 9.955646 44 H 6.706098 7.876931 8.209240 7.450415 6.202501 45 H 5.305813 6.353005 6.569382 5.800963 4.634992 46 H 6.365016 7.340081 7.212835 6.060239 4.840581 47 H 6.750555 7.894947 8.042711 7.080784 5.780340 48 H 7.781816 8.869117 8.852935 7.735990 6.466439 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398479 1.382473 0.000000 29 C 2.817098 2.425056 1.382200 0.000000 30 C 2.437655 2.783546 2.376934 1.387934 0.000000 31 C 1.389913 2.373262 2.711194 2.385750 1.380328 32 H 5.149730 5.149372 5.730386 6.281243 6.276081 33 H 3.380779 4.288044 4.715798 4.429699 3.545274 34 H 3.182042 3.591185 4.972913 5.854763 5.615177 35 H 2.708619 3.937668 4.875907 4.948124 4.036927 36 H 7.235109 8.258216 9.529959 9.937605 9.111287 37 H 8.323981 9.154051 10.513209 11.133263 10.468571 38 H 10.034901 10.648807 12.031250 12.830896 12.334192 39 H 8.109420 8.183241 9.480693 10.594527 10.544427 40 H 5.853458 6.107313 7.455455 8.452919 8.277101 41 H 2.141460 1.078117 2.141907 3.396442 3.861570 42 H 3.896473 3.396153 2.140282 1.079621 2.158443 43 H 3.400768 3.862821 3.371301 2.159253 1.079847 44 H 2.896234 4.194361 5.172796 5.233398 4.260446 45 H 3.444037 4.433396 5.669212 6.124990 5.452138 46 H 3.360031 3.612975 4.718092 5.485994 5.324567 47 H 3.996487 4.612433 5.523988 5.913582 5.448402 48 H 2.664210 3.039670 3.796341 4.215544 3.950427 31 32 33 34 35 31 C 0.000000 32 H 5.733627 0.000000 33 H 2.922891 4.152116 0.000000 34 H 4.416674 5.373880 5.236139 0.000000 35 H 2.802299 7.008403 4.401466 3.493607 0.000000 36 H 7.761613 9.337643 8.024378 5.258244 5.199092 37 H 9.094286 9.389429 9.049215 5.699729 6.827071 38 H 10.982688 10.326415 10.833351 7.060523 8.936094 39 H 9.384676 8.349727 9.759311 4.970058 8.039346 40 H 7.073627 7.171962 7.730811 2.701278 5.585684 41 H 3.358152 5.069656 4.985986 3.153163 4.414153 42 H 3.376683 6.966635 5.203278 6.903953 5.945639 43 H 2.129214 6.956167 3.776802 6.532766 4.528229 44 H 2.969393 5.152371 2.546187 3.532477 2.452483 45 H 4.131327 4.677396 3.709029 2.391577 3.254589 46 H 4.353006 7.437652 6.384479 2.558566 3.053947 47 H 4.501060 8.581909 6.690614 3.844781 2.509800 48 H 3.199794 7.601615 5.768352 3.657203 2.478325 36 37 38 39 40 36 H 0.000000 37 H 2.266502 0.000000 38 H 4.687858 2.450181 0.000000 39 H 6.302272 4.943057 4.290440 0.000000 40 H 4.766384 4.285165 4.942097 2.466783 0.000000 41 H 8.178984 8.846120 10.141813 7.359657 5.433483 42 H 10.992779 12.211347 13.901686 11.576805 9.474466 43 H 9.606755 11.093490 13.060359 11.493261 9.188484 44 H 5.523613 6.714033 8.682994 7.990178 5.784236 45 H 4.824575 5.494355 7.202000 6.325506 4.279541 46 H 5.801821 6.805525 8.361032 6.284684 3.966970 47 H 5.430397 6.940101 8.820064 7.493887 5.126072 48 H 6.718622 8.073989 9.858441 7.989356 5.623135 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940920 2.517987 0.000000 44 H 4.653852 6.242871 4.712693 0.000000 45 H 4.477377 7.181883 6.118697 1.767533 0.000000 46 H 3.374006 6.437868 6.188045 4.650870 4.328998 47 H 4.722739 6.817251 6.074874 4.768532 4.904833 48 H 3.317507 5.104876 4.705966 4.427645 4.775471 46 47 48 46 H 0.000000 47 H 1.769851 0.000000 48 H 1.768573 1.767192 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390044 0.0703930 0.0657195 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4047934427 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3649482715 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000003 0.000046 -0.000059 Rot= 1.000000 -0.000002 0.000001 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2553. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2237 2105. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 607. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3556 3308. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 A.U. after 5 cycles NFock= 5 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 -0.000000045 0.000003691 0.000000729 2 9 0.000002421 0.000003094 0.000001659 3 9 -0.000002257 -0.000001187 -0.000000207 4 8 -0.000002319 -0.000000092 -0.000001335 5 7 0.000005632 -0.000000684 0.000000608 6 7 0.000002647 -0.000003048 -0.000002041 7 7 0.000005713 -0.000001982 -0.000000511 8 7 -0.000000375 -0.000000144 0.000000923 9 7 -0.000002427 -0.000006750 -0.000002227 10 6 0.000005709 -0.000004173 0.000001092 11 6 0.000004363 0.000001057 0.000001884 12 6 0.000002455 0.000001694 0.000001029 13 6 0.000002598 -0.000001462 0.000000449 14 6 -0.000002302 0.000001934 0.000000813 15 6 -0.000002601 0.000002006 -0.000000224 16 6 -0.000001377 0.000004289 -0.000000031 17 6 0.000000289 0.000002907 0.000000884 18 6 -0.000001032 0.000001357 -0.000000140 19 6 -0.000003959 -0.000004473 -0.000002436 20 6 -0.000001073 -0.000000556 -0.000000434 21 6 -0.000001110 -0.000000213 -0.000000701 22 6 -0.000000862 -0.000002298 -0.000000086 23 6 -0.000002300 -0.000003536 -0.000002227 24 6 -0.000002130 -0.000004036 -0.000001134 25 6 -0.000003365 -0.000001468 -0.000001076 26 6 -0.000000591 0.000001519 0.000000240 27 6 -0.000001452 0.000000476 -0.000000852 28 6 0.000001014 -0.000001168 -0.000000331 29 6 -0.000001033 0.000001589 0.000001071 30 6 0.000001543 0.000002604 0.000000271 31 6 0.000002155 0.000001934 0.000002101 32 1 0.000005178 -0.000005267 -0.000000899 33 1 0.000005005 -0.000000253 0.000000686 34 1 -0.000000506 -0.000001098 0.000000273 35 1 0.000000271 0.000004022 0.000001273 36 1 -0.000000308 0.000003668 0.000000865 37 1 -0.000000212 0.000000786 0.000000060 38 1 -0.000000901 -0.000001913 -0.000001064 39 1 -0.000003949 -0.000004709 -0.000002150 40 1 -0.000003025 -0.000002072 -0.000001155 41 1 -0.000001339 -0.000001925 -0.000000866 42 1 0.000000225 0.000001422 0.000000391 43 1 0.000002393 0.000003588 0.000001526 44 1 0.000003062 0.000001545 0.000001124 45 1 0.000001710 0.000000463 0.000000652 46 1 -0.000004046 0.000001531 -0.000000199 47 1 -0.000003979 0.000003896 0.000000702 48 1 -0.000003510 0.000003431 0.000001026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006750 RMS 0.000002336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001616 RMS 0.000000382 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= -1.34D-09 DEPred=-1.29D-09 R= 1.04D+00 Trust test= 1.04D+00 RLast= 4.94D-04 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00222 0.00271 0.00355 0.00464 0.00763 Eigenvalues --- 0.01043 0.01157 0.01341 0.01675 0.01762 Eigenvalues --- 0.01837 0.01868 0.01897 0.02112 0.02122 Eigenvalues --- 0.02180 0.02189 0.02196 0.02227 0.02230 Eigenvalues --- 0.02239 0.02254 0.02256 0.02262 0.02270 Eigenvalues --- 0.02282 0.02297 0.02308 0.02315 0.02320 Eigenvalues --- 0.02422 0.02513 0.02624 0.02722 0.03806 Eigenvalues --- 0.04597 0.04975 0.05285 0.05462 0.05616 Eigenvalues --- 0.05698 0.05939 0.06016 0.06361 0.06840 Eigenvalues --- 0.07366 0.07997 0.08159 0.09627 0.12763 Eigenvalues --- 0.15559 0.15659 0.15846 0.15955 0.15981 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16008 Eigenvalues --- 0.16025 0.16075 0.16165 0.16299 0.16988 Eigenvalues --- 0.19069 0.19560 0.21042 0.22033 0.22303 Eigenvalues --- 0.22739 0.23019 0.23141 0.23681 0.23866 Eigenvalues --- 0.24184 0.24435 0.24661 0.24991 0.25000 Eigenvalues --- 0.25049 0.25355 0.25729 0.25836 0.26447 Eigenvalues --- 0.29358 0.29839 0.30838 0.31082 0.31238 Eigenvalues --- 0.33390 0.34140 0.34597 0.34948 0.35035 Eigenvalues --- 0.35076 0.35111 0.35314 0.35834 0.35948 Eigenvalues --- 0.35967 0.35996 0.36019 0.36029 0.36157 Eigenvalues --- 0.36348 0.36425 0.36494 0.36823 0.37960 Eigenvalues --- 0.38950 0.40375 0.41277 0.42172 0.42918 Eigenvalues --- 0.43305 0.43934 0.46104 0.46111 0.46676 Eigenvalues --- 0.47220 0.47442 0.47716 0.47844 0.48342 Eigenvalues --- 0.48843 0.49756 0.49999 0.52067 0.53145 Eigenvalues --- 0.53192 0.53596 0.54518 0.55964 0.60165 Eigenvalues --- 0.64396 0.66764 1.28688 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.51601290D-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. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.11665 0.00920 -0.12584 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003788 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 -0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 -0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 0.00000 -0.00000 0.00000 2.56298 R4 2.53867 -0.00000 -0.00000 -0.00000 -0.00000 2.53867 R5 2.65389 -0.00000 -0.00000 -0.00000 -0.00000 2.65389 R6 1.83695 0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 -0.00000 -0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 0.00000 0.00000 -0.00000 0.00000 2.53797 R9 2.72467 0.00000 -0.00000 0.00000 -0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56253 0.00000 -0.00000 0.00000 0.00000 2.56254 R12 2.49072 0.00000 -0.00000 0.00000 -0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 -0.00000 -0.00000 0.00000 -0.00000 2.60084 R15 2.19068 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 0.00000 -0.00000 0.00000 -0.00000 2.03591 R17 2.03574 0.00000 -0.00000 0.00000 0.00000 2.03574 R18 2.92488 0.00000 0.00000 0.00001 0.00001 2.92488 R19 2.05307 -0.00000 -0.00000 0.00000 -0.00000 2.05306 R20 2.05490 -0.00000 -0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 0.00000 -0.00000 0.00001 0.00000 2.94879 R22 2.86647 -0.00000 0.00000 -0.00000 0.00000 2.86647 R23 2.88948 0.00000 0.00000 -0.00000 0.00000 2.88948 R24 2.83373 -0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 -0.00000 -0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 -0.00000 0.00000 -0.00000 2.05681 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 -0.00000 -0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 0.00000 -0.00000 0.00000 0.00000 2.77055 R32 2.69709 -0.00000 -0.00000 0.00000 -0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 0.00000 2.64321 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 0.00000 -0.00000 0.00000 0.00000 2.60992 R36 2.04219 -0.00000 -0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 -0.00000 0.00000 -0.00000 0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 0.00000 -0.00000 0.00000 0.00000 2.61231 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 -0.00000 -0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 0.00000 -0.00000 0.00000 -0.00000 2.62865 R44 2.62655 -0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 -0.00000 0.00000 -0.00000 0.00000 2.61249 R46 2.03735 0.00000 -0.00000 0.00000 0.00000 2.03735 R47 2.61198 0.00000 -0.00000 0.00000 0.00000 2.61198 R48 2.62282 -0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.044285D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901812 8.101570 6.704243 2 9 0 -1.704663 11.027338 3.033191 3 9 0 2.317944 9.179411 -0.077745 4 8 0 1.178734 8.316980 4.486493 5 7 0 1.080358 11.284899 4.982766 6 7 0 2.362913 11.070358 5.340027 7 7 0 2.165401 13.019795 4.214694 8 7 0 -0.479063 7.325818 6.511556 9 7 0 3.573599 4.012666 12.031410 10 6 0 2.969468 12.137856 4.858505 11 6 0 0.983851 12.443656 4.310672 12 6 0 0.046568 10.313100 5.239218 13 6 0 0.063783 9.133656 4.237097 14 6 0 -1.256563 8.316978 4.394174 15 6 0 -1.258343 7.086931 3.485897 16 6 0 -1.425895 7.893503 5.822678 17 6 0 -2.170049 7.374753 8.070966 18 6 0 -0.876421 7.028244 7.795210 19 6 0 2.818878 4.523905 11.315228 20 6 0 0.069657 6.386338 8.713023 21 6 0 -0.205961 6.278598 10.080087 22 6 0 0.689069 5.667130 10.935943 23 6 0 1.889064 5.153162 10.434044 24 6 0 2.177838 5.258713 9.070944 25 6 0 1.273010 5.869902 8.223187 26 6 0 0.190188 9.631064 2.809688 27 6 0 1.219921 9.176786 1.992242 28 6 0 1.314267 9.633852 0.690927 29 6 0 0.417200 10.536678 0.151801 30 6 0 -0.612078 11.000230 0.959307 31 6 0 -0.703536 10.541373 2.257918 32 1 0 4.029006 12.288006 4.983118 33 1 0 0.047314 12.817171 3.931353 34 1 0 1.001537 7.861410 5.326721 35 1 0 -2.084790 8.971374 4.123420 36 1 0 -2.727105 7.231425 8.980427 37 1 0 -1.121280 6.686816 10.484333 38 1 0 0.469802 5.590317 11.990833 39 1 0 3.104832 4.860866 8.684417 40 1 0 1.489979 5.946552 7.168318 41 1 0 1.939337 8.473106 2.379039 42 1 0 0.526707 10.868922 -0.869573 43 1 0 -1.338870 11.711744 0.596551 44 1 0 -0.907989 10.830847 5.206068 45 1 0 0.197030 9.919412 6.241627 46 1 0 -0.405950 6.452296 3.720525 47 1 0 -2.172266 6.512800 3.626506 48 1 0 -1.193978 7.384706 2.440884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844576 0.000000 3 F 8.625715 5.410557 0.000000 4 O 4.649266 4.215698 4.782663 0.000000 5 N 5.380961 3.409329 5.619028 3.010732 0.000000 6 N 6.196138 4.676378 5.738463 3.116391 1.348559 7 N 7.487552 4.510346 5.761670 4.812884 2.185662 8 N 2.551202 5.225167 7.394454 2.798495 4.521428 9 N 9.328922 12.571142 13.225112 9.010453 10.430005 10 C 7.360047 5.139312 5.791671 4.236062 2.076467 11 C 6.299308 3.296365 5.629680 4.135015 1.343035 12 C 3.966120 2.905771 5.891901 2.415137 1.441833 13 C 3.993341 2.857066 4.868388 1.404376 2.493450 14 C 2.844234 3.065799 5.789556 2.437046 3.823113 15 C 3.753430 3.991360 5.465148 2.907500 5.033197 16 C 1.731699 4.204744 7.105271 2.957839 4.299804 17 C 1.712213 6.239964 9.476306 4.995056 5.949064 18 C 2.538591 6.273401 8.764412 4.102695 5.464242 19 C 8.172341 11.460768 12.317650 7.981798 9.425155 20 C 3.975782 7.546362 9.493875 4.777131 6.239569 21 C 4.689047 8.628753 10.861232 6.112337 7.259500 22 C 6.060381 9.844556 11.674360 6.989770 8.194678 23 C 6.749594 10.109077 11.264650 6.774044 8.244309 24 C 6.283785 9.208980 9.954397 5.600750 7.364277 25 C 4.971587 7.899477 8.997234 4.467657 6.313448 26 C 5.202632 2.364317 3.615052 2.348556 2.872254 27 C 6.351986 3.614043 2.343183 2.638608 3.661537 28 C 7.502212 4.067179 1.343406 4.019806 4.604406 29 C 7.738223 3.611850 2.346847 4.929153 4.933339 30 C 6.830037 2.344242 3.602206 4.779946 4.374198 31 C 5.527646 1.356269 4.054578 3.668435 3.340645 32 H 8.277969 6.185988 6.180892 4.913221 3.114603 33 H 6.214754 2.660755 5.870428 4.673330 2.126149 34 H 4.146249 4.754671 5.716494 0.972072 3.441627 35 H 2.843367 2.357983 6.089100 3.348230 4.013607 36 H 2.443089 7.129092 10.549770 6.052226 6.848993 37 H 4.411451 8.642915 11.384146 6.627336 7.500454 38 H 6.754421 10.701815 12.725872 8.015759 9.050637 39 H 7.106548 9.648471 9.800231 5.768635 7.685631 40 H 4.913990 7.288306 7.977615 3.592768 5.782938 41 H 6.502474 4.497861 2.584182 2.245943 3.927267 42 H 8.762173 4.498407 2.586497 5.968667 5.893169 43 H 7.264988 2.557231 4.498852 5.744075 5.027300 44 H 3.697135 2.322648 6.407228 3.345404 2.051719 45 H 3.622346 3.890757 6.706738 2.571386 2.056587 46 H 4.225164 4.805215 5.411433 2.564171 5.211181 47 H 3.539618 4.577306 6.402677 3.901775 5.932279 48 H 4.648314 3.725640 4.679536 3.268549 5.181242 6 7 8 9 10 6 N 0.000000 7 N 2.259577 0.000000 8 N 4.844677 6.685068 0.000000 9 N 9.800581 12.008849 7.607222 0.000000 10 C 1.318834 1.356036 6.146597 10.855149 0.000000 11 C 2.201665 1.318031 5.759885 11.721697 2.082381 12 C 2.439069 3.586823 3.289222 9.913086 3.466702 13 C 3.202072 4.418073 2.955693 9.964670 4.225443 14 C 4.645035 5.818809 2.463779 10.009242 5.716123 15 C 5.693767 6.888544 3.133522 10.287107 6.728320 16 C 4.967940 6.462343 1.301273 8.865901 6.185740 17 C 6.454710 8.095274 2.300780 7.744561 7.708547 18 C 5.732356 7.613899 1.376303 6.844105 7.037275 19 C 8.875076 11.091652 6.465477 1.159261 9.984197 20 C 6.210972 8.284314 2.455641 5.378069 7.506409 21 C 7.213061 9.244994 3.729030 4.819459 8.466355 22 C 7.956815 10.070573 4.867338 3.501115 9.165466 23 C 7.822196 10.031978 5.070934 2.586497 9.002214 24 C 6.908634 9.155201 4.228772 3.502162 8.105179 25 C 6.045266 8.245323 2.849409 4.821265 7.313433 26 C 3.632481 4.166414 4.412016 11.316096 4.266857 27 C 4.012444 4.538936 5.170767 11.532252 4.477088 28 C 4.977683 4.960440 6.513277 12.857250 5.135994 29 C 5.566713 5.072393 7.180487 13.915843 5.588462 30 C 5.295866 4.731868 6.659315 13.745451 5.415295 31 C 4.379764 4.266420 5.337005 12.507560 4.775225 32 H 2.094258 2.144531 6.876200 10.879664 1.077355 33 H 3.224550 2.146539 6.090114 12.472567 3.140075 34 H 3.485810 5.403713 1.970500 8.147465 4.730748 35 H 5.066353 5.870449 3.315028 10.915240 6.009367 36 H 7.341539 8.952879 3.340348 7.705049 8.574045 37 H 7.603876 9.498277 4.074766 5.620179 8.837307 38 H 8.823148 10.887632 5.825357 3.481980 9.999435 39 H 7.091769 9.350352 4.862265 3.484472 8.222561 40 H 5.509814 7.694859 2.492155 5.633032 6.771733 41 H 3.961387 4.908474 4.923681 10.758002 4.543052 42 H 6.478530 5.758588 8.249013 14.924046 6.355168 43 H 6.051044 5.204024 7.413697 14.634348 6.075163 44 H 3.282395 3.901288 3.764771 10.637552 4.106550 45 H 2.613161 4.194677 2.693826 8.933782 3.810634 46 H 5.622800 7.070225 2.925447 9.532020 6.709250 47 H 6.653972 7.842340 3.442594 10.483704 7.719878 48 H 5.885621 6.796032 4.133393 11.228474 6.765472 11 12 13 14 15 11 C 0.000000 12 C 2.505986 0.000000 13 C 3.436282 1.547782 0.000000 14 C 4.696371 2.529180 1.560433 0.000000 15 C 5.865338 3.896806 2.549785 1.529047 0.000000 16 C 5.366277 2.891888 2.504234 1.499542 2.477736 17 C 7.055543 4.643928 4.773081 3.903978 4.683686 18 C 6.702933 4.263248 4.239919 3.656827 4.326602 19 C 10.730964 8.838459 8.884834 8.882432 9.191913 20 C 7.543709 5.242834 5.251828 4.913113 5.438498 21 C 8.527000 6.306741 6.508813 6.130934 6.726385 22 C 9.481689 7.379059 7.568509 7.321333 7.830162 23 C 9.563806 7.550229 7.588025 7.508976 7.869077 24 C 8.701104 6.691133 6.546028 6.558984 6.807531 25 C 7.655431 5.490923 5.291808 5.200794 5.507342 26 C 3.285351 2.527532 1.516869 2.516050 3.004682 27 C 4.012890 3.634669 2.525448 3.555492 3.569354 28 C 4.594205 4.770261 3.793314 4.696527 4.573509 29 C 4.610191 5.105797 4.333938 5.072108 5.081771 30 C 3.982728 4.384473 3.832075 4.406077 4.702683 31 C 3.267989 3.082680 2.547076 3.133268 3.707953 32 H 3.122399 4.452601 5.121471 6.637256 7.566301 33 H 1.077265 2.825046 3.696219 4.708083 5.893965 34 H 4.693575 2.632566 1.919706 2.485196 3.015876 35 H 4.637711 2.754619 2.157690 1.089726 2.154200 36 H 7.921184 5.584498 5.822947 4.937067 5.689288 37 H 8.699820 6.482672 6.813175 6.306010 7.011204 38 H 10.306181 8.250340 8.534666 8.253741 8.806831 39 H 9.007048 7.137873 6.876290 7.026568 7.142638 40 H 7.115804 4.987143 4.558916 4.567087 4.734339 41 H 4.517680 3.892143 2.721472 3.781392 3.656744 42 H 5.433572 6.152788 5.413273 6.115513 6.038209 43 H 4.441331 5.042817 4.676275 5.094424 5.453778 44 H 2.642338 1.086435 2.182591 2.664622 4.135050 45 H 3.274062 1.087406 2.157152 2.844962 4.211307 46 H 6.178690 4.173368 2.770774 2.157402 1.088295 47 H 6.753089 4.686827 3.498804 2.163997 1.088418 48 H 5.816530 4.236168 2.804848 2.165269 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716242 6.598633 5.684846 0.000000 20 C 3.586407 2.530905 1.466113 4.218809 0.000000 21 C 4.713989 3.015918 2.496427 3.708662 1.398727 22 C 5.964503 4.393020 3.763987 2.446815 2.417086 23 C 6.305800 5.195767 4.257615 1.427237 2.791573 24 C 5.520892 4.937783 3.753297 2.446975 2.417452 25 C 4.140229 3.760639 2.478906 3.709735 1.398108 26 C 3.835225 6.192149 5.724313 10.263396 6.737369 27 C 4.829016 7.189584 6.533401 10.541538 7.367401 28 C 6.072246 8.468115 7.877763 11.884914 8.743536 29 C 6.522439 8.910937 8.509069 12.905177 9.520537 30 C 5.828072 8.133084 7.910507 12.686975 9.048363 31 C 4.498948 6.780094 6.559998 11.430319 7.715603 32 H 7.054960 8.491358 7.722447 10.091645 8.026103 33 H 5.476309 7.188395 7.020994 11.444712 8.013768 34 H 2.477787 4.222165 3.211594 7.092523 3.809368 35 H 2.117410 4.259060 4.326425 9.774868 5.691090 36 H 3.478918 1.076091 2.207046 6.598476 2.933863 37 H 4.824926 2.719837 2.721748 4.570932 2.155495 38 H 6.851604 5.051572 4.634998 2.666803 3.396735 39 H 6.157429 5.875400 4.619372 2.667672 3.397083 40 H 3.755488 4.031171 2.676360 4.581131 2.144025 41 H 4.849678 7.105735 6.273040 9.809447 6.926013 42 H 7.579709 9.970704 9.581129 13.927765 10.589079 43 H 6.472938 8.681430 8.600565 13.558832 9.809231 44 H 3.045721 4.663156 4.600483 9.538809 5.745274 45 H 2.629394 3.927447 3.453227 7.856654 4.313541 46 H 2.745253 4.784278 4.141994 8.473353 5.015534 47 H 2.699367 4.527273 4.395793 9.379961 5.560114 48 H 3.427709 5.714074 5.375566 10.150920 6.475588 21 22 23 24 25 21 C 0.000000 22 C 1.381109 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421045 1.397345 0.000000 25 C 2.408831 2.782292 2.404398 1.382374 0.000000 26 C 8.015900 9.055257 9.003810 7.891232 6.680181 27 C 8.708953 9.622332 9.375571 8.147204 7.054288 28 C 10.085888 11.003913 10.739427 9.492749 8.420449 29 C 10.820833 11.835714 11.699279 10.512272 9.362610 30 C 10.278490 11.387195 11.411159 10.322176 9.090532 31 C 8.922172 10.050160 10.129335 9.089892 7.830313 32 H 8.945783 9.509328 9.230274 8.339551 7.699716 33 H 8.979088 10.029917 10.218320 9.385352 8.257525 34 H 5.153429 6.031242 5.848680 4.709238 3.525524 35 H 6.801685 8.063672 8.378200 7.512114 6.140199 36 H 2.910893 4.235718 5.266991 5.287557 4.292794 37 H 1.080678 2.126282 3.378874 3.862813 3.393045 38 H 2.140406 1.080172 2.151512 3.398986 3.862444 39 H 3.862539 3.399314 2.150517 1.080279 2.141602 40 H 3.385981 3.861934 3.384332 2.136881 1.079676 41 H 8.290013 9.091605 8.712500 7.427705 6.432319 42 H 11.895500 12.901752 12.739610 11.533193 10.403146 43 H 10.988175 12.147136 12.256052 11.217138 9.955632 44 H 6.706107 7.876931 8.209223 7.450387 6.202478 45 H 5.305818 6.353001 6.569359 5.800927 4.634960 46 H 6.365076 7.340150 7.212917 6.060329 4.840666 47 H 6.750549 7.894953 8.042736 7.080823 5.780374 48 H 7.781842 8.869158 8.852996 7.736064 6.466505 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382473 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387934 0.000000 31 C 1.389912 2.373261 2.711196 2.385749 1.380328 32 H 5.149725 5.149368 5.730379 6.281235 6.276073 33 H 3.380803 4.288072 4.715829 4.429726 3.545297 34 H 3.182046 3.591191 4.972920 5.854767 5.615180 35 H 2.708617 3.937668 4.875908 4.948119 4.036923 36 H 7.235114 8.258218 9.529960 9.937604 9.111289 37 H 8.323985 9.154058 10.513216 11.133264 10.468570 38 H 10.034902 10.648815 12.031258 12.830897 12.334188 39 H 8.109401 8.183231 9.480686 10.594515 10.544409 40 H 5.853438 6.107299 7.455444 8.452905 8.277084 41 H 2.141460 1.078118 2.141907 3.396442 3.861569 42 H 3.896472 3.396152 2.140282 1.079621 2.158442 43 H 3.400768 3.862819 3.371302 2.159251 1.079847 44 H 2.896224 4.194353 5.172786 5.233381 4.260427 45 H 3.444038 4.433404 5.669218 6.124987 5.452131 46 H 3.359995 3.612930 4.718041 5.485940 5.324520 47 H 3.996492 4.612437 5.523994 5.913586 5.448409 48 H 2.664217 3.039694 3.796354 4.215533 3.950404 31 32 33 34 35 31 C 0.000000 32 H 5.733619 0.000000 33 H 2.922912 4.152120 0.000000 34 H 4.416676 5.373862 5.236140 0.000000 35 H 2.802295 7.008398 4.401467 3.493619 0.000000 36 H 7.761618 9.337694 8.024407 5.258253 5.199087 37 H 9.094285 9.389470 9.049222 5.699736 6.827062 38 H 10.982683 10.326425 10.833335 7.060524 8.936089 39 H 9.384654 8.349619 9.759244 4.970034 8.039351 40 H 7.073607 7.171876 7.730759 2.701247 5.585690 41 H 3.358151 5.069656 4.986014 3.153168 4.414152 42 H 3.376682 6.966626 5.203304 6.903958 5.945635 43 H 2.129215 6.956158 3.776821 6.532770 4.528225 44 H 2.969375 5.152373 2.546172 3.532478 2.452474 45 H 4.131318 4.677406 3.709014 2.391581 3.254579 46 H 4.352968 7.437640 6.384476 2.558610 3.053945 47 H 4.501067 8.581910 6.690633 3.844803 2.509813 48 H 3.199774 7.601636 5.768360 3.657265 2.478303 36 37 38 39 40 36 H 0.000000 37 H 2.266497 0.000000 38 H 4.687856 2.450182 0.000000 39 H 6.302274 4.943057 4.290439 0.000000 40 H 4.766386 4.285163 4.942097 2.466784 0.000000 41 H 8.178984 8.846129 10.141824 7.359651 5.433469 42 H 10.992777 12.211349 13.901688 11.576795 9.474455 43 H 9.606759 11.093488 13.060353 11.493241 9.188468 44 H 5.523658 6.714057 8.683000 7.990139 5.784204 45 H 4.824610 5.494377 7.202003 6.325459 4.279497 46 H 5.801842 6.805571 8.361097 6.284780 3.967064 47 H 5.430353 6.940076 8.820061 7.493939 5.126121 48 H 6.718600 8.073995 9.858475 7.989446 5.623215 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517984 0.000000 44 H 4.653849 6.242853 4.712673 0.000000 45 H 4.477390 7.181881 6.118686 1.767530 0.000000 46 H 3.373963 6.437812 6.188000 4.650869 4.329022 47 H 4.722738 6.817256 6.074882 4.768536 4.904838 48 H 3.317545 5.104864 4.705934 4.427631 4.775488 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768575 1.767192 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390032 0.0703933 0.0657195 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4043295099 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3644843639 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000051 -0.000020 0.000016 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1012. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1365 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1012. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2294 246. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000287 0.000004964 0.000001666 2 9 0.000002337 0.000003599 0.000001327 3 9 -0.000001350 -0.000001541 -0.000001068 4 8 -0.000001709 -0.000001161 -0.000000837 5 7 0.000004691 -0.000000829 -0.000001104 6 7 0.000003060 -0.000002021 0.000001169 7 7 0.000006254 -0.000001235 0.000000705 8 7 -0.000001149 0.000001812 0.000000624 9 7 -0.000003692 -0.000006295 -0.000002530 10 6 0.000004889 -0.000005235 -0.000001929 11 6 0.000004714 -0.000000159 0.000001936 12 6 0.000002093 -0.000000575 0.000000822 13 6 0.000001015 0.000000890 0.000000150 14 6 -0.000001428 0.000001655 0.000000692 15 6 -0.000002514 0.000003072 0.000000414 16 6 0.000000166 0.000001749 0.000000116 17 6 -0.000000622 0.000002308 0.000000809 18 6 -0.000000999 0.000001123 0.000000070 19 6 -0.000001873 -0.000005182 -0.000002522 20 6 -0.000001279 -0.000000546 -0.000000318 21 6 -0.000001021 -0.000000339 -0.000000673 22 6 -0.000000922 -0.000002091 -0.000000965 23 6 -0.000003223 -0.000003232 -0.000001555 24 6 -0.000002650 -0.000003818 -0.000001374 25 6 -0.000002982 -0.000001743 -0.000000917 26 6 0.000000279 0.000000840 0.000000490 27 6 -0.000000755 -0.000000170 -0.000000637 28 6 -0.000001215 -0.000000252 0.000000878 29 6 0.000000214 0.000001362 0.000000289 30 6 0.000001551 0.000002435 0.000000638 31 6 0.000001382 0.000002164 0.000001687 32 1 0.000005066 -0.000004969 -0.000000854 33 1 0.000005152 0.000000362 0.000001002 34 1 -0.000001073 -0.000000668 -0.000000479 35 1 0.000000079 0.000004078 0.000001330 36 1 -0.000000176 0.000003459 0.000001102 37 1 -0.000000235 0.000000898 0.000000226 38 1 -0.000000966 -0.000001861 -0.000000879 39 1 -0.000003794 -0.000004778 -0.000002225 40 1 -0.000002875 -0.000002070 -0.000001247 41 1 -0.000001471 -0.000001575 -0.000000951 42 1 0.000000178 0.000001364 0.000000560 43 1 0.000002186 0.000003645 0.000001596 44 1 0.000003325 0.000001903 0.000001065 45 1 0.000002215 0.000000234 0.000000641 46 1 -0.000003958 0.000001477 -0.000000165 47 1 -0.000003986 0.000003918 0.000000681 48 1 -0.000003218 0.000003033 0.000000545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006295 RMS 0.000002279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001088 RMS 0.000000243 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= -2.13D-10 DEPred=-2.04D-10 R= 1.04D+00 Trust test= 1.04D+00 RLast= 2.10D-04 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00201 0.00271 0.00322 0.00469 0.00725 Eigenvalues --- 0.00957 0.01115 0.01321 0.01680 0.01753 Eigenvalues --- 0.01835 0.01860 0.01905 0.02112 0.02122 Eigenvalues --- 0.02182 0.02191 0.02218 0.02229 0.02231 Eigenvalues --- 0.02240 0.02251 0.02258 0.02262 0.02270 Eigenvalues --- 0.02282 0.02298 0.02307 0.02316 0.02320 Eigenvalues --- 0.02480 0.02583 0.02591 0.03528 0.03899 Eigenvalues --- 0.04638 0.04989 0.05294 0.05487 0.05597 Eigenvalues --- 0.05700 0.05937 0.06075 0.06430 0.06788 Eigenvalues --- 0.07386 0.08227 0.08817 0.09686 0.12770 Eigenvalues --- 0.15407 0.15724 0.15796 0.15910 0.15984 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16015 Eigenvalues --- 0.16026 0.16044 0.16100 0.16431 0.17026 Eigenvalues --- 0.19017 0.19520 0.21110 0.22037 0.22403 Eigenvalues --- 0.22822 0.23081 0.23194 0.23708 0.23875 Eigenvalues --- 0.24175 0.24590 0.24664 0.24989 0.24998 Eigenvalues --- 0.25057 0.25365 0.25667 0.25901 0.26805 Eigenvalues --- 0.29378 0.29828 0.30813 0.31036 0.31569 Eigenvalues --- 0.33267 0.34071 0.34693 0.34968 0.35022 Eigenvalues --- 0.35066 0.35148 0.35326 0.35839 0.35946 Eigenvalues --- 0.35953 0.35995 0.36023 0.36033 0.36156 Eigenvalues --- 0.36369 0.36411 0.36493 0.36763 0.38060 Eigenvalues --- 0.39075 0.40241 0.41380 0.42173 0.42899 Eigenvalues --- 0.43143 0.43730 0.46087 0.46108 0.46852 Eigenvalues --- 0.47212 0.47333 0.47599 0.47860 0.48259 Eigenvalues --- 0.48837 0.49280 0.50044 0.52416 0.52716 Eigenvalues --- 0.53280 0.53566 0.54722 0.56279 0.60167 Eigenvalues --- 0.64226 0.66834 1.28806 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-8.15359063D-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= 2.01281410D-03 Quartic linear search produced a step of -0.07242. Iteration 1 RMS(Cart)= 0.00003042 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 -0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 -0.00000 0.00000 0.00000 2.56298 R4 2.53867 0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65389 -0.00000 0.00000 -0.00001 -0.00001 2.65388 R6 1.83695 -0.00000 -0.00000 0.00000 0.00000 1.83695 R7 2.54841 -0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.53797 -0.00000 -0.00000 0.00000 0.00000 2.53797 R9 2.72467 0.00000 0.00000 -0.00000 0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 -0.00000 0.00000 0.00000 2.56254 R12 2.49072 0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 0.00000 -0.00000 0.00000 0.00000 2.45905 R14 2.60084 0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 -0.00000 -0.00000 0.00000 0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 0.00000 -0.00000 0.00000 0.00000 2.03574 R18 2.92488 0.00000 -0.00000 0.00000 0.00000 2.92489 R19 2.05306 -0.00000 0.00000 -0.00000 -0.00000 2.05306 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 -0.00000 -0.00000 0.00000 0.00000 2.94879 R22 2.86647 -0.00000 -0.00000 0.00000 0.00000 2.86647 R23 2.88948 -0.00000 -0.00000 0.00000 0.00000 2.88948 R24 2.83372 -0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 0.00000 -0.00000 0.00000 0.00000 2.77055 R32 2.69709 0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 -0.00000 -0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 0.00000 -0.00000 0.00000 0.00000 2.60992 R36 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 -0.00000 -0.00000 0.00000 0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 0.00000 -0.00000 0.00000 0.00000 2.61231 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 -0.00000 -0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 0.00000 -0.00000 0.00000 0.00000 2.03735 R47 2.61198 0.00000 -0.00000 0.00000 0.00000 2.61198 R48 2.62281 -0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 -0.00000 -0.00000 0.00000 0.00000 2.04019 R50 2.60844 0.00000 -0.00000 0.00000 0.00000 2.60844 R51 2.04062 0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56189 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85596 -0.00000 -0.00000 0.00000 0.00000 1.85596 A3 1.91577 0.00000 -0.00000 0.00000 0.00000 1.91577 A4 2.12652 0.00000 -0.00000 0.00000 0.00000 2.12652 A5 2.23828 -0.00000 0.00000 -0.00000 -0.00000 2.23828 A6 1.78433 -0.00000 -0.00000 0.00000 0.00000 1.78433 A7 1.78512 -0.00000 -0.00000 -0.00000 -0.00000 1.78512 A8 1.95843 -0.00000 0.00000 -0.00000 -0.00000 1.95843 A9 2.01205 0.00000 0.00000 -0.00000 -0.00000 2.01205 A10 2.12103 0.00000 0.00000 -0.00000 -0.00000 2.12103 A11 2.15007 -0.00000 -0.00000 0.00000 0.00000 2.15007 A12 1.92748 0.00000 0.00000 -0.00000 -0.00000 1.92748 A13 2.13866 -0.00000 0.00000 -0.00000 -0.00000 2.13865 A14 2.21698 0.00000 -0.00000 0.00000 0.00000 2.21698 A15 1.97194 0.00000 -0.00000 0.00000 0.00000 1.97194 A16 1.87899 -0.00000 -0.00000 -0.00000 -0.00000 1.87899 A17 1.88470 -0.00000 -0.00000 0.00000 0.00000 1.88470 A18 1.93175 -0.00000 0.00000 -0.00000 -0.00000 1.93174 A19 1.89592 0.00000 -0.00000 0.00000 0.00000 1.89592 A20 1.89888 -0.00000 0.00000 -0.00000 -0.00000 1.89888 A21 1.91451 0.00000 -0.00000 0.00000 0.00000 1.91451 A22 1.92787 -0.00000 -0.00000 0.00000 0.00000 1.92787 A23 1.86674 -0.00000 -0.00000 0.00000 0.00000 1.86674 A24 1.90100 -0.00000 -0.00000 -0.00000 -0.00000 1.90099 A25 1.93941 0.00000 0.00000 -0.00000 -0.00000 1.93940 A26 1.91437 0.00000 0.00000 -0.00000 -0.00000 1.91437 A27 1.94144 0.00000 -0.00000 0.00000 0.00000 1.94144 A28 1.91691 -0.00000 -0.00000 -0.00000 -0.00000 1.91691 A29 1.87947 -0.00000 0.00000 -0.00000 -0.00000 1.87947 A30 1.91619 0.00000 -0.00000 0.00000 0.00000 1.91619 A31 1.91199 -0.00000 0.00000 -0.00000 -0.00000 1.91199 A32 1.89700 -0.00000 0.00000 -0.00000 -0.00000 1.89700 A33 1.91786 0.00000 -0.00000 0.00000 0.00000 1.91786 A34 1.92685 0.00000 -0.00000 0.00000 0.00000 1.92685 A35 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A36 1.89886 -0.00000 -0.00000 0.00000 0.00000 1.89886 A37 1.89673 0.00000 -0.00000 0.00000 0.00000 1.89673 A38 1.89439 -0.00000 0.00000 -0.00000 -0.00000 1.89439 A39 1.98566 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-3.13898 D28 0.01043 -0.00000 -0.00000 0.00000 0.00000 0.01043 D29 -3.13912 -0.00000 -0.00000 -0.00000 -0.00000 -3.13913 D30 1.24517 0.00000 0.00000 0.00003 0.00003 1.24520 D31 -2.92606 -0.00000 -0.00000 0.00003 0.00003 -2.92603 D32 -0.81528 0.00000 0.00000 0.00003 0.00003 -0.81525 D33 -2.92936 0.00000 0.00000 0.00002 0.00002 -2.92934 D34 -0.81741 -0.00000 -0.00000 0.00003 0.00003 -0.81739 D35 1.29337 0.00000 0.00000 0.00002 0.00002 1.29340 D36 -0.84566 0.00000 0.00000 0.00002 0.00002 -0.84564 D37 1.26629 -0.00000 0.00000 0.00002 0.00002 1.26631 D38 -2.90611 0.00000 0.00000 0.00002 0.00002 -2.90609 D39 -0.97786 -0.00000 0.00000 -0.00001 -0.00001 -0.97787 D40 1.14714 0.00000 0.00000 -0.00000 -0.00000 1.14714 D41 -3.07307 0.00000 0.00000 -0.00001 -0.00001 -3.07308 D42 -3.08161 0.00000 0.00000 -0.00001 -0.00001 -3.08162 D43 -0.95661 0.00000 0.00000 -0.00001 -0.00001 -0.95661 D44 1.10637 0.00000 0.00000 -0.00001 -0.00001 1.10636 D45 1.07553 -0.00000 0.00000 -0.00001 -0.00001 1.07552 D46 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-3.13958 D82 -0.00489 0.00000 0.00000 0.00000 0.00000 -0.00489 D83 0.00285 0.00000 0.00000 0.00000 0.00000 0.00285 D84 3.13754 -0.00000 0.00000 -0.00000 -0.00000 3.13754 D85 0.00464 -0.00000 0.00000 -0.00000 -0.00000 0.00464 D86 3.13879 -0.00000 -0.00000 -0.00000 -0.00000 3.13879 D87 -3.12283 -0.00000 0.00000 0.00000 0.00000 -3.12283 D88 0.01132 0.00000 0.00000 0.00000 0.00000 0.01132 D89 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D90 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D91 0.00420 0.00000 0.00000 -0.00000 -0.00000 0.00420 D92 -3.13501 0.00000 0.00000 0.00000 0.00000 -3.13501 D93 -3.14113 0.00000 -0.00000 0.00000 0.00000 -3.14113 D94 0.00294 0.00000 -0.00000 0.00000 0.00000 0.00294 D95 -0.00192 0.00000 -0.00000 0.00000 0.00000 -0.00192 D96 -3.14104 0.00000 -0.00000 0.00000 0.00000 -3.14104 D97 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D98 -3.13377 0.00000 -0.00000 0.00000 0.00000 -3.13377 D99 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D100 0.00534 0.00000 -0.00000 0.00000 0.00000 0.00534 D101 3.13375 0.00000 -0.00000 0.00000 0.00000 3.13375 D102 -0.01043 0.00000 -0.00000 0.00000 0.00000 -0.01043 D103 -0.00195 0.00000 -0.00000 0.00000 0.00000 -0.00195 D104 3.13706 0.00000 -0.00000 0.00000 0.00000 3.13706 D105 0.02911 -0.00000 0.00000 -0.00000 -0.00000 0.02911 D106 -3.13400 0.00000 -0.00000 0.00000 0.00000 -3.13400 D107 -3.11849 -0.00000 0.00000 -0.00000 -0.00000 -3.11850 D108 0.00158 0.00000 -0.00000 0.00000 0.00000 0.00158 D109 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D110 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D111 0.00276 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D112 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D113 -3.13831 0.00000 -0.00000 0.00000 0.00000 -3.13831 D114 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 D115 0.00455 0.00000 -0.00000 0.00000 0.00000 0.00455 D116 3.14117 0.00000 -0.00000 0.00000 0.00000 3.14117 D117 -0.00481 0.00000 0.00000 -0.00000 0.00000 -0.00481 D118 3.13356 0.00000 0.00000 -0.00000 -0.00000 3.13356 D119 -3.14136 0.00000 -0.00000 0.00000 0.00000 -3.14136 D120 -0.00300 0.00000 -0.00000 0.00000 0.00000 -0.00299 D121 3.12212 0.00000 -0.00000 0.00000 0.00000 3.12213 D122 0.00186 -0.00000 0.00000 -0.00000 -0.00000 0.00186 D123 -0.01631 0.00000 -0.00000 0.00000 0.00000 -0.01631 D124 -3.13658 -0.00000 0.00000 -0.00000 -0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.121895D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901814 8.101542 6.704235 2 9 0 -1.704647 11.027340 3.033203 3 9 0 2.317952 9.179414 -0.077743 4 8 0 1.178737 8.316958 4.486488 5 7 0 1.080366 11.284899 4.982754 6 7 0 2.362935 11.070364 5.339961 7 7 0 2.165360 13.019828 4.214687 8 7 0 -0.479053 7.325825 6.511562 9 7 0 3.573583 4.012671 12.031438 10 6 0 2.969464 12.137872 4.858430 11 6 0 0.983820 12.443675 4.310696 12 6 0 0.046592 10.313088 5.239226 13 6 0 0.063796 9.133645 4.237101 14 6 0 -1.256560 8.316980 4.394177 15 6 0 -1.258363 7.086944 3.485884 16 6 0 -1.425890 7.893497 5.822678 17 6 0 -2.170058 7.374710 8.070953 18 6 0 -0.876420 7.028232 7.795208 19 6 0 2.818869 4.523910 11.315249 20 6 0 0.069658 6.386334 8.713027 21 6 0 -0.205960 6.278610 10.080092 22 6 0 0.689068 5.667144 10.935954 23 6 0 1.889058 5.153164 10.434059 24 6 0 2.177833 5.258699 9.070958 25 6 0 1.273008 5.869887 8.223195 26 6 0 0.190199 9.631060 2.809693 27 6 0 1.219929 9.176782 1.992244 28 6 0 1.314278 9.633854 0.690931 29 6 0 0.417213 10.536686 0.151811 30 6 0 -0.612063 11.000238 0.959319 31 6 0 -0.703520 10.541377 2.257929 32 1 0 4.029006 12.288028 4.983003 33 1 0 0.047263 12.817183 3.931418 34 1 0 1.001546 7.861398 5.326723 35 1 0 -2.084779 8.971391 4.123434 36 1 0 -2.727123 7.231360 8.980404 37 1 0 -1.121276 6.686838 10.484333 38 1 0 0.469801 5.590343 11.990845 39 1 0 3.104823 4.860841 8.684434 40 1 0 1.489975 5.946525 7.168325 41 1 0 1.939342 8.473096 2.379036 42 1 0 0.526720 10.868935 -0.869561 43 1 0 -1.338851 11.711757 0.596567 44 1 0 -0.907971 10.830826 5.206093 45 1 0 0.197071 9.919403 6.241632 46 1 0 -0.405961 6.452309 3.720479 47 1 0 -2.172281 6.512810 3.626512 48 1 0 -1.194031 7.384737 2.440875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844582 0.000000 3 F 8.625717 5.410557 0.000000 4 O 4.649269 4.215698 4.782661 0.000000 5 N 5.380987 3.409308 5.619013 3.010752 0.000000 6 N 6.196187 4.676346 5.738400 3.116405 1.348558 7 N 7.487566 4.510307 5.761685 4.812929 2.185662 8 N 2.551202 5.225158 7.394455 2.798488 4.521427 9 N 9.328920 12.571139 13.225132 9.010463 10.430023 10 C 7.360086 5.139266 5.791610 4.236086 2.076466 11 C 6.299309 3.296339 5.629716 4.135056 1.343035 12 C 3.966143 2.905776 5.891897 2.415140 1.441833 13 C 3.993348 2.857069 4.868387 1.404373 2.493452 14 C 2.844230 3.065792 5.789559 2.437045 3.823112 15 C 3.753415 3.991342 5.465153 2.907507 5.033199 16 C 1.731698 4.204741 7.105273 2.957837 4.299814 17 C 1.712213 6.239971 9.476310 4.995062 5.949101 18 C 2.538590 6.273398 8.764414 4.102696 5.464259 19 C 8.172339 11.460763 12.317666 7.981806 9.425172 20 C 3.975781 7.546357 9.493880 4.777133 6.239584 21 C 4.689044 8.628740 10.861234 6.112336 7.259506 22 C 6.060378 9.844544 11.674366 6.989771 8.194686 23 C 6.749591 10.109072 11.264662 6.774050 8.244324 24 C 6.283785 9.208982 9.954414 5.600759 7.364301 25 C 4.971586 7.899479 8.997247 4.467665 6.313472 26 C 5.202636 2.364318 3.615052 2.348555 2.872242 27 C 6.351989 3.614043 2.343183 2.638608 3.661528 28 C 7.502215 4.067180 1.343405 4.019806 4.604389 29 C 7.738225 3.611849 2.346847 4.929151 4.933315 30 C 6.830041 2.344242 3.602205 4.779945 4.374171 31 C 5.527651 1.356269 4.054578 3.668433 3.340620 32 H 8.278017 6.185938 6.180803 4.913243 3.114602 33 H 6.214727 2.660736 5.870500 4.673367 2.126148 34 H 4.146255 4.754672 5.716497 0.972073 3.441639 35 H 2.843364 2.357971 6.089105 3.348227 4.013588 36 H 2.443089 7.129104 10.549774 6.052235 6.849041 37 H 4.411445 8.642894 11.384142 6.627330 7.500451 38 H 6.754418 10.701800 12.725876 8.015759 9.050641 39 H 7.106548 9.648478 9.800254 5.768648 7.685661 40 H 4.913990 7.288315 7.977632 3.592781 5.782970 41 H 6.502476 4.497862 2.584181 2.245942 3.927267 42 H 8.762174 4.498406 2.586498 5.968666 5.893143 43 H 7.264992 2.557231 4.498851 5.744075 5.027271 44 H 3.697138 2.322663 6.407235 3.345402 2.051718 45 H 3.622390 3.890768 6.706730 2.571386 2.056590 46 H 4.225169 4.805189 5.411404 2.564167 5.211183 47 H 3.539586 4.577301 6.402693 3.901773 5.932280 48 H 4.648287 3.725606 4.679565 3.268578 5.181245 6 7 8 9 10 6 N 0.000000 7 N 2.259577 0.000000 8 N 4.844699 6.685074 0.000000 9 N 9.800641 12.008895 7.607226 0.000000 10 C 1.318834 1.356037 6.146617 10.855224 0.000000 11 C 2.201665 1.318031 5.759878 11.721713 2.082381 12 C 2.439070 3.586823 3.289207 9.913076 3.466702 13 C 3.202065 4.418087 2.955684 9.964671 4.225439 14 C 4.645037 5.818808 2.463782 10.009251 5.716119 15 C 5.693771 6.888551 3.133547 10.287145 6.728319 16 C 4.967967 6.462351 1.301274 8.865904 6.185760 17 C 6.454781 8.095307 2.300780 7.744557 7.708612 18 C 5.732407 7.613920 1.376303 6.844105 7.037323 19 C 8.875134 11.091694 6.465480 1.159261 9.984268 20 C 6.211025 8.284339 2.455642 5.378068 7.506463 21 C 7.213111 9.245007 3.729028 4.819458 8.466406 22 C 7.956868 10.070593 4.867338 3.501114 9.165524 23 C 7.822253 10.032015 5.070936 2.586498 9.002281 24 C 6.908693 9.155252 4.228777 3.502164 8.105251 25 C 6.045324 8.245368 2.849414 4.821267 7.313498 26 C 3.632442 4.166415 4.412011 11.316102 4.266819 27 C 4.012397 4.538953 5.170766 11.532266 4.477047 28 C 4.977622 4.960445 6.513277 12.857265 5.135931 29 C 5.566646 5.072373 7.180484 13.915854 5.588385 30 C 5.295805 4.731832 6.659309 13.745456 5.415220 31 C 4.379715 4.266391 5.336998 12.507561 4.775167 32 H 2.094258 2.144532 6.876230 10.879769 1.077355 33 H 3.224549 2.146542 6.090087 12.472558 3.140076 34 H 3.485830 5.403747 1.970496 8.147471 4.730774 35 H 5.066339 5.870421 3.315026 10.915242 6.009342 36 H 7.341626 8.952922 3.340348 7.705042 8.574126 37 H 7.603919 9.498274 4.074760 5.620179 8.837348 38 H 8.823199 10.887644 5.825356 3.481977 9.999490 39 H 7.091831 9.350417 4.862272 3.484475 8.222640 40 H 5.509873 7.694917 2.492164 5.633035 6.771801 41 H 3.961352 4.908510 4.923681 10.758020 4.543031 42 H 6.478459 5.758564 8.249011 14.924058 6.355083 43 H 6.050983 5.203973 7.413691 14.634351 6.075083 44 H 3.282396 3.901279 3.764738 10.637523 4.106549 45 H 2.613176 4.194676 2.693817 8.933765 3.810645 46 H 5.622805 7.070236 2.925494 9.532085 6.709251 47 H 6.653976 7.842345 3.442606 10.483723 7.719877 48 H 5.885623 6.796041 4.133420 11.228530 6.765468 11 12 13 14 15 11 C 0.000000 12 C 2.505985 0.000000 13 C 3.436300 1.547784 0.000000 14 C 4.696369 2.529181 1.560434 0.000000 15 C 5.865344 3.896809 2.549787 1.529048 0.000000 16 C 5.366275 2.891892 2.504233 1.499541 2.477740 17 C 7.055557 4.643951 4.773089 3.903977 4.683680 18 C 6.702935 4.263247 4.239917 3.656828 4.326616 19 C 10.730976 8.838448 8.884833 8.882440 9.191948 20 C 7.543712 5.242826 5.251825 4.913117 5.438522 21 C 8.526989 6.306726 6.508805 6.130933 6.726406 22 C 9.481682 7.379044 7.568502 7.321335 7.830189 23 C 9.563816 7.550218 7.588023 7.508982 7.869110 24 C 8.701128 6.691129 6.546032 6.558995 6.807567 25 C 7.655454 5.490921 5.291811 5.200804 5.507375 26 C 3.285368 2.527531 1.516869 2.516050 3.004678 27 C 4.012924 3.634667 2.525449 3.555494 3.569358 28 C 4.594234 4.770259 3.793314 4.696530 4.573510 29 C 4.610203 5.105795 4.333938 5.072108 5.081763 30 C 3.982722 4.384473 3.832076 4.406075 4.702670 31 C 3.267982 3.082680 2.547077 3.133265 3.707941 32 H 3.122399 4.452601 5.121463 6.637254 7.566300 33 H 1.077265 2.825040 3.696237 4.708070 5.893963 34 H 4.693600 2.632561 1.919704 2.485204 3.015900 35 H 4.637685 2.754612 2.157689 1.089726 2.154199 36 H 7.921206 5.584529 5.822958 4.937065 5.689276 37 H 8.699793 6.482651 6.813162 6.306003 7.011217 38 H 10.306166 8.250321 8.534658 8.253741 8.806857 39 H 9.007086 7.137873 6.876298 7.026583 7.142678 40 H 7.115841 4.987149 4.558925 4.567101 4.734373 41 H 4.517724 3.892141 2.721471 3.781396 3.656753 42 H 5.433582 6.152785 5.413273 6.115513 6.038201 43 H 4.441313 5.042818 4.676277 5.094421 5.453763 44 H 2.642326 1.086435 2.182590 2.664609 4.135039 45 H 3.274055 1.087406 2.157156 2.844977 4.211325 46 H 6.178698 4.173369 2.770764 2.157403 1.088295 47 H 6.753092 4.686829 3.498806 2.163998 1.088418 48 H 5.816539 4.236173 2.804860 2.165266 1.088514 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598629 5.684846 0.000000 20 C 3.586408 2.530904 1.466113 4.218808 0.000000 21 C 4.713987 3.015917 2.496426 3.708661 1.398727 22 C 5.964503 4.393019 3.763987 2.446814 2.417087 23 C 6.305802 5.195764 4.257615 1.427237 2.791572 24 C 5.520897 4.937779 3.753298 2.446975 2.417452 25 C 4.140233 3.760635 2.478906 3.709735 1.398107 26 C 3.835224 6.192155 5.724312 10.263400 6.737368 27 C 4.829017 7.189589 6.533402 10.541549 7.367405 28 C 6.072247 8.468120 7.877765 11.884925 8.743540 29 C 6.522438 8.910941 8.509069 12.905184 9.520538 30 C 5.828071 8.133090 7.910506 12.686978 9.048361 31 C 4.498946 6.780100 6.559995 11.430318 7.715599 32 H 7.054987 8.491438 7.722509 10.091744 8.026176 33 H 5.476287 7.188378 7.020970 11.444699 8.013745 34 H 2.477791 4.222173 3.211595 7.092527 3.809369 35 H 2.117409 4.259058 4.326422 9.774869 5.691089 36 H 3.478918 1.076091 2.207046 6.598470 2.933862 37 H 4.824920 2.719837 2.721745 4.570932 2.155494 38 H 6.851602 5.051572 4.634998 2.666801 3.396735 39 H 6.157436 5.875395 4.619372 2.667673 3.397083 40 H 3.755495 4.031166 2.676360 4.581132 2.144024 41 H 4.849679 7.105740 6.273043 9.809462 6.926019 42 H 7.579708 9.970708 9.581129 13.927774 10.589080 43 H 6.472937 8.681436 8.600563 13.558832 9.809228 44 H 3.045705 4.663156 4.600460 9.538779 5.745246 45 H 2.629415 3.927490 3.453237 7.856637 4.313537 46 H 2.745272 4.784296 4.142033 8.473416 5.015586 47 H 2.699360 4.527244 4.395788 9.379978 5.560120 48 H 3.427709 5.714063 5.375580 10.150971 6.475617 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782272 2.421045 1.397345 0.000000 25 C 2.408831 2.782292 2.404397 1.382375 0.000000 26 C 8.015895 9.055254 9.003812 7.891240 6.680188 27 C 8.708953 9.622335 9.375579 8.147217 7.054299 28 C 10.085888 11.003916 10.739436 9.492763 8.420460 29 C 10.820828 11.835712 11.699284 10.512283 9.362619 30 C 10.278482 11.387189 11.411160 10.322183 9.090539 31 C 8.922163 10.050152 10.129333 9.089897 7.830318 32 H 8.945857 9.509412 9.230366 8.339645 7.699799 33 H 8.979046 10.029880 10.218304 9.385354 8.257526 34 H 5.153427 6.031242 5.848683 4.709245 3.525530 35 H 6.801678 8.063666 8.378200 7.512119 6.140204 36 H 2.910896 4.235718 5.266986 5.287550 4.292787 37 H 1.080678 2.126284 3.378875 3.862814 3.393044 38 H 2.140407 1.080172 2.151511 3.398986 3.862444 39 H 3.862539 3.399314 2.150517 1.080279 2.141603 40 H 3.385981 3.861934 3.384332 2.136882 1.079676 41 H 8.290016 9.091612 8.712512 7.427721 6.432332 42 H 11.895496 12.901751 12.739617 11.533206 10.403156 43 H 10.988166 12.147129 12.256051 11.217144 9.955637 44 H 6.706069 7.876894 8.209193 7.450367 6.202459 45 H 5.305807 6.352985 6.569345 5.800918 4.634955 46 H 6.365128 7.340208 7.212977 6.060389 4.840724 47 H 6.750554 7.894962 8.042749 7.080839 5.780386 48 H 7.781867 8.869192 8.853042 7.736117 6.466551 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398481 1.382472 0.000000 29 C 2.817096 2.425053 1.382202 0.000000 30 C 2.437654 2.783544 2.376936 1.387933 0.000000 31 C 1.389911 2.373260 2.711197 2.385749 1.380328 32 H 5.149679 5.149311 5.730293 6.281135 6.275982 33 H 3.380840 4.288130 4.715895 4.429781 3.545331 34 H 3.182047 3.591194 4.972923 5.854769 5.615181 35 H 2.708616 3.937671 4.875912 4.948120 4.036921 36 H 7.235123 8.258225 9.529967 9.937610 9.111297 37 H 8.323972 9.154051 10.513208 11.133252 10.468554 38 H 10.034895 10.648816 12.031258 12.830892 12.334179 39 H 8.109415 8.183251 9.480706 10.594532 10.544422 40 H 5.853451 6.107316 7.455461 8.452921 8.277097 41 H 2.141460 1.078118 2.141906 3.396441 3.861568 42 H 3.896472 3.396152 2.140283 1.079622 2.158441 43 H 3.400768 3.862818 3.371302 2.159250 1.079847 44 H 2.896230 4.194359 5.172796 5.233392 4.260440 45 H 3.444038 4.433399 5.669212 6.124984 5.452131 46 H 3.359970 3.612904 4.718010 5.485904 5.324485 47 H 3.996498 4.612448 5.524006 5.913595 5.448414 48 H 2.664224 3.039721 3.796373 4.215531 3.950386 31 32 33 34 35 31 C 0.000000 32 H 5.733552 0.000000 33 H 2.922933 4.152122 0.000000 34 H 4.416676 5.373891 5.236156 0.000000 35 H 2.802291 7.008374 4.401430 3.493622 0.000000 36 H 7.761627 9.337793 8.024394 5.258261 5.199084 37 H 9.094268 9.389535 9.049161 5.699730 6.827047 38 H 10.982671 10.326508 10.833288 7.060522 8.936080 39 H 9.384664 8.349719 9.759263 4.970045 8.039360 40 H 7.073618 7.171957 7.730778 2.701260 5.585701 41 H 3.358150 5.069620 4.986076 3.153172 4.414156 42 H 3.376682 6.966516 5.203360 6.903960 5.945636 43 H 2.129216 6.956062 3.776839 6.532771 4.528223 44 H 2.969386 5.152373 2.546150 3.532465 2.452453 45 H 4.131320 4.677419 3.708998 2.391573 3.254587 46 H 4.352938 7.437641 6.384476 2.558638 3.053944 47 H 4.501070 8.581910 6.690625 3.844813 2.509823 48 H 3.199757 7.601631 5.768362 3.657306 2.478287 36 37 38 39 40 36 H 0.000000 37 H 2.266507 0.000000 38 H 4.687859 2.450185 0.000000 39 H 6.302266 4.943057 4.290439 0.000000 40 H 4.766377 4.285162 4.942097 2.466785 0.000000 41 H 8.178989 8.846126 10.141829 7.359672 5.433487 42 H 10.992782 12.211337 13.901684 11.576815 9.474471 43 H 9.606768 11.093470 13.060341 11.493254 9.188480 44 H 5.523667 6.714012 8.682959 7.990125 5.784194 45 H 4.824661 5.494363 7.201985 6.325452 4.279500 46 H 5.801855 6.805616 8.361154 6.284841 3.967119 47 H 5.430316 6.940074 8.820069 7.493958 5.126134 48 H 6.718582 8.074007 9.858505 7.989508 5.623267 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940918 2.517982 0.000000 44 H 4.653852 6.242865 4.712688 0.000000 45 H 4.477384 7.181877 6.118689 1.767527 0.000000 46 H 3.373944 6.437775 6.187965 4.650858 4.329042 47 H 4.722750 6.817265 6.074885 4.768525 4.904851 48 H 3.317586 5.104861 4.705906 4.427617 4.775506 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768577 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390037 0.0703932 0.0657193 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4039120936 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3640669461 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000047 -0.000008 0.000005 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1520. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2788 1513. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1520. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2683 2543. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000559 0.000003640 0.000001308 2 9 0.000002566 0.000003679 0.000001625 3 9 -0.000000861 -0.000001803 -0.000001553 4 8 -0.000000415 -0.000001948 -0.000000310 5 7 0.000003460 0.000000227 0.000000047 6 7 0.000004021 -0.000003893 -0.000001311 7 7 0.000007159 -0.000002816 -0.000001311 8 7 -0.000002284 0.000001365 -0.000000112 9 7 -0.000003919 -0.000005973 -0.000002893 10 6 0.000003876 -0.000002668 0.000001183 11 6 0.000004621 -0.000001111 0.000001990 12 6 0.000001999 -0.000001005 0.000000503 13 6 -0.000000348 0.000002221 -0.000000228 14 6 -0.000000859 0.000002073 0.000000499 15 6 -0.000002763 0.000003566 0.000001048 16 6 0.000001493 0.000002375 0.000001115 17 6 -0.000000540 0.000003681 0.000001076 18 6 -0.000000849 0.000000480 0.000000175 19 6 -0.000001692 -0.000005585 -0.000002221 20 6 -0.000001509 -0.000000640 -0.000000414 21 6 -0.000000959 -0.000000408 -0.000000510 22 6 -0.000001093 -0.000002056 -0.000001364 23 6 -0.000003155 -0.000003140 -0.000001338 24 6 -0.000002984 -0.000003504 -0.000001555 25 6 -0.000002607 -0.000002061 -0.000000953 26 6 0.000000485 0.000000586 0.000000506 27 6 -0.000000302 -0.000000631 -0.000000243 28 6 -0.000002343 0.000000389 0.000001244 29 6 0.000000929 0.000001201 -0.000000197 30 6 0.000001456 0.000002360 0.000001158 31 6 0.000000857 0.000002342 0.000001224 32 1 0.000005094 -0.000004956 -0.000000960 33 1 0.000005479 0.000001015 0.000001351 34 1 -0.000001145 -0.000000638 -0.000000761 35 1 -0.000000185 0.000003846 0.000001391 36 1 0.000000007 0.000003537 0.000001323 37 1 -0.000000200 0.000000881 0.000000314 38 1 -0.000001031 -0.000001831 -0.000000766 39 1 -0.000003640 -0.000004774 -0.000002290 40 1 -0.000002771 -0.000002039 -0.000001271 41 1 -0.000001588 -0.000001374 -0.000000966 42 1 0.000000197 0.000001319 0.000000608 43 1 0.000002089 0.000003661 0.000001674 44 1 0.000003046 0.000002223 0.000000901 45 1 0.000002495 -0.000000019 0.000000486 46 1 -0.000003853 0.000001412 -0.000000162 47 1 -0.000003900 0.000003977 0.000000640 48 1 -0.000002976 0.000002816 0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007159 RMS 0.000002300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001230 RMS 0.000000249 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= -4.73D-11 DEPred=-1.12D-10 R= 4.22D-01 Trust test= 4.22D-01 RLast= 1.92D-04 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00188 0.00245 0.00326 0.00457 0.00661 Eigenvalues --- 0.00893 0.01114 0.01343 0.01679 0.01760 Eigenvalues --- 0.01835 0.01870 0.01898 0.02113 0.02122 Eigenvalues --- 0.02182 0.02191 0.02216 0.02228 0.02232 Eigenvalues --- 0.02240 0.02252 0.02258 0.02263 0.02270 Eigenvalues --- 0.02282 0.02297 0.02309 0.02314 0.02320 Eigenvalues --- 0.02519 0.02588 0.02665 0.03824 0.04491 Eigenvalues --- 0.04957 0.05102 0.05362 0.05560 0.05595 Eigenvalues --- 0.05701 0.05905 0.06241 0.06466 0.06992 Eigenvalues --- 0.07433 0.08224 0.08535 0.09615 0.12789 Eigenvalues --- 0.15210 0.15696 0.15878 0.15914 0.15989 Eigenvalues --- 0.16000 0.16001 0.16001 0.16004 0.16007 Eigenvalues --- 0.16028 0.16100 0.16107 0.16524 0.17084 Eigenvalues --- 0.19001 0.19552 0.20805 0.22030 0.22388 Eigenvalues --- 0.22788 0.23052 0.23349 0.23727 0.23899 Eigenvalues --- 0.24158 0.24357 0.24600 0.24993 0.25016 Eigenvalues --- 0.25059 0.25364 0.25733 0.26112 0.26725 Eigenvalues --- 0.29407 0.29860 0.30835 0.31177 0.32059 Eigenvalues --- 0.33240 0.34174 0.34719 0.34942 0.35020 Eigenvalues --- 0.35051 0.35168 0.35333 0.35838 0.35935 Eigenvalues --- 0.35953 0.35998 0.36024 0.36040 0.36174 Eigenvalues --- 0.36372 0.36433 0.36525 0.36781 0.38154 Eigenvalues --- 0.39100 0.40208 0.41415 0.42190 0.42920 Eigenvalues --- 0.43386 0.43775 0.46115 0.46143 0.46726 Eigenvalues --- 0.47021 0.47286 0.47595 0.47875 0.48256 Eigenvalues --- 0.48853 0.49303 0.50032 0.52472 0.52676 Eigenvalues --- 0.53301 0.53562 0.54791 0.56659 0.60161 Eigenvalues --- 0.64847 0.67120 1.29110 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-6.75595926D-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= 1.87629518D-03 Quartic linear search produced a step of -0.37317. 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 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 -0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 -0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 0.00000 0.00000 -0.00000 0.00000 2.65388 R6 1.83695 -0.00000 -0.00000 -0.00000 -0.00000 1.83695 R7 2.54840 0.00000 0.00000 -0.00000 0.00000 2.54840 R8 2.53797 -0.00000 -0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 0.00000 -0.00000 0.00000 0.00000 2.72467 R10 2.49224 0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 -0.00000 -0.00000 0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 -0.00000 -0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 -0.00000 -0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 -0.00000 -0.00000 0.00000 0.00000 2.03574 R18 2.92489 -0.00000 -0.00000 -0.00000 -0.00000 2.92489 R19 2.05306 0.00000 0.00000 0.00000 0.00000 2.05306 R20 2.05490 0.00000 -0.00000 0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 -0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 -0.00000 -0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 -0.00000 -0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 0.00000 0.00000 -0.00000 0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 -0.00000 0.00000 0.00000 2.05681 R28 2.05699 0.00000 0.00000 -0.00000 0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 0.00000 0.00000 -0.00000 0.00000 2.03352 R31 2.77055 -0.00000 -0.00000 0.00000 -0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 -0.00000 -0.00000 0.00000 0.00000 2.60992 R36 2.04219 0.00000 -0.00000 0.00000 0.00000 2.04219 R37 2.64295 -0.00000 -0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 0.00000 0.00000 -0.00000 0.00000 2.04123 R39 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 -0.00000 -0.00000 0.00000 0.00000 2.61231 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 0.00000 -0.00000 0.00000 -0.00000 2.04029 R43 2.62865 0.00000 -0.00000 0.00000 0.00000 2.62865 R44 2.62655 0.00000 0.00000 -0.00000 0.00000 2.62655 R45 2.61249 -0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 -0.00000 -0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 -0.00000 -0.00000 0.00000 -0.00000 2.61198 R48 2.62281 0.00000 0.00000 -0.00000 0.00000 2.62281 R49 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 0.00000 -0.00000 0.00000 0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 0.00000 -0.00000 0.00000 0.00000 1.56190 A2 1.85596 -0.00000 -0.00000 -0.00000 -0.00000 1.85596 A3 1.91577 -0.00000 -0.00000 0.00000 0.00000 1.91577 A4 2.12652 -0.00000 -0.00000 -0.00000 -0.00000 2.12652 A5 2.23828 0.00000 0.00000 0.00000 0.00000 2.23828 A6 1.78433 -0.00000 -0.00000 -0.00000 -0.00000 1.78433 A7 1.78512 -0.00000 0.00000 -0.00000 -0.00000 1.78512 A8 1.95843 0.00000 0.00000 0.00000 0.00000 1.95843 A9 2.01205 0.00000 0.00000 0.00000 0.00000 2.01205 A10 2.12103 0.00000 0.00000 0.00000 0.00000 2.12104 A11 2.15007 -0.00000 -0.00000 -0.00000 -0.00000 2.15007 A12 1.92748 0.00000 0.00000 0.00000 0.00000 1.92748 A13 2.13865 0.00000 0.00000 -0.00000 -0.00000 2.13865 A14 2.21698 -0.00000 -0.00000 0.00000 -0.00000 2.21698 A15 1.97194 0.00000 -0.00000 0.00000 -0.00000 1.97194 A16 1.87899 -0.00000 0.00000 -0.00000 -0.00000 1.87899 A17 1.88470 -0.00000 -0.00000 0.00000 -0.00000 1.88470 A18 1.93174 0.00000 0.00000 -0.00000 0.00000 1.93174 A19 1.89592 -0.00000 -0.00000 0.00000 0.00000 1.89592 A20 1.89888 0.00000 0.00000 0.00000 0.00000 1.89888 A21 1.91451 0.00000 -0.00000 0.00000 0.00000 1.91451 A22 1.92787 -0.00000 -0.00000 -0.00000 -0.00000 1.92787 A23 1.86674 -0.00000 -0.00000 0.00000 0.00000 1.86674 A24 1.90099 -0.00000 0.00000 -0.00000 -0.00000 1.90099 A25 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A26 1.91437 0.00000 0.00000 0.00000 0.00000 1.91437 A27 1.94144 -0.00000 -0.00000 0.00000 -0.00000 1.94144 A28 1.91691 -0.00000 0.00000 -0.00000 -0.00000 1.91691 A29 1.87947 0.00000 0.00000 -0.00000 0.00000 1.87947 A30 1.91619 0.00000 -0.00000 0.00000 0.00000 1.91619 A31 1.91199 0.00000 0.00000 0.00000 0.00000 1.91199 A32 1.89700 -0.00000 0.00000 -0.00000 -0.00000 1.89700 A33 1.91786 0.00000 -0.00000 0.00000 0.00000 1.91786 A34 1.92685 0.00000 -0.00000 -0.00000 -0.00000 1.92685 A35 1.92851 0.00000 0.00000 -0.00000 0.00000 1.92851 A36 1.89886 -0.00000 -0.00000 -0.00000 -0.00000 1.89886 A37 1.89673 -0.00000 -0.00000 0.00000 -0.00000 1.89673 A38 1.89439 -0.00000 0.00000 -0.00000 -0.00000 1.89439 A39 1.98566 -0.00000 -0.00000 -0.00000 -0.00000 1.98566 A40 2.14989 -0.00000 0.00000 -0.00000 -0.00000 2.14989 A41 2.14760 0.00000 -0.00000 0.00000 0.00000 2.14760 A42 1.92937 -0.00000 0.00000 -0.00000 0.00000 1.92937 A43 2.10588 0.00000 0.00000 -0.00000 0.00000 2.10588 A44 2.24780 -0.00000 -0.00000 0.00000 -0.00000 2.24780 A45 1.98937 -0.00000 -0.00000 0.00000 -0.00000 1.98937 A46 2.08545 -0.00000 -0.00000 0.00000 0.00000 2.08545 A47 2.20833 0.00000 0.00000 -0.00000 0.00000 2.20833 A48 2.11579 0.00000 0.00000 -0.00000 0.00000 2.11579 A49 2.09186 0.00000 -0.00000 0.00000 0.00000 2.09186 A50 2.07553 -0.00000 -0.00000 -0.00000 -0.00000 2.07553 A51 2.10838 -0.00000 0.00000 0.00000 0.00000 2.10838 A52 2.09832 0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07639 -0.00000 -0.00000 -0.00000 -0.00000 2.07639 A54 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A55 2.10031 -0.00000 -0.00000 -0.00000 -0.00000 2.10031 A56 2.09266 -0.00000 0.00000 -0.00000 -0.00000 2.09266 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09549 -0.00000 -0.00000 0.00000 -0.00000 2.09549 A59 2.09396 -0.00000 -0.00000 -0.00000 -0.00000 2.09396 A60 2.09020 0.00000 0.00000 -0.00000 0.00000 2.09020 A61 2.09272 -0.00000 -0.00000 0.00000 0.00000 2.09272 A62 2.10026 -0.00000 -0.00000 -0.00000 -0.00000 2.10026 A63 2.10810 0.00000 -0.00000 0.00000 0.00000 2.10810 A64 2.08179 0.00000 0.00000 -0.00000 0.00000 2.08179 A65 2.09327 -0.00000 -0.00000 -0.00000 -0.00000 2.09327 A66 2.10319 0.00000 0.00000 0.00000 0.00000 2.10319 A67 2.13501 -0.00000 -0.00000 -0.00000 -0.00000 2.13501 A68 2.04497 0.00000 0.00000 -0.00000 0.00000 2.04497 A69 2.08945 -0.00000 -0.00000 -0.00000 -0.00000 2.08945 A70 2.09012 0.00000 0.00000 0.00000 0.00000 2.09013 A71 2.10361 -0.00000 0.00000 -0.00000 -0.00000 2.10361 A72 2.06888 -0.00000 -0.00000 -0.00000 -0.00000 2.06888 A73 2.07449 -0.00000 -0.00000 -0.00000 -0.00000 2.07449 A74 2.13982 0.00000 0.00000 0.00000 0.00000 2.13982 A75 2.06295 -0.00000 -0.00000 -0.00000 -0.00000 2.06295 A76 2.09923 0.00000 0.00000 0.00000 0.00000 2.09924 A77 2.12099 0.00000 0.00000 -0.00000 0.00000 2.12099 A78 2.07770 0.00000 0.00000 0.00000 0.00000 2.07770 A79 2.12204 0.00000 0.00000 -0.00000 0.00000 2.12204 A80 2.08344 -0.00000 -0.00000 -0.00000 -0.00000 2.08344 A81 2.07417 0.00000 -0.00000 0.00000 0.00000 2.07417 A82 2.05734 0.00000 0.00000 -0.00000 0.00000 2.05734 A83 2.15148 -0.00000 0.00000 -0.00000 -0.00000 2.15148 A84 3.14104 -0.00000 0.00000 -0.00001 -0.00001 3.14103 A85 3.14189 0.00000 -0.00000 0.00000 0.00000 3.14189 D1 0.00036 0.00000 0.00001 -0.00000 0.00001 0.00036 D2 3.13329 0.00000 0.00000 -0.00000 -0.00000 3.13329 D3 0.00540 -0.00000 -0.00001 -0.00000 -0.00001 0.00539 D4 -3.11980 -0.00000 -0.00000 -0.00000 -0.00000 -3.11980 D5 1.23308 -0.00000 0.00001 -0.00001 -0.00001 1.23308 D6 -0.86257 0.00000 0.00001 -0.00001 -0.00000 -0.86257 D7 -2.94502 -0.00000 0.00001 -0.00001 -0.00000 -2.94503 D8 0.00639 0.00000 0.00001 -0.00000 0.00001 0.00640 D9 3.07635 0.00000 0.00000 0.00000 0.00000 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D119 -3.14136 -0.00000 -0.00000 0.00000 -0.00000 -3.14136 D120 -0.00299 -0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D121 3.12213 -0.00000 -0.00000 -0.00000 -0.00000 3.12212 D122 0.00186 -0.00000 0.00000 -0.00000 -0.00000 0.00186 D123 -0.01631 -0.00000 -0.00000 -0.00000 -0.00000 -0.01631 D124 -3.13658 0.00000 0.00000 -0.00000 -0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.742559D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901814 8.101536 6.704229 2 9 0 -1.704649 11.027344 3.033208 3 9 0 2.317939 9.179425 -0.077756 4 8 0 1.178734 8.316953 4.486476 5 7 0 1.080372 11.284889 4.982756 6 7 0 2.362941 11.070342 5.339962 7 7 0 2.165380 13.019812 4.214694 8 7 0 -0.479050 7.325827 6.511562 9 7 0 3.573580 4.012686 12.031453 10 6 0 2.969476 12.137852 4.858441 11 6 0 0.983835 12.443668 4.310704 12 6 0 0.046593 10.313082 5.239223 13 6 0 0.063794 9.133643 4.237094 14 6 0 -1.256560 8.316977 4.394174 15 6 0 -1.258362 7.086940 3.485884 16 6 0 -1.425886 7.893496 5.822675 17 6 0 -2.170057 7.374713 8.070952 18 6 0 -0.876419 7.028232 7.795208 19 6 0 2.818870 4.523922 11.315257 20 6 0 0.069658 6.386336 8.713029 21 6 0 -0.205970 6.278596 10.080090 22 6 0 0.689058 5.667134 10.935954 23 6 0 1.889059 5.153173 10.434065 24 6 0 2.177844 5.258724 9.070968 25 6 0 1.273018 5.869909 8.223203 26 6 0 0.190194 9.631061 2.809687 27 6 0 1.219921 9.176786 1.992234 28 6 0 1.314266 9.633862 0.690923 29 6 0 0.417201 10.536696 0.151807 30 6 0 -0.612072 11.000246 0.959320 31 6 0 -0.703526 10.541380 2.257929 32 1 0 4.029018 12.288001 4.983015 33 1 0 0.047280 12.817184 3.931427 34 1 0 1.001544 7.861395 5.326711 35 1 0 -2.084781 8.971386 4.123431 36 1 0 -2.727122 7.231367 8.980403 37 1 0 -1.121295 6.686809 10.484328 38 1 0 0.469783 5.590321 11.990843 39 1 0 3.104842 4.860882 8.684448 40 1 0 1.489995 5.946559 7.168335 41 1 0 1.939336 8.473098 2.379020 42 1 0 0.526704 10.868948 -0.869564 43 1 0 -1.338862 11.711766 0.596572 44 1 0 -0.907967 10.830825 5.206090 45 1 0 0.197071 9.919392 6.241628 46 1 0 -0.405969 6.452297 3.720490 47 1 0 -2.172287 6.512813 3.626501 48 1 0 -1.194015 7.384729 2.440874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844579 0.000000 3 F 8.625717 5.410557 0.000000 4 O 4.649270 4.215698 4.782662 0.000000 5 N 5.380987 3.409313 5.619016 3.010750 0.000000 6 N 6.196183 4.676350 5.738402 3.116398 1.348558 7 N 7.487569 4.510318 5.761682 4.812923 2.185662 8 N 2.551202 5.225157 7.394463 2.798491 4.521418 9 N 9.328920 12.571139 13.225157 9.010476 10.430012 10 C 7.360083 5.139275 5.791617 4.236081 2.076466 11 C 6.299313 3.296349 5.629716 4.135053 1.343035 12 C 3.966142 2.905774 5.891897 2.415140 1.441834 13 C 3.993349 2.857067 4.868387 1.404374 2.493452 14 C 2.844228 3.065795 5.789561 2.437042 3.823112 15 C 3.753410 3.991350 5.465158 2.907499 5.033198 16 C 1.731699 4.204740 7.105275 2.957835 4.299807 17 C 1.712212 6.239966 9.476314 4.995066 5.949094 18 C 2.538590 6.273396 8.764423 4.102701 5.464251 19 C 8.172339 11.460762 12.317686 7.981816 9.425159 20 C 3.975781 7.546355 9.493893 4.777141 6.239575 21 C 4.689043 8.628742 10.861250 6.112350 7.259508 22 C 6.060378 9.844546 11.674384 6.989785 8.194685 23 C 6.749592 10.109070 11.264680 6.774059 8.244312 24 C 6.283785 9.208977 9.954429 5.600763 7.364277 25 C 4.971586 7.899474 8.997259 4.467666 6.313448 26 C 5.202636 2.364317 3.615052 2.348556 2.872246 27 C 6.351989 3.614043 2.343183 2.638608 3.661530 28 C 7.502214 4.067179 1.343406 4.019806 4.604392 29 C 7.738223 3.611849 2.346847 4.929152 4.933321 30 C 6.830038 2.344242 3.602205 4.779945 4.374178 31 C 5.527648 1.356269 4.054578 3.668433 3.340627 32 H 8.278013 6.185947 6.180812 4.913237 3.114602 33 H 6.214735 2.660748 5.870496 4.673366 2.126147 34 H 4.146255 4.754668 5.716499 0.972072 3.441632 35 H 2.843361 2.357975 6.089104 3.348225 4.013593 36 H 2.443088 7.129097 10.549778 6.052238 6.849032 37 H 4.411446 8.642901 11.384159 6.627347 7.500464 38 H 6.754417 10.701803 12.725895 8.015775 9.050646 39 H 7.106548 9.648470 9.800268 5.768647 7.685627 40 H 4.913991 7.288306 7.977640 3.592773 5.782933 41 H 6.502479 4.497862 2.584180 2.245944 3.927268 42 H 8.762172 4.498407 2.586498 5.968667 5.893150 43 H 7.264988 2.557231 4.498852 5.744075 5.027278 44 H 3.697143 2.322658 6.407232 3.345403 2.051717 45 H 3.622387 3.890765 6.706731 2.571387 2.056590 46 H 4.225155 4.805203 5.411429 2.564168 5.211187 47 H 3.539585 4.577300 6.402692 3.901771 5.932279 48 H 4.648289 3.725621 4.679557 3.268557 5.181241 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844683 6.685064 0.000000 9 N 9.800623 12.008875 7.607228 0.000000 10 C 1.318834 1.356036 6.146603 10.855200 0.000000 11 C 2.201665 1.318032 5.759871 11.721698 2.082381 12 C 2.439069 3.586824 3.289201 9.913073 3.466702 13 C 3.202062 4.418085 2.955687 9.964680 4.225438 14 C 4.645032 5.818809 2.463784 10.009256 5.716118 15 C 5.693763 6.888552 3.133548 10.287150 6.728316 16 C 4.967955 6.462346 1.301273 8.865905 6.185751 17 C 6.454769 8.095300 2.300781 7.744557 7.708600 18 C 5.732394 7.613912 1.376304 6.844106 7.037309 19 C 8.875114 11.091673 6.465481 1.159261 9.984242 20 C 6.211009 8.284327 2.455642 5.378069 7.506445 21 C 7.213110 9.245008 3.729029 4.819456 8.466401 22 C 7.956863 10.070588 4.867339 3.501111 9.165515 23 C 7.822234 10.031996 5.070937 2.586498 9.002256 24 C 6.908659 9.155219 4.228777 3.502166 8.105212 25 C 6.045289 8.245337 2.849414 4.821268 7.313460 26 C 3.632444 4.166418 4.412014 11.316113 4.266826 27 C 4.012398 4.538951 5.170772 11.532284 4.477052 28 C 4.977625 4.960445 6.513282 12.857284 5.135941 29 C 5.566654 5.072380 7.180489 13.915869 5.588399 30 C 5.295814 4.731844 6.659312 13.745465 5.415236 31 C 4.379720 4.266401 5.337000 12.507568 4.775179 32 H 2.094258 2.144531 6.876213 10.879740 1.077355 33 H 3.224548 2.146542 6.090084 12.472546 3.140076 34 H 3.485817 5.403736 1.970498 8.147484 4.730763 35 H 5.066339 5.870430 3.315027 10.915245 6.009347 36 H 7.341613 8.952914 3.340348 7.705041 8.574112 37 H 7.603931 9.498288 4.074763 5.620176 8.837357 38 H 8.823202 10.887648 5.825357 3.481973 9.999489 39 H 7.091784 9.350371 4.862271 3.484479 8.222587 40 H 5.509822 7.694872 2.492162 5.633037 6.771748 41 H 3.961350 4.908503 4.923690 10.758043 4.543032 42 H 6.478467 5.758572 8.249016 14.924076 6.355100 43 H 6.050993 5.203989 7.413693 14.634357 6.075101 44 H 3.282397 3.901281 3.764737 10.637522 4.106548 45 H 2.613175 4.194676 2.693805 8.933760 3.810643 46 H 5.622801 7.070242 2.925487 9.532084 6.709254 47 H 6.653970 7.842344 3.442618 10.483742 7.719875 48 H 5.885609 6.796038 4.133418 11.228528 6.765461 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436300 1.547783 0.000000 14 C 4.696373 2.529180 1.560433 0.000000 15 C 5.865349 3.896806 2.549786 1.529047 0.000000 16 C 5.366272 2.891886 2.504233 1.499541 2.477740 17 C 7.055551 4.643946 4.773090 3.903977 4.683679 18 C 6.702929 4.263243 4.239921 3.656830 4.326615 19 C 10.730960 8.838444 8.884840 8.882443 9.191952 20 C 7.543703 5.242822 5.251830 4.913119 5.438522 21 C 8.526991 6.306731 6.508815 6.130937 6.726404 22 C 9.481680 7.379048 7.568512 7.321338 7.830188 23 C 9.563802 7.550213 7.588029 7.508985 7.869113 24 C 8.701102 6.691115 6.546033 6.558997 6.807573 25 C 7.655429 5.490906 5.291810 5.200805 5.507381 26 C 3.285373 2.527532 1.516869 2.516050 3.004681 27 C 4.012925 3.634667 2.525448 3.555495 3.569361 28 C 4.594236 4.770258 3.793313 4.696530 4.573514 29 C 4.610210 5.105796 4.333938 5.072110 5.081771 30 C 3.982733 4.384473 3.832075 4.406077 4.702678 31 C 3.267992 3.082679 2.547076 3.133266 3.707947 32 H 3.122399 4.452601 5.121462 6.637251 7.566296 33 H 1.077265 2.825042 3.696238 4.708078 5.893972 34 H 4.693593 2.632556 1.919703 2.485199 3.015891 35 H 4.637695 2.754613 2.157688 1.089726 2.154199 36 H 7.921198 5.584523 5.822959 4.937064 5.689276 37 H 8.699806 6.482665 6.813176 6.306007 7.011214 38 H 10.306170 8.250329 8.534670 8.253744 8.806854 39 H 9.007050 7.137853 6.876295 7.026584 7.142686 40 H 7.115805 4.987124 4.558918 4.567102 4.734384 41 H 4.517722 3.892143 2.721473 3.781398 3.656754 42 H 5.433589 6.152786 5.413273 6.115515 6.038209 43 H 4.441326 5.042817 4.676276 5.094423 5.453771 44 H 2.642327 1.086435 2.182590 2.664613 4.135041 45 H 3.274055 1.087406 2.157156 2.844971 4.211317 46 H 6.178708 4.173370 2.770771 2.157402 1.088295 47 H 6.753095 4.686827 3.498805 2.163998 1.088418 48 H 5.816542 4.236168 2.804851 2.165266 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598630 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713988 3.015916 2.496426 3.708662 1.398727 22 C 5.964503 4.393018 3.763987 2.446815 2.417087 23 C 6.305803 5.195764 4.257615 1.427237 2.791573 24 C 5.520896 4.937781 3.753298 2.446975 2.417452 25 C 4.140233 3.760636 2.478906 3.709735 1.398107 26 C 3.835224 6.192156 5.724316 10.263408 6.737374 27 C 4.829018 7.189592 6.533409 10.541563 7.367415 28 C 6.072248 8.468122 7.877771 11.884940 8.743549 29 C 6.522440 8.910942 8.509074 12.905196 9.520545 30 C 5.828071 8.133087 7.910508 12.686985 9.048365 31 C 4.498945 6.780098 6.559997 11.430323 7.715602 32 H 7.054976 8.491424 7.722494 10.091714 8.026156 33 H 5.476289 7.188375 7.020968 11.444687 8.013739 34 H 2.477787 4.222176 3.211601 7.092537 3.809377 35 H 2.117409 4.259056 4.326422 9.774871 5.691089 36 H 3.478919 1.076091 2.207046 6.598471 2.933862 37 H 4.824922 2.719835 2.721746 4.570932 2.155494 38 H 6.851603 5.051570 4.634998 2.666802 3.396735 39 H 6.157434 5.875397 4.619372 2.667673 3.397083 40 H 3.755493 4.031169 2.676360 4.581132 2.144024 41 H 4.849683 7.105747 6.273053 9.809480 6.926033 42 H 7.579709 9.970708 9.581134 13.927787 10.589088 43 H 6.472937 8.681432 8.600563 13.558836 9.809230 44 H 3.045705 4.663155 4.600461 9.538777 5.745246 45 H 2.629403 3.927481 3.453229 7.856631 4.313529 46 H 2.745263 4.784284 4.142023 8.473412 5.015577 47 H 2.699367 4.527253 4.395799 9.379995 5.560133 48 H 3.427709 5.714065 5.375579 10.150968 6.475614 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015905 9.055264 9.003819 7.891243 6.680189 27 C 8.708966 9.622350 9.375592 8.147226 7.054306 28 C 10.085900 11.003930 10.739450 9.492773 8.420468 29 C 10.820839 11.835724 11.699295 10.512291 9.362625 30 C 10.278490 11.387197 11.411166 10.322186 9.090540 31 C 8.922169 10.050159 10.129337 9.089898 7.830317 32 H 8.945851 9.509401 9.230338 8.339600 7.699757 33 H 8.979050 10.029881 10.218293 9.385334 8.257506 34 H 5.153441 6.031255 5.848693 4.709250 3.525533 35 H 6.801679 8.063668 8.378201 7.512120 6.140204 36 H 2.910892 4.235716 5.266987 5.287552 4.292790 37 H 1.080678 2.126283 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862539 3.399314 2.150516 1.080279 2.141602 40 H 3.385980 3.861934 3.384332 2.136881 1.079676 41 H 8.290033 9.091631 8.712530 7.427735 6.432344 42 H 11.895506 12.901763 12.739628 11.533215 10.403163 43 H 10.988171 12.147134 12.256055 11.217145 9.955637 44 H 6.706077 7.876899 8.209190 7.450357 6.202448 45 H 5.305811 6.352988 6.569337 5.800900 4.634934 46 H 6.365115 7.340197 7.212972 6.060389 4.840723 47 H 6.750561 7.894971 8.042766 7.080861 5.780409 48 H 7.781863 8.869188 8.853039 7.736115 6.466550 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382202 0.000000 30 C 2.437654 2.783544 2.376935 1.387933 0.000000 31 C 1.389911 2.373260 2.711196 2.385749 1.380329 32 H 5.149685 5.149316 5.730304 6.281151 6.275999 33 H 3.380843 4.288130 4.715894 4.429784 3.545339 34 H 3.182046 3.591195 4.972923 5.854769 5.615180 35 H 2.708616 3.937670 4.875911 4.948121 4.036922 36 H 7.235123 8.258227 9.529968 9.937609 9.111293 37 H 8.323985 9.154067 10.513223 11.133265 10.468564 38 H 10.034907 10.648832 12.031274 12.830906 12.334188 39 H 8.109415 8.183257 9.480715 10.594538 10.544423 40 H 5.853448 6.107318 7.455465 8.452923 8.277096 41 H 2.141460 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396152 2.140283 1.079621 2.158441 43 H 3.400768 3.862819 3.371302 2.159250 1.079847 44 H 2.896228 4.194357 5.172792 5.233389 4.260436 45 H 3.444038 4.433400 5.669213 6.124985 5.452131 46 H 3.359987 3.612925 4.718033 5.485929 5.324507 47 H 3.996495 4.612446 5.524004 5.913593 5.448411 48 H 2.664220 3.039710 3.796368 4.215536 3.950395 31 32 33 34 35 31 C 0.000000 32 H 5.733564 0.000000 33 H 2.922942 4.152121 0.000000 34 H 4.416674 5.373879 5.236152 0.000000 35 H 2.802292 7.008377 4.401444 3.493618 0.000000 36 H 7.761623 9.337778 8.024389 5.258265 5.199082 37 H 9.094278 9.389543 9.049176 5.699746 6.827050 38 H 10.982680 10.326506 10.833293 7.060538 8.936082 39 H 9.384662 8.349659 9.759234 4.970044 8.039360 40 H 7.073614 7.171900 7.730750 2.701252 5.585700 41 H 3.358151 5.069620 4.986073 3.153176 4.414156 42 H 3.376682 6.966534 5.203363 6.903961 5.945637 43 H 2.129216 6.956081 3.776849 6.532769 4.528223 44 H 2.969382 5.152372 2.546151 3.532464 2.452459 45 H 4.131320 4.677418 3.708998 2.391569 3.254584 46 H 4.352956 7.437642 6.384490 2.558631 3.053945 47 H 4.501067 8.581906 6.690632 3.844814 2.509817 48 H 3.199765 7.601621 5.768373 3.657287 2.478294 36 37 38 39 40 36 H 0.000000 37 H 2.266498 0.000000 38 H 4.687854 2.450184 0.000000 39 H 6.302269 4.943057 4.290438 0.000000 40 H 4.766382 4.285162 4.942096 2.466784 0.000000 41 H 8.178996 8.846146 10.141850 7.359683 5.433493 42 H 10.992781 12.211349 13.901698 11.576822 9.474475 43 H 9.606761 11.093477 13.060348 11.493253 9.188477 44 H 5.523664 6.714028 8.682969 7.990109 5.784175 45 H 4.824652 5.494377 7.201993 6.325427 4.279467 46 H 5.801844 6.805600 8.361141 6.284845 3.967126 47 H 5.430325 6.940076 8.820076 7.493984 5.126163 48 H 6.718585 8.074004 9.858500 7.989506 5.623267 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940918 2.517983 0.000000 44 H 4.653852 6.242861 4.712683 0.000000 45 H 4.477387 7.181878 6.118688 1.767528 0.000000 46 H 3.373964 6.437801 6.187985 4.650862 4.329034 47 H 4.722750 6.817263 6.074881 4.768526 4.904847 48 H 3.317569 5.104866 4.705920 4.427621 4.775496 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390040 0.0703932 0.0657193 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4038694135 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3640242736 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000008 -0.000002 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 768. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1365 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3127. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1366 31. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000282 0.000004203 0.000001452 2 9 0.000002430 0.000003592 0.000001593 3 9 -0.000001388 -0.000001598 -0.000001127 4 8 -0.000000475 -0.000001469 -0.000000437 5 7 0.000003617 -0.000000535 -0.000000062 6 7 0.000003854 -0.000003023 -0.000000201 7 7 0.000006097 -0.000002399 0.000000297 8 7 -0.000001725 0.000001037 -0.000000087 9 7 -0.000003467 -0.000006199 -0.000002818 10 6 0.000004641 -0.000003521 -0.000000473 11 6 0.000004772 -0.000000937 0.000000929 12 6 0.000002334 -0.000000153 0.000000560 13 6 -0.000000070 0.000001382 0.000000107 14 6 -0.000000827 0.000002532 0.000000583 15 6 -0.000003059 0.000003065 0.000000766 16 6 0.000000072 0.000002117 0.000000932 17 6 -0.000000576 0.000003019 0.000000813 18 6 -0.000000843 0.000001163 0.000000327 19 6 -0.000002625 -0.000005122 -0.000002312 20 6 -0.000001477 -0.000000468 -0.000000404 21 6 -0.000000945 -0.000000396 -0.000000266 22 6 -0.000001265 -0.000001969 -0.000001148 23 6 -0.000002556 -0.000003418 -0.000001465 24 6 -0.000003020 -0.000003528 -0.000001600 25 6 -0.000002395 -0.000002191 -0.000001101 26 6 0.000000430 0.000000824 0.000000503 27 6 -0.000000496 -0.000000573 -0.000000192 28 6 -0.000001461 0.000000133 0.000000338 29 6 0.000000618 0.000001179 0.000000182 30 6 0.000001393 0.000002443 0.000001176 31 6 0.000001083 0.000002446 0.000001010 32 1 0.000005158 -0.000005096 -0.000000893 33 1 0.000005505 0.000000998 0.000001321 34 1 -0.000000896 -0.000000858 -0.000000520 35 1 -0.000000156 0.000003780 0.000001390 36 1 -0.000000039 0.000003455 0.000001220 37 1 -0.000000170 0.000000849 0.000000268 38 1 -0.000001038 -0.000001817 -0.000000782 39 1 -0.000003660 -0.000004785 -0.000002310 40 1 -0.000002817 -0.000002067 -0.000001274 41 1 -0.000001589 -0.000001441 -0.000000827 42 1 0.000000254 0.000001316 0.000000556 43 1 0.000002139 0.000003639 0.000001669 44 1 0.000003121 0.000001968 0.000000989 45 1 0.000002409 0.000000043 0.000000477 46 1 -0.000003806 0.000001472 -0.000000182 47 1 -0.000003783 0.000004029 0.000000667 48 1 -0.000003020 0.000002877 0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006199 RMS 0.000002243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000587 RMS 0.000000106 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 21 DE= -3.82D-11 DEPred=-5.74D-11 R= 6.65D-01 Trust test= 6.65D-01 RLast= 7.63D-05 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00199 0.00294 0.00312 0.00446 0.00644 Eigenvalues --- 0.00884 0.01113 0.01345 0.01680 0.01769 Eigenvalues --- 0.01832 0.01868 0.01894 0.02111 0.02123 Eigenvalues --- 0.02182 0.02191 0.02220 0.02228 0.02232 Eigenvalues --- 0.02240 0.02253 0.02259 0.02264 0.02271 Eigenvalues --- 0.02282 0.02296 0.02311 0.02313 0.02321 Eigenvalues --- 0.02521 0.02622 0.02719 0.03808 0.04505 Eigenvalues --- 0.04982 0.05137 0.05321 0.05545 0.05621 Eigenvalues --- 0.05700 0.05881 0.06127 0.06464 0.06936 Eigenvalues --- 0.07433 0.07951 0.08240 0.09594 0.12799 Eigenvalues --- 0.15196 0.15702 0.15888 0.15953 0.15987 Eigenvalues --- 0.15993 0.16000 0.16001 0.16003 0.16005 Eigenvalues --- 0.16030 0.16103 0.16212 0.16508 0.17161 Eigenvalues --- 0.19000 0.19709 0.20384 0.22026 0.22328 Eigenvalues --- 0.22794 0.23064 0.23246 0.23768 0.23884 Eigenvalues --- 0.24258 0.24337 0.24600 0.24992 0.25029 Eigenvalues --- 0.25080 0.25361 0.25705 0.26088 0.26498 Eigenvalues --- 0.29373 0.29858 0.30878 0.31207 0.32096 Eigenvalues --- 0.33365 0.34192 0.34727 0.34931 0.35036 Eigenvalues --- 0.35054 0.35151 0.35333 0.35836 0.35942 Eigenvalues --- 0.35955 0.35997 0.36024 0.36039 0.36195 Eigenvalues --- 0.36365 0.36440 0.36528 0.36774 0.38132 Eigenvalues --- 0.39113 0.40462 0.41359 0.42197 0.42925 Eigenvalues --- 0.43439 0.44038 0.46121 0.46191 0.46532 Eigenvalues --- 0.47144 0.47346 0.47631 0.47863 0.48274 Eigenvalues --- 0.48856 0.49503 0.50045 0.52315 0.52753 Eigenvalues --- 0.53307 0.53559 0.54787 0.56471 0.60198 Eigenvalues --- 0.64990 0.67012 1.29037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.06196509D-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= 1.98785587D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002322 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 -0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 -0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 -0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54840 0.00000 0.00000 -0.00000 -0.00000 2.54840 R8 2.53797 -0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 -0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 -0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 -0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05306 0.00000 0.00000 0.00000 0.00000 2.05306 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 -0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 -0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 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0.00000 1.85596 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12652 -0.00000 0.00000 0.00000 0.00000 2.12652 A5 2.23828 0.00000 0.00000 -0.00000 -0.00000 2.23828 A6 1.78433 -0.00000 0.00000 -0.00000 -0.00000 1.78433 A7 1.78512 0.00000 0.00000 0.00000 0.00000 1.78512 A8 1.95843 0.00000 0.00000 -0.00000 -0.00000 1.95843 A9 2.01205 0.00000 0.00000 -0.00000 -0.00000 2.01205 A10 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A11 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A12 1.92748 -0.00000 0.00000 -0.00000 -0.00000 1.92748 A13 2.13865 0.00000 0.00000 0.00000 0.00000 2.13865 A14 2.21698 -0.00000 0.00000 0.00000 0.00000 2.21698 A15 1.97194 0.00000 0.00000 0.00000 0.00000 1.97194 A16 1.87899 -0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.88470 -0.00000 0.00000 0.00000 0.00000 1.88470 A18 1.93174 0.00000 0.00000 -0.00000 -0.00000 1.93174 A19 1.89592 -0.00000 0.00000 0.00000 0.00000 1.89592 A20 1.89888 0.00000 0.00000 0.00000 0.00000 1.89888 A21 1.91451 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.924028D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901818 8.101520 6.704219 2 9 0 -1.704645 11.027343 3.033213 3 9 0 2.317948 9.179438 -0.077752 4 8 0 1.178734 8.316943 4.486472 5 7 0 1.080368 11.284884 4.982759 6 7 0 2.362942 11.070333 5.339941 7 7 0 2.165360 13.019823 4.214712 8 7 0 -0.479051 7.325819 6.511556 9 7 0 3.573580 4.012700 12.031459 10 6 0 2.969468 12.137851 4.858429 11 6 0 0.983818 12.443675 4.310730 12 6 0 0.046594 10.313071 5.239225 13 6 0 0.063795 9.133636 4.237092 14 6 0 -1.256560 8.316970 4.394168 15 6 0 -1.258361 7.086935 3.485875 16 6 0 -1.425888 7.893486 5.822669 17 6 0 -2.170060 7.374704 8.070945 18 6 0 -0.876420 7.028227 7.795203 19 6 0 2.818870 4.523932 11.315261 20 6 0 0.069658 6.386336 8.713026 21 6 0 -0.205953 6.278634 10.080094 22 6 0 0.689075 5.667175 10.935960 23 6 0 1.889059 5.153180 10.434066 24 6 0 2.177827 5.258693 9.070963 25 6 0 1.273001 5.869874 8.223196 26 6 0 0.190197 9.631060 2.809689 27 6 0 1.219926 9.176789 1.992235 28 6 0 1.314274 9.633872 0.690927 29 6 0 0.417210 10.536709 0.151814 30 6 0 -0.612065 11.000255 0.959327 31 6 0 -0.703522 10.541383 2.257933 32 1 0 4.029012 12.288001 4.982988 33 1 0 0.047257 12.817195 3.931473 34 1 0 1.001547 7.861384 5.326707 35 1 0 -2.084780 8.971380 4.123426 36 1 0 -2.727125 7.231356 8.980396 37 1 0 -1.121264 6.686878 10.484334 38 1 0 0.469814 5.590394 11.990854 39 1 0 3.104812 4.860823 8.684440 40 1 0 1.489965 5.946496 7.168323 41 1 0 1.939340 8.473098 2.379019 42 1 0 0.526716 10.868966 -0.869556 43 1 0 -1.338853 11.711778 0.596582 44 1 0 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6.239961 9.476315 4.995065 5.949090 18 C 2.538590 6.273390 8.764423 4.102700 5.464246 19 C 8.172338 11.460753 12.317686 7.981813 9.425149 20 C 3.975781 7.546348 9.493893 4.777139 6.239567 21 C 4.689044 8.628722 10.861242 6.112337 7.259475 22 C 6.060378 9.844526 11.674377 6.989773 8.194654 23 C 6.749591 10.109062 11.264681 6.774056 8.244302 24 C 6.283784 9.208981 9.954439 5.600771 7.364292 25 C 4.971585 7.899480 8.997270 4.467677 6.313467 26 C 5.202636 2.364318 3.615052 2.348555 2.872242 27 C 6.351990 3.614043 2.343183 2.638608 3.661527 28 C 7.502214 4.067179 1.343406 4.019805 4.604386 29 C 7.738224 3.611849 2.346847 4.929152 4.933313 30 C 6.830038 2.344242 3.602205 4.779945 4.374168 31 C 5.527648 1.356269 4.054578 3.668433 3.340618 32 H 8.278023 6.185928 6.180776 4.913239 3.114602 33 H 6.214721 2.660752 5.870538 4.673386 2.126147 34 H 4.146259 4.754670 5.716499 0.972072 3.441636 35 H 2.843361 2.357976 6.089106 3.348226 4.013592 36 H 2.443089 7.129093 10.549779 6.052238 6.849028 37 H 4.411446 8.642868 11.384143 6.627326 7.500411 38 H 6.754419 10.701776 12.725883 8.015759 9.050601 39 H 7.106547 9.648483 9.800286 5.768663 7.685660 40 H 4.913988 7.288325 7.977661 3.592799 5.782979 41 H 6.502480 4.497863 2.584180 2.245944 3.927268 42 H 8.762172 4.498407 2.586498 5.968667 5.893141 43 H 7.264988 2.557231 4.498852 5.744075 5.027268 44 H 3.697140 2.322658 6.407233 3.345403 2.051717 45 H 3.622393 3.890766 6.706728 2.571387 2.056591 46 H 4.225152 4.805206 5.411435 2.564167 5.211189 47 H 3.539582 4.577302 6.402697 3.901770 5.932280 48 H 4.648287 3.725625 4.679562 3.268555 5.181240 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844687 6.685065 0.000000 9 N 9.800624 12.008867 7.607227 0.000000 10 C 1.318834 1.356036 6.146606 10.855202 0.000000 11 C 2.201665 1.318032 5.759867 11.721684 2.082381 12 C 2.439070 3.586824 3.289194 9.913059 3.466702 13 C 3.202054 4.418091 2.955684 9.964674 4.225436 14 C 4.645029 5.818812 2.463784 10.009256 5.716116 15 C 5.693756 6.888558 3.133550 10.287156 6.728313 16 C 4.967959 6.462346 1.301273 8.865904 6.185753 17 C 6.454778 8.095293 2.300781 7.744555 7.708604 18 C 5.732399 7.613906 1.376303 6.844105 7.037312 19 C 8.875115 11.091665 6.465480 1.159261 9.984244 20 C 6.211013 8.284319 2.455642 5.378068 7.506447 21 C 7.213088 9.244969 3.729026 4.819456 8.466375 22 C 7.956844 10.070552 4.867337 3.501111 9.165491 23 C 7.822236 10.031988 5.070936 2.586498 9.002258 24 C 6.908686 9.155243 4.228779 3.502166 8.105243 25 C 6.045320 8.245363 2.849416 4.821268 7.313494 26 C 3.632425 4.166423 4.412012 11.316108 4.266813 27 C 4.012373 4.538961 5.170772 11.532282 4.477037 28 C 4.977596 4.960451 6.513282 12.857282 5.135918 29 C 5.566623 5.072379 7.180489 13.915866 5.588372 30 C 5.295787 4.731837 6.659311 13.745459 5.415210 31 C 4.379699 4.266396 5.336998 12.507562 4.775159 32 H 2.094258 2.144530 6.876220 10.879750 1.077355 33 H 3.224548 2.146543 6.090077 12.472525 3.140076 34 H 3.485818 5.403748 1.970499 8.147480 4.730768 35 H 5.066335 5.870428 3.315027 10.915243 6.009342 36 H 7.341624 8.952905 3.340348 7.705038 8.574117 37 H 7.603890 9.498224 4.074757 5.620176 8.837308 38 H 8.823169 10.887593 5.825354 3.481972 9.999448 39 H 7.091830 9.350418 4.862274 3.484479 8.222641 40 H 5.509880 7.694929 2.492167 5.633037 6.771811 41 H 3.961329 4.908519 4.923691 10.758043 4.543022 42 H 6.478436 5.758570 8.249016 14.924073 6.355070 43 H 6.050967 5.203975 7.413691 14.634350 6.075073 44 H 3.282398 3.901277 3.764727 10.637504 4.106548 45 H 2.613182 4.194675 2.693799 8.933743 3.810647 46 H 5.622796 7.070253 2.925490 9.532091 6.709255 47 H 6.653965 7.842349 3.442622 10.483751 7.719873 48 H 5.885597 6.796045 4.133419 11.228533 6.765454 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436310 1.547783 0.000000 14 C 4.696377 2.529180 1.560434 0.000000 15 C 5.865358 3.896806 2.549786 1.529047 0.000000 16 C 5.366270 2.891884 2.504232 1.499541 2.477740 17 C 7.055538 4.643940 4.773088 3.903976 4.683681 18 C 6.702918 4.263234 4.239917 3.656829 4.326618 19 C 10.730946 8.838430 8.884834 8.882442 9.191957 20 C 7.543690 5.242811 5.251826 4.913118 5.438527 21 C 8.526948 6.306700 6.508799 6.130933 6.726413 22 C 9.481640 7.379018 7.568497 7.321335 7.830197 23 C 9.563787 7.550200 7.588024 7.508985 7.869118 24 C 8.701117 6.691121 6.546038 6.558999 6.807573 25 C 7.655447 5.490915 5.291818 5.200808 5.507380 26 C 3.285386 2.527530 1.516868 2.516051 3.004683 27 C 4.012944 3.634666 2.525448 3.555496 3.569364 28 C 4.594254 4.770256 3.793313 4.696532 4.573519 29 C 4.610222 5.105793 4.333938 5.072112 5.081776 30 C 3.982738 4.384471 3.832075 4.406079 4.702682 31 C 3.267997 3.082678 2.547076 3.133267 3.707951 32 H 3.122399 4.452602 5.121457 6.637248 7.566290 33 H 1.077265 2.825041 3.696253 4.708084 5.893987 34 H 4.693603 2.632556 1.919704 2.485202 3.015894 35 H 4.637695 2.754614 2.157689 1.089726 2.154199 36 H 7.921183 5.584517 5.822957 4.937064 5.689277 37 H 8.699740 6.482617 6.813150 6.305999 7.011224 38 H 10.306113 8.250289 8.534649 8.253739 8.806865 39 H 9.007086 7.137871 6.876308 7.026589 7.142684 40 H 7.115853 4.987154 4.558940 4.567108 4.734376 41 H 4.517744 3.892142 2.721473 3.781399 3.656757 42 H 5.433600 6.152783 5.413273 6.115517 6.038215 43 H 4.441325 5.042815 4.676276 5.094424 5.453776 44 H 2.642322 1.086435 2.182590 2.664610 4.135040 45 H 3.274051 1.087406 2.157156 2.844974 4.211319 46 H 6.178720 4.173370 2.770772 2.157402 1.088295 47 H 6.753101 4.686827 3.498805 2.163998 1.088418 48 H 5.816554 4.236167 2.804851 2.165266 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222943 1.367327 0.000000 19 C 7.716244 6.598629 5.684846 0.000000 20 C 3.586408 2.530904 1.466113 4.218808 0.000000 21 C 4.713985 3.015918 2.496426 3.708662 1.398726 22 C 5.964501 4.393019 3.763987 2.446814 2.417086 23 C 6.305802 5.195763 4.257614 1.427237 2.791572 24 C 5.520897 4.937778 3.753297 2.446974 2.417452 25 C 4.140234 3.760633 2.478906 3.709735 1.398107 26 C 3.835224 6.192154 5.724313 10.263403 6.737370 27 C 4.829019 7.189592 6.533408 10.541561 7.367413 28 C 6.072248 8.468121 7.877770 11.884938 8.743548 29 C 6.522440 8.910941 8.509072 12.905193 9.520543 30 C 5.828071 8.133085 7.910505 12.686979 9.048361 31 C 4.498945 6.780095 6.559993 11.430316 7.715597 32 H 7.054980 8.491434 7.722501 10.091723 8.026164 33 H 5.476284 7.188353 7.020950 11.444666 8.013720 34 H 2.477790 4.222177 3.211601 7.092533 3.809375 35 H 2.117409 4.259055 4.326421 9.774869 5.691088 36 H 3.478919 1.076091 2.207046 6.598469 2.933860 37 H 4.824917 2.719840 2.721745 4.570932 2.155493 38 H 6.851600 5.051572 4.634997 2.666801 3.396734 39 H 6.157436 5.875393 4.619372 2.667672 3.397083 40 H 3.755496 4.031164 2.676359 4.581132 2.144024 41 H 4.849684 7.105748 6.273054 9.809480 6.926033 42 H 7.579710 9.970707 9.581132 13.927784 10.589086 43 H 6.472936 8.681429 8.600560 13.558829 9.809225 44 H 3.045699 4.663143 4.600447 9.538759 5.745230 45 H 2.629405 3.927478 3.453221 7.856614 4.313516 46 H 2.745263 4.784286 4.142026 8.473418 5.015583 47 H 2.699368 4.527257 4.395804 9.380004 5.560140 48 H 3.427709 5.714066 5.375581 10.150972 6.475618 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397344 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015890 9.055250 9.003815 7.891250 6.680198 27 C 8.708955 9.622339 9.375590 8.147235 7.054316 28 C 10.085889 11.003920 10.739448 9.492782 8.420478 29 C 10.820826 11.835712 11.699292 10.512299 9.362635 30 C 10.278473 11.387182 11.411161 10.322193 9.090548 31 C 8.922152 10.050143 10.129331 9.089903 7.830325 32 H 8.945831 9.509384 9.230348 8.339640 7.699798 33 H 8.979000 10.029833 10.218272 9.385342 8.257518 34 H 5.153430 6.031244 5.848689 4.709255 3.525542 35 H 6.801673 8.063663 8.378200 7.512122 6.140207 36 H 2.910897 4.235719 5.266984 5.287547 4.292784 37 H 1.080678 2.126284 3.378875 3.862813 3.393044 38 H 2.140407 1.080172 2.151511 3.398985 3.862443 39 H 3.862539 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861934 3.384332 2.136882 1.079676 41 H 8.290025 9.091623 8.712530 7.427744 6.432354 42 H 11.895494 12.901751 12.739626 11.533223 10.403172 43 H 10.988153 12.147117 12.256048 11.217151 9.955645 44 H 6.706041 7.876866 8.209173 7.450357 6.202452 45 H 5.305776 6.352955 6.569321 5.800904 4.634944 46 H 6.365126 7.340208 7.212979 6.060390 4.840722 47 H 6.750579 7.894989 8.042774 7.080860 5.780405 48 H 7.781869 8.869194 8.853043 7.736116 6.466550 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382202 0.000000 30 C 2.437654 2.783544 2.376935 1.387933 0.000000 31 C 1.389911 2.373260 2.711196 2.385749 1.380329 32 H 5.149667 5.149292 5.730270 6.281113 6.275965 33 H 3.380871 4.288165 4.715932 4.429820 3.545367 34 H 3.182047 3.591196 4.972924 5.854770 5.615181 35 H 2.708617 3.937671 4.875912 4.948122 4.036923 36 H 7.235121 8.258227 9.529967 9.937608 9.111291 37 H 8.323961 9.154047 10.513203 11.133242 10.468537 38 H 10.034887 10.648816 12.031258 12.830887 12.334166 39 H 8.109430 8.183274 9.480732 10.594555 10.544438 40 H 5.853469 6.107340 7.455486 8.452944 8.277115 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396152 2.140283 1.079621 2.158441 43 H 3.400768 3.862819 3.371302 2.159250 1.079847 44 H 2.896229 4.194358 5.172792 5.233390 4.260437 45 H 3.444037 4.433398 5.669210 6.124982 5.452130 46 H 3.359990 3.612929 4.718039 5.485935 5.324512 47 H 3.996497 4.612449 5.524009 5.913598 5.448415 48 H 2.664222 3.039713 3.796372 4.215542 3.950401 31 32 33 34 35 31 C 0.000000 32 H 5.733539 0.000000 33 H 2.922965 4.152121 0.000000 34 H 4.416675 5.373883 5.236164 0.000000 35 H 2.802293 7.008372 4.401446 3.493621 0.000000 36 H 7.761620 9.337789 8.024364 5.258266 5.199081 37 H 9.094250 9.389501 9.049101 5.699728 6.827039 38 H 10.982656 10.326471 10.833228 7.060523 8.936075 39 H 9.384676 8.349722 9.759262 4.970057 8.039365 40 H 7.073633 7.171968 7.730790 2.701277 5.585707 41 H 3.358151 5.069602 4.986108 3.153176 4.414157 42 H 3.376682 6.966492 5.203398 6.903962 5.945638 43 H 2.129216 6.956045 3.776870 6.532770 4.528225 44 H 2.969383 5.152373 2.546142 3.532462 2.452458 45 H 4.131319 4.677424 3.708991 2.391567 3.254588 46 H 4.352959 7.437640 6.384508 2.558633 3.053945 47 H 4.501070 8.581902 6.690642 3.844817 2.509817 48 H 3.199769 7.601609 5.768394 3.657288 2.478294 36 37 38 39 40 36 H 0.000000 37 H 2.266512 0.000000 38 H 4.687860 2.450185 0.000000 39 H 6.302262 4.943057 4.290438 0.000000 40 H 4.766373 4.285161 4.942096 2.466785 0.000000 41 H 8.178997 8.846130 10.141837 7.359701 5.433516 42 H 10.992781 12.211327 13.901680 11.576839 9.474495 43 H 9.606759 11.093449 13.060323 11.493267 9.188496 44 H 5.523653 6.713976 8.682925 7.990121 5.784198 45 H 4.824650 5.494326 7.201949 6.325444 4.279500 46 H 5.801845 6.805614 8.361155 6.284842 3.967115 47 H 5.430329 6.940100 8.820098 7.493977 5.126147 48 H 6.718586 8.074011 9.858509 7.989505 5.623263 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940918 2.517983 0.000000 44 H 4.653853 6.242862 4.712684 0.000000 45 H 4.477384 7.181875 6.118687 1.767529 0.000000 46 H 3.373968 6.437807 6.187990 4.650860 4.329034 47 H 4.722753 6.817268 6.074886 4.768524 4.904850 48 H 3.317571 5.104873 4.705926 4.427620 4.775497 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390040 0.0703932 0.0657193 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4042424320 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3643972917 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000041 0.000001 -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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3090 1578. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2406 1383. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000189 0.000004426 0.000001606 2 9 0.000002461 0.000003505 0.000001567 3 9 -0.000001458 -0.000001557 -0.000001068 4 8 -0.000000438 -0.000001467 -0.000000438 5 7 0.000003398 -0.000000587 0.000000095 6 7 0.000003867 -0.000003188 -0.000000472 7 7 0.000006026 -0.000002518 -0.000000097 8 7 -0.000001670 0.000001310 -0.000000067 9 7 -0.000003436 -0.000006220 -0.000002822 10 6 0.000004577 -0.000003256 -0.000000081 11 6 0.000004908 -0.000001069 0.000000930 12 6 0.000002437 0.000000007 0.000000640 13 6 -0.000000223 0.000001358 0.000000224 14 6 -0.000000674 0.000002627 0.000000585 15 6 -0.000003109 0.000003016 0.000000625 16 6 0.000000023 0.000001818 0.000000921 17 6 -0.000000550 0.000002910 0.000000882 18 6 -0.000000907 0.000001049 0.000000293 19 6 -0.000002518 -0.000005204 -0.000002112 20 6 -0.000001562 -0.000000429 -0.000000455 21 6 -0.000000968 -0.000000396 -0.000000260 22 6 -0.000001566 -0.000001856 -0.000001026 23 6 -0.000002484 -0.000003469 -0.000001484 24 6 -0.000003001 -0.000003434 -0.000001919 25 6 -0.000002334 -0.000002142 -0.000001176 26 6 0.000000509 0.000000811 0.000000445 27 6 -0.000000592 -0.000000581 -0.000000119 28 6 -0.000001334 0.000000101 0.000000085 29 6 0.000000594 0.000001161 0.000000241 30 6 0.000001324 0.000002464 0.000001273 31 6 0.000001132 0.000002465 0.000000975 32 1 0.000005181 -0.000005113 -0.000000849 33 1 0.000005543 0.000001071 0.000001345 34 1 -0.000001064 -0.000000730 -0.000000599 35 1 -0.000000079 0.000003760 0.000001352 36 1 -0.000000082 0.000003438 0.000001277 37 1 -0.000000185 0.000000776 0.000000268 38 1 -0.000001056 -0.000001864 -0.000000755 39 1 -0.000003594 -0.000004781 -0.000002313 40 1 -0.000002802 -0.000002069 -0.000001211 41 1 -0.000001608 -0.000001432 -0.000000813 42 1 0.000000270 0.000001321 0.000000529 43 1 0.000002140 0.000003649 0.000001653 44 1 0.000003241 0.000001890 0.000001059 45 1 0.000002403 0.000000025 0.000000420 46 1 -0.000003790 0.000001482 -0.000000169 47 1 -0.000003760 0.000004070 0.000000674 48 1 -0.000003003 0.000002848 0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006220 RMS 0.000002243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000591 RMS 0.000000105 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 22 DE= -6.00D-11 DEPred=-1.92D-11 R= 3.12D+00 Trust test= 3.12D+00 RLast= 8.89D-05 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00216 0.00234 0.00318 0.00423 0.00627 Eigenvalues --- 0.00882 0.01116 0.01346 0.01681 0.01771 Eigenvalues --- 0.01832 0.01865 0.01915 0.02111 0.02123 Eigenvalues --- 0.02182 0.02191 0.02227 0.02231 0.02237 Eigenvalues --- 0.02247 0.02256 0.02261 0.02264 0.02271 Eigenvalues --- 0.02282 0.02297 0.02311 0.02314 0.02321 Eigenvalues --- 0.02530 0.02641 0.02740 0.03814 0.04528 Eigenvalues --- 0.04972 0.05079 0.05326 0.05554 0.05620 Eigenvalues --- 0.05701 0.05912 0.06132 0.06496 0.06920 Eigenvalues --- 0.07439 0.08179 0.08375 0.09606 0.12797 Eigenvalues --- 0.15286 0.15703 0.15886 0.15959 0.15990 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16005 Eigenvalues --- 0.16032 0.16105 0.16270 0.16530 0.17191 Eigenvalues --- 0.19000 0.19698 0.20316 0.22027 0.22340 Eigenvalues --- 0.22772 0.23062 0.23262 0.23778 0.23898 Eigenvalues --- 0.24217 0.24342 0.24601 0.24993 0.25034 Eigenvalues --- 0.25075 0.25389 0.25747 0.26105 0.26554 Eigenvalues --- 0.29392 0.29861 0.30852 0.31267 0.32233 Eigenvalues --- 0.33310 0.34225 0.34722 0.34933 0.35035 Eigenvalues --- 0.35059 0.35130 0.35335 0.35836 0.35939 Eigenvalues --- 0.35955 0.35998 0.36025 0.36036 0.36182 Eigenvalues --- 0.36358 0.36443 0.36533 0.36764 0.38238 Eigenvalues --- 0.39088 0.40518 0.41386 0.42205 0.42928 Eigenvalues --- 0.43449 0.44088 0.46113 0.46154 0.46605 Eigenvalues --- 0.47171 0.47356 0.47655 0.47887 0.48296 Eigenvalues --- 0.48861 0.49549 0.50034 0.52356 0.52879 Eigenvalues --- 0.53278 0.53581 0.54709 0.56524 0.60180 Eigenvalues --- 0.65356 0.67004 1.28984 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.25308032D-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= 2.16308964D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005176 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65388 R6 1.83695 -0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 -0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 -0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05306 -0.00000 0.00000 -0.00000 -0.00000 2.05306 R20 2.05490 -0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 -0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 -0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 -0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 -0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 -0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 -0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85596 -0.00000 0.00000 -0.00000 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-0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D104 3.13706 -0.00000 0.00000 -0.00000 -0.00000 3.13706 D105 0.02911 0.00000 0.00000 -0.00000 -0.00000 0.02911 D106 -3.13400 0.00000 0.00000 0.00000 0.00000 -3.13400 D107 -3.11849 -0.00000 0.00000 -0.00000 -0.00000 -3.11849 D108 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D109 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D110 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D111 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D112 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D113 -3.13831 -0.00000 0.00000 -0.00000 -0.00000 -3.13831 D114 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 D115 0.00455 -0.00000 0.00000 -0.00000 -0.00000 0.00455 D116 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D117 -0.00481 0.00000 0.00000 0.00000 0.00000 -0.00481 D118 3.13355 0.00000 0.00000 0.00000 0.00000 3.13356 D119 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D120 -0.00300 -0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12212 0.00000 0.00000 0.00000 0.00000 3.12212 D122 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D123 -0.01631 -0.00000 0.00000 0.00000 0.00000 -0.01631 D124 -3.13658 -0.00000 0.00000 -0.00000 -0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000317 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-3.272404D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901832 8.101495 6.704214 2 9 0 -1.704632 11.027362 3.033230 3 9 0 2.317919 9.179421 -0.077770 4 8 0 1.178728 8.316926 4.486459 5 7 0 1.080395 11.284870 4.982750 6 7 0 2.362974 11.070303 5.339908 7 7 0 2.165393 13.019802 4.214693 8 7 0 -0.479051 7.325834 6.511565 9 7 0 3.573587 4.012741 12.031481 10 6 0 2.969502 12.137820 4.858395 11 6 0 0.983846 12.443666 4.310730 12 6 0 0.046616 10.313065 5.239227 13 6 0 0.063796 9.133633 4.237091 14 6 0 -1.256565 8.316980 4.394174 15 6 0 -1.258386 7.086948 3.485876 16 6 0 -1.425891 7.893491 5.822674 17 6 0 -2.170076 7.374672 8.070937 18 6 0 -0.876428 7.028220 7.795204 19 6 0 2.818877 4.523965 11.315278 20 6 0 0.069652 6.386337 8.713031 21 6 0 -0.206000 6.278557 10.080084 22 6 0 0.689032 5.667108 10.935954 23 6 0 1.889062 5.153201 10.434079 24 6 0 2.177871 5.258792 9.070990 25 6 0 1.273041 5.869961 8.223219 26 6 0 0.190193 9.631059 2.809688 27 6 0 1.219912 9.176778 1.992225 28 6 0 1.314255 9.633864 0.690918 29 6 0 0.417197 10.536712 0.151814 30 6 0 -0.612066 11.000268 0.959336 31 6 0 -0.703519 10.541393 2.257942 32 1 0 4.029050 12.287957 4.982937 33 1 0 0.047282 12.817200 3.931492 34 1 0 1.001543 7.861375 5.326699 35 1 0 -2.084782 8.971399 4.123440 36 1 0 -2.727148 7.231308 8.980382 37 1 0 -1.121348 6.686728 10.484313 38 1 0 0.469737 5.590266 11.990836 39 1 0 3.104892 4.860991 8.684482 40 1 0 1.490039 5.946642 7.168358 41 1 0 1.939320 8.473079 2.379002 42 1 0 0.526699 10.868971 -0.869556 43 1 0 -1.338850 11.711800 0.596598 44 1 0 -0.907942 10.830815 5.206110 45 1 0 0.197105 9.919369 6.241628 46 1 0 -0.405999 6.452295 3.720475 47 1 0 -2.172317 6.512831 3.626494 48 1 0 -1.194041 7.384743 2.440868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844596 0.000000 3 F 8.625719 5.410557 0.000000 4 O 4.649281 4.215698 4.782660 0.000000 5 N 5.381027 3.409299 5.619007 3.010759 0.000000 6 N 6.196236 4.676326 5.738354 3.116393 1.348558 7 N 7.487605 4.510296 5.761686 4.812942 2.185662 8 N 2.551202 5.225149 7.394468 2.798490 4.521407 9 N 9.328920 12.571119 13.225175 9.010478 10.429980 10 C 7.360131 5.139248 5.791581 4.236088 2.076466 11 C 6.299342 3.296337 5.629740 4.135075 1.343035 12 C 3.966179 2.905773 5.891895 2.415142 1.441834 13 C 3.993364 2.857067 4.868387 1.404375 2.493452 14 C 2.844226 3.065796 5.789561 2.437041 3.823111 15 C 3.753387 3.991352 5.465160 2.907496 5.033197 16 C 1.731699 4.204741 7.105277 2.957838 4.299813 17 C 1.712212 6.239974 9.476320 4.995079 5.949127 18 C 2.538591 6.273393 8.764430 4.102709 5.464259 19 C 8.172340 11.460743 12.317701 7.981817 9.425129 20 C 3.975781 7.546346 9.493903 4.777146 6.239569 21 C 4.689042 8.628743 10.861269 6.112369 7.259532 22 C 6.060377 9.844541 11.674404 6.989801 8.194696 23 C 6.749592 10.109054 11.264694 6.774061 8.244288 24 C 6.283787 9.208951 9.954434 5.600749 7.364223 25 C 4.971588 7.899450 8.997261 4.467651 6.313397 26 C 5.202646 2.364317 3.615053 2.348555 2.872238 27 C 6.351995 3.614043 2.343183 2.638607 3.661523 28 C 7.502218 4.067178 1.343407 4.019804 4.604381 29 C 7.738229 3.611849 2.346847 4.929151 4.933307 30 C 6.830047 2.344242 3.602206 4.779945 4.374161 31 C 5.527660 1.356269 4.054578 3.668433 3.340612 32 H 8.278067 6.185917 6.180754 4.913239 3.114602 33 H 6.214752 2.660752 5.870554 4.673396 2.126147 34 H 4.146269 4.754668 5.716500 0.972072 3.441633 35 H 2.843360 2.357977 6.089106 3.348225 4.013590 36 H 2.443088 7.129108 10.549784 6.052253 6.849073 37 H 4.411444 8.642914 11.384184 6.627378 7.500518 38 H 6.754416 10.701804 12.725921 8.015798 9.050674 39 H 7.106550 9.648435 9.800266 5.768620 7.685546 40 H 4.913995 7.288273 7.977632 3.592734 5.782851 41 H 6.502483 4.497863 2.584180 2.245943 3.927266 42 H 8.762177 4.498407 2.586498 5.968666 5.893134 43 H 7.264998 2.557231 4.498852 5.744074 5.027260 44 H 3.697175 2.322661 6.407235 3.345403 2.051716 45 H 3.622439 3.890768 6.706725 2.571386 2.056592 46 H 4.225133 4.805205 5.411433 2.564164 5.211189 47 H 3.539549 4.577302 6.402694 3.901769 5.932278 48 H 4.648269 3.725624 4.679558 3.268553 5.181237 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844681 6.685056 0.000000 9 N 9.800608 12.008843 7.607229 0.000000 10 C 1.318834 1.356036 6.146601 10.855183 0.000000 11 C 2.201665 1.318032 5.759857 11.721658 2.082381 12 C 2.439070 3.586825 3.289182 9.913038 3.466703 13 C 3.202049 4.418090 2.955681 9.964672 4.225433 14 C 4.645026 5.818810 2.463786 10.009261 5.716115 15 C 5.693751 6.888555 3.133564 10.287180 6.728309 16 C 4.967967 6.462351 1.301273 8.865906 6.185761 17 C 6.454824 8.095332 2.300780 7.744557 7.708649 18 C 5.732420 7.613920 1.376304 6.844106 7.037331 19 C 8.875101 11.091644 6.465482 1.159261 9.984228 20 C 6.211024 8.284324 2.455643 5.378069 7.506457 21 C 7.213163 9.245036 3.729031 4.819455 8.466452 22 C 7.956904 10.070605 4.867341 3.501110 9.165554 23 C 7.822229 10.031975 5.070938 2.586498 9.002250 24 C 6.908610 9.155165 4.228777 3.502167 8.105163 25 C 6.045245 8.245289 2.849413 4.821269 7.313417 26 C 3.632412 4.166417 4.412012 11.316109 4.266803 27 C 4.012357 4.538957 5.170774 11.532291 4.477026 28 C 4.977577 4.960443 6.513285 12.857293 5.135903 29 C 5.566605 5.072367 7.180490 13.915872 5.588355 30 C 5.295771 4.731823 6.659310 13.745459 5.415193 31 C 4.379685 4.266385 5.336996 12.507558 4.775146 32 H 2.094259 2.144530 6.876216 10.879735 1.077355 33 H 3.224549 2.146542 6.090067 12.472496 3.140076 34 H 3.485812 5.403746 1.970501 8.147484 4.730766 35 H 5.066332 5.870424 3.315026 10.915243 6.009339 36 H 7.341680 8.952955 3.340348 7.705040 8.574174 37 H 7.604020 9.498348 4.074767 5.620174 8.837443 38 H 8.823264 10.887683 5.825359 3.481971 9.999551 39 H 7.091697 9.350286 4.862269 3.484482 8.222500 40 H 5.509732 7.694792 2.492160 5.633038 6.771663 41 H 3.961315 4.908519 4.923695 10.758057 4.543015 42 H 6.478417 5.758557 8.249018 14.924080 6.355051 43 H 6.050951 5.203960 7.413689 14.634347 6.075055 44 H 3.282399 3.901276 3.764711 10.637477 4.106548 45 H 2.613185 4.194676 2.693785 8.933716 3.810649 46 H 5.622791 7.070252 2.925507 9.532122 6.709252 47 H 6.653962 7.842345 3.442638 10.483781 7.719869 48 H 5.885588 6.796038 4.133431 11.228559 6.765446 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436311 1.547783 0.000000 14 C 4.696376 2.529180 1.560433 0.000000 15 C 5.865357 3.896806 2.549785 1.529047 0.000000 16 C 5.366275 2.891890 2.504235 1.499542 2.477739 17 C 7.055572 4.643970 4.773102 3.903976 4.683668 18 C 6.702927 4.263242 4.239924 3.656831 4.326621 19 C 10.730922 8.838410 8.884832 8.882447 9.191979 20 C 7.543689 5.242808 5.251829 4.913121 5.438537 21 C 8.527002 6.306740 6.508826 6.130940 6.726410 22 C 9.481680 7.379045 7.568519 7.321342 7.830200 23 C 9.563770 7.550184 7.588023 7.508989 7.869138 24 C 8.701046 6.691063 6.546013 6.558999 6.807607 25 C 7.655377 5.490856 5.291790 5.200807 5.507413 26 C 3.285387 2.527530 1.516868 2.516051 3.004682 27 C 4.012947 3.634665 2.525448 3.555496 3.569361 28 C 4.594256 4.770255 3.793312 4.696531 4.573516 29 C 4.610222 5.105793 4.333938 5.072111 5.081774 30 C 3.982735 4.384471 3.832075 4.406079 4.702681 31 C 3.267993 3.082677 2.547076 3.133267 3.707950 32 H 3.122399 4.452602 5.121454 6.637246 7.566285 33 H 1.077265 2.825043 3.696259 4.708087 5.893991 34 H 4.693602 2.632550 1.919702 2.485203 3.015899 35 H 4.637692 2.754615 2.157689 1.089726 2.154199 36 H 7.921225 5.584552 5.822973 4.937063 5.689261 37 H 8.699845 6.482698 6.813199 6.306012 7.011210 38 H 10.306185 8.250339 8.534682 8.253749 8.806862 39 H 9.006970 7.137782 6.876264 7.026585 7.142729 40 H 7.115729 4.987049 4.558882 4.567103 4.734428 41 H 4.517750 3.892141 2.721473 3.781398 3.656755 42 H 5.433599 6.152783 5.413273 6.115517 6.038213 43 H 4.441319 5.042815 4.676275 5.094424 5.453774 44 H 2.642320 1.086435 2.182590 2.664610 4.135039 45 H 3.274050 1.087406 2.157156 2.844977 4.211322 46 H 6.178722 4.173370 2.770771 2.157402 1.088295 47 H 6.753099 4.686827 3.498804 2.163998 1.088418 48 H 5.816552 4.236167 2.804850 2.165266 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598631 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713989 3.015914 2.496426 3.708662 1.398727 22 C 5.964504 4.393017 3.763987 2.446815 2.417087 23 C 6.305803 5.195765 4.257615 1.427237 2.791573 24 C 5.520896 4.937783 3.753298 2.446975 2.417453 25 C 4.140232 3.760638 2.478907 3.709735 1.398107 26 C 3.835226 6.192164 5.724319 10.263403 6.737374 27 C 4.829020 7.189599 6.533415 10.541568 7.367420 28 C 6.072249 8.468128 7.877776 11.884947 8.743555 29 C 6.522442 8.910948 8.509078 12.905197 9.520548 30 C 5.828073 8.133094 7.910509 12.686978 9.048364 31 C 4.498947 6.780105 6.559997 11.430313 7.715599 32 H 7.054989 8.491483 7.722525 10.091711 8.026179 33 H 5.476288 7.188380 7.020955 11.444640 8.013714 34 H 2.477793 4.222190 3.211610 7.092537 3.809383 35 H 2.117408 4.259054 4.326420 9.774869 5.691087 36 H 3.478919 1.076091 2.207046 6.598472 2.933862 37 H 4.824925 2.719831 2.721747 4.570931 2.155494 38 H 6.851604 5.051567 4.634997 2.666802 3.396735 39 H 6.157433 5.875399 4.619372 2.667673 3.397083 40 H 3.755493 4.031173 2.676362 4.581131 2.144024 41 H 4.849685 7.105755 6.273061 9.809492 6.926042 42 H 7.579711 9.970714 9.581138 13.927790 10.589092 43 H 6.472938 8.681438 8.600563 13.558826 9.809226 44 H 3.045701 4.663168 4.600448 9.538734 5.745221 45 H 2.629415 3.927519 3.453232 7.856589 4.313513 46 H 2.745262 4.784273 4.142030 8.473447 5.015596 47 H 2.699366 4.527234 4.395805 9.380032 5.560151 48 H 3.427709 5.714055 5.375584 10.150995 6.475628 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397344 0.000000 25 C 2.408830 2.782291 2.404397 1.382375 0.000000 26 C 8.015916 9.055272 9.003816 7.891229 6.680175 27 C 8.708982 9.622364 9.375597 8.147221 7.054300 28 C 10.085916 11.003945 10.739456 9.492771 8.420464 29 C 10.820851 11.835735 11.699297 10.512284 9.362618 30 C 10.278497 11.387202 11.411161 10.322172 9.090527 31 C 8.922175 10.050162 10.129329 9.089880 7.830300 32 H 8.945918 9.509457 9.230344 8.339557 7.699720 33 H 8.979042 10.029863 10.218252 9.385275 8.257453 34 H 5.153459 6.031269 5.848694 4.709236 3.525517 35 H 6.801678 8.063667 8.378199 7.512117 6.140202 36 H 2.910888 4.235714 5.266987 5.287555 4.292793 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398984 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290053 9.091651 8.712541 7.427735 6.432342 42 H 11.895519 12.901774 12.739632 11.533210 10.403157 43 H 10.988175 12.147135 12.256046 11.217128 9.955622 44 H 6.706071 7.876883 8.209152 7.450300 6.202394 45 H 5.305822 6.352984 6.569301 5.800836 4.634873 46 H 6.365125 7.340214 7.213004 6.060433 4.840764 47 H 6.750564 7.894984 8.042798 7.080910 5.780455 48 H 7.781870 8.869200 8.853063 7.736147 6.466579 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783544 2.376935 1.387933 0.000000 31 C 1.389911 2.373260 2.711196 2.385750 1.380329 32 H 5.149654 5.149276 5.730248 6.281090 6.275944 33 H 3.380882 4.288180 4.715948 4.429834 3.545377 34 H 3.182046 3.591196 4.972924 5.854770 5.615180 35 H 2.708617 3.937671 4.875912 4.948123 4.036924 36 H 7.235133 8.258236 9.529974 9.937616 9.111301 37 H 8.324007 9.154091 10.513246 11.133285 10.468581 38 H 10.034921 10.648852 12.031294 12.830922 12.334198 39 H 8.109391 8.183243 9.480704 10.594524 10.544400 40 H 5.853421 6.107299 7.455450 8.452907 8.277073 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396152 2.140283 1.079621 2.158441 43 H 3.400767 3.862819 3.371302 2.159250 1.079847 44 H 2.896231 4.194359 5.172795 5.233393 4.260440 45 H 3.444036 4.433396 5.669208 6.124981 5.452130 46 H 3.359988 3.612927 4.718037 5.485933 5.324511 47 H 3.996495 4.612447 5.524006 5.913595 5.448414 48 H 2.664220 3.039710 3.796369 4.215539 3.950399 31 32 33 34 35 31 C 0.000000 32 H 5.733524 0.000000 33 H 2.922973 4.152121 0.000000 34 H 4.416674 5.373881 5.236165 0.000000 35 H 2.802294 7.008368 4.401446 3.493621 0.000000 36 H 7.761632 9.337851 8.024397 5.258281 5.199080 37 H 9.094295 9.389648 9.049190 5.699775 6.827051 38 H 10.982688 10.326589 10.833286 7.060558 8.936081 39 H 9.384635 8.349570 9.759157 4.970018 8.039357 40 H 7.073586 7.171814 7.730680 2.701210 5.585698 41 H 3.358151 5.069590 4.986123 3.153177 4.414157 42 H 3.376682 6.966466 5.203412 6.903962 5.945639 43 H 2.129216 6.956024 3.776876 6.532769 4.528226 44 H 2.969386 5.152374 2.546141 3.532456 2.452458 45 H 4.131319 4.677426 3.708990 2.391559 3.254593 46 H 4.352959 7.437636 6.384514 2.558640 3.053945 47 H 4.501069 8.581898 6.690644 3.844823 2.509816 48 H 3.199768 7.601599 5.768400 3.657293 2.478295 36 37 38 39 40 36 H 0.000000 37 H 2.266489 0.000000 38 H 4.687850 2.450183 0.000000 39 H 6.302273 4.943056 4.290438 0.000000 40 H 4.766388 4.285162 4.942096 2.466783 0.000000 41 H 8.179005 8.846174 10.141875 7.359674 5.433476 42 H 10.992787 12.211369 13.901714 11.576810 9.474461 43 H 9.606769 11.093492 13.060354 11.493227 9.188454 44 H 5.523684 6.714046 8.682964 7.990037 5.784104 45 H 4.824696 5.494420 7.202004 6.325341 4.279377 46 H 5.801828 6.805599 8.361153 6.284900 3.967183 47 H 5.430300 6.940061 8.820079 7.494047 5.126229 48 H 6.718571 8.074002 9.858509 7.989546 5.623307 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653854 6.242865 4.712687 0.000000 45 H 4.477382 7.181874 6.118687 1.767529 0.000000 46 H 3.373965 6.437805 6.187989 4.650860 4.329036 47 H 4.722750 6.817266 6.074884 4.768524 4.904854 48 H 3.317568 5.104870 4.705924 4.427621 4.775499 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390041 0.0703933 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4040141074 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3641689659 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000028 -0.000018 0.000024 Rot= 1.000000 0.000001 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2351. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3090 1578. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2351. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2904 2704. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000318 0.000004019 0.000001351 2 9 0.000002405 0.000003552 0.000001689 3 9 -0.000001625 -0.000001492 -0.000000928 4 8 -0.000000577 -0.000001354 -0.000000332 5 7 0.000003616 -0.000000713 0.000000212 6 7 0.000003777 -0.000002883 0.000000046 7 7 0.000005756 -0.000002059 0.000000628 8 7 -0.000001541 0.000000843 0.000000021 9 7 -0.000003271 -0.000006249 -0.000002817 10 6 0.000004694 -0.000003856 -0.000000878 11 6 0.000005069 -0.000000950 0.000000515 12 6 0.000002515 0.000000181 0.000000572 13 6 0.000000016 0.000001103 0.000000249 14 6 -0.000000681 0.000002692 0.000000643 15 6 -0.000003081 0.000002852 0.000000597 16 6 -0.000000274 0.000002464 0.000000908 17 6 -0.000000298 0.000003239 0.000000965 18 6 -0.000000952 0.000000937 0.000000166 19 6 -0.000002882 -0.000005129 -0.000002123 20 6 -0.000001541 -0.000000434 -0.000000394 21 6 -0.000000922 -0.000000424 -0.000000318 22 6 -0.000001375 -0.000001875 -0.000000987 23 6 -0.000002429 -0.000003433 -0.000001608 24 6 -0.000003052 -0.000003502 -0.000001803 25 6 -0.000002317 -0.000002158 -0.000001096 26 6 0.000000414 0.000000809 0.000000339 27 6 -0.000000644 -0.000000489 -0.000000201 28 6 -0.000001080 0.000000006 -0.000000060 29 6 0.000000479 0.000001179 0.000000370 30 6 0.000001344 0.000002480 0.000001166 31 6 0.000001210 0.000002361 0.000000898 32 1 0.000005140 -0.000005140 -0.000000840 33 1 0.000005505 0.000000981 0.000001292 34 1 -0.000000987 -0.000000785 -0.000000562 35 1 -0.000000082 0.000003786 0.000001333 36 1 -0.000000050 0.000003474 0.000001230 37 1 -0.000000170 0.000000855 0.000000255 38 1 -0.000001015 -0.000001846 -0.000000788 39 1 -0.000003641 -0.000004799 -0.000002284 40 1 -0.000002853 -0.000002105 -0.000001210 41 1 -0.000001603 -0.000001450 -0.000000795 42 1 0.000000280 0.000001323 0.000000528 43 1 0.000002162 0.000003640 0.000001653 44 1 0.000003140 0.000001890 0.000001065 45 1 0.000002353 0.000000005 0.000000436 46 1 -0.000003819 0.000001484 -0.000000185 47 1 -0.000003771 0.000004066 0.000000684 48 1 -0.000003023 0.000002901 0.000000399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006249 RMS 0.000002239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000336 RMS 0.000000076 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 23 DE= -7.28D-12 DEPred=-3.27D-11 R= 2.22D-01 Trust test= 2.22D-01 RLast= 1.39D-04 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00206 0.00277 0.00319 0.00409 0.00594 Eigenvalues --- 0.00870 0.01115 0.01347 0.01681 0.01775 Eigenvalues --- 0.01839 0.01875 0.01907 0.02112 0.02122 Eigenvalues --- 0.02182 0.02191 0.02228 0.02233 0.02237 Eigenvalues --- 0.02247 0.02255 0.02263 0.02269 0.02282 Eigenvalues --- 0.02295 0.02308 0.02313 0.02316 0.02325 Eigenvalues --- 0.02531 0.02670 0.02765 0.03816 0.04525 Eigenvalues --- 0.04970 0.05104 0.05337 0.05538 0.05624 Eigenvalues --- 0.05701 0.05920 0.06075 0.06494 0.06894 Eigenvalues --- 0.07430 0.08057 0.08336 0.09605 0.12805 Eigenvalues --- 0.15324 0.15718 0.15893 0.15963 0.15992 Eigenvalues --- 0.15992 0.16000 0.16001 0.16004 0.16005 Eigenvalues --- 0.16034 0.16104 0.16323 0.16603 0.17226 Eigenvalues --- 0.18994 0.19677 0.20360 0.22027 0.22337 Eigenvalues --- 0.22785 0.23081 0.23268 0.23800 0.23897 Eigenvalues --- 0.24313 0.24355 0.24604 0.24993 0.25039 Eigenvalues --- 0.25078 0.25424 0.25729 0.26069 0.26636 Eigenvalues --- 0.29383 0.29846 0.30867 0.31343 0.32131 Eigenvalues --- 0.33318 0.34249 0.34723 0.34934 0.35035 Eigenvalues --- 0.35065 0.35126 0.35338 0.35836 0.35943 Eigenvalues --- 0.35956 0.35998 0.36026 0.36035 0.36185 Eigenvalues --- 0.36355 0.36445 0.36539 0.36814 0.38208 Eigenvalues --- 0.39047 0.40525 0.41352 0.42212 0.42930 Eigenvalues --- 0.43438 0.44093 0.46112 0.46201 0.46603 Eigenvalues --- 0.47175 0.47406 0.47683 0.47885 0.48316 Eigenvalues --- 0.48866 0.49560 0.50017 0.52415 0.52920 Eigenvalues --- 0.53274 0.53598 0.54691 0.56426 0.60199 Eigenvalues --- 0.65240 0.66995 1.28890 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.18683589D-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= 2.05872433D-03 Quartic linear search produced a step of -0.45157. Iteration 1 RMS(Cart)= 0.00002549 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 -0.00000 0.00000 -0.00000 3.27244 R2 3.23561 0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 0.00000 0.00000 -0.00000 0.00000 2.56298 R4 2.53867 0.00000 -0.00000 0.00000 0.00000 2.53867 R5 2.65388 0.00000 -0.00000 0.00000 -0.00000 2.65388 R6 1.83695 -0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 0.00000 -0.00000 0.00000 -0.00000 2.54840 R8 2.53797 -0.00000 0.00000 -0.00000 0.00000 2.53797 R9 2.72467 0.00000 -0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 -0.00000 0.00000 -0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 0.00000 2.56254 R12 2.49072 -0.00000 -0.00000 0.00000 -0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 0.00000 2.45905 R14 2.60084 -0.00000 -0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 -0.00000 -0.00000 0.00000 -0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 -0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05306 0.00000 0.00000 0.00000 0.00000 2.05306 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 -0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 -0.00000 -0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 0.00000 -0.00000 0.00000 -0.00000 2.83372 R25 2.05928 0.00000 -0.00000 0.00000 -0.00000 2.05928 R26 2.05658 0.00000 -0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 -0.00000 -0.00000 0.00000 0.00000 2.05681 R28 2.05699 0.00000 -0.00000 0.00000 0.00000 2.05699 R29 2.58387 -0.00000 -0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 -0.00000 -0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 -0.00000 -0.00000 0.00000 0.00000 2.69709 R33 2.64321 -0.00000 -0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 0.00000 -0.00000 0.00000 -0.00000 2.64204 R35 2.60992 -0.00000 0.00000 -0.00000 0.00000 2.60992 R36 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 -0.00000 -0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 0.00000 -0.00000 0.00000 0.00000 2.04123 R39 2.64060 -0.00000 -0.00000 0.00000 0.00000 2.64060 R40 2.61231 -0.00000 -0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 0.00000 -0.00000 0.00000 0.00000 2.04143 R42 2.04029 -0.00000 0.00000 -0.00000 0.00000 2.04029 R43 2.62865 -0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 0.00000 -0.00000 0.00000 0.00000 2.62655 R45 2.61249 0.00000 -0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 -0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 0.00000 -0.00000 0.00000 -0.00000 2.62281 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 -0.00000 0.00000 -0.00000 0.00000 2.60844 R51 2.04062 0.00000 -0.00000 0.00000 0.00000 2.04062 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85596 -0.00000 0.00000 -0.00000 0.00000 1.85596 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12652 -0.00000 0.00000 -0.00000 0.00000 2.12652 A5 2.23828 0.00000 -0.00000 0.00000 -0.00000 2.23828 A6 1.78433 -0.00000 -0.00000 -0.00000 -0.00000 1.78433 A7 1.78512 -0.00000 -0.00000 -0.00000 -0.00000 1.78512 A8 1.95843 0.00000 -0.00000 0.00000 -0.00000 1.95843 A9 2.01205 0.00000 0.00000 0.00000 0.00000 2.01205 A10 2.12104 -0.00000 -0.00000 0.00000 -0.00000 2.12104 A11 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A12 1.92748 0.00000 -0.00000 0.00000 -0.00000 1.92748 A13 2.13865 0.00000 -0.00000 0.00000 0.00000 2.13865 A14 2.21698 -0.00000 0.00000 -0.00000 -0.00000 2.21698 A15 1.97194 0.00000 0.00000 0.00000 0.00000 1.97194 A16 1.87898 -0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.88470 -0.00000 -0.00000 0.00000 0.00000 1.88470 A18 1.93174 -0.00000 -0.00000 -0.00000 -0.00000 1.93174 A19 1.89592 -0.00000 -0.00000 0.00000 -0.00000 1.89592 A20 1.89888 0.00000 -0.00000 0.00000 -0.00000 1.89888 A21 1.91451 0.00000 -0.00000 0.00000 0.00000 1.91451 A22 1.92787 -0.00000 0.00000 -0.00000 -0.00000 1.92787 A23 1.86674 0.00000 0.00000 0.00000 0.00000 1.86674 A24 1.90099 -0.00000 -0.00000 0.00000 -0.00000 1.90099 A25 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A26 1.91438 0.00000 -0.00000 0.00000 0.00000 1.91438 A27 1.94144 0.00000 0.00000 -0.00000 -0.00000 1.94144 A28 1.91691 -0.00000 -0.00000 0.00000 -0.00000 1.91691 A29 1.87947 -0.00000 -0.00000 0.00000 0.00000 1.87947 A30 1.91619 -0.00000 0.00000 -0.00000 0.00000 1.91619 A31 1.91199 0.00000 0.00000 0.00000 0.00000 1.91199 A32 1.89700 0.00000 0.00000 -0.00000 0.00000 1.89700 A33 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A34 1.92685 0.00000 -0.00000 0.00000 0.00000 1.92685 A35 1.92851 0.00000 -0.00000 0.00000 -0.00000 1.92851 A36 1.89886 -0.00000 -0.00000 -0.00000 -0.00000 1.89886 A37 1.89673 -0.00000 0.00000 -0.00000 -0.00000 1.89673 A38 1.89439 -0.00000 0.00000 -0.00000 0.00000 1.89439 A39 1.98566 0.00000 0.00000 -0.00000 0.00000 1.98566 A40 2.14989 -0.00000 0.00000 -0.00000 0.00000 2.14989 A41 2.14761 0.00000 -0.00000 0.00000 -0.00000 2.14761 A42 1.92937 0.00000 -0.00000 -0.00000 -0.00000 1.92937 A43 2.10588 0.00000 0.00000 0.00000 0.00000 2.10588 A44 2.24780 -0.00000 -0.00000 -0.00000 -0.00000 2.24780 A45 1.98937 -0.00000 0.00000 0.00000 0.00000 1.98937 A46 2.08545 0.00000 -0.00000 0.00000 0.00000 2.08545 A47 2.20833 -0.00000 -0.00000 -0.00000 -0.00000 2.20833 A48 2.11579 -0.00000 -0.00000 -0.00000 -0.00000 2.11579 A49 2.09186 0.00000 -0.00000 0.00000 -0.00000 2.09186 A50 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 A51 2.10838 -0.00000 -0.00000 -0.00000 -0.00000 2.10838 A52 2.09833 -0.00000 -0.00000 -0.00000 -0.00000 2.09833 A53 2.07639 0.00000 0.00000 0.00000 0.00000 2.07639 A54 2.09019 -0.00000 -0.00000 -0.00000 -0.00000 2.09019 A55 2.10031 -0.00000 0.00000 0.00000 0.00000 2.10031 A56 2.09266 0.00000 -0.00000 0.00000 0.00000 2.09266 A57 2.09374 0.00000 -0.00000 0.00000 -0.00000 2.09374 A58 2.09549 -0.00000 -0.00000 -0.00000 -0.00000 2.09549 A59 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A60 2.09020 0.00000 -0.00000 0.00000 -0.00000 2.09020 A61 2.09272 -0.00000 -0.00000 -0.00000 -0.00000 2.09272 A62 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A63 2.10810 -0.00000 -0.00000 -0.00000 -0.00000 2.10810 A64 2.08179 0.00000 -0.00000 0.00000 -0.00000 2.08179 A65 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A66 2.10319 0.00000 -0.00000 0.00000 0.00000 2.10319 A67 2.13501 -0.00000 0.00000 -0.00000 -0.00000 2.13501 A68 2.04497 0.00000 -0.00000 0.00000 0.00000 2.04497 A69 2.08945 -0.00000 0.00000 -0.00000 -0.00000 2.08945 A70 2.09013 0.00000 -0.00000 0.00000 -0.00000 2.09013 A71 2.10361 0.00000 0.00000 0.00000 0.00000 2.10361 A72 2.06888 -0.00000 0.00000 -0.00000 -0.00000 2.06888 A73 2.07449 -0.00000 0.00000 -0.00000 -0.00000 2.07449 A74 2.13982 0.00000 -0.00000 0.00000 0.00000 2.13982 A75 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 A76 2.09924 0.00000 -0.00000 0.00000 -0.00000 2.09924 A77 2.12099 0.00000 -0.00000 0.00000 0.00000 2.12099 A78 2.07770 -0.00000 -0.00000 0.00000 0.00000 2.07770 A79 2.12204 0.00000 -0.00000 0.00000 0.00000 2.12204 A80 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A81 2.07417 -0.00000 0.00000 -0.00000 0.00000 2.07417 A82 2.05734 0.00000 -0.00000 0.00000 -0.00000 2.05734 A83 2.15148 -0.00000 0.00000 -0.00000 -0.00000 2.15148 A84 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14189 -0.00000 -0.00000 -0.00000 -0.00000 3.14189 D1 0.00036 0.00000 0.00000 0.00000 0.00001 0.00037 D2 3.13328 0.00000 0.00001 0.00000 0.00001 3.13329 D3 0.00539 -0.00000 -0.00000 -0.00000 -0.00001 0.00538 D4 -3.11981 -0.00000 0.00000 -0.00000 -0.00000 -3.11981 D5 1.23306 -0.00000 0.00000 -0.00000 0.00000 1.23306 D6 -0.86259 0.00000 0.00000 -0.00000 0.00000 -0.86258 D7 -2.94504 -0.00000 0.00000 -0.00000 0.00000 -2.94504 D8 0.00640 -0.00000 -0.00000 -0.00000 -0.00000 0.00640 D9 3.07635 -0.00000 -0.00000 -0.00000 -0.00000 3.07635 D10 -0.00823 -0.00000 -0.00000 -0.00000 -0.00000 -0.00823 D11 -3.13780 0.00000 -0.00000 0.00000 0.00000 -3.13780 D12 -3.07232 -0.00000 -0.00000 -0.00000 -0.00000 -3.07232 D13 0.08129 0.00000 -0.00000 0.00000 -0.00000 0.08129 D14 -1.35650 0.00000 -0.00000 0.00001 0.00001 -1.35649 D15 2.78830 0.00000 -0.00000 0.00001 0.00001 2.78831 D16 0.74077 0.00000 -0.00000 0.00001 0.00001 0.74078 D17 1.69922 0.00000 -0.00000 0.00001 0.00001 1.69922 D18 -0.43916 0.00000 -0.00000 0.00001 0.00001 -0.43916 D19 -2.48669 0.00000 -0.00000 0.00001 0.00001 -2.48669 D20 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D21 3.13065 -0.00000 -0.00000 -0.00000 -0.00000 3.13065 D22 -0.00195 -0.00000 -0.00000 -0.00000 -0.00001 -0.00196 D23 -3.13520 0.00000 -0.00000 0.00000 -0.00000 -3.13520 D24 0.00600 0.00000 0.00000 0.00000 0.00000 0.00601 D25 3.13490 0.00000 0.00000 -0.00000 0.00000 3.13490 D26 -0.00603 -0.00000 -0.00000 -0.00000 -0.00001 -0.00604 D27 -3.13897 -0.00000 -0.00001 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0.00534 0.00000 -0.00000 -0.00000 -0.00000 0.00534 D101 3.13375 0.00000 0.00000 0.00000 0.00000 3.13375 D102 -0.01043 0.00000 0.00000 0.00000 0.00000 -0.01043 D103 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D104 3.13706 -0.00000 0.00000 -0.00000 -0.00000 3.13706 D105 0.02911 0.00000 0.00000 -0.00000 -0.00000 0.02911 D106 -3.13400 -0.00000 -0.00000 -0.00000 -0.00000 -3.13400 D107 -3.11849 0.00000 0.00000 0.00000 0.00000 -3.11849 D108 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D109 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D110 -0.00111 0.00000 -0.00000 0.00000 0.00000 -0.00111 D111 0.00276 0.00000 -0.00000 0.00000 0.00000 0.00276 D112 -3.14010 0.00000 -0.00000 0.00000 0.00000 -3.14010 D113 -3.13831 -0.00000 0.00000 0.00000 0.00000 -3.13831 D114 -0.00169 -0.00000 -0.00000 0.00000 -0.00000 -0.00169 D115 0.00455 -0.00000 0.00000 -0.00000 -0.00000 0.00455 D116 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D117 -0.00481 0.00000 -0.00000 0.00000 0.00000 -0.00481 D118 3.13356 -0.00000 -0.00000 -0.00000 -0.00000 3.13355 D119 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D120 -0.00300 -0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D121 3.12212 -0.00000 -0.00000 -0.00000 -0.00000 3.12212 D122 0.00185 0.00000 -0.00000 -0.00000 -0.00000 0.00185 D123 -0.01631 -0.00000 -0.00000 -0.00000 -0.00000 -0.01631 D124 -3.13658 0.00000 0.00000 0.00000 0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.345501D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901829 8.101497 6.704211 2 9 0 -1.704637 11.027355 3.033226 3 9 0 2.317931 9.179434 -0.077764 4 8 0 1.178730 8.316928 4.486461 5 7 0 1.080384 11.284872 4.982755 6 7 0 2.362963 11.070307 5.339914 7 7 0 2.165377 13.019812 4.214710 8 7 0 -0.479052 7.325824 6.511559 9 7 0 3.573585 4.012734 12.031477 10 6 0 2.969488 12.137827 4.858404 11 6 0 0.983831 12.443671 4.310741 12 6 0 0.046607 10.313062 5.239227 13 6 0 0.063796 9.133631 4.237090 14 6 0 -1.256563 8.316972 4.394169 15 6 0 -1.258375 7.086940 3.485873 16 6 0 -1.425890 7.893485 5.822669 17 6 0 -2.170070 7.374682 8.070937 18 6 0 -0.876425 7.028221 7.795201 19 6 0 2.818874 4.523959 11.315274 20 6 0 0.069654 6.386336 8.713028 21 6 0 -0.205977 6.278600 10.080089 22 6 0 0.689053 5.667149 10.935959 23 6 0 1.889060 5.153197 10.434076 24 6 0 2.177849 5.258745 9.070979 25 6 0 1.273021 5.869917 8.223208 26 6 0 0.190195 9.631059 2.809687 27 6 0 1.219918 9.176784 1.992228 28 6 0 1.314263 9.633873 0.690922 29 6 0 0.417203 10.536718 0.151816 30 6 0 -0.612065 11.000268 0.959335 31 6 0 -0.703519 10.541391 2.257940 32 1 0 4.029035 12.287967 4.982948 33 1 0 0.047267 12.817205 3.931505 34 1 0 1.001545 7.861376 5.326700 35 1 0 -2.084781 8.971388 4.123432 36 1 0 -2.727139 7.231325 8.980385 37 1 0 -1.121306 6.686808 10.484322 38 1 0 0.469775 5.590340 11.990847 39 1 0 3.104853 4.860910 8.684465 40 1 0 1.490002 5.946566 7.168342 41 1 0 1.939329 8.473088 2.379006 42 1 0 0.526707 10.868979 -0.869553 43 1 0 -1.338850 11.711797 0.596596 44 1 0 -0.907952 10.830809 5.206106 45 1 0 0.197093 9.919366 6.241628 46 1 0 -0.405988 6.452288 3.720477 47 1 0 -2.172305 6.512820 3.626485 48 1 0 -1.194023 7.384733 2.440865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844589 0.000000 3 F 8.625719 5.410557 0.000000 4 O 4.649278 4.215698 4.782661 0.000000 5 N 5.381014 3.409299 5.619007 3.010759 0.000000 6 N 6.196223 4.676325 5.738350 3.116390 1.348558 7 N 7.487590 4.510298 5.761693 4.812945 2.185662 8 N 2.551202 5.225149 7.394469 2.798490 4.521409 9 N 9.328919 12.571119 13.225172 9.010476 10.429982 10 C 7.360118 5.139247 5.791578 4.236086 2.076466 11 C 6.299328 3.296340 5.629746 4.135078 1.343035 12 C 3.966167 2.905771 5.891894 2.415142 1.441834 13 C 3.993359 2.857067 4.868387 1.404375 2.493452 14 C 2.844227 3.065797 5.789563 2.437041 3.823112 15 C 3.753394 3.991355 5.465163 2.907495 5.033198 16 C 1.731699 4.204739 7.105278 2.957837 4.299810 17 C 1.712212 6.239966 9.476319 4.995073 5.949109 18 C 2.538590 6.273390 8.764429 4.102706 5.464251 19 C 8.172339 11.460743 12.317700 7.981816 9.425131 20 C 3.975781 7.546344 9.493902 4.777143 6.239564 21 C 4.689043 8.628727 10.861258 6.112354 7.259497 22 C 6.060377 9.844528 11.674394 6.989788 8.194668 23 C 6.749591 10.109053 11.264693 6.774060 8.244288 24 C 6.283785 9.208964 9.954443 5.600761 7.364252 25 C 4.971587 7.899464 8.997271 4.467666 6.313428 26 C 5.202642 2.364317 3.615053 2.348555 2.872239 27 C 6.351994 3.614043 2.343183 2.638607 3.661524 28 C 7.502217 4.067178 1.343407 4.019805 4.604382 29 C 7.738227 3.611849 2.346847 4.929152 4.933307 30 C 6.830044 2.344242 3.602206 4.779945 4.374162 31 C 5.527655 1.356269 4.054578 3.668433 3.340613 32 H 8.278053 6.185916 6.180750 4.913237 3.114602 33 H 6.214738 2.660758 5.870564 4.673401 2.126147 34 H 4.146266 4.754668 5.716501 0.972072 3.441633 35 H 2.843360 2.357978 6.089106 3.348225 4.013591 36 H 2.443089 7.129099 10.549783 6.052247 6.849052 37 H 4.411445 8.642884 11.384165 6.627352 7.500458 38 H 6.754417 10.701783 12.725905 8.015779 9.050629 39 H 7.106549 9.648457 9.800284 5.768644 7.685598 40 H 4.913992 7.288300 7.977654 3.592769 5.782913 41 H 6.502483 4.497863 2.584180 2.245944 3.927267 42 H 8.762175 4.498407 2.586498 5.968667 5.893135 43 H 7.264994 2.557230 4.498852 5.744074 5.027260 44 H 3.697162 2.322658 6.407233 3.345403 2.051716 45 H 3.622423 3.890766 6.706726 2.571387 2.056592 46 H 4.225137 4.805210 5.411442 2.564165 5.211191 47 H 3.539561 4.577303 6.402696 3.901769 5.932279 48 H 4.648276 3.725629 4.679559 3.268548 5.181237 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844683 6.685059 0.000000 9 N 9.800610 12.008844 7.607228 0.000000 10 C 1.318834 1.356036 6.146602 10.855185 0.000000 11 C 2.201665 1.318032 5.759860 11.721659 2.082381 12 C 2.439070 3.586825 3.289185 9.913040 3.466702 13 C 3.202047 4.418093 2.955682 9.964672 4.225432 14 C 4.645025 5.818812 2.463786 10.009259 5.716114 15 C 5.693748 6.888559 3.133558 10.287173 6.728308 16 C 4.967963 6.462349 1.301273 8.865905 6.185758 17 C 6.454806 8.095312 2.300780 7.744556 7.708630 18 C 5.732411 7.613911 1.376303 6.844106 7.037322 19 C 8.875103 11.091645 6.465481 1.159261 9.984230 20 C 6.211018 8.284317 2.455642 5.378069 7.506451 21 C 7.213125 9.244994 3.729028 4.819456 8.466411 22 C 7.956872 10.070569 4.867338 3.501110 9.165518 23 C 7.822228 10.031973 5.070937 2.586498 9.002249 24 C 6.908644 9.155198 4.228779 3.502166 8.105199 25 C 6.045280 8.245323 2.849415 4.821269 7.313454 26 C 3.632410 4.166422 4.412012 11.316108 4.266802 27 C 4.012354 4.538963 5.170774 11.532289 4.477024 28 C 4.977574 4.960450 6.513285 12.857291 5.135900 29 C 5.566602 5.072374 7.180491 13.915871 5.588353 30 C 5.295769 4.731829 6.659311 13.745458 5.415192 31 C 4.379684 4.266390 5.336996 12.507558 4.775145 32 H 2.094259 2.144530 6.876217 10.879737 1.077355 33 H 3.224549 2.146542 6.090070 12.472497 3.140075 34 H 3.485810 5.403748 1.970501 8.147482 4.730765 35 H 5.066332 5.870427 3.315026 10.915243 6.009340 36 H 7.341658 8.952929 3.340348 7.705038 8.574150 37 H 7.603955 9.498276 4.074761 5.620175 8.837373 38 H 8.823214 10.887627 5.825356 3.481972 9.999494 39 H 7.091758 9.350348 4.862272 3.484480 8.222566 40 H 5.509803 7.694860 2.492165 5.633037 6.771736 41 H 3.961312 4.908524 4.923695 10.758055 4.543012 42 H 6.478414 5.758564 8.249019 14.924079 6.355049 43 H 6.050949 5.203965 7.413690 14.634346 6.075054 44 H 3.282400 3.901275 3.764715 10.637481 4.106548 45 H 2.613187 4.194675 2.693788 8.933720 3.810650 46 H 5.622789 7.070258 2.925498 9.532111 6.709252 47 H 6.653960 7.842349 3.442635 10.483776 7.719868 48 H 5.885583 6.796044 4.133426 11.228549 6.765444 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436315 1.547783 0.000000 14 C 4.696379 2.529180 1.560433 0.000000 15 C 5.865362 3.896806 2.549785 1.529047 0.000000 16 C 5.366273 2.891887 2.504234 1.499542 2.477739 17 C 7.055553 4.643955 4.773096 3.903976 4.683674 18 C 6.702919 4.263236 4.239921 3.656830 4.326620 19 C 10.730923 8.838412 8.884831 8.882445 9.191972 20 C 7.543683 5.242805 5.251827 4.913120 5.438534 21 C 8.526965 6.306713 6.508811 6.130936 6.726413 22 C 9.481648 7.379024 7.568506 7.321338 7.830202 23 C 9.563769 7.550185 7.588022 7.508988 7.869132 24 C 8.701075 6.691086 6.546025 6.559001 6.807594 25 C 7.655408 5.490881 5.291805 5.200809 5.507400 26 C 3.285393 2.527530 1.516868 2.516051 3.004684 27 C 4.012953 3.634665 2.525448 3.555497 3.569364 28 C 4.594262 4.770255 3.793313 4.696532 4.573520 29 C 4.610228 5.105792 4.333938 5.072113 5.081778 30 C 3.982740 4.384470 3.832075 4.406080 4.702685 31 C 3.267999 3.082677 2.547076 3.133268 3.707953 32 H 3.122399 4.452602 5.121452 6.637244 7.566282 33 H 1.077265 2.825043 3.696265 4.708091 5.893999 34 H 4.693604 2.632551 1.919702 2.485203 3.015896 35 H 4.637696 2.754615 2.157689 1.089726 2.154199 36 H 7.921201 5.584535 5.822966 4.937064 5.689269 37 H 8.699781 6.482651 6.813172 6.306005 7.011218 38 H 10.306136 8.250306 8.534663 8.253744 8.806866 39 H 9.007023 7.137822 6.876287 7.026589 7.142711 40 H 7.115790 4.987100 4.558913 4.567108 4.734406 41 H 4.517755 3.892141 2.721473 3.781399 3.656756 42 H 5.433605 6.152782 5.413273 6.115518 6.038217 43 H 4.441324 5.042814 4.676275 5.094425 5.453779 44 H 2.642319 1.086435 2.182589 2.664610 4.135039 45 H 3.274049 1.087406 2.157156 2.844976 4.211320 46 H 6.178728 4.173370 2.770773 2.157402 1.088295 47 H 6.753103 4.686827 3.498805 2.163998 1.088418 48 H 5.816558 4.236166 2.804849 2.165266 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598629 5.684846 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713986 3.015916 2.496426 3.708662 1.398727 22 C 5.964502 4.393017 3.763986 2.446815 2.417086 23 C 6.305803 5.195764 4.257615 1.427237 2.791573 24 C 5.520897 4.937780 3.753298 2.446975 2.417452 25 C 4.140234 3.760636 2.478906 3.709735 1.398107 26 C 3.835225 6.192159 5.724316 10.263403 6.737372 27 C 4.829020 7.189597 6.533413 10.541567 7.367419 28 C 6.072250 8.468126 7.877774 11.884946 8.743554 29 C 6.522442 8.910945 8.509076 12.905197 9.520547 30 C 5.828072 8.133089 7.910507 12.686977 9.048362 31 C 4.498946 6.780100 6.559994 11.430313 7.715597 32 H 7.054985 8.491464 7.722516 10.091713 8.026172 33 H 5.476287 7.188361 7.020947 11.444640 8.013709 34 H 2.477792 4.222185 3.211607 7.092535 3.809380 35 H 2.117408 4.259054 4.326420 9.774869 5.691087 36 H 3.478919 1.076091 2.207046 6.598469 2.933860 37 H 4.824920 2.719835 2.721745 4.570932 2.155494 38 H 6.851602 5.051569 4.634997 2.666802 3.396735 39 H 6.157436 5.875396 4.619372 2.667673 3.397083 40 H 3.755496 4.031169 2.676361 4.581131 2.144024 41 H 4.849685 7.105754 6.273060 9.809491 6.926041 42 H 7.579712 9.970711 9.581136 13.927790 10.589090 43 H 6.472938 8.681433 8.600561 13.558825 9.809224 44 H 3.045699 4.663155 4.600444 9.538738 5.745220 45 H 2.629410 3.927499 3.453224 7.856592 4.313509 46 H 2.745260 4.784276 4.142027 8.473437 5.015590 47 H 2.699369 4.527247 4.395809 9.380027 5.560152 48 H 3.427709 5.714060 5.375583 10.150986 6.475624 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397344 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015901 9.055260 9.003815 7.891240 6.680188 27 C 8.708969 9.622353 9.375596 8.147232 7.054312 28 C 10.085903 11.003934 10.739455 9.492781 8.420476 29 C 10.820838 11.835723 11.699296 10.512295 9.362630 30 C 10.278483 11.387189 11.411160 10.322183 9.090539 31 C 8.922160 10.050149 10.129329 9.089892 7.830313 32 H 8.945875 9.509419 9.230343 8.339595 7.699758 33 H 8.979008 10.029833 10.218251 9.385302 8.257481 34 H 5.153445 6.031257 5.848692 4.709247 3.525531 35 H 6.801674 8.063663 8.378199 7.512120 6.140205 36 H 2.910891 4.235715 5.266985 5.287550 4.292788 37 H 1.080678 2.126283 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290042 9.091640 8.712540 7.427745 6.432353 42 H 11.895506 12.901763 12.739631 11.533220 10.403168 43 H 10.988160 12.147122 12.256045 11.217139 9.955634 44 H 6.706049 7.876866 8.209155 7.450322 6.202419 45 H 5.305792 6.352961 6.569303 5.800863 4.634902 46 H 6.365126 7.340213 7.212994 6.060415 4.840745 47 H 6.750578 7.894994 8.042795 7.080894 5.780438 48 H 7.781871 8.869199 8.853055 7.736134 6.466566 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783544 2.376935 1.387933 0.000000 31 C 1.389911 2.373260 2.711196 2.385750 1.380329 32 H 5.149652 5.149273 5.730244 6.281086 6.275941 33 H 3.380891 4.288189 4.715958 4.429844 3.545387 34 H 3.182047 3.591197 4.972925 5.854771 5.615181 35 H 2.708617 3.937671 4.875912 4.948123 4.036924 36 H 7.235127 8.258233 9.529972 9.937613 9.111296 37 H 8.323981 9.154069 10.513224 11.133261 10.468555 38 H 10.034902 10.648835 12.031277 12.830903 12.334178 39 H 8.109412 8.183263 9.480724 10.594544 10.544421 40 H 5.853448 6.107324 7.455474 8.452930 8.277098 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396152 2.140283 1.079621 2.158441 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896229 4.194358 5.172792 5.233390 4.260437 45 H 3.444036 4.433397 5.669208 6.124981 5.452129 46 H 3.359994 3.612934 4.718045 5.485942 5.324518 47 H 3.996496 4.612448 5.524008 5.913598 5.448415 48 H 2.664221 3.039709 3.796371 4.215543 3.950405 31 32 33 34 35 31 C 0.000000 32 H 5.733522 0.000000 33 H 2.922983 4.152120 0.000000 34 H 4.416674 5.373879 5.236168 0.000000 35 H 2.802294 7.008368 4.401452 3.493621 0.000000 36 H 7.761626 9.337827 8.024373 5.258275 5.199080 37 H 9.094268 9.389575 9.049129 5.699752 6.827042 38 H 10.982668 10.326528 10.833240 7.060541 8.936076 39 H 9.384657 8.349642 9.759205 4.970039 8.039362 40 H 7.073613 7.171890 7.730736 2.701246 5.585704 41 H 3.358151 5.069585 4.986131 3.153178 4.414157 42 H 3.376682 6.966463 5.203422 6.903962 5.945639 43 H 2.129216 6.956022 3.776885 6.532769 4.528226 44 H 2.969383 5.152374 2.546138 3.532457 2.452459 45 H 4.131318 4.677428 3.708987 2.391561 3.254592 46 H 4.352964 7.437635 6.384523 2.558637 3.053945 47 H 4.501070 8.581896 6.690651 3.844822 2.509815 48 H 3.199772 7.601594 5.768410 3.657287 2.478297 36 37 38 39 40 36 H 0.000000 37 H 2.266500 0.000000 38 H 4.687854 2.450184 0.000000 39 H 6.302266 4.943056 4.290438 0.000000 40 H 4.766380 4.285162 4.942096 2.466784 0.000000 41 H 8.179004 8.846153 10.141859 7.359694 5.433502 42 H 10.992785 12.211346 13.901696 11.576830 9.474483 43 H 9.606763 11.093465 13.060333 11.493249 9.188478 44 H 5.523668 6.714002 8.682935 7.990073 5.784149 45 H 4.824674 5.494366 7.201968 6.325385 4.279434 46 H 5.801833 6.805606 8.361156 6.284875 3.967152 47 H 5.430316 6.940086 8.820096 7.494021 5.126195 48 H 6.718579 8.074007 9.858511 7.989528 5.623286 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653853 6.242862 4.712684 0.000000 45 H 4.477383 7.181874 6.118686 1.767529 0.000000 46 H 3.373972 6.437814 6.187997 4.650860 4.329034 47 H 4.722752 6.817268 6.074886 4.768523 4.904852 48 H 3.317565 5.104875 4.705931 4.427621 4.775497 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390040 0.0703933 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4041871938 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3643420553 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000026 0.000007 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2531. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2788 1513. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 41. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3096 1487. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000038 0.000004455 0.000001669 2 9 0.000002399 0.000003507 0.000001607 3 9 -0.000001650 -0.000001486 -0.000000896 4 8 -0.000000526 -0.000001259 -0.000000478 5 7 0.000003413 -0.000000838 0.000000266 6 7 0.000003929 -0.000003079 -0.000000400 7 7 0.000005935 -0.000002596 0.000000085 8 7 -0.000001256 0.000001102 -0.000000113 9 7 -0.000003418 -0.000006215 -0.000002855 10 6 0.000004626 -0.000003240 -0.000000232 11 6 0.000005095 -0.000000693 0.000000749 12 6 0.000002475 0.000000213 0.000000594 13 6 -0.000000057 0.000001008 0.000000323 14 6 -0.000000683 0.000002626 0.000000618 15 6 -0.000003096 0.000002864 0.000000528 16 6 -0.000000595 0.000002082 0.000000724 17 6 -0.000000605 0.000002827 0.000000778 18 6 -0.000001088 0.000001221 0.000000463 19 6 -0.000002455 -0.000005276 -0.000001930 20 6 -0.000001483 -0.000000437 -0.000000366 21 6 -0.000000999 -0.000000424 -0.000000272 22 6 -0.000001635 -0.000001821 -0.000000937 23 6 -0.000002509 -0.000003437 -0.000001623 24 6 -0.000002925 -0.000003484 -0.000001950 25 6 -0.000002348 -0.000002077 -0.000001178 26 6 0.000000425 0.000000836 0.000000448 27 6 -0.000000613 -0.000000526 -0.000000240 28 6 -0.000001026 -0.000000005 -0.000000142 29 6 0.000000446 0.000001172 0.000000410 30 6 0.000001356 0.000002482 0.000001162 31 6 0.000001152 0.000002494 0.000000909 32 1 0.000005131 -0.000005182 -0.000000847 33 1 0.000005427 0.000000962 0.000001285 34 1 -0.000000996 -0.000000860 -0.000000494 35 1 -0.000000064 0.000003805 0.000001328 36 1 -0.000000062 0.000003426 0.000001153 37 1 -0.000000163 0.000000761 0.000000241 38 1 -0.000001029 -0.000001894 -0.000000760 39 1 -0.000003591 -0.000004777 -0.000002283 40 1 -0.000002818 -0.000002058 -0.000001240 41 1 -0.000001588 -0.000001484 -0.000000778 42 1 0.000000275 0.000001321 0.000000529 43 1 0.000002176 0.000003632 0.000001654 44 1 0.000003175 0.000001869 0.000001133 45 1 0.000002397 0.000000012 0.000000458 46 1 -0.000003794 0.000001486 -0.000000171 47 1 -0.000003760 0.000004080 0.000000693 48 1 -0.000003036 0.000002907 0.000000378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006215 RMS 0.000002237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000344 RMS 0.000000085 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 24 DE= 1.82D-11 DEPred=-2.35D-11 R=-7.76D-01 Trust test=-7.76D-01 RLast= 7.30D-05 DXMaxT set to 5.30D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00184 0.00242 0.00346 0.00394 0.00618 Eigenvalues --- 0.00875 0.01118 0.01352 0.01681 0.01770 Eigenvalues --- 0.01838 0.01872 0.01919 0.02110 0.02122 Eigenvalues --- 0.02182 0.02191 0.02227 0.02233 0.02238 Eigenvalues --- 0.02250 0.02255 0.02264 0.02270 0.02281 Eigenvalues --- 0.02297 0.02310 0.02315 0.02321 0.02333 Eigenvalues --- 0.02536 0.02659 0.02780 0.03836 0.04536 Eigenvalues --- 0.04964 0.05094 0.05339 0.05539 0.05628 Eigenvalues --- 0.05702 0.05931 0.06119 0.06504 0.06892 Eigenvalues --- 0.07443 0.08210 0.08367 0.09614 0.12809 Eigenvalues --- 0.15359 0.15718 0.15891 0.15967 0.15992 Eigenvalues --- 0.15996 0.16000 0.16001 0.16004 0.16005 Eigenvalues --- 0.16034 0.16104 0.16344 0.16624 0.17245 Eigenvalues --- 0.18988 0.19655 0.20263 0.22029 0.22321 Eigenvalues --- 0.22782 0.23072 0.23218 0.23808 0.23907 Eigenvalues --- 0.24251 0.24360 0.24604 0.24993 0.25043 Eigenvalues --- 0.25080 0.25423 0.25747 0.26128 0.26685 Eigenvalues --- 0.29393 0.29859 0.30875 0.31393 0.32169 Eigenvalues --- 0.33286 0.34209 0.34708 0.34933 0.35034 Eigenvalues --- 0.35070 0.35127 0.35348 0.35836 0.35943 Eigenvalues --- 0.35957 0.35998 0.36029 0.36038 0.36179 Eigenvalues --- 0.36358 0.36445 0.36523 0.36795 0.38244 Eigenvalues --- 0.39058 0.40459 0.41423 0.42218 0.42931 Eigenvalues --- 0.43411 0.44171 0.46110 0.46144 0.46650 Eigenvalues --- 0.47208 0.47447 0.47729 0.47932 0.48350 Eigenvalues --- 0.48868 0.49590 0.50023 0.52459 0.53069 Eigenvalues --- 0.53271 0.53625 0.54673 0.56419 0.60198 Eigenvalues --- 0.65254 0.67038 1.28923 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.23772624D-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: 0.33528 0.66472 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001729 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 -0.00000 -0.00000 0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 -0.00000 0.00000 -0.00000 2.56298 R4 2.53867 0.00000 -0.00000 0.00000 0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65388 R6 1.83695 -0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54840 0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 0.00000 -0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 0.00000 -0.00000 0.00000 0.00000 2.72467 R10 2.49224 0.00000 0.00000 -0.00000 0.00000 2.49224 R11 2.56254 -0.00000 -0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 -0.00000 0.00000 -0.00000 0.00000 2.49072 R13 2.45905 -0.00000 -0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 0.00000 0.00000 -0.00000 0.00000 2.60084 R15 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 -0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05306 0.00000 -0.00000 0.00000 0.00000 2.05307 R20 2.05490 0.00000 -0.00000 0.00000 0.00000 2.05490 R21 2.94879 -0.00000 -0.00000 0.00000 -0.00000 2.94879 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 -0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 0.00000 0.00000 -0.00000 0.00000 2.05658 R27 2.05681 -0.00000 -0.00000 0.00000 0.00000 2.05681 R28 2.05699 0.00000 -0.00000 0.00000 0.00000 2.05699 R29 2.58387 0.00000 0.00000 -0.00000 0.00000 2.58387 R30 2.03352 -0.00000 -0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 0.00000 -0.00000 0.00000 0.00000 2.69709 R33 2.64321 0.00000 0.00000 -0.00000 0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 -0.00000 -0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 -0.00000 -0.00000 0.00000 -0.00000 2.04219 R37 2.64295 0.00000 0.00000 -0.00000 0.00000 2.64295 R38 2.04123 0.00000 -0.00000 0.00000 0.00000 2.04123 R39 2.64060 0.00000 -0.00000 0.00000 0.00000 2.64060 R40 2.61231 -0.00000 0.00000 -0.00000 0.00000 2.61231 R41 2.04143 0.00000 -0.00000 0.00000 0.00000 2.04143 R42 2.04029 0.00000 -0.00000 0.00000 -0.00000 2.04029 R43 2.62865 0.00000 0.00000 -0.00000 0.00000 2.62865 R44 2.62655 0.00000 -0.00000 0.00000 0.00000 2.62655 R45 2.61249 0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 -0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.047628D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901835 8.101484 6.704207 2 9 0 -1.704631 11.027362 3.033234 3 9 0 2.317921 9.179430 -0.077771 4 8 0 1.178727 8.316920 4.486456 5 7 0 1.080393 11.284865 4.982753 6 7 0 2.362974 11.070293 5.339901 7 7 0 2.165387 13.019804 4.214709 8 7 0 -0.479053 7.325827 6.511560 9 7 0 3.573590 4.012754 12.031485 10 6 0 2.969500 12.137812 4.858391 11 6 0 0.983840 12.443668 4.310746 12 6 0 0.046615 10.313058 5.239228 13 6 0 0.063796 9.133628 4.237089 14 6 0 -1.256566 8.316974 4.394169 15 6 0 -1.258384 7.086943 3.485872 16 6 0 -1.425892 7.893484 5.822669 17 6 0 -2.170076 7.374671 8.070934 18 6 0 -0.876429 7.028217 7.795201 19 6 0 2.818878 4.523974 11.315281 20 6 0 0.069652 6.386337 8.713028 21 6 0 -0.205992 6.278577 10.080085 22 6 0 0.689040 5.667131 10.935957 23 6 0 1.889062 5.153208 10.434080 24 6 0 2.177863 5.258779 9.070988 25 6 0 1.273034 5.869946 8.223216 26 6 0 0.190194 9.631059 2.809687 27 6 0 1.219913 9.176781 1.992224 28 6 0 1.314257 9.633871 0.690919 29 6 0 0.417200 10.536722 0.151817 30 6 0 -0.612064 11.000275 0.959339 31 6 0 -0.703518 10.541395 2.257944 32 1 0 4.029049 12.287948 4.982928 33 1 0 0.047275 12.817208 3.931520 34 1 0 1.001543 7.861370 5.326696 35 1 0 -2.084782 8.971393 4.123435 36 1 0 -2.727146 7.231310 8.980380 37 1 0 -1.121333 6.686762 10.484314 38 1 0 0.469752 5.590303 11.990841 39 1 0 3.104879 4.860966 8.684479 40 1 0 1.490025 5.946612 7.168352 41 1 0 1.939321 8.473080 2.378999 42 1 0 0.526703 10.868984 -0.869552 43 1 0 -1.338847 11.711808 0.596604 44 1 0 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6.239969 9.476321 4.995077 5.949120 18 C 2.538591 6.273389 8.764432 4.102708 5.464253 19 C 8.172340 11.460737 12.317705 7.981816 9.425119 20 C 3.975781 7.546341 9.493905 4.777145 6.239561 21 C 4.689042 8.628731 10.861267 6.112363 7.259511 22 C 6.060377 9.844530 11.674403 6.989795 8.194676 23 C 6.749592 10.109048 11.264697 6.774060 8.244278 24 C 6.283786 9.208952 9.954442 5.600753 7.364225 25 C 4.971588 7.899452 8.997269 4.467656 6.313403 26 C 5.202646 2.364317 3.615052 2.348555 2.872237 27 C 6.351996 3.614043 2.343183 2.638607 3.661523 28 C 7.502218 4.067178 1.343407 4.019805 4.604380 29 C 7.738229 3.611850 2.346847 4.929152 4.933305 30 C 6.830047 2.344242 3.602206 4.779945 4.374159 31 C 5.527660 1.356269 4.054578 3.668433 3.340610 32 H 8.278070 6.185909 6.180737 4.913236 3.114602 33 H 6.214748 2.660759 5.870577 4.673407 2.126148 34 H 4.146270 4.754667 5.716502 0.972072 3.441632 35 H 2.843361 2.357979 6.089106 3.348225 4.013591 36 H 2.443088 7.129102 10.549785 6.052251 6.849064 37 H 4.411444 8.642896 11.384178 6.627367 7.500488 38 H 6.754416 10.701789 12.725917 8.015790 9.050647 39 H 7.106550 9.648440 9.800278 5.768629 7.685557 40 H 4.913995 7.288282 7.977645 3.592747 5.782869 41 H 6.502485 4.497863 2.584180 2.245944 3.927267 42 H 8.762177 4.498407 2.586498 5.968667 5.893132 43 H 7.264997 2.557230 4.498852 5.744074 5.027257 44 H 3.697175 2.322659 6.407234 3.345404 2.051716 45 H 3.622440 3.890766 6.706725 2.571387 2.056592 46 H 4.225128 4.805211 5.411444 2.564165 5.211192 47 H 3.539549 4.577302 6.402695 3.901768 5.932279 48 H 4.648270 3.725631 4.679557 3.268546 5.181235 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844680 6.685055 0.000000 9 N 9.800599 12.008829 7.607229 0.000000 10 C 1.318834 1.356036 6.146600 10.855173 0.000000 11 C 2.201665 1.318032 5.759856 11.721644 2.082381 12 C 2.439070 3.586825 3.289180 9.913029 3.466703 13 C 3.202044 4.418094 2.955681 9.964669 4.225430 14 C 4.645023 5.818812 2.463786 10.009261 5.716112 15 C 5.693745 6.888559 3.133563 10.287183 6.728305 16 C 4.967966 6.462351 1.301273 8.865906 6.185760 17 C 6.454820 8.095322 2.300780 7.744556 7.708644 18 C 5.732417 7.613913 1.376304 6.844106 7.037328 19 C 8.875094 11.091632 6.465482 1.159261 9.984219 20 C 6.211019 8.284315 2.455643 5.378069 7.506451 21 C 7.213146 9.245011 3.729030 4.819456 8.466432 22 C 7.956887 10.070579 4.867340 3.501111 9.165534 23 C 7.822222 10.031963 5.070938 2.586498 9.002242 24 C 6.908616 9.155169 4.228778 3.502167 8.105169 25 C 6.045253 8.245295 2.849414 4.821269 7.313426 26 C 3.632403 4.166422 4.412012 11.316107 4.266796 27 C 4.012346 4.538964 5.170775 11.532291 4.477017 28 C 4.977565 4.960450 6.513286 12.857294 5.135892 29 C 5.566593 5.072372 7.180491 13.915871 5.588343 30 C 5.295760 4.731825 6.659310 13.745456 5.415183 31 C 4.379677 4.266387 5.336995 12.507555 4.775138 32 H 2.094259 2.144530 6.876216 10.879726 1.077355 33 H 3.224549 2.146542 6.090065 12.472480 3.140075 34 H 3.485808 5.403748 1.970501 8.147482 4.730764 35 H 5.066330 5.870426 3.315026 10.915243 6.009338 36 H 7.341675 8.952942 3.340348 7.705039 8.574167 37 H 7.603994 9.498310 4.074764 5.620175 8.837413 38 H 8.823241 10.887649 5.825358 3.481972 9.999523 39 H 7.091711 9.350301 4.862271 3.484480 8.222516 40 H 5.509753 7.694814 2.492163 5.633037 6.771686 41 H 3.961305 4.908527 4.923697 10.758059 4.543008 42 H 6.478404 5.758561 8.249019 14.924080 6.355039 43 H 6.050941 5.203960 7.413689 14.634342 6.075045 44 H 3.282400 3.901275 3.764708 10.637468 4.106548 45 H 2.613189 4.194675 2.693782 8.933706 3.810651 46 H 5.622787 7.070260 2.925503 9.532122 6.709252 47 H 6.653958 7.842348 3.442642 10.483791 7.719866 48 H 5.885577 6.796043 4.133429 11.228558 6.765438 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436317 1.547783 0.000000 14 C 4.696379 2.529180 1.560433 0.000000 15 C 5.865363 3.896806 2.549785 1.529047 0.000000 16 C 5.366274 2.891888 2.504234 1.499542 2.477739 17 C 7.055560 4.643963 4.773100 3.903976 4.683670 18 C 6.702920 4.263236 4.239922 3.656831 4.326622 19 C 10.730909 8.838402 8.884829 8.882447 9.191981 20 C 7.543679 5.242800 5.251826 4.913121 5.438538 21 C 8.526976 6.306722 6.508818 6.130938 6.726414 22 C 9.481655 7.379029 7.568511 7.321341 7.830204 23 C 9.563758 7.550176 7.588020 7.508989 7.869140 24 C 8.701048 6.691064 6.546016 6.559001 6.807607 25 C 7.655382 5.490859 5.291794 5.200809 5.507412 26 C 3.285396 2.527530 1.516868 2.516051 3.004684 27 C 4.012958 3.634665 2.525448 3.555496 3.569364 28 C 4.594267 4.770254 3.793312 4.696532 4.573520 29 C 4.610230 5.105792 4.333938 5.072113 5.081779 30 C 3.982741 4.384469 3.832075 4.406080 4.702686 31 C 3.267999 3.082676 2.547075 3.133268 3.707954 32 H 3.122399 4.452602 5.121449 6.637242 7.566279 33 H 1.077265 2.825044 3.696270 4.708094 5.894004 34 H 4.693605 2.632549 1.919702 2.485204 3.015898 35 H 4.637696 2.754616 2.157689 1.089726 2.154199 36 H 7.921210 5.584544 5.822970 4.937064 5.689264 37 H 8.699808 6.482673 6.813186 6.306008 7.011214 38 H 10.306151 8.250317 8.534672 8.253746 8.806866 39 H 9.006982 7.137789 6.876271 7.026588 7.142728 40 H 7.115748 4.987063 4.558893 4.567107 4.734424 41 H 4.517761 3.892141 2.721474 3.781399 3.656756 42 H 5.433607 6.152782 5.413272 6.115518 6.038218 43 H 4.441323 5.042813 4.676275 5.094425 5.453780 44 H 2.642318 1.086435 2.182589 2.664609 4.135039 45 H 3.274049 1.087406 2.157156 2.844977 4.211320 46 H 6.178732 4.173370 2.770774 2.157402 1.088295 47 H 6.753104 4.686827 3.498805 2.163998 1.088418 48 H 5.816559 4.236166 2.804848 2.165266 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598630 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713987 3.015914 2.496426 3.708662 1.398727 22 C 5.964503 4.393017 3.763987 2.446815 2.417087 23 C 6.305803 5.195764 4.257615 1.427237 2.791573 24 C 5.520897 4.937782 3.753298 2.446975 2.417452 25 C 4.140234 3.760637 2.478907 3.709736 1.398107 26 C 3.835226 6.192162 5.724318 10.263402 6.737373 27 C 4.829021 7.189599 6.533415 10.541569 7.367421 28 C 6.072250 8.468127 7.877776 11.884949 8.743556 29 C 6.522442 8.910947 8.509077 12.905197 9.520548 30 C 5.828073 8.133091 7.910507 12.686976 9.048362 31 C 4.498947 6.780102 6.559995 11.430310 7.715596 32 H 7.054988 8.491479 7.722523 10.091704 8.026175 33 H 5.476287 7.188366 7.020945 11.444625 8.013703 34 H 2.477794 4.222190 3.211610 7.092535 3.809382 35 H 2.117408 4.259054 4.326420 9.774868 5.691087 36 H 3.478919 1.076091 2.207046 6.598470 2.933861 37 H 4.824922 2.719832 2.721746 4.570932 2.155494 38 H 6.851603 5.051568 4.634997 2.666802 3.396735 39 H 6.157435 5.875398 4.619373 2.667673 3.397083 40 H 3.755495 4.031172 2.676362 4.581131 2.144024 41 H 4.849686 7.105756 6.273063 9.809495 6.926044 42 H 7.579712 9.970713 9.581138 13.927791 10.589092 43 H 6.472938 8.681434 8.600561 13.558822 9.809223 44 H 3.045699 4.663160 4.600442 9.538726 5.745213 45 H 2.629413 3.927510 3.453225 7.856579 4.313503 46 H 2.745259 4.784271 4.142027 8.473447 5.015595 47 H 2.699369 4.527241 4.395811 9.380041 5.560159 48 H 3.427709 5.714057 5.375584 10.150994 6.475628 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782291 2.404397 1.382375 0.000000 26 C 8.015908 9.055265 9.003815 7.891233 6.680180 27 C 8.708977 9.622360 9.375598 8.147227 7.054306 28 C 10.085911 11.003941 10.739458 9.492777 8.420471 29 C 10.820845 11.835729 11.699297 10.512290 9.362624 30 C 10.278489 11.387194 11.411159 10.322176 9.090532 31 C 8.922166 10.050153 10.129326 9.089883 7.830304 32 H 8.945900 9.509439 9.230337 8.339565 7.699730 33 H 8.979015 10.029836 10.218238 9.385276 8.257457 34 H 5.153453 6.031264 5.848693 4.709239 3.525522 35 H 6.801675 8.063664 8.378199 7.512119 6.140204 36 H 2.910889 4.235713 5.266985 5.287552 4.292791 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398984 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290051 9.091649 8.712544 7.427742 6.432349 42 H 11.895513 12.901769 12.739632 11.533216 10.403164 43 H 10.988165 12.147126 12.256043 11.217131 9.955626 44 H 6.706054 7.876867 8.209143 7.450300 6.202397 45 H 5.305802 6.352965 6.569291 5.800836 4.634875 46 H 6.365126 7.340216 7.213004 6.060430 4.840760 47 H 6.750577 7.894996 8.042807 7.080914 5.780458 48 H 7.781871 8.869202 8.853062 7.736144 6.466576 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711196 2.385750 1.380329 32 H 5.149645 5.149264 5.730232 6.281073 6.275930 33 H 3.380900 4.288200 4.715970 4.429855 3.545396 34 H 3.182047 3.591197 4.972925 5.854771 5.615181 35 H 2.708617 3.937671 4.875911 4.948123 4.036925 36 H 7.235130 8.258235 9.529974 9.937615 9.111298 37 H 8.323995 9.154082 10.513237 11.133273 10.468567 38 H 10.034912 10.648845 12.031288 12.830913 12.334186 39 H 8.109399 8.183253 9.480715 10.594534 10.544409 40 H 5.853432 6.107312 7.455463 8.452919 8.277084 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158441 43 H 3.400767 3.862819 3.371301 2.159251 1.079847 44 H 2.896230 4.194359 5.172793 5.233391 4.260438 45 H 3.444036 4.433396 5.669207 6.124980 5.452128 46 H 3.359996 3.612936 4.718047 5.485944 5.324521 47 H 3.996496 4.612448 5.524007 5.913597 5.448415 48 H 2.664220 3.039707 3.796369 4.215543 3.950406 31 32 33 34 35 31 C 0.000000 32 H 5.733513 0.000000 33 H 2.922990 4.152120 0.000000 34 H 4.416674 5.373878 5.236171 0.000000 35 H 2.802295 7.008366 4.401453 3.493622 0.000000 36 H 7.761629 9.337847 8.024379 5.258280 5.199079 37 H 9.094280 9.389620 9.049151 5.699766 6.827045 38 H 10.982676 10.326562 10.833250 7.060551 8.936078 39 H 9.384643 8.349589 9.759168 4.970025 8.039360 40 H 7.073597 7.171838 7.730699 2.701223 5.585702 41 H 3.358151 5.069578 4.986142 3.153179 4.414157 42 H 3.376682 6.966448 5.203433 6.903963 5.945639 43 H 2.129216 6.956010 3.776891 6.532769 4.528226 44 H 2.969384 5.152374 2.546137 3.532455 2.452459 45 H 4.131318 4.677430 3.708986 2.391557 3.254594 46 H 4.352967 7.437633 6.384530 2.558640 3.053945 47 H 4.501069 8.581893 6.690654 3.844825 2.509814 48 H 3.199773 7.601587 5.768417 3.657288 2.478298 36 37 38 39 40 36 H 0.000000 37 H 2.266492 0.000000 38 H 4.687850 2.450183 0.000000 39 H 6.302270 4.943056 4.290438 0.000000 40 H 4.766385 4.285162 4.942096 2.466783 0.000000 41 H 8.179006 8.846167 10.141871 7.359686 5.433490 42 H 10.992786 12.211358 13.901706 11.576820 9.474473 43 H 9.606765 11.093476 13.060341 11.493235 9.188464 44 H 5.523675 6.714020 8.682942 7.990043 5.784116 45 H 4.824687 5.494392 7.201980 6.325348 4.279391 46 H 5.801827 6.805601 8.361156 6.284896 3.967175 47 H 5.430309 6.940077 8.820095 7.494049 5.126226 48 H 6.718575 8.074005 9.858511 7.989542 5.623301 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653854 6.242863 4.712685 0.000000 45 H 4.477382 7.181873 6.118685 1.767529 0.000000 46 H 3.373973 6.437817 6.187999 4.650860 4.329035 47 H 4.722751 6.817267 6.074886 4.768523 4.904854 48 H 3.317562 5.104875 4.705933 4.427622 4.775497 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390040 0.0703934 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4042147276 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3643695887 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000003 -0.000006 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2768. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1711 1594. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2645. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1366 31. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000034 0.000004601 0.000001583 2 9 0.000002386 0.000003492 0.000001600 3 9 -0.000001681 -0.000001462 -0.000000871 4 8 -0.000000625 -0.000001172 -0.000000489 5 7 0.000003522 -0.000000842 0.000000313 6 7 0.000003757 -0.000003059 -0.000000597 7 7 0.000005872 -0.000002497 -0.000000087 8 7 -0.000001333 0.000001090 0.000000139 9 7 -0.000003257 -0.000006330 -0.000002721 10 6 0.000004760 -0.000003338 0.000000033 11 6 0.000004957 -0.000000795 0.000000820 12 6 0.000002522 0.000000373 0.000000630 13 6 0.000000073 0.000000921 0.000000317 14 6 -0.000000713 0.000002635 0.000000635 15 6 -0.000003095 0.000002803 0.000000456 16 6 -0.000000604 0.000002019 0.000000708 17 6 -0.000000437 0.000002717 0.000000837 18 6 -0.000000877 0.000001195 0.000000280 19 6 -0.000002866 -0.000004996 -0.000002272 20 6 -0.000001541 -0.000000391 -0.000000444 21 6 -0.000000944 -0.000000398 -0.000000326 22 6 -0.000001465 -0.000001872 -0.000000914 23 6 -0.000002390 -0.000003520 -0.000001547 24 6 -0.000002965 -0.000003528 -0.000001825 25 6 -0.000002414 -0.000002087 -0.000001129 26 6 0.000000405 0.000000861 0.000000375 27 6 -0.000000748 -0.000000454 -0.000000169 28 6 -0.000000898 -0.000000086 -0.000000172 29 6 0.000000399 0.000001190 0.000000418 30 6 0.000001303 0.000002502 0.000001196 31 6 0.000001305 0.000002370 0.000000967 32 1 0.000005172 -0.000005164 -0.000000847 33 1 0.000005460 0.000000938 0.000001280 34 1 -0.000001005 -0.000000844 -0.000000520 35 1 -0.000000043 0.000003799 0.000001316 36 1 -0.000000130 0.000003427 0.000001200 37 1 -0.000000168 0.000000809 0.000000257 38 1 -0.000001018 -0.000001847 -0.000000794 39 1 -0.000003650 -0.000004800 -0.000002289 40 1 -0.000002841 -0.000002104 -0.000001210 41 1 -0.000001590 -0.000001480 -0.000000785 42 1 0.000000281 0.000001331 0.000000501 43 1 0.000002173 0.000003639 0.000001635 44 1 0.000003218 0.000001835 0.000001159 45 1 0.000002372 0.000000026 0.000000416 46 1 -0.000003802 0.000001502 -0.000000170 47 1 -0.000003754 0.000004081 0.000000696 48 1 -0.000003052 0.000002911 0.000000409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006330 RMS 0.000002237 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 0.000000048 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 25 DE= -7.46D-11 DEPred=-2.05D-11 R= 3.64D+00 Trust test= 3.64D+00 RLast= 4.85D-05 DXMaxT set to 5.30D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00216 0.00264 0.00319 0.00383 0.00608 Eigenvalues --- 0.00869 0.01114 0.01346 0.01682 0.01772 Eigenvalues --- 0.01833 0.01867 0.01920 0.02110 0.02122 Eigenvalues --- 0.02182 0.02191 0.02228 0.02234 0.02238 Eigenvalues --- 0.02250 0.02256 0.02263 0.02269 0.02281 Eigenvalues --- 0.02295 0.02302 0.02311 0.02316 0.02326 Eigenvalues --- 0.02536 0.02658 0.02803 0.03829 0.04524 Eigenvalues --- 0.04968 0.05072 0.05346 0.05522 0.05627 Eigenvalues --- 0.05701 0.05934 0.06064 0.06505 0.06845 Eigenvalues --- 0.07425 0.08012 0.08357 0.09609 0.12807 Eigenvalues --- 0.15343 0.15735 0.15894 0.15968 0.15988 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16005 Eigenvalues --- 0.16036 0.16101 0.16353 0.16639 0.17276 Eigenvalues --- 0.19007 0.19606 0.20437 0.22029 0.22315 Eigenvalues --- 0.22783 0.23080 0.23226 0.23824 0.23906 Eigenvalues --- 0.24352 0.24384 0.24607 0.24993 0.25040 Eigenvalues --- 0.25086 0.25476 0.25726 0.26017 0.26735 Eigenvalues --- 0.29368 0.29859 0.30873 0.31438 0.31938 Eigenvalues --- 0.33291 0.34277 0.34655 0.34933 0.35035 Eigenvalues --- 0.35073 0.35124 0.35349 0.35836 0.35946 Eigenvalues --- 0.35960 0.35997 0.36028 0.36033 0.36183 Eigenvalues --- 0.36358 0.36448 0.36529 0.36805 0.38247 Eigenvalues --- 0.39071 0.40367 0.41336 0.42223 0.42930 Eigenvalues --- 0.43426 0.44065 0.46110 0.46240 0.46642 Eigenvalues --- 0.47202 0.47468 0.47739 0.47909 0.48349 Eigenvalues --- 0.48873 0.49507 0.50018 0.52610 0.53012 Eigenvalues --- 0.53299 0.53639 0.54649 0.56301 0.60212 Eigenvalues --- 0.64999 0.67107 1.28754 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-4.62367040D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16128663D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001481 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 -0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 -0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 -0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 -0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 -0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 -0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 -0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 -0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 -0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 0.00000 0.00000 -0.00000 -0.00000 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D121 3.12212 0.00000 0.00000 0.00000 0.00000 3.12212 D122 0.00185 0.00000 0.00000 -0.00000 -0.00000 0.00185 D123 -0.01631 0.00000 0.00000 0.00000 0.00000 -0.01631 D124 -3.13658 -0.00000 0.00000 -0.00000 -0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-9.427121D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901830 8.101493 6.704209 2 9 0 -1.704632 11.027355 3.033234 3 9 0 2.317931 9.179441 -0.077766 4 8 0 1.178731 8.316918 4.486456 5 7 0 1.080388 11.284868 4.982750 6 7 0 2.362973 11.070302 5.339886 7 7 0 2.165367 13.019815 4.214701 8 7 0 -0.479051 7.325825 6.511561 9 7 0 3.573581 4.012740 12.031486 10 6 0 2.969489 12.137828 4.858379 11 6 0 0.983824 12.443673 4.310747 12 6 0 0.046617 10.313055 5.239230 13 6 0 0.063799 9.133626 4.237090 14 6 0 -1.256562 8.316971 4.394169 15 6 0 -1.258379 7.086940 3.485871 16 6 0 -1.425889 7.893482 5.822669 17 6 0 -2.170074 7.374673 8.070934 18 6 0 -0.876427 7.028218 7.795202 19 6 0 2.818872 4.523964 11.315281 20 6 0 0.069653 6.386336 8.713029 21 6 0 -0.205982 6.278596 10.080090 22 6 0 0.689048 5.667148 10.935961 23 6 0 1.889058 5.153201 10.434081 24 6 0 2.177850 5.258751 9.070985 25 6 0 1.273022 5.869921 8.223213 26 6 0 0.190197 9.631058 2.809689 27 6 0 1.219919 9.176785 1.992227 28 6 0 1.314264 9.633877 0.690922 29 6 0 0.417205 10.536726 0.151820 30 6 0 -0.612062 11.000274 0.959342 31 6 0 -0.703516 10.541393 2.257945 32 1 0 4.029038 12.287969 4.982908 33 1 0 0.047253 12.817209 3.931528 34 1 0 1.001548 7.861368 5.326697 35 1 0 -2.084778 8.971390 4.123434 36 1 0 -2.727145 7.231311 8.980380 37 1 0 -1.121314 6.686801 10.484321 38 1 0 0.469768 5.590337 11.990849 39 1 0 3.104856 4.860919 8.684473 40 1 0 1.490005 5.946572 7.168346 41 1 0 1.939330 8.473086 2.379002 42 1 0 0.526709 10.868990 -0.869548 43 1 0 -1.338846 11.711806 0.596606 44 1 0 -0.907944 10.830799 5.206117 45 1 0 0.197111 9.919358 6.241629 46 1 0 -0.405997 6.452283 3.720477 47 1 0 -2.172314 6.512826 3.626480 48 1 0 -1.194023 7.384735 2.440864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844586 0.000000 3 F 8.625721 5.410557 0.000000 4 O 4.649281 4.215698 4.782661 0.000000 5 N 5.381019 3.409291 5.619000 3.010765 0.000000 6 N 6.196237 4.676313 5.738322 3.116391 1.348558 7 N 7.487591 4.510283 5.761686 4.812956 2.185662 8 N 2.551202 5.225145 7.394473 2.798492 4.521409 9 N 9.328919 12.571114 13.225182 9.010479 10.429982 10 C 7.360128 5.139233 5.791556 4.236095 2.076466 11 C 6.299325 3.296330 5.629752 4.135090 1.343035 12 C 3.966171 2.905773 5.891892 2.415143 1.441834 13 C 3.993361 2.857066 4.868387 1.404375 2.493453 14 C 2.844226 3.065794 5.789565 2.437041 3.823111 15 C 3.753392 3.991352 5.465168 2.907494 5.033198 16 C 1.731700 4.204736 7.105280 2.957839 4.299813 17 C 1.712212 6.239964 9.476323 4.995078 5.949119 18 C 2.538591 6.273385 8.764434 4.102709 5.464255 19 C 8.172339 11.460737 12.317708 7.981818 9.425131 20 C 3.975781 7.546339 9.493907 4.777146 6.239567 21 C 4.689042 8.628722 10.861264 6.112358 7.259502 22 C 6.060377 9.844523 11.674401 6.989792 8.194672 23 C 6.749591 10.109048 11.264700 6.774062 8.244289 24 C 6.283785 9.208958 9.954450 5.600762 7.364250 25 C 4.971587 7.899458 8.997277 4.467666 6.313427 26 C 5.202643 2.364317 3.615052 2.348555 2.872233 27 C 6.351996 3.614043 2.343183 2.638607 3.661518 28 C 7.502218 4.067178 1.343407 4.019804 4.604374 29 C 7.738227 3.611849 2.346847 4.929152 4.933297 30 C 6.830042 2.344242 3.602206 4.779945 4.374151 31 C 5.527654 1.356269 4.054578 3.668433 3.340604 32 H 8.278067 6.185899 6.180716 4.913243 3.114602 33 H 6.214727 2.660754 5.870586 4.673415 2.126148 34 H 4.146271 4.754667 5.716502 0.972072 3.441637 35 H 2.843360 2.357974 6.089107 3.348225 4.013588 36 H 2.443089 7.129098 10.549787 6.052252 6.849064 37 H 4.411443 8.642880 11.384170 6.627358 7.500466 38 H 6.754416 10.701778 12.725912 8.015784 9.050635 39 H 7.106549 9.648451 9.800291 5.768642 7.685593 40 H 4.913993 7.288294 7.977659 3.592767 5.782908 41 H 6.502486 4.497863 2.584180 2.245943 3.927264 42 H 8.762175 4.498407 2.586498 5.968666 5.893124 43 H 7.264991 2.557230 4.498852 5.744074 5.027249 44 H 3.697157 2.322664 6.407236 3.345403 2.051716 45 H 3.622437 3.890770 6.706721 2.571385 2.056593 46 H 4.225132 4.805210 5.411453 2.564166 5.211195 47 H 3.539558 4.577296 6.402700 3.901769 5.932278 48 H 4.648275 3.725629 4.679561 3.268543 5.181233 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844691 6.685060 0.000000 9 N 9.800625 12.008855 7.607229 0.000000 10 C 1.318834 1.356036 6.146610 10.855204 0.000000 11 C 2.201665 1.318032 5.759857 11.721659 2.082381 12 C 2.439070 3.586825 3.289179 9.913032 3.466703 13 C 3.202042 4.418094 2.955681 9.964670 4.225431 14 C 4.645024 5.818810 2.463786 10.009261 5.716113 15 C 5.693745 6.888558 3.133563 10.287180 6.728307 16 C 4.967972 6.462350 1.301273 8.865905 6.185764 17 C 6.454829 8.095321 2.300780 7.744555 7.708649 18 C 5.732428 7.613917 1.376303 6.844106 7.037337 19 C 8.875118 11.091654 6.465481 1.159261 9.984247 20 C 6.211035 8.284324 2.455642 5.378069 7.506467 21 C 7.213147 9.245004 3.729028 4.819456 8.466432 22 C 7.956893 10.070579 4.867338 3.501110 9.165539 23 C 7.822244 10.031981 5.070937 2.586498 9.002267 24 C 6.908653 9.155204 4.228779 3.502167 8.105211 25 C 6.045289 8.245328 2.849416 4.821269 7.313465 26 C 3.632393 4.166417 4.412012 11.316109 4.266789 27 C 4.012332 4.538959 5.170777 11.532294 4.477008 28 C 4.977547 4.960440 6.513288 12.857297 5.135878 29 C 5.566574 5.072357 7.180492 13.915874 5.588326 30 C 5.295744 4.731809 6.659310 13.745458 5.415167 31 C 4.379665 4.266376 5.336994 12.507556 4.775126 32 H 2.094259 2.144530 6.876229 10.879766 1.077355 33 H 3.224549 2.146542 6.090063 12.472489 3.140075 34 H 3.485815 5.403756 1.970504 8.147484 4.730774 35 H 5.066328 5.870418 3.315025 10.915243 6.009334 36 H 7.341685 8.952940 3.340348 7.705037 8.574173 37 H 7.603981 9.498287 4.074761 5.620174 8.837397 38 H 8.823239 10.887638 5.825356 3.481971 9.999518 39 H 7.091762 9.350352 4.862273 3.484481 8.222574 40 H 5.509805 7.694862 2.492166 5.633038 6.771741 41 H 3.961292 4.908526 4.923699 10.758062 4.543003 42 H 6.478384 5.758545 8.249020 14.924083 6.355020 43 H 6.050926 5.203942 7.413688 14.634344 6.075028 44 H 3.282401 3.901274 3.764701 10.637465 4.106548 45 H 2.613191 4.194676 2.693784 8.933707 3.810652 46 H 5.622791 7.070265 2.925502 9.532118 6.709259 47 H 6.653959 7.842345 3.442643 10.483790 7.719868 48 H 5.885572 6.796038 4.133428 11.228554 6.765435 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436318 1.547783 0.000000 14 C 4.696377 2.529180 1.560433 0.000000 15 C 5.865363 3.896806 2.549786 1.529047 0.000000 16 C 5.366271 2.891887 2.504234 1.499542 2.477739 17 C 7.055554 4.643960 4.773099 3.903976 4.683671 18 C 6.702918 4.263233 4.239921 3.656831 4.326623 19 C 10.730922 8.838403 8.884830 8.882446 9.191979 20 C 7.543682 5.242799 5.251826 4.913121 5.438538 21 C 8.526964 6.306710 6.508811 6.130936 6.726416 22 C 9.481648 7.379019 7.568506 7.321339 7.830206 23 C 9.563768 7.550177 7.588021 7.508988 7.869138 24 C 8.701073 6.691076 6.546023 6.559002 6.807602 25 C 7.655406 5.490871 5.291802 5.200810 5.507407 26 C 3.285395 2.527529 1.516868 2.516052 3.004685 27 C 4.012959 3.634663 2.525448 3.555498 3.569368 28 C 4.594266 4.770253 3.793312 4.696533 4.573524 29 C 4.610226 5.105791 4.333937 5.072113 5.081781 30 C 3.982734 4.384469 3.832075 4.406079 4.702686 31 C 3.267994 3.082676 2.547075 3.133267 3.707953 32 H 3.122399 4.452602 5.121449 6.637244 7.566280 33 H 1.077265 2.825043 3.696272 4.708090 5.894002 34 H 4.693611 2.632549 1.919702 2.485205 3.015899 35 H 4.637689 2.754616 2.157689 1.089726 2.154199 36 H 7.921204 5.584542 5.822969 4.937064 5.689265 37 H 8.699781 6.482651 6.813174 6.306005 7.011219 38 H 10.306135 8.250302 8.534664 8.253744 8.806870 39 H 9.007020 7.137809 6.876283 7.026590 7.142720 40 H 7.115787 4.987087 4.558909 4.567109 4.734415 41 H 4.517764 3.892139 2.721473 3.781401 3.656761 42 H 5.433603 6.152781 5.413272 6.115518 6.038221 43 H 4.441314 5.042813 4.676275 5.094424 5.453779 44 H 2.642316 1.086435 2.182589 2.664606 4.135037 45 H 3.274048 1.087406 2.157157 2.844981 4.211323 46 H 6.178736 4.173371 2.770776 2.157402 1.088295 47 H 6.753101 4.686827 3.498805 2.163998 1.088418 48 H 5.816558 4.236166 2.804847 2.165266 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598629 5.684846 0.000000 20 C 3.586408 2.530903 1.466113 4.218809 0.000000 21 C 4.713986 3.015915 2.496426 3.708662 1.398726 22 C 5.964502 4.393017 3.763986 2.446815 2.417086 23 C 6.305802 5.195763 4.257615 1.427237 2.791573 24 C 5.520897 4.937780 3.753298 2.446975 2.417452 25 C 4.140234 3.760635 2.478906 3.709735 1.398107 26 C 3.835226 6.192161 5.724317 10.263403 6.737372 27 C 4.829022 7.189600 6.533416 10.541571 7.367422 28 C 6.072251 8.468128 7.877777 11.884951 8.743557 29 C 6.522443 8.910946 8.509077 12.905199 9.520548 30 C 5.828072 8.133089 7.910506 12.686977 9.048361 31 C 4.498945 6.780100 6.559993 11.430310 7.715595 32 H 7.054995 8.491489 7.722536 10.091741 8.026196 33 H 5.476281 7.188354 7.020938 11.444631 8.013700 34 H 2.477796 4.222192 3.211611 7.092536 3.809383 35 H 2.117408 4.259053 4.326420 9.774868 5.691086 36 H 3.478919 1.076091 2.207046 6.598469 2.933860 37 H 4.824919 2.719835 2.721745 4.570932 2.155494 38 H 6.851601 5.051569 4.634997 2.666802 3.396735 39 H 6.157436 5.875396 4.619372 2.667673 3.397083 40 H 3.755496 4.031168 2.676361 4.581131 2.144024 41 H 4.849688 7.105758 6.273065 9.809497 6.926046 42 H 7.579713 9.970712 9.581138 13.927793 10.589092 43 H 6.472936 8.681431 8.600559 13.558823 9.809222 44 H 3.045691 4.663149 4.600432 9.538722 5.745205 45 H 2.629417 3.927511 3.453225 7.856580 4.313503 46 H 2.745259 4.784271 4.142027 8.473443 5.015593 47 H 2.699371 4.527246 4.395815 9.380040 5.560161 48 H 3.427709 5.714059 5.375584 10.150991 6.475627 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015902 9.055260 9.003815 7.891240 6.680187 27 C 8.708973 9.622357 9.375600 8.147235 7.054314 28 C 10.085907 11.003938 10.739460 9.492785 8.420479 29 C 10.820839 11.835725 11.699298 10.512297 9.362631 30 C 10.278482 11.387188 11.411159 10.322183 9.090538 31 C 8.922159 10.050147 10.129326 9.089889 7.830311 32 H 8.945905 9.509450 9.230370 8.339615 7.699775 33 H 8.978997 10.029823 10.218242 9.385294 8.257474 34 H 5.153449 6.031261 5.848694 4.709246 3.525530 35 H 6.801673 8.063662 8.378198 7.512120 6.140205 36 H 2.910891 4.235714 5.266984 5.287549 4.292787 37 H 1.080678 2.126283 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290048 9.091646 8.712546 7.427750 6.432358 42 H 11.895508 12.901765 12.739633 11.533223 10.403171 43 H 10.988158 12.147119 12.256043 11.217137 9.955632 44 H 6.706035 7.876852 8.209138 7.450305 6.202402 45 H 5.305790 6.352955 6.569291 5.800848 4.634889 46 H 6.365127 7.340216 7.213000 6.060422 4.840752 47 H 6.750585 7.895003 8.042807 7.080908 5.780451 48 H 7.781872 8.869202 8.853059 7.736139 6.466570 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380329 32 H 5.149636 5.149251 5.730213 6.281051 6.275910 33 H 3.380904 4.288208 4.715977 4.429860 3.545397 34 H 3.182047 3.591197 4.972925 5.854771 5.615181 35 H 2.708617 3.937672 4.875912 4.948123 4.036923 36 H 7.235130 8.258236 9.529975 9.937614 9.111296 37 H 8.323983 9.154073 10.513227 11.133262 10.468554 38 H 10.034903 10.648839 12.031281 12.830905 12.334177 39 H 8.109411 8.183266 9.480728 10.594546 10.544421 40 H 5.853447 6.107326 7.455477 8.452932 8.277097 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158441 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896232 4.194360 5.172796 5.233394 4.260442 45 H 3.444035 4.433393 5.669204 6.124978 5.452128 46 H 3.359999 3.612943 4.718055 5.485950 5.324524 47 H 3.996496 4.612451 5.524010 5.913598 5.448413 48 H 2.664220 3.039710 3.796372 4.215546 3.950407 31 32 33 34 35 31 C 0.000000 32 H 5.733500 0.000000 33 H 2.922991 4.152120 0.000000 34 H 4.416674 5.373889 5.236175 0.000000 35 H 2.802293 7.008362 4.401444 3.493623 0.000000 36 H 7.761626 9.337857 8.024366 5.258282 5.199080 37 H 9.094267 9.389608 9.049118 5.699758 6.827041 38 H 10.982666 10.326564 10.833229 7.060545 8.936075 39 H 9.384654 8.349657 9.759199 4.970036 8.039362 40 H 7.073610 7.171900 7.730730 2.701242 5.585705 41 H 3.358151 5.069570 4.986150 3.153178 4.414159 42 H 3.376682 6.966423 5.203438 6.903963 5.945639 43 H 2.129216 6.955989 3.776890 6.532769 4.528224 44 H 2.969388 5.152374 2.546135 3.532453 2.452457 45 H 4.131319 4.677431 3.708985 2.391556 3.254599 46 H 4.352968 7.437641 6.384533 2.558641 3.053945 47 H 4.501067 8.581896 6.690648 3.844828 2.509813 48 H 3.199773 7.601583 5.768416 3.657287 2.478299 36 37 38 39 40 36 H 0.000000 37 H 2.266500 0.000000 38 H 4.687853 2.450184 0.000000 39 H 6.302265 4.943056 4.290438 0.000000 40 H 4.766380 4.285162 4.942096 2.466784 0.000000 41 H 8.179008 8.846160 10.141866 7.359698 5.433506 42 H 10.992786 12.211347 13.901698 11.576833 9.474486 43 H 9.606762 11.093462 13.060331 11.493247 9.188476 44 H 5.523664 6.713991 8.682921 7.990056 5.784132 45 H 4.824689 5.494370 7.201964 6.325367 4.279417 46 H 5.801827 6.805605 8.361158 6.284885 3.967162 47 H 5.430313 6.940090 8.820104 7.494038 5.126211 48 H 6.718577 8.074008 9.858513 7.989534 5.623292 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653854 6.242867 4.712689 0.000000 45 H 4.477378 7.181871 6.118686 1.767529 0.000000 46 H 3.373982 6.437823 6.188001 4.650858 4.329036 47 H 4.722757 6.817269 6.074882 4.768519 4.904858 48 H 3.317565 5.104877 4.705933 4.427621 4.775499 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390044 0.0703933 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4043932317 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3645480827 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000008 0.000004 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3437. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1270 224. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 3437. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3328 2861. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000108 0.000003873 0.000001442 2 9 0.000002422 0.000003549 0.000001697 3 9 -0.000001715 -0.000001462 -0.000000842 4 8 -0.000000584 -0.000001181 -0.000000408 5 7 0.000003522 -0.000000958 0.000000290 6 7 0.000003715 -0.000002709 0.000000260 7 7 0.000005772 -0.000002080 0.000000903 8 7 -0.000001261 0.000000848 -0.000000224 9 7 -0.000003259 -0.000006246 -0.000002805 10 6 0.000004782 -0.000003825 -0.000001229 11 6 0.000005242 -0.000000846 0.000000318 12 6 0.000002510 0.000000331 0.000000560 13 6 -0.000000064 0.000000822 0.000000301 14 6 -0.000000634 0.000002678 0.000000688 15 6 -0.000003081 0.000002832 0.000000508 16 6 -0.000000488 0.000002689 0.000000888 17 6 -0.000000437 0.000003316 0.000001003 18 6 -0.000001214 0.000000983 0.000000279 19 6 -0.000002985 -0.000005063 -0.000002220 20 6 -0.000001495 -0.000000507 -0.000000409 21 6 -0.000000959 -0.000000426 -0.000000133 22 6 -0.000001380 -0.000001948 -0.000000973 23 6 -0.000002326 -0.000003495 -0.000001579 24 6 -0.000002937 -0.000003505 -0.000001653 25 6 -0.000002254 -0.000002147 -0.000001184 26 6 0.000000362 0.000000819 0.000000393 27 6 -0.000000622 -0.000000480 -0.000000275 28 6 -0.000000923 -0.000000040 -0.000000220 29 6 0.000000415 0.000001170 0.000000449 30 6 0.000001357 0.000002492 0.000001138 31 6 0.000001183 0.000002425 0.000000868 32 1 0.000005119 -0.000005177 -0.000000820 33 1 0.000005433 0.000000932 0.000001271 34 1 -0.000001056 -0.000000870 -0.000000504 35 1 -0.000000036 0.000003764 0.000001300 36 1 -0.000000067 0.000003508 0.000001179 37 1 -0.000000191 0.000000785 0.000000229 38 1 -0.000001039 -0.000001864 -0.000000826 39 1 -0.000003660 -0.000004755 -0.000002297 40 1 -0.000002841 -0.000002061 -0.000001254 41 1 -0.000001596 -0.000001489 -0.000000787 42 1 0.000000271 0.000001325 0.000000526 43 1 0.000002186 0.000003629 0.000001647 44 1 0.000003134 0.000001898 0.000001123 45 1 0.000002371 -0.000000022 0.000000436 46 1 -0.000003777 0.000001485 -0.000000165 47 1 -0.000003753 0.000004076 0.000000705 48 1 -0.000003057 0.000002929 0.000000404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006246 RMS 0.000002239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000403 RMS 0.000000077 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 26 DE= 8.55D-11 DEPred=-9.43D-12 R=-9.07D+00 Trust test=-9.07D+00 RLast= 5.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00202 0.00239 0.00340 0.00378 0.00591 Eigenvalues --- 0.00870 0.01118 0.01357 0.01682 0.01776 Eigenvalues --- 0.01840 0.01881 0.01904 0.02112 0.02122 Eigenvalues --- 0.02183 0.02192 0.02227 0.02235 0.02238 Eigenvalues --- 0.02248 0.02255 0.02263 0.02268 0.02282 Eigenvalues --- 0.02297 0.02310 0.02315 0.02320 0.02351 Eigenvalues --- 0.02536 0.02675 0.02792 0.03831 0.04544 Eigenvalues --- 0.04955 0.05139 0.05345 0.05514 0.05626 Eigenvalues --- 0.05702 0.05917 0.06069 0.06506 0.06883 Eigenvalues --- 0.07431 0.08172 0.08382 0.09614 0.12812 Eigenvalues --- 0.15395 0.15724 0.15894 0.15968 0.15985 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16006 Eigenvalues --- 0.16037 0.16104 0.16342 0.16697 0.17282 Eigenvalues --- 0.18987 0.19580 0.20345 0.22029 0.22298 Eigenvalues --- 0.22801 0.23097 0.23186 0.23825 0.23911 Eigenvalues --- 0.24291 0.24374 0.24607 0.24993 0.25040 Eigenvalues --- 0.25087 0.25471 0.25735 0.26084 0.26748 Eigenvalues --- 0.29406 0.29865 0.30869 0.31479 0.31868 Eigenvalues --- 0.33294 0.34282 0.34685 0.34935 0.35031 Eigenvalues --- 0.35079 0.35120 0.35352 0.35837 0.35944 Eigenvalues --- 0.35955 0.35996 0.36032 0.36033 0.36172 Eigenvalues --- 0.36357 0.36445 0.36518 0.36834 0.38244 Eigenvalues --- 0.39055 0.40396 0.41306 0.42231 0.42931 Eigenvalues --- 0.43391 0.44111 0.46112 0.46183 0.46676 Eigenvalues --- 0.47210 0.47466 0.47725 0.47961 0.48372 Eigenvalues --- 0.48878 0.49470 0.50043 0.52538 0.53105 Eigenvalues --- 0.53255 0.53668 0.54637 0.56265 0.60199 Eigenvalues --- 0.64948 0.67109 1.28714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.30575024D-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= 2.02332818D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004797 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 -0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65388 R6 1.83695 -0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 -0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 -0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 -0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 -0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 -0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 -0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 -0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 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-0.00000 1.85595 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12652 -0.00000 0.00000 -0.00000 -0.00000 2.12652 A5 2.23828 0.00000 0.00000 0.00000 0.00000 2.23828 A6 1.78433 -0.00000 0.00000 0.00000 0.00000 1.78433 A7 1.78512 0.00000 0.00000 -0.00000 -0.00000 1.78512 A8 1.95843 0.00000 0.00000 0.00000 0.00000 1.95843 A9 2.01205 0.00000 0.00000 0.00000 0.00000 2.01205 A10 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A11 2.15007 -0.00000 0.00000 0.00000 0.00000 2.15007 A12 1.92748 0.00000 0.00000 0.00000 0.00000 1.92748 A13 2.13865 0.00000 0.00000 0.00000 0.00000 2.13866 A14 2.21698 -0.00000 0.00000 -0.00000 -0.00000 2.21698 A15 1.97194 -0.00000 0.00000 -0.00000 -0.00000 1.97194 A16 1.87898 0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.88470 0.00000 0.00000 0.00000 0.00000 1.88470 A18 1.93174 0.00000 0.00000 -0.00000 -0.00000 1.93174 A19 1.89592 -0.00000 0.00000 0.00000 0.00000 1.89592 A20 1.89888 0.00000 0.00000 -0.00000 -0.00000 1.89888 A21 1.91452 0.00000 0.00000 0.00000 0.00000 1.91452 A22 1.92787 -0.00000 0.00000 -0.00000 -0.00000 1.92787 A23 1.86674 0.00000 0.00000 -0.00000 -0.00000 1.86674 A24 1.90099 0.00000 0.00000 0.00000 0.00000 1.90099 A25 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A26 1.91438 0.00000 0.00000 -0.00000 -0.00000 1.91438 A27 1.94144 -0.00000 0.00000 -0.00000 -0.00000 1.94144 A28 1.91691 0.00000 0.00000 0.00000 0.00000 1.91691 A29 1.87947 0.00000 0.00000 0.00000 0.00000 1.87947 A30 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A31 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A32 1.89700 0.00000 0.00000 -0.00000 -0.00000 1.89700 A33 1.91786 -0.00000 0.00000 -0.00000 -0.00000 1.91786 A34 1.92685 -0.00000 0.00000 0.00000 0.00000 1.92685 A35 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A36 1.89886 0.00000 0.00000 0.00000 0.00000 1.89886 A37 1.89673 -0.00000 0.00000 0.00000 0.00000 1.89673 A38 1.89439 -0.00000 0.00000 -0.00000 -0.00000 1.89439 A39 1.98566 -0.00000 0.00000 -0.00000 -0.00000 1.98566 A40 2.14989 0.00000 0.00000 -0.00000 -0.00000 2.14988 A41 2.14761 -0.00000 0.00000 0.00000 0.00000 2.14761 A42 1.92937 -0.00000 0.00000 0.00000 0.00000 1.92937 A43 2.10588 0.00000 0.00000 -0.00000 -0.00000 2.10588 A44 2.24780 -0.00000 0.00000 0.00000 0.00000 2.24780 A45 1.98937 -0.00000 0.00000 -0.00000 -0.00000 1.98937 A46 2.08545 -0.00000 0.00000 0.00000 0.00000 2.08545 A47 2.20833 0.00000 0.00000 0.00000 0.00000 2.20833 A48 2.11579 0.00000 0.00000 0.00000 0.00000 2.11579 A49 2.09186 0.00000 0.00000 0.00000 0.00000 2.09186 A50 2.07553 -0.00000 0.00000 -0.00000 -0.00000 2.07553 A51 2.10838 -0.00000 0.00000 0.00000 0.00000 2.10838 A52 2.09833 0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07639 0.00000 0.00000 -0.00000 -0.00000 2.07639 A54 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A55 2.10031 -0.00000 0.00000 -0.00000 -0.00000 2.10031 A56 2.09266 0.00000 0.00000 0.00000 0.00000 2.09266 A57 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09549 -0.00000 0.00000 0.00000 0.00000 2.09549 A59 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09396 A60 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A61 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A62 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A63 2.10810 -0.00000 0.00000 0.00000 0.00000 2.10810 A64 2.08179 0.00000 0.00000 0.00000 0.00000 2.08179 A65 2.09327 0.00000 0.00000 -0.00000 -0.00000 2.09327 A66 2.10319 0.00000 0.00000 0.00000 0.00000 2.10319 A67 2.13501 -0.00000 0.00000 -0.00000 -0.00000 2.13501 A68 2.04497 -0.00000 0.00000 0.00000 0.00000 2.04497 A69 2.08945 -0.00000 0.00000 -0.00000 -0.00000 2.08945 A70 2.09013 0.00000 0.00000 -0.00000 -0.00000 2.09013 A71 2.10361 0.00000 0.00000 0.00000 0.00000 2.10361 A72 2.06888 -0.00000 0.00000 -0.00000 -0.00000 2.06888 A73 2.07449 -0.00000 0.00000 0.00000 0.00000 2.07449 A74 2.13982 0.00000 0.00000 -0.00000 -0.00000 2.13982 A75 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 A76 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A77 2.12099 0.00000 0.00000 -0.00000 -0.00000 2.12099 A78 2.07770 0.00000 0.00000 -0.00000 -0.00000 2.07770 A79 2.12204 0.00000 0.00000 -0.00000 -0.00000 2.12204 A80 2.08344 -0.00000 0.00000 0.00000 0.00000 2.08344 A81 2.07417 -0.00000 0.00000 -0.00000 -0.00000 2.07417 A82 2.05734 0.00000 0.00000 0.00000 0.00000 2.05734 A83 2.15148 -0.00000 0.00000 -0.00000 -0.00000 2.15148 A84 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 D1 0.00036 0.00000 0.00000 0.00001 0.00001 0.00037 D2 3.13329 0.00000 0.00000 -0.00001 -0.00001 3.13328 D3 0.00539 -0.00000 0.00000 -0.00001 -0.00001 0.00538 D4 -3.11980 -0.00000 0.00000 -0.00001 -0.00001 -3.11981 D5 1.23306 0.00000 0.00000 -0.00001 -0.00001 1.23305 D6 -0.86259 -0.00000 0.00000 -0.00001 -0.00001 -0.86260 D7 -2.94505 -0.00000 0.00000 -0.00001 -0.00001 -2.94506 D8 0.00640 -0.00000 0.00000 -0.00001 -0.00001 0.00639 D9 3.07635 -0.00000 0.00000 -0.00000 -0.00000 3.07635 D10 -0.00823 -0.00000 0.00000 -0.00000 -0.00000 -0.00824 D11 -3.13781 0.00000 0.00000 0.00000 0.00000 -3.13780 D12 -3.07232 -0.00000 0.00000 -0.00000 -0.00000 -3.07233 D13 0.08129 0.00000 0.00000 0.00000 0.00000 0.08129 D14 -1.35648 0.00000 0.00000 0.00001 0.00001 -1.35648 D15 2.78832 0.00000 0.00000 0.00001 0.00001 2.78833 D16 0.74079 -0.00000 0.00000 0.00001 0.00001 0.74080 D17 1.69923 0.00000 0.00000 0.00001 0.00001 1.69924 D18 -0.43915 0.00000 0.00000 0.00001 0.00001 -0.43914 D19 -2.48668 -0.00000 0.00000 0.00001 0.00001 -2.48667 D20 -0.00275 0.00000 0.00000 0.00001 0.00001 -0.00273 D21 3.13065 -0.00000 0.00000 -0.00000 -0.00000 3.13065 D22 -0.00195 -0.00000 0.00000 -0.00001 -0.00001 -0.00197 D23 -3.13520 -0.00000 0.00000 -0.00000 -0.00000 -3.13520 D24 0.00600 0.00000 0.00000 0.00001 0.00001 0.00601 D25 3.13490 0.00000 0.00000 0.00000 0.00000 3.13490 D26 -0.00603 -0.00000 0.00000 -0.00001 -0.00001 -0.00604 D27 -3.13898 0.00000 0.00000 0.00001 0.00001 -3.13896 D28 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D29 -3.13912 0.00000 0.00000 0.00000 0.00000 -3.13912 D30 1.24521 0.00000 0.00000 -0.00001 -0.00001 1.24521 D31 -2.92602 -0.00000 0.00000 -0.00001 -0.00001 -2.92603 D32 -0.81524 -0.00000 0.00000 -0.00001 -0.00001 -0.81524 D33 -2.92933 0.00000 0.00000 -0.00001 -0.00001 -2.92934 D34 -0.81738 -0.00000 0.00000 -0.00001 -0.00001 -0.81739 D35 1.29340 -0.00000 0.00000 -0.00001 -0.00001 1.29340 D36 -0.84563 0.00000 0.00000 -0.00001 -0.00001 -0.84563 D37 1.26632 -0.00000 0.00000 -0.00001 -0.00001 1.26632 D38 -2.90608 -0.00000 0.00000 -0.00001 -0.00001 -2.90608 D39 -0.97785 0.00000 0.00000 -0.00000 -0.00000 -0.97786 D40 1.14715 -0.00000 0.00000 -0.00000 -0.00000 1.14715 D41 -3.07307 0.00000 0.00000 -0.00000 -0.00000 -3.07307 D42 -3.08161 0.00000 0.00000 -0.00000 -0.00000 -3.08161 D43 -0.95660 -0.00000 0.00000 -0.00000 -0.00000 -0.95661 D44 1.10636 0.00000 0.00000 -0.00000 -0.00000 1.10636 D45 1.07553 0.00000 0.00000 -0.00000 -0.00000 1.07552 D46 -3.08265 -0.00000 0.00000 -0.00000 -0.00000 -3.08266 D47 -1.01968 0.00000 0.00000 -0.00000 -0.00000 -1.01969 D48 0.08295 -0.00000 0.00000 0.00000 0.00000 0.08295 D49 -3.06485 -0.00000 0.00000 0.00000 0.00000 -3.06484 D50 2.17209 -0.00000 0.00000 0.00000 0.00000 2.17210 D51 -0.97570 -0.00000 0.00000 0.00000 0.00000 -0.97570 D52 -2.00820 0.00000 0.00000 0.00000 0.00000 -2.00819 D53 1.12719 0.00000 0.00000 0.00000 0.00000 1.12720 D54 1.01961 -0.00000 0.00000 -0.00001 -0.00001 1.01961 D55 3.11412 -0.00000 0.00000 -0.00001 -0.00001 3.11411 D56 -1.07329 0.00000 0.00000 -0.00001 -0.00001 -1.07330 D57 -1.10581 -0.00000 0.00000 -0.00001 -0.00001 -1.10582 D58 0.98869 -0.00000 0.00000 -0.00001 -0.00001 0.98868 D59 3.08447 0.00000 0.00000 -0.00001 -0.00001 3.08446 D60 3.09545 0.00000 0.00000 -0.00001 -0.00001 3.09545 D61 -1.09323 0.00000 0.00000 -0.00001 -0.00001 -1.09323 D62 1.00255 0.00000 0.00000 -0.00001 -0.00001 1.00254 D63 2.29885 0.00000 0.00000 0.00004 0.00004 2.29890 D64 -0.85220 0.00000 0.00000 0.00002 0.00002 -0.85218 D65 -1.84431 0.00000 0.00000 0.00004 0.00004 -1.84427 D66 1.28782 -0.00000 0.00000 0.00002 0.00002 1.28784 D67 0.24677 0.00000 0.00000 0.00004 0.00004 0.24681 D68 -2.90428 -0.00000 0.00000 0.00002 0.00002 -2.90426 D69 -0.00997 0.00000 0.00000 0.00001 0.00001 -0.00996 D70 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 D71 3.11353 0.00000 0.00000 0.00001 0.00001 3.11353 D72 -0.01944 -0.00000 0.00000 0.00000 0.00000 -0.01944 D73 2.94437 0.00000 0.00000 0.00005 0.00005 2.94442 D74 -0.19637 0.00000 0.00000 0.00005 0.00005 -0.19632 D75 -0.20627 0.00000 0.00000 0.00005 0.00005 -0.20622 D76 2.93618 0.00000 0.00000 0.00005 0.00005 2.93623 D77 3.13680 0.00000 0.00000 0.00000 0.00000 3.13681 D78 -0.01909 0.00000 0.00000 0.00001 0.00001 -0.01909 D79 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D80 3.12166 0.00000 0.00000 0.00000 0.00000 3.12166 D81 -3.13958 -0.00000 0.00000 -0.00000 -0.00000 -3.13958 D82 -0.00489 -0.00000 0.00000 -0.00000 -0.00000 -0.00489 D83 0.00285 -0.00000 0.00000 -0.00000 -0.00000 0.00285 D84 3.13754 0.00000 0.00000 -0.00000 -0.00000 3.13754 D85 0.00464 0.00000 0.00000 0.00000 0.00000 0.00464 D86 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D87 -3.12283 0.00000 0.00000 -0.00000 -0.00000 -3.12283 D88 0.01132 -0.00000 0.00000 -0.00000 -0.00000 0.01132 D89 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D90 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D91 0.00420 -0.00000 0.00000 -0.00000 -0.00000 0.00420 D92 -3.13501 -0.00000 0.00000 -0.00000 -0.00000 -3.13501 D93 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D94 0.00294 -0.00000 0.00000 -0.00000 -0.00000 0.00294 D95 -0.00192 -0.00000 0.00000 0.00000 0.00000 -0.00192 D96 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D97 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D98 -3.13377 -0.00000 0.00000 -0.00000 -0.00000 -3.13377 D99 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D100 0.00534 -0.00000 0.00000 0.00000 0.00000 0.00534 D101 3.13375 -0.00000 0.00000 -0.00000 -0.00000 3.13375 D102 -0.01043 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D103 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D104 3.13706 0.00000 0.00000 0.00000 0.00000 3.13706 D105 0.02911 0.00000 0.00000 0.00000 0.00000 0.02911 D106 -3.13400 0.00000 0.00000 0.00000 0.00000 -3.13400 D107 -3.11849 0.00000 0.00000 -0.00000 -0.00000 -3.11849 D108 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D109 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D110 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D111 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D112 -3.14010 0.00000 0.00000 -0.00000 -0.00000 -3.14010 D113 -3.13831 -0.00000 0.00000 -0.00000 -0.00000 -3.13831 D114 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00169 D115 0.00455 -0.00000 0.00000 -0.00000 -0.00000 0.00455 D116 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D117 -0.00481 -0.00000 0.00000 -0.00000 -0.00000 -0.00481 D118 3.13356 -0.00000 0.00000 -0.00000 -0.00000 3.13356 D119 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12212 -0.00000 0.00000 0.00000 0.00000 3.12212 D122 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D123 -0.01631 -0.00000 0.00000 0.00000 0.00000 -0.01631 D124 -3.13658 0.00000 0.00000 0.00000 0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000300 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-3.703658D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901852 8.101450 6.704197 2 9 0 -1.704619 11.027378 3.033246 3 9 0 2.317900 9.179416 -0.077782 4 8 0 1.178720 8.316905 4.486448 5 7 0 1.080413 11.284852 4.982750 6 7 0 2.362996 11.070265 5.339877 7 7 0 2.165411 13.019791 4.214710 8 7 0 -0.479055 7.325836 6.511564 9 7 0 3.573605 4.012798 12.031499 10 6 0 2.969526 12.137783 4.858367 11 6 0 0.983861 12.443664 4.310756 12 6 0 0.046628 10.313053 5.239229 13 6 0 0.063795 9.133624 4.237088 14 6 0 -1.256572 8.316981 4.394172 15 6 0 -1.258405 7.086954 3.485869 16 6 0 -1.425897 7.893484 5.822670 17 6 0 -2.170091 7.374640 8.070924 18 6 0 -0.876436 7.028209 7.795199 19 6 0 2.818886 4.524008 11.315293 20 6 0 0.069648 6.386337 8.713030 21 6 0 -0.206021 6.278531 10.080078 22 6 0 0.689015 5.667095 10.935953 23 6 0 1.889067 5.153229 10.434089 24 6 0 2.177893 5.258846 9.071006 25 6 0 1.273059 5.870001 8.223230 26 6 0 0.190191 9.631057 2.809687 27 6 0 1.219902 9.176772 1.992218 28 6 0 1.314244 9.633865 0.690913 29 6 0 0.417194 10.536726 0.151818 30 6 0 -0.612062 11.000287 0.959347 31 6 0 -0.703514 10.541404 2.257951 32 1 0 4.029078 12.287906 4.982890 33 1 0 0.047293 12.817218 3.931548 34 1 0 1.001539 7.861363 5.326693 35 1 0 -2.084785 8.971407 4.123445 36 1 0 -2.727166 7.231266 8.980365 37 1 0 -1.121387 6.686670 10.484299 38 1 0 0.469706 5.590232 11.990831 39 1 0 3.104931 4.861078 8.684506 40 1 0 1.490071 5.946702 7.168373 41 1 0 1.939305 8.473063 2.378988 42 1 0 0.526695 10.868990 -0.869549 43 1 0 -1.338839 11.711828 0.596617 44 1 0 -0.907925 10.830809 5.206117 45 1 0 0.197118 9.919352 6.241629 46 1 0 -0.406023 6.452291 3.720463 47 1 0 -2.172341 6.512844 3.626484 48 1 0 -1.194058 7.384752 2.440862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844615 0.000000 3 F 8.625721 5.410557 0.000000 4 O 4.649291 4.215697 4.782661 0.000000 5 N 5.381065 3.409290 5.619005 3.010763 0.000000 6 N 6.196278 4.676310 5.738324 3.116383 1.348558 7 N 7.487642 4.510288 5.761702 4.812955 2.185662 8 N 2.551202 5.225143 7.394471 2.798488 4.521396 9 N 9.328921 12.571099 13.225181 9.010472 10.429940 10 C 7.360173 5.139231 5.791556 4.236085 2.076466 11 C 6.299377 3.296334 5.629763 4.135091 1.343035 12 C 3.966214 2.905768 5.891894 2.415143 1.441834 13 C 3.993378 2.857066 4.868387 1.404375 2.493452 14 C 2.844225 3.065798 5.789561 2.437039 3.823111 15 C 3.753367 3.991355 5.465159 2.907493 5.033197 16 C 1.731700 4.204742 7.105278 2.957838 4.299817 17 C 1.712212 6.239981 9.476323 4.995085 5.949147 18 C 2.538591 6.273391 8.764434 4.102712 5.464261 19 C 8.172340 11.460725 12.317710 7.981813 9.425095 20 C 3.975781 7.546339 9.493909 4.777147 6.239558 21 C 4.689042 8.628742 10.861282 6.112379 7.259540 22 C 6.060377 9.844536 11.674417 6.989808 8.194694 23 C 6.749593 10.109039 11.264702 6.774059 8.244260 24 C 6.283788 9.208930 9.954436 5.600736 7.364173 25 C 4.971590 7.899432 8.997262 4.467637 6.313354 26 C 5.202657 2.364317 3.615052 2.348555 2.872235 27 C 6.352001 3.614043 2.343183 2.638607 3.661522 28 C 7.502223 4.067178 1.343407 4.019805 4.604378 29 C 7.738236 3.611850 2.346847 4.929152 4.933300 30 C 6.830058 2.344243 3.602206 4.779945 4.374153 31 C 5.527673 1.356269 4.054578 3.668433 3.340605 32 H 8.278110 6.185897 6.180715 4.913232 3.114602 33 H 6.214782 2.660765 5.870604 4.673421 2.126148 34 H 4.146278 4.754665 5.716504 0.972072 3.441627 35 H 2.843362 2.357981 6.089105 3.348224 4.013590 36 H 2.443088 7.129116 10.549788 6.052260 6.849098 37 H 4.411443 8.642921 11.384201 6.627396 7.500549 38 H 6.754415 10.701802 12.725937 8.015810 9.050683 39 H 7.106552 9.648408 9.800263 5.768598 7.685477 40 H 4.913999 7.288250 7.977625 3.592704 5.782786 41 H 6.502487 4.497863 2.584180 2.245943 3.927268 42 H 8.762183 4.498407 2.586498 5.968666 5.893127 43 H 7.265010 2.557231 4.498852 5.744074 5.027250 44 H 3.697214 2.322655 6.407233 3.345404 2.051715 45 H 3.622479 3.890764 6.706726 2.571389 2.056593 46 H 4.225110 4.805209 5.411435 2.564162 5.211190 47 H 3.539516 4.577304 6.402692 3.901766 5.932278 48 H 4.648252 3.725630 4.679555 3.268548 5.181234 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844673 6.685048 0.000000 9 N 9.800572 12.008793 7.607230 0.000000 10 C 1.318834 1.356036 6.146593 10.855142 0.000000 11 C 2.201665 1.318032 5.759847 11.721610 2.082381 12 C 2.439070 3.586825 3.289170 9.913006 3.466703 13 C 3.202038 4.418097 2.955677 9.964661 4.225427 14 C 4.645019 5.818814 2.463788 10.009263 5.716109 15 C 5.693738 6.888561 3.133574 10.287203 6.728300 16 C 4.967971 6.462356 1.301272 8.865906 6.185765 17 C 6.454854 8.095350 2.300780 7.744558 7.708678 18 C 5.732430 7.613921 1.376304 6.844107 7.037340 19 C 8.875073 11.091602 6.465483 1.159261 9.984195 20 C 6.211022 8.284311 2.455643 5.378070 7.506453 21 C 7.213188 9.245043 3.729033 4.819456 8.466475 22 C 7.956917 10.070600 4.867342 3.501111 9.165564 23 C 7.822207 10.031941 5.070939 2.586497 9.002225 24 C 6.908558 9.155109 4.228778 3.502166 8.105108 25 C 6.045199 8.245242 2.849413 4.821268 7.313370 26 C 3.632390 4.166425 4.412010 11.316101 4.266786 27 C 4.012331 4.538970 5.170774 11.532289 4.477006 28 C 4.977548 4.960455 6.513286 12.857293 5.135877 29 C 5.566575 5.072372 7.180491 13.915868 5.588326 30 C 5.295744 4.731822 6.659309 13.745448 5.415166 31 C 4.379663 4.266385 5.336993 12.507545 4.775125 32 H 2.094259 2.144530 6.876209 10.879695 1.077355 33 H 3.224549 2.146541 6.090058 12.472445 3.140075 34 H 3.485798 5.403747 1.970500 8.147478 4.730757 35 H 5.066327 5.870426 3.315025 10.915241 6.009334 36 H 7.341718 8.952977 3.340348 7.705042 8.574210 37 H 7.604072 9.498379 4.074769 5.620175 8.837494 38 H 8.823293 10.887691 5.825361 3.481973 9.999578 39 H 7.091616 9.350207 4.862269 3.484479 8.222415 40 H 5.509654 7.694725 2.492160 5.633036 6.771587 41 H 3.961292 4.908536 4.923696 10.758060 4.543000 42 H 6.478386 5.758561 8.249019 14.924077 6.355021 43 H 6.050926 5.203953 7.413687 14.634333 6.075028 44 H 3.282402 3.901272 3.764699 10.637445 4.106548 45 H 2.613195 4.194675 2.693771 8.933680 3.810655 46 H 5.622779 7.070262 2.925519 9.532149 6.709245 47 H 6.653952 7.842350 3.442653 10.483815 7.719862 48 H 5.885569 6.796045 4.133439 11.228579 6.765431 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436322 1.547783 0.000000 14 C 4.696382 2.529180 1.560432 0.000000 15 C 5.865367 3.896806 2.549785 1.529047 0.000000 16 C 5.366279 2.891893 2.504236 1.499542 2.477738 17 C 7.055585 4.643986 4.773109 3.903976 4.683660 18 C 6.702925 4.263242 4.239925 3.656832 4.326625 19 C 10.730881 8.838382 8.884823 8.882450 9.192001 20 C 7.543674 5.242797 5.251826 4.913123 5.438548 21 C 8.527002 6.306744 6.508832 6.130943 6.726415 22 C 9.481669 7.379040 7.568521 7.321345 7.830210 23 C 9.563736 7.550160 7.588016 7.508992 7.869157 24 C 8.700994 6.691024 6.545997 6.559002 6.807634 25 C 7.655333 5.490819 5.291775 5.200810 5.507438 26 C 3.285403 2.527529 1.516868 2.516051 3.004682 27 C 4.012969 3.634665 2.525448 3.555495 3.569360 28 C 4.594277 4.770254 3.793313 4.696531 4.573517 29 C 4.610237 5.105791 4.333938 5.072112 5.081776 30 C 3.982743 4.384467 3.832075 4.406080 4.702685 31 C 3.268002 3.082674 2.547076 3.133269 3.707953 32 H 3.122399 4.452602 5.121444 6.637238 7.566271 33 H 1.077265 2.825045 3.696281 4.708102 5.894015 34 H 4.693604 2.632544 1.919701 2.485206 3.015906 35 H 4.637697 2.754616 2.157689 1.089726 2.154199 36 H 7.921241 5.584572 5.822981 4.937063 5.689251 37 H 8.699867 6.482720 6.813214 6.306015 7.011207 38 H 10.306184 8.250343 8.534689 8.253752 8.806868 39 H 9.006900 7.137729 6.876241 7.026588 7.142762 40 H 7.115668 4.986997 4.558856 4.567106 4.734462 41 H 4.517773 3.892142 2.721474 3.781397 3.656752 42 H 5.433614 6.152780 5.413272 6.115518 6.038215 43 H 4.441322 5.042811 4.676275 5.094426 5.453779 44 H 2.642315 1.086435 2.182589 2.664609 4.135039 45 H 3.274047 1.087406 2.157157 2.844978 4.211323 46 H 6.178735 4.173370 2.770772 2.157402 1.088295 47 H 6.753108 4.686828 3.498804 2.163998 1.088418 48 H 5.816564 4.236166 2.804848 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716247 6.598631 5.684847 0.000000 20 C 3.586409 2.530904 1.466113 4.218810 0.000000 21 C 4.713989 3.015912 2.496426 3.708662 1.398727 22 C 5.964505 4.393015 3.763987 2.446815 2.417087 23 C 6.305804 5.195765 4.257616 1.427237 2.791574 24 C 5.520897 4.937784 3.753299 2.446975 2.417453 25 C 4.140233 3.760641 2.478908 3.709735 1.398107 26 C 3.835227 6.192170 5.724321 10.263397 6.737373 27 C 4.829021 7.189604 6.533418 10.541570 7.367423 28 C 6.072250 8.468132 7.877779 11.884950 8.743558 29 C 6.522443 8.910952 8.509080 12.905196 9.520549 30 C 5.828075 8.133099 7.910510 12.686970 9.048362 31 C 4.498949 6.780111 6.559998 11.430303 7.715596 32 H 7.054993 8.491516 7.722537 10.091680 8.026179 33 H 5.476293 7.188386 7.020948 11.444595 8.013695 34 H 2.477796 4.222197 3.211613 7.092533 3.809383 35 H 2.117408 4.259054 4.326420 9.774867 5.691086 36 H 3.478919 1.076091 2.207046 6.598472 2.933862 37 H 4.824926 2.719827 2.721747 4.570931 2.155495 38 H 6.851605 5.051565 4.634997 2.666802 3.396735 39 H 6.157434 5.875401 4.619373 2.667673 3.397083 40 H 3.755495 4.031177 2.676363 4.581130 2.144025 41 H 4.849685 7.105759 6.273066 9.809498 6.926047 42 H 7.579713 9.970718 9.581140 13.927790 10.589093 43 H 6.472940 8.681443 8.600564 13.558815 9.809223 44 H 3.045703 4.663184 4.600447 9.538705 5.745209 45 H 2.629419 3.927539 3.453232 7.856557 4.313499 46 H 2.745260 4.784264 4.142034 8.473474 5.015609 47 H 2.699366 4.527223 4.395811 9.380064 5.560167 48 H 3.427708 5.714049 5.375587 10.151015 6.475637 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782270 2.421044 1.397344 0.000000 25 C 2.408829 2.782291 2.404397 1.382375 0.000000 26 C 8.015922 9.055275 9.003812 7.891217 6.680164 27 C 8.708992 9.622373 9.375599 8.147216 7.054294 28 C 10.085925 11.003954 10.739460 9.492767 8.420461 29 C 10.820858 11.835740 11.699296 10.512278 9.362612 30 C 10.278501 11.387203 11.411155 10.322160 9.090517 31 C 8.922179 10.050162 10.129321 9.089865 7.830288 32 H 8.945948 9.509475 9.230322 8.339500 7.699672 33 H 8.979033 10.029843 10.218214 9.385226 8.257412 34 H 5.153468 6.031275 5.848691 4.709223 3.525503 35 H 6.801678 8.063666 8.378199 7.512116 6.140201 36 H 2.910884 4.235711 5.266987 5.287557 4.292796 37 H 1.080678 2.126282 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398984 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384331 2.136880 1.079676 41 H 8.290066 9.091663 8.712547 7.427733 6.432339 42 H 11.895526 12.901780 12.739632 11.533205 10.403152 43 H 10.988177 12.147133 12.256037 11.217114 9.955610 44 H 6.706072 7.876876 8.209127 7.450263 6.202361 45 H 5.305827 6.352978 6.569273 5.800790 4.634829 46 H 6.365131 7.340227 7.213028 6.060465 4.840794 47 H 6.750569 7.894997 8.042827 7.080950 5.780492 48 H 7.781874 8.869210 8.853081 7.736171 6.466600 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711196 2.385750 1.380329 32 H 5.149632 5.149247 5.730211 6.281050 6.275909 33 H 3.380919 4.288224 4.715996 4.429879 3.545415 34 H 3.182047 3.591198 4.972927 5.854772 5.615181 35 H 2.708618 3.937671 4.875912 4.948124 4.036926 36 H 7.235139 8.258241 9.529979 9.937621 9.111307 37 H 8.324020 9.154107 10.513261 11.133297 10.468591 38 H 10.034929 10.648865 12.031307 12.830930 12.334202 39 H 8.109372 8.183231 9.480695 10.594511 10.544382 40 H 5.853401 6.107284 7.455439 8.452894 8.277057 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396152 2.140283 1.079621 2.158441 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896229 4.194358 5.172792 5.233389 4.260436 45 H 3.444036 4.433397 5.669208 6.124979 5.452127 46 H 3.359991 3.612929 4.718040 5.485938 5.324516 47 H 3.996495 4.612445 5.524004 5.913596 5.448416 48 H 2.664219 3.039706 3.796367 4.215541 3.950404 31 32 33 34 35 31 C 0.000000 32 H 5.733497 0.000000 33 H 2.923007 4.152120 0.000000 34 H 4.416674 5.373870 5.236174 0.000000 35 H 2.802297 7.008361 4.401459 3.493623 0.000000 36 H 7.761639 9.337894 8.024403 5.258288 5.199079 37 H 9.094306 9.389709 9.049198 5.699791 6.827051 38 H 10.982691 10.326626 10.833273 7.060568 8.936080 39 H 9.384614 8.349479 9.759095 4.969998 8.039356 40 H 7.073567 7.171734 7.730630 2.701180 5.585698 41 H 3.358152 5.069564 4.986165 3.153181 4.414156 42 H 3.376682 6.966423 5.203456 6.903964 5.945640 43 H 2.129216 6.955989 3.776905 6.532769 4.528229 44 H 2.969381 5.152375 2.546133 3.532451 2.452459 45 H 4.131317 4.677434 3.708982 2.391552 3.254594 46 H 4.352963 7.437623 6.384540 2.558650 3.053945 47 H 4.501071 8.581887 6.690664 3.844831 2.509815 48 H 3.199772 7.601577 5.768430 3.657298 2.478297 36 37 38 39 40 36 H 0.000000 37 H 2.266479 0.000000 38 H 4.687845 2.450182 0.000000 39 H 6.302276 4.943056 4.290438 0.000000 40 H 4.766393 4.285163 4.942096 2.466782 0.000000 41 H 8.179010 8.846191 10.141891 7.359666 5.433463 42 H 10.992792 12.211382 13.901723 11.576799 9.474450 43 H 9.606775 11.093500 13.060355 11.493208 9.188438 44 H 5.523703 6.714064 8.682964 7.989988 5.784059 45 H 4.824720 5.494446 7.202008 6.325280 4.279314 46 H 5.801817 6.805597 8.361162 6.284941 3.967225 47 H 5.430286 6.940053 8.820086 7.494098 5.126280 48 H 6.718563 8.074000 9.858515 7.989576 5.623335 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653853 6.242861 4.712682 0.000000 45 H 4.477384 7.181872 6.118684 1.767529 0.000000 46 H 3.373965 6.437811 6.187995 4.650859 4.329037 47 H 4.722747 6.817267 6.074888 4.768523 4.904856 48 H 3.317561 5.104872 4.705931 4.427620 4.775500 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390037 0.0703935 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4040300914 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3641849593 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000008 -0.000018 0.000020 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 830. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2387 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3272. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3092 1661. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000160 0.000004992 0.000001690 2 9 0.000002394 0.000003506 0.000001535 3 9 -0.000001642 -0.000001468 -0.000000901 4 8 -0.000000648 -0.000001043 -0.000000417 5 7 0.000003564 -0.000000646 0.000000289 6 7 0.000003924 -0.000003339 -0.000000944 7 7 0.000005908 -0.000002824 -0.000000751 8 7 -0.000001238 0.000001200 0.000000237 9 7 -0.000003359 -0.000006342 -0.000002669 10 6 0.000004620 -0.000003074 0.000000768 11 6 0.000004895 -0.000000523 0.000001152 12 6 0.000002411 0.000000221 0.000000564 13 6 0.000000178 0.000001083 0.000000254 14 6 -0.000000750 0.000002529 0.000000668 15 6 -0.000003019 0.000002809 0.000000467 16 6 -0.000000920 0.000001688 0.000000550 17 6 -0.000000501 0.000002435 0.000000663 18 6 -0.000000829 0.000001296 0.000000371 19 6 -0.000002644 -0.000005014 -0.000002364 20 6 -0.000001471 -0.000000336 -0.000000373 21 6 -0.000000960 -0.000000412 -0.000000427 22 6 -0.000001392 -0.000001839 -0.000000969 23 6 -0.000002534 -0.000003491 -0.000001468 24 6 -0.000003009 -0.000003577 -0.000001834 25 6 -0.000002445 -0.000002056 -0.000001089 26 6 0.000000388 0.000000870 0.000000344 27 6 -0.000000759 -0.000000431 -0.000000186 28 6 -0.000000955 -0.000000104 -0.000000062 29 6 0.000000392 0.000001220 0.000000390 30 6 0.000001323 0.000002477 0.000001180 31 6 0.000001294 0.000002322 0.000001031 32 1 0.000005188 -0.000005155 -0.000000862 33 1 0.000005450 0.000000843 0.000001288 34 1 -0.000000986 -0.000000911 -0.000000548 35 1 -0.000000051 0.000003836 0.000001319 36 1 -0.000000126 0.000003389 0.000001187 37 1 -0.000000171 0.000000848 0.000000262 38 1 -0.000001012 -0.000001839 -0.000000785 39 1 -0.000003659 -0.000004817 -0.000002284 40 1 -0.000002865 -0.000002116 -0.000001201 41 1 -0.000001577 -0.000001478 -0.000000795 42 1 0.000000276 0.000001335 0.000000507 43 1 0.000002169 0.000003642 0.000001630 44 1 0.000003242 0.000001809 0.000001228 45 1 0.000002445 0.000000010 0.000000412 46 1 -0.000003850 0.000001505 -0.000000180 47 1 -0.000003790 0.000004057 0.000000695 48 1 -0.000003060 0.000002913 0.000000428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006342 RMS 0.000002245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000630 RMS 0.000000097 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 27 DE= -4.23D-11 DEPred=-3.70D-11 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00207 0.00261 0.00320 0.00373 0.00620 Eigenvalues --- 0.00866 0.01120 0.01358 0.01683 0.01768 Eigenvalues --- 0.01837 0.01873 0.01915 0.02109 0.02122 Eigenvalues --- 0.02183 0.02192 0.02228 0.02235 0.02240 Eigenvalues --- 0.02250 0.02256 0.02263 0.02269 0.02282 Eigenvalues --- 0.02297 0.02310 0.02315 0.02322 0.02445 Eigenvalues --- 0.02550 0.02659 0.02795 0.03843 0.04534 Eigenvalues --- 0.04978 0.05060 0.05354 0.05506 0.05623 Eigenvalues --- 0.05701 0.05951 0.06130 0.06504 0.06834 Eigenvalues --- 0.07421 0.08076 0.08354 0.09615 0.12806 Eigenvalues --- 0.15376 0.15726 0.15896 0.15967 0.15982 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16006 Eigenvalues --- 0.16037 0.16102 0.16333 0.16691 0.17295 Eigenvalues --- 0.18995 0.19551 0.20420 0.22031 0.22293 Eigenvalues --- 0.22794 0.23081 0.23178 0.23834 0.23912 Eigenvalues --- 0.24364 0.24394 0.24608 0.24993 0.25038 Eigenvalues --- 0.25092 0.25512 0.25724 0.25964 0.26771 Eigenvalues --- 0.29364 0.29849 0.30870 0.31513 0.31727 Eigenvalues --- 0.33278 0.34273 0.34645 0.34936 0.35032 Eigenvalues --- 0.35082 0.35121 0.35351 0.35837 0.35944 Eigenvalues --- 0.35954 0.35996 0.36028 0.36035 0.36173 Eigenvalues --- 0.36358 0.36449 0.36515 0.36804 0.38225 Eigenvalues --- 0.39102 0.40306 0.41299 0.42229 0.42929 Eigenvalues --- 0.43379 0.44025 0.46112 0.46199 0.46669 Eigenvalues --- 0.47208 0.47478 0.47718 0.47952 0.48372 Eigenvalues --- 0.48878 0.49401 0.50027 0.52603 0.53046 Eigenvalues --- 0.53287 0.53675 0.54607 0.56172 0.60213 Eigenvalues --- 0.64647 0.67152 1.28627 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-2.70433625D-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= 2.06566033D-03 Quartic linear search produced a step of -0.23872. Iteration 1 RMS(Cart)= 0.00001506 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 -0.00000 0.00000 0.00000 3.27244 R2 3.23561 0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 0.00000 -0.00000 0.00000 0.00000 2.65388 R6 1.83695 -0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 0.00000 -0.00000 0.00000 0.00000 2.54841 R8 2.53797 -0.00000 -0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 -0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 -0.00000 -0.00000 0.00000 0.00000 2.49224 R11 2.56254 0.00000 0.00000 -0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 -0.00000 -0.00000 0.00000 0.00000 2.60084 R15 2.19069 -0.00000 -0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 -0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 -0.00000 -0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 -0.00000 -0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 -0.00000 -0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 0.00000 0.00000 -0.00000 0.00000 2.94879 R22 2.86647 -0.00000 -0.00000 0.00000 0.00000 2.86647 R23 2.88948 0.00000 -0.00000 0.00000 0.00000 2.88948 R24 2.83372 0.00000 -0.00000 0.00000 0.00000 2.83372 R25 2.05928 0.00000 -0.00000 0.00000 0.00000 2.05928 R26 2.05658 -0.00000 -0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 -0.00000 0.00000 2.05681 R28 2.05699 0.00000 -0.00000 0.00000 0.00000 2.05699 R29 2.58387 -0.00000 -0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 0.00000 0.00000 -0.00000 0.00000 2.03352 R31 2.77055 -0.00000 -0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 -0.00000 -0.00000 0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 -0.00000 0.00000 -0.00000 2.64204 R35 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 0.00000 0.00000 -0.00000 0.00000 2.04219 R37 2.64295 -0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 -0.00000 -0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 -0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 -0.00000 -0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 0.00000 -0.00000 0.00000 0.00000 2.62655 R45 2.61249 0.00000 -0.00000 0.00000 0.00000 2.61249 R46 2.03735 -0.00000 -0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 -0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 0.00000 -0.00000 0.00000 0.00000 2.62281 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 -0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 -0.00000 -0.00000 0.00000 -0.00000 1.56190 A2 1.85595 0.00000 0.00000 -0.00000 -0.00000 1.85595 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12652 0.00000 0.00000 0.00000 0.00000 2.12652 A5 2.23828 -0.00000 -0.00000 -0.00000 -0.00000 2.23828 A6 1.78433 -0.00000 -0.00000 -0.00000 -0.00000 1.78433 A7 1.78512 0.00000 0.00000 0.00000 0.00000 1.78512 A8 1.95843 0.00000 -0.00000 0.00000 0.00000 1.95843 A9 2.01205 0.00000 -0.00000 -0.00000 -0.00000 2.01205 A10 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A11 2.15007 -0.00000 -0.00000 0.00000 0.00000 2.15007 A12 1.92748 -0.00000 -0.00000 -0.00000 -0.00000 1.92748 A13 2.13866 0.00000 -0.00000 0.00000 0.00000 2.13866 A14 2.21698 -0.00000 0.00000 -0.00000 -0.00000 2.21698 A15 1.97194 0.00000 0.00000 0.00000 0.00000 1.97194 A16 1.87898 -0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.88470 0.00000 -0.00000 0.00000 0.00000 1.88470 A18 1.93174 -0.00000 0.00000 -0.00000 -0.00000 1.93174 A19 1.89592 0.00000 -0.00000 0.00000 0.00000 1.89592 A20 1.89888 0.00000 0.00000 -0.00000 -0.00000 1.89888 A21 1.91452 0.00000 -0.00000 0.00000 0.00000 1.91452 A22 1.92787 0.00000 0.00000 0.00000 0.00000 1.92787 A23 1.86674 -0.00000 0.00000 -0.00000 -0.00000 1.86674 A24 1.90099 -0.00000 -0.00000 -0.00000 -0.00000 1.90099 A25 1.93940 0.00000 0.00000 -0.00000 -0.00000 1.93940 A26 1.91438 0.00000 0.00000 0.00000 0.00000 1.91438 A27 1.94144 0.00000 0.00000 0.00000 0.00000 1.94144 A28 1.91691 -0.00000 -0.00000 0.00000 0.00000 1.91691 A29 1.87947 -0.00000 -0.00000 -0.00000 -0.00000 1.87947 A30 1.91619 -0.00000 0.00000 0.00000 0.00000 1.91619 A31 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A32 1.89700 -0.00000 0.00000 -0.00000 -0.00000 1.89700 A33 1.91786 0.00000 0.00000 -0.00000 -0.00000 1.91786 A34 1.92685 -0.00000 -0.00000 0.00000 0.00000 1.92685 A35 1.92851 0.00000 -0.00000 0.00000 0.00000 1.92851 A36 1.89886 -0.00000 -0.00000 0.00000 0.00000 1.89886 A37 1.89673 -0.00000 -0.00000 -0.00000 -0.00000 1.89673 A38 1.89439 -0.00000 0.00000 -0.00000 -0.00000 1.89439 A39 1.98566 -0.00000 0.00000 -0.00000 -0.00000 1.98566 A40 2.14988 -0.00000 0.00000 -0.00000 -0.00000 2.14988 A41 2.14761 0.00000 -0.00000 0.00000 0.00000 2.14761 A42 1.92937 0.00000 -0.00000 0.00000 0.00000 1.92937 A43 2.10588 0.00000 0.00000 -0.00000 -0.00000 2.10588 A44 2.24780 -0.00000 -0.00000 0.00000 0.00000 2.24780 A45 1.98937 -0.00000 0.00000 -0.00000 -0.00000 1.98937 A46 2.08545 0.00000 -0.00000 0.00000 0.00000 2.08545 A47 2.20833 -0.00000 -0.00000 -0.00000 -0.00000 2.20833 A48 2.11579 -0.00000 -0.00000 -0.00000 -0.00000 2.11579 A49 2.09186 0.00000 -0.00000 0.00000 0.00000 2.09186 A50 2.07553 0.00000 0.00000 -0.00000 -0.00000 2.07553 A51 2.10838 -0.00000 -0.00000 0.00000 0.00000 2.10838 A52 2.09833 0.00000 -0.00000 0.00000 0.00000 2.09833 A53 2.07639 -0.00000 0.00000 -0.00000 -0.00000 2.07639 A54 2.09019 -0.00000 -0.00000 0.00000 0.00000 2.09019 A55 2.10031 -0.00000 0.00000 -0.00000 -0.00000 2.10031 A56 2.09266 0.00000 -0.00000 0.00000 0.00000 2.09266 A57 2.09374 0.00000 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2.06295 A76 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A77 2.12099 0.00000 0.00000 0.00000 0.00000 2.12099 A78 2.07770 0.00000 0.00000 0.00000 0.00000 2.07770 A79 2.12204 0.00000 0.00000 -0.00000 -0.00000 2.12204 A80 2.08344 -0.00000 -0.00000 -0.00000 -0.00000 2.08344 A81 2.07417 0.00000 0.00000 0.00000 0.00000 2.07417 A82 2.05734 -0.00000 -0.00000 -0.00000 -0.00000 2.05734 A83 2.15148 -0.00000 0.00000 -0.00000 -0.00000 2.15148 A84 3.14103 -0.00000 -0.00000 -0.00000 -0.00000 3.14103 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00037 -0.00000 -0.00000 -0.00001 -0.00001 0.00036 D2 3.13328 -0.00000 0.00000 -0.00001 -0.00000 3.13328 D3 0.00538 0.00000 0.00000 0.00001 0.00001 0.00539 D4 -3.11981 0.00000 0.00000 0.00000 0.00000 -3.11981 D5 1.23305 -0.00000 0.00000 -0.00001 -0.00001 1.23304 D6 -0.86260 0.00000 0.00000 -0.00001 -0.00001 -0.86261 D7 -2.94506 0.00000 0.00000 -0.00001 -0.00001 -2.94506 D8 0.00639 0.00000 0.00000 0.00000 0.00001 0.00640 D9 3.07635 0.00000 0.00000 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3.13356 0.00000 0.00000 0.00000 0.00000 3.13356 D119 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12212 0.00000 -0.00000 -0.00000 -0.00000 3.12212 D122 0.00185 -0.00000 -0.00000 -0.00000 -0.00000 0.00185 D123 -0.01631 0.00000 -0.00000 0.00000 0.00000 -0.01631 D124 -3.13658 -0.00000 -0.00000 0.00000 0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.622381D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901853 8.101449 6.704198 2 9 0 -1.704613 11.027380 3.033253 3 9 0 2.317899 9.179417 -0.077785 4 8 0 1.178721 8.316893 4.486442 5 7 0 1.080420 11.284847 4.982743 6 7 0 2.363010 11.070259 5.339849 7 7 0 2.165405 13.019790 4.214695 8 7 0 -0.479054 7.325840 6.511568 9 7 0 3.573599 4.012803 12.031510 10 6 0 2.969530 12.137784 4.858344 11 6 0 0.983857 12.443663 4.310758 12 6 0 0.046641 10.313045 5.239232 13 6 0 0.063799 9.133619 4.237088 14 6 0 -1.256572 8.316983 4.394174 15 6 0 -1.258418 7.086959 3.485867 16 6 0 -1.425897 7.893483 5.822672 17 6 0 -2.170096 7.374629 8.070922 18 6 0 -0.876437 7.028207 7.795201 19 6 0 2.818885 4.524014 11.315300 20 6 0 0.069647 6.386338 8.713033 21 6 0 -0.206033 6.278513 10.080077 22 6 0 0.689003 5.667080 10.935953 23 6 0 1.889066 5.153234 10.434095 24 6 0 2.177902 5.258868 9.071016 25 6 0 1.273069 5.870022 8.223238 26 6 0 0.190193 9.631055 2.809688 27 6 0 1.219902 9.176769 1.992216 28 6 0 1.314244 9.633866 0.690913 29 6 0 0.417196 10.536731 0.151822 30 6 0 -0.612058 11.000292 0.959353 31 6 0 -0.703510 10.541406 2.257955 32 1 0 4.029083 12.287909 4.982852 33 1 0 0.047283 12.817218 3.931566 34 1 0 1.001542 7.861354 5.326689 35 1 0 -2.084781 8.971416 4.123452 36 1 0 -2.727173 7.231249 8.980361 37 1 0 -1.121407 6.686635 10.484294 38 1 0 0.469686 5.590203 11.990829 39 1 0 3.104948 4.861114 8.684519 40 1 0 1.490089 5.946736 7.168384 41 1 0 1.939305 8.473058 2.378983 42 1 0 0.526697 10.868998 -0.869545 43 1 0 -1.338834 11.711836 0.596626 44 1 0 -0.907914 10.830800 5.206130 45 1 0 0.197140 9.919343 6.241629 46 1 0 -0.406037 6.452291 3.720453 47 1 0 -2.172355 6.512852 3.626487 48 1 0 -1.194076 7.384760 2.440860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844615 0.000000 3 F 8.625724 5.410557 0.000000 4 O 4.649295 4.215698 4.782660 0.000000 5 N 5.381071 3.409284 5.618997 3.010769 0.000000 6 N 6.196294 4.676300 5.738299 3.116387 1.348558 7 N 7.487644 4.510272 5.761692 4.812965 2.185662 8 N 2.551202 5.225138 7.394475 2.798489 4.521394 9 N 9.328920 12.571096 13.225192 9.010477 10.429941 10 C 7.360184 5.139219 5.791539 4.236097 2.076466 11 C 6.299374 3.296323 5.629767 4.135102 1.343035 12 C 3.966219 2.905772 5.891892 2.415144 1.441834 13 C 3.993381 2.857067 4.868387 1.404375 2.493452 14 C 2.844225 3.065795 5.789564 2.437040 3.823109 15 C 3.753362 3.991349 5.465165 2.907496 5.033197 16 C 1.731700 4.204741 7.105281 2.957840 4.299820 17 C 1.712212 6.239982 9.476327 4.995091 5.949160 18 C 2.538591 6.273389 8.764439 4.102716 5.464265 19 C 8.172340 11.460721 12.317717 7.981816 9.425094 20 C 3.975781 7.546335 9.493914 4.777150 6.239561 21 C 4.689040 8.628744 10.861291 6.112389 7.259556 22 C 6.060375 9.844536 11.674427 6.989817 8.194707 23 C 6.749593 10.109035 11.264709 6.774062 8.244260 24 C 6.283789 9.208921 9.954439 5.600732 7.364160 25 C 4.971591 7.899423 8.997263 4.467631 6.313339 26 C 5.202658 2.364318 3.615052 2.348555 2.872229 27 C 6.352004 3.614043 2.343183 2.638606 3.661516 28 C 7.502225 4.067178 1.343407 4.019804 4.604370 29 C 7.738237 3.611850 2.346847 4.929151 4.933290 30 C 6.830058 2.344242 3.602206 4.779945 4.374143 31 C 5.527674 1.356269 4.054578 3.668433 3.340597 32 H 8.278125 6.185883 6.180689 4.913243 3.114602 33 H 6.214770 2.660757 5.870620 4.673432 2.126148 34 H 4.146284 4.754666 5.716504 0.972072 3.441631 35 H 2.843361 2.357976 6.089109 3.348224 4.013583 36 H 2.443088 7.129118 10.549792 6.052267 6.849114 37 H 4.411441 8.642928 11.384213 6.627410 7.500577 38 H 6.754413 10.701805 12.725949 8.015822 9.050703 39 H 7.106553 9.648395 9.800263 5.768589 7.685454 40 H 4.914001 7.288236 7.977623 3.592689 5.782758 41 H 6.502490 4.497863 2.584180 2.245942 3.927264 42 H 8.762184 4.498407 2.586498 5.968666 5.893117 43 H 7.265010 2.557230 4.498852 5.744074 5.027240 44 H 3.697209 2.322664 6.407237 3.345403 2.051715 45 H 3.622494 3.890770 6.706720 2.571387 2.056594 46 H 4.225110 4.805203 5.411437 2.564164 5.211193 47 H 3.539508 4.577299 6.402701 3.901768 5.932277 48 H 4.648247 3.725622 4.679566 3.268554 5.181234 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844680 6.685048 0.000000 9 N 9.800588 12.008806 7.607231 0.000000 10 C 1.318834 1.356036 6.146600 10.855161 0.000000 11 C 2.201665 1.318032 5.759842 11.721611 2.082381 12 C 2.439070 3.586824 3.289162 9.912997 3.466703 13 C 3.202035 4.418097 2.955675 9.964661 4.225428 14 C 4.645019 5.818809 2.463789 10.009266 5.716110 15 C 5.693739 6.888559 3.133583 10.287217 6.728304 16 C 4.967981 6.462357 1.301272 8.865907 6.185773 17 C 6.454881 8.095363 2.300780 7.744557 7.708700 18 C 5.732448 7.613928 1.376304 6.844107 7.037356 19 C 8.875087 11.091611 6.465483 1.159261 9.984211 20 C 6.211038 8.284319 2.455643 5.378070 7.506469 21 C 7.213222 9.245066 3.729034 4.819455 8.466508 22 C 7.956948 10.070622 4.867343 3.501110 9.165596 23 C 7.822222 10.031949 5.070939 2.586497 9.002241 24 C 6.908555 9.155103 4.228777 3.502167 8.105107 25 C 6.045194 8.245233 2.849413 4.821269 7.313367 26 C 3.632376 4.166417 4.412009 11.316103 4.266778 27 C 4.012312 4.538965 5.170776 11.532296 4.476996 28 C 4.977523 4.960443 6.513289 12.857300 5.135860 29 C 5.566550 5.072353 7.180492 13.915873 5.588303 30 C 5.295722 4.731800 6.659308 13.745450 5.415145 31 C 4.379647 4.266368 5.336991 12.507546 4.775109 32 H 2.094259 2.144530 6.876220 10.879726 1.077355 33 H 3.224549 2.146541 6.090047 12.472438 3.140075 34 H 3.485805 5.403755 1.970502 8.147481 4.730769 35 H 5.066321 5.870413 3.315023 10.915241 6.009327 36 H 7.341749 8.952994 3.340348 7.705040 8.574236 37 H 7.604120 9.498414 4.074770 5.620173 8.837540 38 H 8.823334 10.887722 5.825362 3.481971 9.999619 39 H 7.091598 9.350190 4.862269 3.484482 8.222401 40 H 5.509630 7.694701 2.492159 5.633037 6.771566 41 H 3.961275 4.908536 4.923700 10.758069 4.542995 42 H 6.478359 5.758539 8.249020 14.924083 6.354995 43 H 6.050904 5.203928 7.413685 14.634333 6.075004 44 H 3.282402 3.901270 3.764683 10.637427 4.106547 45 H 2.613198 4.194675 2.693764 8.933667 3.810656 46 H 5.622783 7.070264 2.925533 9.532171 6.709253 47 H 6.653954 7.842346 3.442660 10.483828 7.719865 48 H 5.885567 6.796041 4.133448 11.228597 6.765433 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436325 1.547783 0.000000 14 C 4.696378 2.529180 1.560432 0.000000 15 C 5.865366 3.896806 2.549786 1.529047 0.000000 16 C 5.366277 2.891893 2.504237 1.499542 2.477739 17 C 7.055590 4.643994 4.773114 3.903976 4.683657 18 C 6.702924 4.263239 4.239926 3.656833 4.326629 19 C 10.730880 8.838372 8.884821 8.882452 9.192014 20 C 7.543672 5.242790 5.251825 4.913124 5.438556 21 C 8.527013 6.306748 6.508837 6.130945 6.726419 22 C 9.481678 7.379041 7.568525 7.321347 7.830217 23 C 9.563734 7.550151 7.588014 7.508994 7.869169 24 C 8.700981 6.691004 6.545990 6.559003 6.807650 25 C 7.655318 5.490799 5.291766 5.200810 5.507454 26 C 3.285404 2.527529 1.516868 2.516051 3.004683 27 C 4.012973 3.634663 2.525448 3.555497 3.569365 28 C 4.594278 4.770252 3.793312 4.696533 4.573521 29 C 4.610233 5.105790 4.333938 5.072114 5.081778 30 C 3.982736 4.384468 3.832075 4.406080 4.702683 31 C 3.267995 3.082676 2.547076 3.133268 3.707950 32 H 3.122399 4.452602 5.121444 6.637239 7.566275 33 H 1.077265 2.825044 3.696285 4.708095 5.894012 34 H 4.693611 2.632541 1.919701 2.485209 3.015913 35 H 4.637685 2.754613 2.157688 1.089726 2.154199 36 H 7.921249 5.584582 5.822986 4.937063 5.689247 37 H 8.699888 6.482735 6.813224 6.306018 7.011207 38 H 10.306200 8.250349 8.534696 8.253754 8.806872 39 H 9.006878 7.137702 6.876229 7.026589 7.142782 40 H 7.115642 4.986965 4.558840 4.567106 4.734483 41 H 4.517780 3.892139 2.721473 3.781400 3.656760 42 H 5.433609 6.152780 5.413273 6.115519 6.038217 43 H 4.441311 5.042812 4.676275 5.094426 5.453776 44 H 2.642312 1.086435 2.182588 2.664604 4.135034 45 H 3.274046 1.087406 2.157157 2.844983 4.211327 46 H 6.178738 4.173371 2.770771 2.157402 1.088295 47 H 6.753104 4.686828 3.498805 2.163999 1.088418 48 H 5.816563 4.236168 2.804851 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716247 6.598630 5.684847 0.000000 20 C 3.586409 2.530904 1.466113 4.218810 0.000000 21 C 4.713990 3.015911 2.496426 3.708662 1.398727 22 C 5.964505 4.393014 3.763987 2.446815 2.417087 23 C 6.305805 5.195765 4.257616 1.427237 2.791574 24 C 5.520897 4.937785 3.753299 2.446975 2.417453 25 C 4.140233 3.760641 2.478908 3.709735 1.398107 26 C 3.835228 6.192173 5.724322 10.263398 6.737374 27 C 4.829023 7.189608 6.533421 10.541574 7.367426 28 C 6.072253 8.468135 7.877782 11.884954 8.743562 29 C 6.522445 8.910955 8.509082 12.905198 9.520551 30 C 5.828075 8.133101 7.910510 12.686969 9.048361 31 C 4.498949 6.780113 6.559997 11.430301 7.715594 32 H 7.055004 8.491544 7.722558 10.091707 8.026203 33 H 5.476286 7.188381 7.020939 11.444586 8.013685 34 H 2.477800 4.222204 3.211618 7.092534 3.809387 35 H 2.117408 4.259053 4.326419 9.774866 5.691085 36 H 3.478919 1.076091 2.207046 6.598472 2.933862 37 H 4.824927 2.719825 2.721747 4.570931 2.155495 38 H 6.851606 5.051563 4.634997 2.666802 3.396735 39 H 6.157434 5.875402 4.619373 2.667673 3.397083 40 H 3.755495 4.031179 2.676364 4.581130 2.144025 41 H 4.849688 7.105764 6.273070 9.809504 6.926052 42 H 7.579715 9.970720 9.581142 13.927793 10.589095 43 H 6.472940 8.681444 8.600563 13.558813 9.809221 44 H 3.045695 4.663181 4.600435 9.538687 5.745193 45 H 2.629426 3.927555 3.453234 7.856543 4.313493 46 H 2.745263 4.784265 4.142043 8.473493 5.015623 47 H 2.699365 4.527214 4.395812 9.380075 5.560173 48 H 3.427709 5.714045 5.375592 10.151031 6.475646 21 22 23 24 25 21 C 0.000000 22 C 1.381109 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782270 2.421043 1.397344 0.000000 25 C 2.408829 2.782291 2.404397 1.382375 0.000000 26 C 8.015928 9.055280 9.003812 7.891212 6.680158 27 C 8.709000 9.622380 9.375603 8.147215 7.054292 28 C 10.085933 11.003962 10.739464 9.492767 8.420460 29 C 10.820864 11.835746 11.699299 10.512276 9.362609 30 C 10.278505 11.387206 11.411154 10.322155 9.090511 31 C 8.922182 10.050164 10.129320 9.089859 7.830281 32 H 8.945991 9.509518 9.230348 8.339507 7.699675 33 H 8.979033 10.029841 10.218204 9.385208 8.257393 34 H 5.153477 6.031282 5.848693 4.709218 3.525497 35 H 6.801677 8.063665 8.378197 7.512115 6.140199 36 H 2.910881 4.235709 5.266987 5.287558 4.292797 37 H 1.080678 2.126282 3.378874 3.862812 3.393044 38 H 2.140406 1.080172 2.151511 3.398984 3.862442 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384331 2.136880 1.079676 41 H 8.290075 9.091672 8.712553 7.427734 6.432338 42 H 11.895532 12.901786 12.739635 11.533204 10.403150 43 H 10.988180 12.147135 12.256036 11.217108 9.955604 44 H 6.706066 7.876867 8.209109 7.450237 6.202334 45 H 5.305834 6.352979 6.569260 5.800765 4.634803 46 H 6.365141 7.340240 7.213046 6.060489 4.840817 47 H 6.750568 7.894999 8.042837 7.080968 5.780510 48 H 7.781880 8.869218 8.853095 7.736189 6.466617 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711196 2.385750 1.380329 32 H 5.149620 5.149232 5.730186 6.281020 6.275882 33 H 3.380927 4.288238 4.716010 4.429890 3.545420 34 H 3.182047 3.591198 4.972927 5.854772 5.615181 35 H 2.708617 3.937673 4.875914 4.948125 4.036926 36 H 7.235143 8.258245 9.529982 9.937624 9.111309 37 H 8.324031 9.154118 10.513272 11.133307 10.468599 38 H 10.034936 10.648875 12.031317 12.830938 12.334208 39 H 8.109363 8.183226 9.480692 10.594506 10.544374 40 H 5.853390 6.107277 7.455433 8.452887 8.277048 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396152 2.140283 1.079621 2.158441 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896232 4.194361 5.172796 5.233395 4.260443 45 H 3.444035 4.433392 5.669203 6.124977 5.452128 46 H 3.359989 3.612930 4.718040 5.485936 5.324512 47 H 3.996497 4.612451 5.524011 5.913601 5.448417 48 H 2.664222 3.039716 3.796375 4.215545 3.950402 31 32 33 34 35 31 C 0.000000 32 H 5.733479 0.000000 33 H 2.923010 4.152120 0.000000 34 H 4.416674 5.373883 5.236179 0.000000 35 H 2.802295 7.008354 4.401444 3.493624 0.000000 36 H 7.761642 9.337927 8.024399 5.258295 5.199078 37 H 9.094314 9.389765 9.049206 5.699805 6.827051 38 H 10.982697 10.326680 10.833277 7.060578 8.936080 39 H 9.384604 8.349470 9.759071 4.969988 8.039354 40 H 7.073555 7.171717 7.730602 2.701163 5.585696 41 H 3.358151 5.069555 4.986179 3.153180 4.414159 42 H 3.376682 6.966388 5.203467 6.903964 5.945642 43 H 2.129215 6.955960 3.776906 6.532769 4.528227 44 H 2.969388 5.152374 2.546129 3.532445 2.452451 45 H 4.131319 4.677437 3.708980 2.391547 3.254598 46 H 4.352958 7.437633 6.384541 2.558658 3.053945 47 H 4.501070 8.581891 6.690657 3.844837 2.509817 48 H 3.199769 7.601578 5.768430 3.657307 2.478295 36 37 38 39 40 36 H 0.000000 37 H 2.266474 0.000000 38 H 4.687842 2.450181 0.000000 39 H 6.302278 4.943056 4.290438 0.000000 40 H 4.766396 4.285163 4.942096 2.466781 0.000000 41 H 8.179015 8.846204 10.141903 7.359663 5.433457 42 H 10.992795 12.211391 13.901732 11.576795 9.474444 43 H 9.606777 11.093507 13.060360 11.493199 9.188427 44 H 5.523703 6.714067 8.682959 7.989957 5.784025 45 H 4.824739 5.494468 7.202016 6.325246 4.279276 46 H 5.801817 6.805602 8.361172 6.284968 3.967255 47 H 5.430274 6.940044 8.820084 7.494122 5.126307 48 H 6.718558 8.074001 9.858521 7.989598 5.623357 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653854 6.242867 4.712690 0.000000 45 H 4.477377 7.181870 6.118686 1.767529 0.000000 46 H 3.373969 6.437808 6.187990 4.650855 4.329041 47 H 4.722756 6.817272 6.074887 4.768517 4.904860 48 H 3.317574 5.104876 4.705926 4.427618 4.775504 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390041 0.0703935 0.0657190 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4041489402 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3643037976 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000004 -0.000006 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3429. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3190 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3429. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2369 627. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000190 0.000004028 0.000001409 2 9 0.000002413 0.000003522 0.000001709 3 9 -0.000001681 -0.000001475 -0.000000862 4 8 -0.000000698 -0.000001132 -0.000000335 5 7 0.000003692 -0.000000905 0.000000340 6 7 0.000003455 -0.000002603 0.000000251 7 7 0.000005957 -0.000001868 0.000000883 8 7 -0.000001347 0.000000766 -0.000000087 9 7 -0.000003247 -0.000006241 -0.000002811 10 6 0.000004870 -0.000003995 -0.000001240 11 6 0.000005119 -0.000000995 0.000000437 12 6 0.000002546 0.000000398 0.000000481 13 6 0.000000020 0.000000940 0.000000234 14 6 -0.000000773 0.000002606 0.000000649 15 6 -0.000002948 0.000002883 0.000000568 16 6 -0.000000346 0.000002639 0.000000858 17 6 -0.000000399 0.000003248 0.000000984 18 6 -0.000001011 0.000001016 0.000000108 19 6 -0.000002849 -0.000005182 -0.000002059 20 6 -0.000001500 -0.000000528 -0.000000381 21 6 -0.000000937 -0.000000285 -0.000000294 22 6 -0.000001395 -0.000001941 -0.000000893 23 6 -0.000002425 -0.000003442 -0.000001611 24 6 -0.000002909 -0.000003520 -0.000001777 25 6 -0.000002461 -0.000002174 -0.000001206 26 6 0.000000306 0.000000785 0.000000371 27 6 -0.000000699 -0.000000402 -0.000000261 28 6 -0.000000886 -0.000000088 -0.000000100 29 6 0.000000351 0.000001198 0.000000415 30 6 0.000001347 0.000002497 0.000001108 31 6 0.000001292 0.000002327 0.000000984 32 1 0.000005126 -0.000005158 -0.000000836 33 1 0.000005383 0.000000878 0.000001209 34 1 -0.000001040 -0.000000907 -0.000000568 35 1 -0.000000096 0.000003711 0.000001266 36 1 -0.000000085 0.000003478 0.000001177 37 1 -0.000000154 0.000000844 0.000000239 38 1 -0.000001001 -0.000001849 -0.000000801 39 1 -0.000003656 -0.000004796 -0.000002275 40 1 -0.000002872 -0.000002076 -0.000001199 41 1 -0.000001582 -0.000001500 -0.000000810 42 1 0.000000271 0.000001331 0.000000511 43 1 0.000002183 0.000003632 0.000001641 44 1 0.000003105 0.000001888 0.000001196 45 1 0.000002406 -0.000000026 0.000000394 46 1 -0.000003816 0.000001463 -0.000000155 47 1 -0.000003788 0.000004061 0.000000681 48 1 -0.000003051 0.000002947 0.000000456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006241 RMS 0.000002240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000439 RMS 0.000000076 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 28 DE= 5.46D-12 DEPred=-1.62D-11 R=-3.36D-01 Trust test=-3.36D-01 RLast= 6.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00209 0.00263 0.00320 0.00368 0.00602 Eigenvalues --- 0.00862 0.01116 0.01354 0.01683 0.01775 Eigenvalues --- 0.01838 0.01876 0.01914 0.02112 0.02122 Eigenvalues --- 0.02183 0.02192 0.02228 0.02235 0.02240 Eigenvalues --- 0.02250 0.02256 0.02263 0.02269 0.02282 Eigenvalues --- 0.02297 0.02309 0.02316 0.02321 0.02482 Eigenvalues --- 0.02545 0.02670 0.02820 0.03840 0.04548 Eigenvalues --- 0.04960 0.05139 0.05354 0.05492 0.05621 Eigenvalues --- 0.05702 0.05909 0.06059 0.06503 0.06860 Eigenvalues --- 0.07426 0.08152 0.08379 0.09615 0.12806 Eigenvalues --- 0.15390 0.15733 0.15894 0.15966 0.15981 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16006 Eigenvalues --- 0.16039 0.16106 0.16314 0.16729 0.17284 Eigenvalues --- 0.18988 0.19515 0.20362 0.22029 0.22277 Eigenvalues --- 0.22816 0.23102 0.23159 0.23825 0.23913 Eigenvalues --- 0.24313 0.24387 0.24606 0.24993 0.25033 Eigenvalues --- 0.25094 0.25520 0.25728 0.25997 0.26786 Eigenvalues --- 0.29422 0.29870 0.30857 0.31473 0.31694 Eigenvalues --- 0.33283 0.34312 0.34677 0.34935 0.35030 Eigenvalues --- 0.35084 0.35116 0.35350 0.35837 0.35943 Eigenvalues --- 0.35954 0.35996 0.36029 0.36036 0.36168 Eigenvalues --- 0.36360 0.36446 0.36508 0.36832 0.38216 Eigenvalues --- 0.39100 0.40321 0.41323 0.42237 0.42929 Eigenvalues --- 0.43372 0.44013 0.46110 0.46179 0.46696 Eigenvalues --- 0.47207 0.47474 0.47697 0.47972 0.48377 Eigenvalues --- 0.48883 0.49355 0.50070 0.52588 0.53072 Eigenvalues --- 0.53273 0.53695 0.54624 0.56143 0.60197 Eigenvalues --- 0.64609 0.67156 1.28624 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.59376560D-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= 2.09470642D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005078 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 -0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 -0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 -0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 -0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 -0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 -0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 -0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 -0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 -0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 -0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 -0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 -0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 -0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 -0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 -0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 -0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 -0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 -0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85595 -0.00000 0.00000 0.00000 0.00000 1.85595 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12652 -0.00000 0.00000 -0.00000 -0.00000 2.12652 A5 2.23828 0.00000 0.00000 0.00000 0.00000 2.23828 A6 1.78433 0.00000 0.00000 -0.00000 -0.00000 1.78433 A7 1.78512 -0.00000 0.00000 -0.00000 -0.00000 1.78512 A8 1.95843 -0.00000 0.00000 -0.00000 -0.00000 1.95843 A9 2.01205 0.00000 0.00000 0.00000 0.00000 2.01205 A10 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A11 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A12 1.92748 0.00000 0.00000 0.00000 0.00000 1.92748 A13 2.13866 0.00000 0.00000 -0.00000 -0.00000 2.13866 A14 2.21698 -0.00000 0.00000 -0.00000 -0.00000 2.21698 A15 1.97194 0.00000 0.00000 0.00000 0.00000 1.97194 A16 1.87898 -0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.88470 -0.00000 0.00000 -0.00000 -0.00000 1.88470 A18 1.93174 -0.00000 0.00000 0.00000 0.00000 1.93174 A19 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A20 1.89888 0.00000 0.00000 0.00000 0.00000 1.89888 A21 1.91452 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000307 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-4.493137D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901841 8.101470 6.704201 2 9 0 -1.704630 11.027361 3.033238 3 9 0 2.317924 9.179439 -0.077771 4 8 0 1.178726 8.316912 4.486452 5 7 0 1.080394 11.284860 4.982754 6 7 0 2.362978 11.070283 5.339889 7 7 0 2.165383 13.019805 4.214716 8 7 0 -0.479054 7.325825 6.511559 9 7 0 3.573594 4.012768 12.031489 10 6 0 2.969501 12.137806 4.858382 11 6 0 0.983837 12.443669 4.310757 12 6 0 0.046617 10.313052 5.239229 13 6 0 0.063796 9.133624 4.237088 14 6 0 -1.256566 8.316972 4.394167 15 6 0 -1.258386 7.086942 3.485867 16 6 0 -1.425893 7.893479 5.822666 17 6 0 -2.170080 7.374661 8.070929 18 6 0 -0.876430 7.028213 7.795198 19 6 0 2.818879 4.523985 11.315285 20 6 0 0.069652 6.386336 8.713027 21 6 0 -0.205988 6.278589 10.080086 22 6 0 0.689044 5.667147 10.935960 23 6 0 1.889062 5.153214 10.434083 24 6 0 2.177859 5.258773 9.070989 25 6 0 1.273029 5.869936 8.223215 26 6 0 0.190194 9.631058 2.809687 27 6 0 1.219914 9.176783 1.992224 28 6 0 1.314259 9.633878 0.690920 29 6 0 0.417203 10.536731 0.151821 30 6 0 -0.612062 11.000281 0.959344 31 6 0 -0.703517 10.541397 2.257947 32 1 0 4.029051 12.287939 4.982910 33 1 0 0.047269 12.817215 3.931543 34 1 0 1.001544 7.861366 5.326695 35 1 0 -2.084782 8.971392 4.123434 36 1 0 -2.727150 7.231297 8.980374 37 1 0 -1.121326 6.686783 10.484315 38 1 0 0.469760 5.590330 11.990846 39 1 0 3.104871 4.860952 8.684480 40 1 0 1.490016 5.946592 7.168350 41 1 0 1.939322 8.473081 2.378997 42 1 0 0.526707 10.868996 -0.869546 43 1 0 -1.338844 11.711816 0.596611 44 1 0 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6.239968 9.476323 4.995079 5.949122 18 C 2.538591 6.273386 8.764434 4.102708 5.464252 19 C 8.172339 11.460731 12.317708 7.981815 9.425111 20 C 3.975781 7.546337 9.493908 4.777145 6.239557 21 C 4.689042 8.628722 10.861267 6.112359 7.259498 22 C 6.060377 9.844520 11.674403 6.989792 8.194663 23 C 6.749592 10.109043 11.264701 6.774059 8.244271 24 C 6.283786 9.208951 9.954449 5.600756 7.364226 25 C 4.971588 7.899453 8.997276 4.467660 6.313406 26 C 5.202649 2.364317 3.615052 2.348556 2.872235 27 C 6.351999 3.614043 2.343183 2.638607 3.661520 28 C 7.502221 4.067178 1.343407 4.019805 4.604376 29 C 7.738232 3.611850 2.346847 4.929152 4.933299 30 C 6.830049 2.344242 3.602206 4.779945 4.374153 31 C 5.527662 1.356269 4.054578 3.668433 3.340606 32 H 8.278081 6.185901 6.180713 4.913235 3.114602 33 H 6.214751 2.660766 5.870595 4.673419 2.126148 34 H 4.146273 4.754666 5.716504 0.972072 3.441630 35 H 2.843361 2.357977 6.089107 3.348225 4.013590 36 H 2.443089 7.129101 10.549787 6.052253 6.849068 37 H 4.411443 8.642882 11.384174 6.627361 7.500470 38 H 6.754416 10.701777 12.725915 8.015785 9.050629 39 H 7.106550 9.648443 9.800288 5.768634 7.685563 40 H 4.913994 7.288287 7.977656 3.592756 5.782882 41 H 6.502487 4.497863 2.584180 2.245944 3.927265 42 H 8.762179 4.498407 2.586498 5.968667 5.893126 43 H 7.264999 2.557231 4.498852 5.744075 5.027251 44 H 3.697181 2.322657 6.407232 3.345404 2.051715 45 H 3.622449 3.890765 6.706724 2.571388 2.056593 46 H 4.225122 4.805211 5.411450 2.564164 5.211193 47 H 3.539543 4.577300 6.402699 3.901768 5.932278 48 H 4.648267 3.725631 4.679560 3.268543 5.181234 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844680 6.685054 0.000000 9 N 9.800594 12.008818 7.607229 0.000000 10 C 1.318834 1.356036 6.146599 10.855167 0.000000 11 C 2.201665 1.318032 5.759853 11.721631 2.082380 12 C 2.439070 3.586825 3.289176 9.913019 3.466702 13 C 3.202040 4.418096 2.955679 9.964665 4.225428 14 C 4.645020 5.818813 2.463787 10.009261 5.716110 15 C 5.693741 6.888562 3.133565 10.287188 6.728303 16 C 4.967968 6.462352 1.301272 8.865905 6.185762 17 C 6.454829 8.095324 2.300780 7.744556 7.708651 18 C 5.732421 7.613912 1.376304 6.844106 7.037331 19 C 8.875091 11.091623 6.465482 1.159261 9.984216 20 C 6.211020 8.284311 2.455643 5.378069 7.506452 21 C 7.213140 9.244996 3.729029 4.819456 8.466425 22 C 7.956880 10.070564 4.867339 3.501111 9.165525 23 C 7.822220 10.031955 5.070938 2.586498 9.002239 24 C 6.908621 9.155172 4.228779 3.502166 8.105175 25 C 6.045260 8.245301 2.849416 4.821268 7.313434 26 C 3.632393 4.166423 4.412011 11.316104 4.266788 27 C 4.012331 4.538966 5.170776 11.532290 4.477006 28 C 4.977548 4.960449 6.513288 12.857293 5.135876 29 C 5.566576 5.072368 7.180492 13.915869 5.588326 30 C 5.295746 4.731820 6.659309 13.745452 5.415168 31 C 4.379666 4.266385 5.336994 12.507550 4.775128 32 H 2.094258 2.144530 6.876216 10.879723 1.077355 33 H 3.224549 2.146541 6.090063 12.472465 3.140075 34 H 3.485803 5.403750 1.970501 8.147479 4.730762 35 H 5.066327 5.870425 3.315025 10.915242 6.009335 36 H 7.341686 8.952944 3.340348 7.705038 8.574176 37 H 7.603983 9.498289 4.074761 5.620176 8.837400 38 H 8.823230 10.887627 5.825357 3.481973 9.999509 39 H 7.091720 9.350311 4.862273 3.484478 8.222527 40 H 5.509768 7.694831 2.492167 5.633036 6.771703 41 H 3.961291 4.908530 4.923698 10.758059 4.542997 42 H 6.478387 5.758556 8.249020 14.924078 6.355021 43 H 6.050928 5.203953 7.413688 14.634337 6.075030 44 H 3.282401 3.901273 3.764703 10.637457 4.106548 45 H 2.613194 4.194675 2.693778 8.933695 3.810654 46 H 5.622784 7.070265 2.925506 9.532128 6.709250 47 H 6.653955 7.842350 3.442646 10.483801 7.719864 48 H 5.885570 6.796044 4.133431 11.228562 6.765432 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436321 1.547783 0.000000 14 C 4.696381 2.529180 1.560433 0.000000 15 C 5.865367 3.896806 2.549785 1.529047 0.000000 16 C 5.366274 2.891888 2.504235 1.499542 2.477738 17 C 7.055560 4.643965 4.773100 3.903977 4.683669 18 C 6.702917 4.263234 4.239921 3.656831 4.326623 19 C 10.730899 8.838393 8.884826 8.882448 9.191987 20 C 7.543673 5.242795 5.251824 4.913121 5.438542 21 C 8.526960 6.306710 6.508812 6.130937 6.726418 22 C 9.481638 7.379016 7.568506 7.321340 7.830210 23 C 9.563748 7.550168 7.588017 7.508990 7.869145 24 C 8.701048 6.691063 6.546017 6.559003 6.807612 25 C 7.655385 5.490860 5.291797 5.200812 5.507416 26 C 3.285401 2.527529 1.516868 2.516052 3.004685 27 C 4.012964 3.634663 2.525448 3.555497 3.569367 28 C 4.594271 4.770253 3.793313 4.696533 4.573523 29 C 4.610232 5.105790 4.333938 5.072114 5.081782 30 C 3.982741 4.384467 3.832075 4.406080 4.702688 31 C 3.268001 3.082675 2.547075 3.133268 3.707955 32 H 3.122398 4.452602 5.121445 6.637239 7.566274 33 H 1.077265 2.825045 3.696279 4.708099 5.894013 34 H 4.693606 2.632546 1.919702 2.485205 3.015902 35 H 4.637695 2.754616 2.157689 1.089726 2.154199 36 H 7.921210 5.584547 5.822971 4.937064 5.689263 37 H 8.699785 6.482657 6.813177 6.306005 7.011218 38 H 10.306129 8.250302 8.534665 8.253745 8.806872 39 H 9.006988 7.137792 6.876275 7.026592 7.142732 40 H 7.115762 4.987072 4.558900 4.567111 4.734426 41 H 4.517767 3.892140 2.721474 3.781400 3.656759 42 H 5.433609 6.152780 5.413272 6.115519 6.038222 43 H 4.441321 5.042811 4.676275 5.094425 5.453782 44 H 2.642315 1.086435 2.182589 2.664608 4.135038 45 H 3.274047 1.087406 2.157157 2.844978 4.211321 46 H 6.178737 4.173371 2.770774 2.157402 1.088295 47 H 6.753106 4.686827 3.498804 2.163998 1.088418 48 H 5.816563 4.236166 2.804847 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598629 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713986 3.015915 2.496426 3.708662 1.398727 22 C 5.964502 4.393017 3.763986 2.446815 2.417087 23 C 6.305803 5.195764 4.257615 1.427237 2.791573 24 C 5.520898 4.937781 3.753298 2.446975 2.417452 25 C 4.140235 3.760637 2.478907 3.709735 1.398107 26 C 3.835226 6.192163 5.724317 10.263400 6.737371 27 C 4.829022 7.189601 6.533416 10.541570 7.367422 28 C 6.072252 8.468129 7.877778 11.884950 8.743557 29 C 6.522443 8.910948 8.509078 12.905197 9.520548 30 C 5.828073 8.133091 7.910507 12.686973 9.048360 31 C 4.498947 6.780102 6.559993 11.430306 7.715594 32 H 7.054990 8.491489 7.722528 10.091703 8.026178 33 H 5.476288 7.188362 7.020940 11.444612 8.013695 34 H 2.477795 4.222191 3.211610 7.092534 3.809381 35 H 2.117408 4.259054 4.326420 9.774868 5.691086 36 H 3.478919 1.076091 2.207046 6.598468 2.933860 37 H 4.824919 2.719833 2.721745 4.570932 2.155494 38 H 6.851602 5.051568 4.634997 2.666802 3.396735 39 H 6.157437 5.875397 4.619373 2.667673 3.397083 40 H 3.755498 4.031170 2.676362 4.581131 2.144024 41 H 4.849688 7.105758 6.273065 9.809497 6.926046 42 H 7.579713 9.970714 9.581138 13.927791 10.589092 43 H 6.472938 8.681434 8.600559 13.558818 9.809221 44 H 3.045698 4.663161 4.600438 9.538716 5.745207 45 H 2.629414 3.927513 3.453223 7.856569 4.313498 46 H 2.745258 4.784269 4.142028 8.473454 5.015598 47 H 2.699369 4.527241 4.395815 9.380051 5.560165 48 H 3.427709 5.714057 5.375585 10.150999 6.475630 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015903 9.055260 9.003813 7.891235 6.680183 27 C 8.708975 9.622358 9.375599 8.147232 7.054311 28 C 10.085909 11.003940 10.739459 9.492782 8.420477 29 C 10.820841 11.835725 11.699297 10.512294 9.362629 30 C 10.278482 11.387188 11.411156 10.322178 9.090535 31 C 8.922159 10.050146 10.129323 9.089884 7.830307 32 H 8.945895 9.509433 9.230338 8.339573 7.699740 33 H 8.978995 10.029816 10.218226 9.385275 8.257459 34 H 5.153450 6.031260 5.848691 4.709241 3.525525 35 H 6.801673 8.063662 8.378198 7.512120 6.140205 36 H 2.910889 4.235713 5.266984 5.287550 4.292788 37 H 1.080678 2.126283 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290050 9.091648 8.712546 7.427748 6.432355 42 H 11.895509 12.901766 12.739632 11.533220 10.403168 43 H 10.988158 12.147118 12.256039 11.217132 9.955628 44 H 6.706041 7.876854 8.209135 7.450298 6.202396 45 H 5.305789 6.352952 6.569282 5.800834 4.634876 46 H 6.365131 7.340222 7.213010 6.060435 4.840763 47 H 6.750586 7.895007 8.042816 7.080921 5.780463 48 H 7.781875 8.869206 8.853067 7.736148 6.466579 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380329 32 H 5.149634 5.149248 5.730211 6.281051 6.275912 33 H 3.380915 4.288217 4.715987 4.429871 3.545410 34 H 3.182047 3.591198 4.972927 5.854772 5.615181 35 H 2.708617 3.937672 4.875912 4.948124 4.036925 36 H 7.235132 8.258237 9.529976 9.937616 9.111299 37 H 8.323986 9.154076 10.513231 11.133265 10.468556 38 H 10.034905 10.648841 12.031284 12.830906 12.334177 39 H 8.109404 8.183260 9.480723 10.594541 10.544414 40 H 5.853440 6.107321 7.455472 8.452928 8.277092 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396152 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896229 4.194357 5.172791 5.233389 4.260436 45 H 3.444036 4.433395 5.669206 6.124979 5.452127 46 H 3.359998 3.612941 4.718053 5.485949 5.324524 47 H 3.996496 4.612450 5.524010 5.913599 5.448416 48 H 2.664220 3.039709 3.796372 4.215547 3.950409 31 32 33 34 35 31 C 0.000000 32 H 5.733501 0.000000 33 H 2.923004 4.152120 0.000000 34 H 4.416674 5.373875 5.236175 0.000000 35 H 2.802294 7.008362 4.401456 3.493623 0.000000 36 H 7.761629 9.337859 8.024374 5.258281 5.199080 37 H 9.094270 9.389610 9.049123 5.699760 6.827041 38 H 10.982667 10.326552 10.833223 7.060546 8.936075 39 H 9.384647 8.349602 9.759174 4.970029 8.039363 40 H 7.073604 7.171856 7.730712 2.701233 5.585706 41 H 3.358151 5.069563 4.986157 3.153181 4.414158 42 H 3.376682 6.966424 5.203448 6.903964 5.945640 43 H 2.129215 6.955993 3.776902 6.532769 4.528226 44 H 2.969382 5.152374 2.546133 3.532452 2.452458 45 H 4.131317 4.677433 3.708983 2.391555 3.254594 46 H 4.352969 7.437630 6.384541 2.558645 3.053945 47 H 4.501069 8.581889 6.690660 3.844830 2.509814 48 H 3.199775 7.601578 5.768429 3.657290 2.478299 36 37 38 39 40 36 H 0.000000 37 H 2.266496 0.000000 38 H 4.687851 2.450184 0.000000 39 H 6.302267 4.943056 4.290438 0.000000 40 H 4.766382 4.285162 4.942096 2.466784 0.000000 41 H 8.179008 8.846163 10.141869 7.359694 5.433500 42 H 10.992788 12.211350 13.901700 11.576828 9.474482 43 H 9.606765 11.093465 13.060330 11.493240 9.188472 44 H 5.523676 6.714003 8.682926 7.990044 5.784123 45 H 4.824691 5.494374 7.201963 6.325349 4.279399 46 H 5.801825 6.805605 8.361163 6.284900 3.967177 47 H 5.430308 6.940086 8.820106 7.494054 5.126227 48 H 6.718575 8.074007 9.858516 7.989546 5.623303 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653852 6.242861 4.712682 0.000000 45 H 4.477382 7.181871 6.118684 1.767529 0.000000 46 H 3.373978 6.437822 6.188002 4.650859 4.329035 47 H 4.722755 6.817270 6.074886 4.768521 4.904855 48 H 3.317563 5.104879 4.705936 4.427621 4.775498 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390040 0.0703934 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4043387743 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3644936352 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000026 0.000018 -0.000025 Rot= 1.000000 -0.000001 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2321 101. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1115. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1213 314. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000205 0.000004809 0.000001693 2 9 0.000002417 0.000003519 0.000001533 3 9 -0.000001682 -0.000001460 -0.000000861 4 8 -0.000000672 -0.000000959 -0.000000492 5 7 0.000003687 -0.000000728 0.000000238 6 7 0.000003790 -0.000003185 -0.000000778 7 7 0.000005894 -0.000002723 -0.000000475 8 7 -0.000001177 0.000001171 0.000000093 9 7 -0.000003351 -0.000006327 -0.000002666 10 6 0.000004743 -0.000003219 0.000000460 11 6 0.000004874 -0.000000524 0.000001065 12 6 0.000002421 0.000000335 0.000000593 13 6 0.000000128 0.000000852 0.000000219 14 6 -0.000000817 0.000002539 0.000000693 15 6 -0.000002988 0.000002826 0.000000412 16 6 -0.000000822 0.000001915 0.000000588 17 6 -0.000000579 0.000002500 0.000000760 18 6 -0.000000903 0.000001351 0.000000393 19 6 -0.000002713 -0.000004976 -0.000002415 20 6 -0.000001469 -0.000000422 -0.000000419 21 6 -0.000000967 -0.000000385 -0.000000327 22 6 -0.000001396 -0.000001933 -0.000000960 23 6 -0.000002459 -0.000003516 -0.000001525 24 6 -0.000002901 -0.000003566 -0.000001667 25 6 -0.000002490 -0.000002043 -0.000001115 26 6 0.000000378 0.000000863 0.000000407 27 6 -0.000000732 -0.000000424 -0.000000242 28 6 -0.000000872 -0.000000142 -0.000000095 29 6 0.000000356 0.000001220 0.000000423 30 6 0.000001337 0.000002498 0.000001125 31 6 0.000001238 0.000002389 0.000001057 32 1 0.000005185 -0.000005163 -0.000000861 33 1 0.000005420 0.000000823 0.000001271 34 1 -0.000000996 -0.000000989 -0.000000472 35 1 -0.000000042 0.000003773 0.000001314 36 1 -0.000000156 0.000003423 0.000001163 37 1 -0.000000192 0.000000777 0.000000248 38 1 -0.000001033 -0.000001865 -0.000000809 39 1 -0.000003674 -0.000004768 -0.000002285 40 1 -0.000002836 -0.000002060 -0.000001256 41 1 -0.000001573 -0.000001514 -0.000000803 42 1 0.000000263 0.000001336 0.000000508 43 1 0.000002189 0.000003634 0.000001627 44 1 0.000003213 0.000001833 0.000001229 45 1 0.000002436 0.000000005 0.000000445 46 1 -0.000003820 0.000001494 -0.000000163 47 1 -0.000003780 0.000004067 0.000000704 48 1 -0.000003080 0.000002938 0.000000426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006327 RMS 0.000002240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000459 RMS 0.000000080 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 29 DE= -6.82D-12 DEPred=-4.49D-11 R= 1.52D-01 Trust test= 1.52D-01 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00201 0.00238 0.00319 0.00363 0.00623 Eigenvalues --- 0.00866 0.01119 0.01361 0.01684 0.01771 Eigenvalues --- 0.01837 0.01877 0.01921 0.02110 0.02122 Eigenvalues --- 0.02183 0.02192 0.02227 0.02237 0.02240 Eigenvalues --- 0.02249 0.02255 0.02264 0.02270 0.02282 Eigenvalues --- 0.02297 0.02309 0.02316 0.02322 0.02512 Eigenvalues --- 0.02600 0.02664 0.02827 0.03853 0.04545 Eigenvalues --- 0.04967 0.05092 0.05352 0.05498 0.05626 Eigenvalues --- 0.05702 0.05925 0.06149 0.06505 0.06873 Eigenvalues --- 0.07425 0.08197 0.08360 0.09620 0.12809 Eigenvalues --- 0.15411 0.15727 0.15896 0.15964 0.15981 Eigenvalues --- 0.15996 0.16000 0.16002 0.16004 0.16006 Eigenvalues --- 0.16039 0.16104 0.16328 0.16722 0.17297 Eigenvalues --- 0.18995 0.19500 0.20361 0.22033 0.22277 Eigenvalues --- 0.22808 0.23091 0.23149 0.23830 0.23915 Eigenvalues --- 0.24328 0.24393 0.24607 0.24993 0.25030 Eigenvalues --- 0.25100 0.25538 0.25720 0.26020 0.26799 Eigenvalues --- 0.29398 0.29869 0.30867 0.31541 0.31722 Eigenvalues --- 0.33273 0.34280 0.34673 0.34938 0.35029 Eigenvalues --- 0.35089 0.35120 0.35345 0.35837 0.35945 Eigenvalues --- 0.35955 0.35995 0.36029 0.36038 0.36171 Eigenvalues --- 0.36362 0.36452 0.36515 0.36802 0.38202 Eigenvalues --- 0.39142 0.40279 0.41310 0.42243 0.42927 Eigenvalues --- 0.43382 0.44061 0.46113 0.46194 0.46697 Eigenvalues --- 0.47213 0.47487 0.47710 0.47986 0.48401 Eigenvalues --- 0.48885 0.49347 0.50060 0.52578 0.53036 Eigenvalues --- 0.53301 0.53687 0.54617 0.56125 0.60210 Eigenvalues --- 0.64536 0.67196 1.28599 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.76538605D-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: 0.65742 0.34258 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001859 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 -0.00000 -0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 -0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 -0.00000 0.00000 0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65388 R6 1.83695 0.00000 -0.00000 0.00000 0.00000 1.83695 R7 2.54841 0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 -0.00000 -0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 -0.00000 0.00000 0.00000 2.49072 R13 2.45905 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-0.00000 0.00000 -0.00000 -0.00000 -3.13377 D99 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D100 0.00534 -0.00000 0.00000 -0.00000 -0.00000 0.00534 D101 3.13375 -0.00000 0.00000 -0.00000 -0.00000 3.13375 D102 -0.01043 -0.00000 -0.00000 -0.00000 -0.00000 -0.01043 D103 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D104 3.13706 0.00000 0.00000 0.00000 0.00000 3.13706 D105 0.02911 -0.00000 -0.00000 -0.00000 -0.00000 0.02911 D106 -3.13400 0.00000 -0.00000 0.00000 0.00000 -3.13400 D107 -3.11849 -0.00000 -0.00000 -0.00000 -0.00000 -3.11849 D108 0.00158 -0.00000 -0.00000 -0.00000 -0.00000 0.00158 D109 -3.14144 0.00000 -0.00000 0.00000 -0.00000 -3.14144 D110 -0.00111 0.00000 -0.00000 -0.00000 -0.00000 -0.00111 D111 0.00276 -0.00000 -0.00000 -0.00000 -0.00000 0.00276 D112 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D113 -3.13831 -0.00000 -0.00000 -0.00000 -0.00000 -3.13831 D114 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 D115 0.00455 -0.00000 -0.00000 -0.00000 -0.00000 0.00455 D116 3.14117 0.00000 -0.00000 0.00000 0.00000 3.14117 D117 -0.00481 0.00000 0.00000 0.00000 0.00000 -0.00481 D118 3.13355 0.00000 0.00000 0.00000 0.00000 3.13356 D119 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12212 0.00000 0.00000 0.00000 0.00000 3.12212 D122 0.00185 0.00000 0.00000 -0.00000 0.00000 0.00185 D123 -0.01631 0.00000 0.00000 0.00000 0.00000 -0.01631 D124 -3.13658 -0.00000 0.00000 -0.00000 -0.00000 -3.13658 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=-2.741339D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901842 8.101470 6.704203 2 9 0 -1.704623 11.027368 3.033245 3 9 0 2.317916 9.179432 -0.077775 4 8 0 1.178726 8.316906 4.486449 5 7 0 1.080403 11.284858 4.982747 6 7 0 2.362991 11.070280 5.339866 7 7 0 2.165384 13.019803 4.214698 8 7 0 -0.479053 7.325831 6.511564 9 7 0 3.573591 4.012773 12.031497 10 6 0 2.969508 12.137805 4.858358 11 6 0 0.983838 12.443669 4.310754 12 6 0 0.046628 10.313050 5.239231 13 6 0 0.063799 9.133623 4.237089 14 6 0 -1.256567 8.316976 4.394171 15 6 0 -1.258394 7.086947 3.485870 16 6 0 -1.425893 7.893482 5.822669 17 6 0 -2.170086 7.374651 8.070928 18 6 0 -0.876433 7.028212 7.795201 19 6 0 2.818878 4.523990 11.315290 20 6 0 0.069649 6.386336 8.713031 21 6 0 -0.206005 6.278560 10.080084 22 6 0 0.689028 5.667120 10.935958 23 6 0 1.889061 5.153217 10.434088 24 6 0 2.177872 5.258804 9.070999 25 6 0 1.273041 5.869965 8.223224 26 6 0 0.190196 9.631058 2.809689 27 6 0 1.219911 9.176778 1.992222 28 6 0 1.314255 9.633874 0.690918 29 6 0 0.417201 10.536731 0.151822 30 6 0 -0.612060 11.000285 0.959349 31 6 0 -0.703513 10.541400 2.257951 32 1 0 4.029060 12.287938 4.982873 33 1 0 0.047266 12.817216 3.931551 34 1 0 1.001545 7.861361 5.326693 35 1 0 -2.084780 8.971400 4.123441 36 1 0 -2.727159 7.231280 8.980370 37 1 0 -1.121356 6.686729 10.484309 38 1 0 0.469732 5.590280 11.990840 39 1 0 3.104896 4.861006 8.684494 40 1 0 1.490041 5.946642 7.168363 41 1 0 1.939318 8.473074 2.378993 42 1 0 0.526703 10.868997 -0.869545 43 1 0 -1.338840 11.711823 0.596617 44 1 0 -0.907930 10.830799 5.206125 45 1 0 0.197126 9.919350 6.241630 46 1 0 -0.406015 6.452284 3.720472 47 1 0 -2.172332 6.512838 3.626480 48 1 0 -1.194039 7.384744 2.440863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844599 0.000000 3 F 8.625722 5.410557 0.000000 4 O 4.649288 4.215698 4.782661 0.000000 5 N 5.381044 3.409286 5.618998 3.010767 0.000000 6 N 6.196266 4.676305 5.738307 3.116388 1.348558 7 N 7.487617 4.510276 5.761688 4.812960 2.185662 8 N 2.551202 5.225141 7.394474 2.798491 4.521402 9 N 9.328920 12.571103 13.225186 9.010476 10.429961 10 C 7.360156 5.139223 5.791541 4.236094 2.076466 11 C 6.299348 3.296326 5.629760 4.135097 1.343035 12 C 3.966195 2.905772 5.891892 2.415143 1.441834 13 C 3.993371 2.857066 4.868387 1.404375 2.493452 14 C 2.844226 3.065795 5.789564 2.437040 3.823110 15 C 3.753378 3.991353 5.465166 2.907492 5.033197 16 C 1.731700 4.204738 7.105281 2.957840 4.299816 17 C 1.712212 6.239972 9.476325 4.995085 5.949139 18 C 2.538591 6.273386 8.764437 4.102712 5.464260 19 C 8.172340 11.460727 12.317712 7.981816 9.425112 20 C 3.975781 7.546336 9.493911 4.777148 6.239564 21 C 4.689042 8.628730 10.861277 6.112372 7.259525 22 C 6.060376 9.844526 11.674413 6.989802 8.194686 23 C 6.749592 10.109040 11.264705 6.774061 8.244274 24 C 6.283787 9.208940 9.954446 5.600748 7.364209 25 C 4.971589 7.899441 8.997272 4.467651 6.313388 26 C 5.202650 2.364317 3.615052 2.348555 2.872231 27 C 6.352000 3.614043 2.343183 2.638607 3.661517 28 C 7.502221 4.067178 1.343407 4.019804 4.604371 29 C 7.738232 3.611850 2.346847 4.929152 4.933292 30 C 6.830049 2.344242 3.602206 4.779945 4.374146 31 C 5.527663 1.356269 4.054578 3.668433 3.340599 32 H 8.278096 6.185888 6.180694 4.913241 3.114602 33 H 6.214748 2.660757 5.870606 4.673426 2.126148 34 H 4.146278 4.754666 5.716503 0.972072 3.441635 35 H 2.843361 2.357976 6.089106 3.348225 4.013587 36 H 2.443089 7.129107 10.549790 6.052260 6.849088 37 H 4.411443 8.642899 11.384189 6.627381 7.500514 38 H 6.754415 10.701788 12.725929 8.015800 9.050663 39 H 7.106551 9.648425 9.800280 5.768618 7.685530 40 H 4.913996 7.288268 7.977645 3.592732 5.782842 41 H 6.502488 4.497863 2.584180 2.245943 3.927264 42 H 8.762179 4.498407 2.586498 5.968666 5.893119 43 H 7.264999 2.557231 4.498852 5.744074 5.027243 44 H 3.697182 2.322664 6.407237 3.345404 2.051715 45 H 3.622466 3.890770 6.706720 2.571386 2.056593 46 H 4.225118 4.805211 5.411451 2.564164 5.211194 47 H 3.539536 4.577297 6.402698 3.901768 5.932277 48 H 4.648264 3.725630 4.679558 3.268541 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844687 6.685055 0.000000 9 N 9.800606 12.008829 7.607229 0.000000 10 C 1.318834 1.356036 6.146606 10.855183 0.000000 11 C 2.201665 1.318032 5.759851 11.721633 2.082381 12 C 2.439070 3.586825 3.289171 9.913013 3.466703 13 C 3.202037 4.418095 2.955678 9.964664 4.225428 14 C 4.645021 5.818809 2.463787 10.009262 5.716110 15 C 5.693739 6.888558 3.133570 10.287194 6.728302 16 C 4.967976 6.462354 1.301272 8.865906 6.185769 17 C 6.454855 8.095341 2.300780 7.744556 7.708675 18 C 5.732439 7.613923 1.376304 6.844106 7.037348 19 C 8.875103 11.091633 6.465482 1.159261 9.984231 20 C 6.211038 8.284322 2.455643 5.378069 7.506470 21 C 7.213182 9.245031 3.729031 4.819456 8.466467 22 C 7.956918 10.070597 4.867340 3.501110 9.165565 23 C 7.822234 10.031966 5.070938 2.586498 9.002256 24 C 6.908609 9.155159 4.228778 3.502167 8.105165 25 C 6.045248 8.245286 2.849414 4.821269 7.313423 26 C 3.632381 4.166416 4.412011 11.316105 4.266780 27 C 4.012318 4.538960 5.170777 11.532294 4.476997 28 C 4.977531 4.960440 6.513288 12.857298 5.135863 29 C 5.566558 5.072352 7.180492 13.915872 5.588308 30 C 5.295730 4.731802 6.659309 13.745452 5.415151 31 C 4.379653 4.266370 5.336993 12.507549 4.775114 32 H 2.094259 2.144530 6.876226 10.879747 1.077355 33 H 3.224549 2.146541 6.090056 12.472462 3.140075 34 H 3.485810 5.403757 1.970503 8.147481 4.730771 35 H 5.066326 5.870417 3.315025 10.915242 6.009331 36 H 7.341718 8.952967 3.340348 7.705039 8.574206 37 H 7.604044 9.498342 4.074765 5.620174 8.837462 38 H 8.823281 10.887673 5.825358 3.481971 9.999564 39 H 7.091688 9.350279 4.862271 3.484481 8.222497 40 H 5.509728 7.694792 2.492163 5.633037 6.771665 41 H 3.961281 4.908530 4.923700 10.758065 4.542994 42 H 6.478368 5.758539 8.249020 14.924082 6.355001 43 H 6.050912 5.203932 7.413686 14.634337 6.075011 44 H 3.282402 3.901272 3.764692 10.637444 4.106548 45 H 2.613195 4.194676 2.693775 8.933685 3.810655 46 H 5.622785 7.070266 2.925511 9.532136 6.709254 47 H 6.653955 7.842345 3.442653 10.483810 7.719864 48 H 5.885563 6.796036 4.133435 11.228568 6.765427 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436322 1.547783 0.000000 14 C 4.696378 2.529180 1.560433 0.000000 15 C 5.865365 3.896806 2.549785 1.529047 0.000000 16 C 5.366274 2.891890 2.504235 1.499542 2.477738 17 C 7.055571 4.643976 4.773106 3.903976 4.683664 18 C 6.702921 4.263236 4.239923 3.656832 4.326624 19 C 10.730900 8.838387 8.884825 8.882448 9.191993 20 C 7.543677 5.242794 5.251825 4.913122 5.438544 21 C 8.526984 6.306725 6.508822 6.130940 6.726416 22 C 9.481659 7.379027 7.568514 7.321342 7.830209 23 C 9.563751 7.550163 7.588017 7.508990 7.869150 24 C 8.701031 6.691042 6.546007 6.559002 6.807621 25 C 7.655367 5.490838 5.291786 5.200810 5.507425 26 C 3.285399 2.527529 1.516868 2.516051 3.004684 27 C 4.012966 3.634663 2.525448 3.555497 3.569366 28 C 4.594272 4.770252 3.793312 4.696533 4.573523 29 C 4.610229 5.105790 4.333937 5.072113 5.081781 30 C 3.982734 4.384468 3.832075 4.406080 4.702687 31 C 3.267994 3.082676 2.547075 3.133268 3.707954 32 H 3.122399 4.452602 5.121445 6.637240 7.566273 33 H 1.077265 2.825045 3.696280 4.708095 5.894010 34 H 4.693612 2.632545 1.919702 2.485206 3.015903 35 H 4.637689 2.754617 2.157689 1.089726 2.154199 36 H 7.921225 5.584561 5.822977 4.937064 5.689256 37 H 8.699826 6.482686 6.813195 6.306010 7.011213 38 H 10.306161 8.250320 8.534677 8.253748 8.806870 39 H 9.006956 7.137760 6.876259 7.026589 7.142745 40 H 7.115723 4.987033 4.558879 4.567108 4.734442 41 H 4.517773 3.892139 2.721473 3.781400 3.656758 42 H 5.433605 6.152780 5.413272 6.115519 6.038221 43 H 4.441311 5.042812 4.676275 5.094425 5.453781 44 H 2.642314 1.086435 2.182589 2.664605 4.135036 45 H 3.274047 1.087406 2.157157 2.844983 4.211324 46 H 6.178739 4.173371 2.770775 2.157402 1.088295 47 H 6.753102 4.686828 3.498804 2.163998 1.088418 48 H 5.816560 4.236165 2.804846 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598630 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713988 3.015914 2.496426 3.708662 1.398727 22 C 5.964503 4.393016 3.763987 2.446815 2.417087 23 C 6.305803 5.195764 4.257615 1.427237 2.791573 24 C 5.520897 4.937782 3.753298 2.446975 2.417452 25 C 4.140234 3.760638 2.478907 3.709735 1.398107 26 C 3.835227 6.192167 5.724319 10.263400 6.737373 27 C 4.829022 7.189604 6.533418 10.541572 7.367424 28 C 6.072252 8.468131 7.877780 11.884952 8.743559 29 C 6.522444 8.910950 8.509079 12.905198 9.520550 30 C 5.828073 8.133094 7.910508 12.686972 9.048361 31 C 4.498947 6.780106 6.559995 11.430305 7.715594 32 H 7.054999 8.491518 7.722549 10.091726 8.026202 33 H 5.476284 7.188366 7.020939 11.444608 8.013693 34 H 2.477798 4.222198 3.211615 7.092535 3.809385 35 H 2.117408 4.259054 4.326419 9.774867 5.691086 36 H 3.478919 1.076091 2.207046 6.598470 2.933861 37 H 4.824923 2.719831 2.721746 4.570932 2.155494 38 H 6.851603 5.051567 4.634997 2.666802 3.396735 39 H 6.157435 5.875399 4.619373 2.667673 3.397083 40 H 3.755496 4.031173 2.676362 4.581131 2.144025 41 H 4.849689 7.105761 6.273068 9.809500 6.926050 42 H 7.579713 9.970716 9.581140 13.927792 10.589094 43 H 6.472938 8.681437 8.600560 13.558817 9.809221 44 H 3.045693 4.663163 4.600432 9.538703 5.745198 45 H 2.629422 3.927533 3.453229 7.856560 4.313498 46 H 2.745258 4.784263 4.142029 8.473460 5.015601 47 H 2.699369 4.527233 4.395816 9.380059 5.560169 48 H 3.427709 5.714053 5.375586 10.151004 6.475632 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397344 0.000000 25 C 2.408830 2.782291 2.404397 1.382375 0.000000 26 C 8.015913 9.055268 9.003813 7.891227 6.680175 27 C 8.708985 9.622367 9.375601 8.147226 7.054305 28 C 10.085919 11.003949 10.739462 9.492778 8.420471 29 C 10.820850 11.835734 11.699298 10.512288 9.362622 30 C 10.278491 11.387195 11.411156 10.322170 9.090527 31 C 8.922168 10.050154 10.129322 9.089875 7.830297 32 H 8.945946 9.509483 9.230361 8.339568 7.699733 33 H 8.979010 10.029828 10.218222 9.385255 8.257438 34 H 5.153462 6.031270 5.848693 4.709233 3.525516 35 H 6.801675 8.063664 8.378198 7.512118 6.140203 36 H 2.910887 4.235712 5.266985 5.287553 4.292791 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398984 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290060 9.091658 8.712550 7.427744 6.432350 42 H 11.895518 12.901774 12.739634 11.533215 10.403162 43 H 10.988166 12.147125 12.256038 11.217124 9.955619 44 H 6.706046 7.876855 8.209122 7.450273 6.202371 45 H 5.305808 6.352964 6.569275 5.800808 4.634849 46 H 6.365128 7.340221 7.213015 6.060447 4.840775 47 H 6.750580 7.895004 8.042823 7.080937 5.780479 48 H 7.781874 8.869206 8.853071 7.736156 6.466586 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380329 32 H 5.149623 5.149235 5.730192 6.281028 6.275890 33 H 3.380919 4.288226 4.715997 4.429878 3.545411 34 H 3.182047 3.591198 4.972926 5.854772 5.615181 35 H 2.708617 3.937672 4.875912 4.948123 4.036924 36 H 7.235136 8.258241 9.529978 9.937619 9.111302 37 H 8.324003 9.154093 10.513247 11.133281 10.468573 38 H 10.034917 10.648854 12.031297 12.830919 12.334189 39 H 8.109390 8.183249 9.480713 10.594529 10.544400 40 H 5.853422 6.107305 7.455459 8.452913 8.277076 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896233 4.194361 5.172796 5.233395 4.260443 45 H 3.444035 4.433392 5.669203 6.124977 5.452128 46 H 3.359999 3.612942 4.718054 5.485950 5.324525 47 H 3.996495 4.612449 5.524008 5.913597 5.448414 48 H 2.664219 3.039707 3.796370 4.215545 3.950407 31 32 33 34 35 31 C 0.000000 32 H 5.733484 0.000000 33 H 2.923003 4.152120 0.000000 34 H 4.416674 5.373885 5.236179 0.000000 35 H 2.802294 7.008358 4.401448 3.493624 0.000000 36 H 7.761634 9.337894 8.024381 5.258288 5.199080 37 H 9.094286 9.389681 9.049153 5.699778 6.827046 38 H 10.982678 10.326617 10.833246 7.060559 8.936077 39 H 9.384632 8.349574 9.759141 4.970014 8.039358 40 H 7.073586 7.171820 7.730675 2.701208 5.585701 41 H 3.358152 5.069556 4.986168 3.153180 4.414158 42 H 3.376682 6.966398 5.203455 6.903963 5.945639 43 H 2.129215 6.955969 3.776899 6.532769 4.528225 44 H 2.969388 5.152375 2.546132 3.532449 2.452457 45 H 4.131319 4.677434 3.708982 2.391552 3.254601 46 H 4.352969 7.437634 6.384542 2.558646 3.053945 47 H 4.501067 8.581890 6.690654 3.844831 2.509813 48 H 3.199774 7.601571 5.768427 3.657289 2.478299 36 37 38 39 40 36 H 0.000000 37 H 2.266489 0.000000 38 H 4.687849 2.450183 0.000000 39 H 6.302271 4.943056 4.290438 0.000000 40 H 4.766386 4.285162 4.942096 2.466783 0.000000 41 H 8.179012 8.846179 10.141883 7.359684 5.433486 42 H 10.992790 12.211366 13.901712 11.576817 9.474468 43 H 9.606768 11.093480 13.060342 11.493225 9.188455 44 H 5.523682 6.714022 8.682934 7.990009 5.784084 45 H 4.824714 5.494411 7.201984 6.325310 4.279353 46 H 5.801817 6.805599 8.361159 6.284917 3.967197 47 H 5.430297 6.940073 8.820098 7.494077 5.126254 48 H 6.718569 8.074004 9.858514 7.989557 5.623315 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653854 6.242868 4.712690 0.000000 45 H 4.477377 7.181870 6.118686 1.767529 0.000000 46 H 3.373980 6.437823 6.188002 4.650857 4.329037 47 H 4.722754 6.817268 6.074884 4.768519 4.904860 48 H 3.317561 5.104877 4.705935 4.427621 4.775500 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390043 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4043924823 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3645473335 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000017 -0.000005 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= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2546 2477. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3096 1487. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000126 0.000004097 0.000001388 2 9 0.000002413 0.000003540 0.000001679 3 9 -0.000001724 -0.000001443 -0.000000829 4 8 -0.000000705 -0.000001057 -0.000000406 5 7 0.000003648 -0.000000953 0.000000353 6 7 0.000003543 -0.000002769 -0.000000062 7 7 0.000005897 -0.000002115 0.000000554 8 7 -0.000001295 0.000000846 0.000000077 9 7 -0.000003228 -0.000006302 -0.000002738 10 6 0.000004857 -0.000003745 -0.000000799 11 6 0.000005094 -0.000000801 0.000000547 12 6 0.000002481 0.000000413 0.000000567 13 6 0.000000147 0.000000821 0.000000259 14 6 -0.000000726 0.000002623 0.000000708 15 6 -0.000003020 0.000002755 0.000000443 16 6 -0.000000577 0.000002577 0.000000769 17 6 -0.000000229 0.000003125 0.000000997 18 6 -0.000001052 0.000000971 0.000000194 19 6 -0.000002869 -0.000005093 -0.000002177 20 6 -0.000001506 -0.000000446 -0.000000442 21 6 -0.000000932 -0.000000409 -0.000000332 22 6 -0.000001437 -0.000001866 -0.000000897 23 6 -0.000002427 -0.000003459 -0.000001618 24 6 -0.000002936 -0.000003548 -0.000001797 25 6 -0.000002442 -0.000002056 -0.000001114 26 6 0.000000310 0.000000844 0.000000328 27 6 -0.000000746 -0.000000388 -0.000000243 28 6 -0.000000828 -0.000000129 -0.000000176 29 6 0.000000335 0.000001213 0.000000461 30 6 0.000001347 0.000002488 0.000001119 31 6 0.000001332 0.000002282 0.000000969 32 1 0.000005128 -0.000005162 -0.000000829 33 1 0.000005412 0.000000854 0.000001245 34 1 -0.000001041 -0.000000878 -0.000000529 35 1 -0.000000024 0.000003782 0.000001305 36 1 -0.000000111 0.000003512 0.000001182 37 1 -0.000000175 0.000000819 0.000000246 38 1 -0.000001005 -0.000001851 -0.000000815 39 1 -0.000003663 -0.000004800 -0.000002284 40 1 -0.000002857 -0.000002110 -0.000001208 41 1 -0.000001578 -0.000001501 -0.000000797 42 1 0.000000270 0.000001336 0.000000511 43 1 0.000002184 0.000003637 0.000001628 44 1 0.000003183 0.000001863 0.000001170 45 1 0.000002367 -0.000000021 0.000000409 46 1 -0.000003829 0.000001501 -0.000000173 47 1 -0.000003777 0.000004059 0.000000705 48 1 -0.000003084 0.000002944 0.000000453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006302 RMS 0.000002237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000044 Search for a local minimum. Step number 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 30 DE= -1.00D-11 DEPred=-2.74D-11 R= 3.65D-01 Trust test= 3.65D-01 RLast= 5.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00213 0.00263 0.00309 0.00360 0.00605 Eigenvalues --- 0.00863 0.01118 0.01357 0.01684 0.01775 Eigenvalues --- 0.01838 0.01879 0.01918 0.02111 0.02122 Eigenvalues --- 0.02183 0.02192 0.02228 0.02236 0.02240 Eigenvalues --- 0.02249 0.02256 0.02264 0.02270 0.02282 Eigenvalues --- 0.02297 0.02309 0.02316 0.02322 0.02527 Eigenvalues --- 0.02580 0.02668 0.02858 0.03841 0.04546 Eigenvalues --- 0.04962 0.05124 0.05356 0.05477 0.05625 Eigenvalues --- 0.05702 0.05909 0.06065 0.06505 0.06858 Eigenvalues --- 0.07417 0.08084 0.08365 0.09615 0.12808 Eigenvalues --- 0.15407 0.15737 0.15896 0.15961 0.15977 Eigenvalues --- 0.15997 0.16000 0.16002 0.16004 0.16006 Eigenvalues --- 0.16040 0.16102 0.16312 0.16737 0.17309 Eigenvalues --- 0.19007 0.19476 0.20477 0.22031 0.22256 Eigenvalues --- 0.22817 0.23091 0.23131 0.23830 0.23917 Eigenvalues --- 0.24377 0.24402 0.24608 0.24993 0.25027 Eigenvalues --- 0.25103 0.25580 0.25713 0.25983 0.26816 Eigenvalues --- 0.29398 0.29866 0.30844 0.31405 0.31762 Eigenvalues --- 0.33298 0.34307 0.34647 0.34938 0.35031 Eigenvalues --- 0.35090 0.35123 0.35341 0.35837 0.35945 Eigenvalues --- 0.35955 0.35995 0.36027 0.36040 0.36175 Eigenvalues --- 0.36364 0.36453 0.36511 0.36837 0.38179 Eigenvalues --- 0.39146 0.40327 0.41325 0.42246 0.42927 Eigenvalues --- 0.43343 0.43985 0.46110 0.46206 0.46698 Eigenvalues --- 0.47208 0.47494 0.47704 0.47988 0.48401 Eigenvalues --- 0.48888 0.49328 0.50050 0.52631 0.52970 Eigenvalues --- 0.53308 0.53686 0.54625 0.56068 0.60202 Eigenvalues --- 0.64391 0.67205 1.28557 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-4.96161799D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12997071D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002471 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 -0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 -0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 -0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 -0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 -0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 0.00000 0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 -0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 -0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 -0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 -0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 -0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 -0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 -0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 -0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 -0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 -0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 -0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85595 -0.00000 0.00000 0.00000 0.00000 1.85596 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12652 -0.00000 0.00000 -0.00000 -0.00000 2.12652 A5 2.23828 0.00000 0.00000 0.00000 0.00000 2.23828 A6 1.78433 -0.00000 0.00000 -0.00000 -0.00000 1.78433 A7 1.78512 -0.00000 0.00000 -0.00000 -0.00000 1.78512 A8 1.95843 0.00000 0.00000 -0.00000 -0.00000 1.95843 A9 2.01205 0.00000 0.00000 0.00000 0.00000 2.01205 A10 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A11 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A12 1.92748 0.00000 0.00000 0.00000 0.00000 1.92748 A13 2.13866 0.00000 0.00000 -0.00000 -0.00000 2.13866 A14 2.21698 -0.00000 0.00000 -0.00000 -0.00000 2.21698 A15 1.97194 0.00000 0.00000 0.00000 0.00000 1.97194 A16 1.87898 -0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.88470 -0.00000 0.00000 -0.00000 -0.00000 1.88470 A18 1.93174 -0.00000 0.00000 -0.00000 -0.00000 1.93174 A19 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A20 1.89888 0.00000 0.00000 -0.00000 -0.00000 1.89888 A21 1.91452 0.00000 0.00000 -0.00000 -0.00000 1.91452 A22 1.92787 -0.00000 0.00000 -0.00000 -0.00000 1.92787 A23 1.86674 0.00000 0.00000 0.00000 0.00000 1.86674 A24 1.90099 -0.00000 0.00000 -0.00000 -0.00000 1.90099 A25 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A26 1.91438 0.00000 0.00000 0.00000 0.00000 1.91438 A27 1.94144 0.00000 0.00000 0.00000 0.00000 1.94144 A28 1.91691 -0.00000 0.00000 -0.00000 -0.00000 1.91691 A29 1.87947 -0.00000 0.00000 0.00000 0.00000 1.87947 A30 1.91619 -0.00000 0.00000 0.00000 0.00000 1.91619 A31 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A32 1.89700 0.00000 0.00000 0.00000 0.00000 1.89700 A33 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A34 1.92685 -0.00000 0.00000 -0.00000 -0.00000 1.92685 A35 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A36 1.89886 -0.00000 0.00000 -0.00000 -0.00000 1.89886 A37 1.89673 -0.00000 0.00000 -0.00000 -0.00000 1.89673 A38 1.89439 -0.00000 0.00000 0.00000 0.00000 1.89439 A39 1.98566 -0.00000 0.00000 0.00000 0.00000 1.98566 A40 2.14989 0.00000 0.00000 0.00000 0.00000 2.14989 A41 2.14761 -0.00000 0.00000 -0.00000 -0.00000 2.14761 A42 1.92937 0.00000 0.00000 -0.00000 -0.00000 1.92937 A43 2.10588 0.00000 0.00000 0.00000 0.00000 2.10589 A44 2.24780 -0.00000 0.00000 -0.00000 -0.00000 2.24779 A45 1.98937 -0.00000 0.00000 0.00000 0.00000 1.98937 A46 2.08545 0.00000 0.00000 -0.00000 -0.00000 2.08545 A47 2.20833 -0.00000 0.00000 -0.00000 -0.00000 2.20833 A48 2.11579 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A49 2.09186 0.00000 0.00000 -0.00000 -0.00000 2.09186 A50 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 A51 2.10838 0.00000 0.00000 -0.00000 -0.00000 2.10838 A52 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A53 2.07639 -0.00000 0.00000 0.00000 0.00000 2.07639 A54 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A55 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A56 2.09266 -0.00000 0.00000 0.00000 0.00000 2.09266 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09549 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-0.00000 2.09924 A77 2.12099 0.00000 0.00000 0.00000 0.00000 2.12099 A78 2.07770 -0.00000 0.00000 -0.00000 -0.00000 2.07770 A79 2.12204 0.00000 0.00000 0.00000 0.00000 2.12204 A80 2.08344 0.00000 0.00000 0.00000 0.00000 2.08344 A81 2.07417 -0.00000 0.00000 -0.00000 -0.00000 2.07417 A82 2.05734 0.00000 0.00000 0.00000 0.00000 2.05734 A83 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A84 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 D1 0.00036 0.00000 0.00000 0.00001 0.00001 0.00037 D2 3.13328 0.00000 0.00000 0.00001 0.00001 3.13329 D3 0.00539 -0.00000 0.00000 -0.00001 -0.00001 0.00538 D4 -3.11981 -0.00000 0.00000 -0.00000 -0.00000 -3.11981 D5 1.23305 -0.00000 0.00000 0.00000 0.00000 1.23305 D6 -0.86260 0.00000 0.00000 0.00000 0.00000 -0.86259 D7 -2.94505 -0.00000 0.00000 0.00000 0.00000 -2.94505 D8 0.00640 -0.00000 0.00000 -0.00000 -0.00000 0.00640 D9 3.07635 -0.00000 0.00000 -0.00000 -0.00000 3.07635 D10 -0.00823 -0.00000 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-3.14136 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12212 -0.00000 0.00000 -0.00000 -0.00000 3.12212 D122 0.00185 -0.00000 0.00000 -0.00000 -0.00000 0.00185 D123 -0.01631 -0.00000 0.00000 -0.00000 -0.00000 -0.01631 D124 -3.13658 0.00000 0.00000 0.00000 0.00000 -3.13658 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 0.000025 0.000004 NO Predicted change in Energy=-1.144661D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901837 8.101478 6.704203 2 9 0 -1.704630 11.027359 3.033237 3 9 0 2.317929 9.179443 -0.077768 4 8 0 1.178728 8.316914 4.486453 5 7 0 1.080390 11.284863 4.982753 6 7 0 2.362975 11.070289 5.339884 7 7 0 2.165373 13.019811 4.214714 8 7 0 -0.479053 7.325823 6.511558 9 7 0 3.573589 4.012758 12.031488 10 6 0 2.969494 12.137814 4.858378 11 6 0 0.983828 12.443672 4.310758 12 6 0 0.046616 10.313051 5.239229 13 6 0 0.063797 9.133624 4.237088 14 6 0 -1.256564 8.316970 4.394167 15 6 0 -1.258382 7.086939 3.485868 16 6 0 -1.425892 7.893479 5.822666 17 6 0 -2.170077 7.374667 8.070931 18 6 0 -0.876429 7.028214 7.795199 19 6 0 2.818876 4.523978 11.315283 20 6 0 0.069652 6.386336 8.713028 21 6 0 -0.205983 6.278598 10.080088 22 6 0 0.689049 5.667154 10.935961 23 6 0 1.889061 5.153209 10.434082 24 6 0 2.177852 5.258758 9.070986 25 6 0 1.273023 5.869923 8.223212 26 6 0 0.190196 9.631058 2.809688 27 6 0 1.219917 9.176784 1.992225 28 6 0 1.314262 9.633880 0.690921 29 6 0 0.417206 10.536731 0.151821 30 6 0 -0.612060 11.000280 0.959344 31 6 0 -0.703516 10.541396 2.257947 32 1 0 4.029044 12.287950 4.982904 33 1 0 0.047258 12.817216 3.931546 34 1 0 1.001545 7.861366 5.326695 35 1 0 -2.084781 8.971389 4.123433 36 1 0 -2.727147 7.231305 8.980377 37 1 0 -1.121316 6.686802 10.484318 38 1 0 0.469769 5.590345 11.990849 39 1 0 3.104859 4.860928 8.684475 40 1 0 1.490006 5.946572 7.168346 41 1 0 1.939326 8.473084 2.378999 42 1 0 0.526710 10.868997 -0.869545 43 1 0 -1.338843 11.711814 0.596610 44 1 0 -0.907943 10.830798 5.206115 45 1 0 0.197107 9.919352 6.241629 46 1 0 -0.406001 6.452280 3.720476 47 1 0 -2.172318 6.512827 3.626475 48 1 0 -1.194022 7.384734 2.440861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844592 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649283 4.215697 4.782662 0.000000 5 N 5.381027 3.409290 5.619001 3.010765 0.000000 6 N 6.196245 4.676311 5.738317 3.116386 1.348558 7 N 7.487601 4.510286 5.761692 4.812957 2.185662 8 N 2.551202 5.225144 7.394473 2.798490 4.521405 9 N 9.328919 12.571107 13.225180 9.010475 10.429966 10 C 7.360137 5.139231 5.791549 4.236090 2.076466 11 C 6.299335 3.296333 5.629758 4.135093 1.343035 12 C 3.966179 2.905770 5.891892 2.415143 1.441834 13 C 3.993365 2.857066 4.868387 1.404375 2.493453 14 C 2.844227 3.065795 5.789565 2.437040 3.823111 15 C 3.753387 3.991355 5.465169 2.907492 5.033197 16 C 1.731700 4.204737 7.105281 2.957838 4.299812 17 C 1.712212 6.239965 9.476323 4.995078 5.949118 18 C 2.538591 6.273385 8.764435 4.102708 5.464252 19 C 8.172339 11.460732 12.317708 7.981815 9.425117 20 C 3.975781 7.546337 9.493908 4.777145 6.239560 21 C 4.689042 8.628718 10.861265 6.112356 7.259494 22 C 6.060377 9.844518 11.674401 6.989789 8.194661 23 C 6.749591 10.109043 11.264700 6.774060 8.244277 24 C 6.283785 9.208954 9.954451 5.600759 7.364238 25 C 4.971587 7.899456 8.997278 4.467664 6.313418 26 C 5.202646 2.364317 3.615052 2.348556 2.872234 27 C 6.351998 3.614043 2.343183 2.638607 3.661519 28 C 7.502220 4.067178 1.343407 4.019805 4.604374 29 C 7.738230 3.611850 2.346847 4.929152 4.933297 30 C 6.830046 2.344242 3.602206 4.779945 4.374151 31 C 5.527659 1.356269 4.054578 3.668433 3.340604 32 H 8.278075 6.185896 6.180706 4.913237 3.114602 33 H 6.214738 2.660764 5.870600 4.673422 2.126148 34 H 4.146272 4.754666 5.716504 0.972072 3.441634 35 H 2.843361 2.357976 6.089107 3.348225 4.013589 36 H 2.443089 7.129098 10.549788 6.052252 6.849063 37 H 4.411444 8.642876 11.384170 6.627356 7.500459 38 H 6.754416 10.701773 12.725912 8.015781 9.050624 39 H 7.106549 9.648448 9.800292 5.768640 7.685581 40 H 4.913993 7.288293 7.977661 3.592765 5.782901 41 H 6.502487 4.497862 2.584180 2.245944 3.927265 42 H 8.762178 4.498407 2.586498 5.968667 5.893124 43 H 7.264996 2.557231 4.498852 5.744075 5.027249 44 H 3.697170 2.322659 6.407234 3.345404 2.051715 45 H 3.622443 3.890766 6.706723 2.571387 2.056593 46 H 4.225124 4.805213 5.411457 2.564166 5.211195 47 H 3.539551 4.577298 6.402700 3.901769 5.932278 48 H 4.648273 3.725634 4.679559 3.268540 5.181233 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844685 6.685057 0.000000 9 N 9.800606 12.008831 7.607228 0.000000 10 C 1.318834 1.356036 6.146604 10.855182 0.000000 11 C 2.201665 1.318032 5.759855 11.721640 2.082380 12 C 2.439070 3.586825 3.289177 9.913022 3.466702 13 C 3.202039 4.418096 2.955680 9.964666 4.225428 14 C 4.645020 5.818812 2.463786 10.009260 5.716110 15 C 5.693740 6.888561 3.133563 10.287183 6.728303 16 C 4.967969 6.462351 1.301272 8.865905 6.185763 17 C 6.454828 8.095319 2.300780 7.744556 7.708649 18 C 5.732424 7.613913 1.376304 6.844106 7.037333 19 C 8.875102 11.091634 6.465481 1.159261 9.984229 20 C 6.211027 8.284315 2.455643 5.378069 7.506459 21 C 7.213139 9.244993 3.729028 4.819456 8.466423 22 C 7.956882 10.070564 4.867338 3.501111 9.165527 23 C 7.822230 10.031965 5.070937 2.586498 9.002251 24 C 6.908639 9.155189 4.228779 3.502166 8.105195 25 C 6.045278 8.245317 2.849416 4.821268 7.313452 26 C 3.632389 4.166421 4.412012 11.316105 4.266785 27 C 4.012327 4.538964 5.170777 11.532291 4.477002 28 C 4.977542 4.960447 6.513288 12.857294 5.135871 29 C 5.566570 5.072363 7.180492 13.915870 5.588320 30 C 5.295741 4.731815 6.659310 13.745453 5.415162 31 C 4.379661 4.266380 5.336994 12.507551 4.775123 32 H 2.094258 2.144530 6.876222 10.879741 1.077355 33 H 3.224549 2.146541 6.090063 12.472471 3.140075 34 H 3.485808 5.403754 1.970502 8.147480 4.730767 35 H 5.066327 5.870422 3.315025 10.915242 6.009334 36 H 7.341684 8.952938 3.340348 7.705037 8.574172 37 H 7.603976 9.498277 4.074760 5.620175 8.837390 38 H 8.823228 10.887622 5.825356 3.481973 9.999506 39 H 7.091745 9.350336 4.862273 3.484479 8.222555 40 H 5.509793 7.694854 2.492167 5.633037 6.771729 41 H 3.961287 4.908531 4.923699 10.758060 4.542996 42 H 6.478380 5.758551 8.249020 14.924079 6.355014 43 H 6.050922 5.203946 7.413688 14.634339 6.075024 44 H 3.282401 3.901273 3.764702 10.637458 4.106548 45 H 2.613194 4.194675 2.693780 8.933697 3.810655 46 H 5.622786 7.070269 2.925501 9.532121 6.709254 47 H 6.653955 7.842348 3.442646 10.483798 7.719864 48 H 5.885566 6.796042 4.133428 11.228555 6.765429 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436321 1.547783 0.000000 14 C 4.696380 2.529180 1.560433 0.000000 15 C 5.865367 3.896806 2.549785 1.529047 0.000000 16 C 5.366272 2.891887 2.504234 1.499542 2.477738 17 C 7.055553 4.643960 4.773099 3.903977 4.683671 18 C 6.702915 4.263232 4.239920 3.656831 4.326623 19 C 10.730906 8.838395 8.884827 8.882447 9.191982 20 C 7.543675 5.242795 5.251824 4.913121 5.438539 21 C 8.526955 6.306705 6.508809 6.130936 6.726417 22 C 9.481635 7.379013 7.568503 7.321339 7.830208 23 C 9.563754 7.550170 7.588018 7.508989 7.869141 24 C 8.701061 6.691069 6.546020 6.559003 6.807605 25 C 7.655397 5.490866 5.291800 5.200811 5.507410 26 C 3.285401 2.527529 1.516868 2.516052 3.004686 27 C 4.012965 3.634663 2.525448 3.555498 3.569368 28 C 4.594272 4.770252 3.793312 4.696534 4.573525 29 C 4.610232 5.105790 4.333937 5.072114 5.081784 30 C 3.982739 4.384467 3.832074 4.406080 4.702690 31 C 3.267999 3.082675 2.547075 3.133268 3.707956 32 H 3.122398 4.452602 5.121445 6.637240 7.566274 33 H 1.077265 2.825045 3.696280 4.708098 5.894014 34 H 4.693610 2.632547 1.919702 2.485205 3.015899 35 H 4.637693 2.754617 2.157689 1.089726 2.154199 36 H 7.921202 5.584542 5.822969 4.937064 5.689265 37 H 8.699772 6.482647 6.813172 6.306004 7.011219 38 H 10.306122 8.250296 8.534661 8.253744 8.806872 39 H 9.007008 7.137802 6.876281 7.026591 7.142724 40 H 7.115781 4.987084 4.558908 4.567111 4.734418 41 H 4.517769 3.892140 2.721474 3.781401 3.656760 42 H 5.433608 6.152780 5.413272 6.115519 6.038224 43 H 4.441318 5.042811 4.676275 5.094426 5.453783 44 H 2.642315 1.086435 2.182589 2.664607 4.135037 45 H 3.274047 1.087406 2.157157 2.844979 4.211321 46 H 6.178741 4.173371 2.770776 2.157402 1.088295 47 H 6.753105 4.686827 3.498805 2.163998 1.088418 48 H 5.816563 4.236165 2.804846 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598629 5.684846 0.000000 20 C 3.586408 2.530903 1.466113 4.218809 0.000000 21 C 4.713986 3.015915 2.496426 3.708662 1.398727 22 C 5.964502 4.393017 3.763986 2.446815 2.417086 23 C 6.305803 5.195763 4.257615 1.427237 2.791573 24 C 5.520898 4.937780 3.753298 2.446975 2.417452 25 C 4.140234 3.760636 2.478907 3.709735 1.398107 26 C 3.835226 6.192162 5.724317 10.263400 6.737371 27 C 4.829022 7.189600 6.533416 10.541570 7.367422 28 C 6.072252 8.468129 7.877778 11.884950 8.743557 29 C 6.522444 8.910947 8.509078 12.905197 9.520548 30 C 5.828073 8.133090 7.910506 12.686973 9.048360 31 C 4.498946 6.780100 6.559993 11.430307 7.715594 32 H 7.054992 8.491488 7.722532 10.091720 8.026186 33 H 5.476285 7.188353 7.020937 11.444617 8.013694 34 H 2.477795 4.222191 3.211610 7.092534 3.809381 35 H 2.117408 4.259054 4.326420 9.774867 5.691086 36 H 3.478919 1.076091 2.207045 6.598468 2.933860 37 H 4.824919 2.719834 2.721745 4.570932 2.155494 38 H 6.851601 5.051569 4.634997 2.666802 3.396735 39 H 6.157437 5.875396 4.619372 2.667672 3.397083 40 H 3.755497 4.031169 2.676361 4.581131 2.144024 41 H 4.849689 7.105759 6.273065 9.809497 6.926047 42 H 7.579713 9.970713 9.581138 13.927791 10.589092 43 H 6.472937 8.681432 8.600559 13.558819 9.809221 44 H 3.045694 4.663153 4.600434 9.538716 5.745205 45 H 2.629414 3.927509 3.453222 7.856571 4.313498 46 H 2.745257 4.784268 4.142025 8.473446 5.015593 47 H 2.699371 4.527247 4.395817 9.380048 5.560166 48 H 3.427709 5.714059 5.375584 10.150993 6.475627 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015900 9.055258 9.003813 7.891238 6.680187 27 C 8.708972 9.622356 9.375599 8.147234 7.054314 28 C 10.085907 11.003937 10.739459 9.492785 8.420479 29 C 10.820838 11.835723 11.699297 10.512296 9.362631 30 C 10.278480 11.387186 11.411157 10.322181 9.090538 31 C 8.922157 10.050144 10.129323 9.089887 7.830310 32 H 8.945896 9.509437 9.230352 8.339597 7.699761 33 H 8.978988 10.029811 10.218229 9.385285 8.257468 34 H 5.153447 6.031259 5.848692 4.709244 3.525529 35 H 6.801672 8.063662 8.378198 7.512120 6.140206 36 H 2.910890 4.235714 5.266983 5.287549 4.292787 37 H 1.080678 2.126283 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861934 3.384332 2.136881 1.079676 41 H 8.290048 9.091646 8.712546 7.427750 6.432358 42 H 11.895506 12.901764 12.739632 11.533223 10.403171 43 H 10.988155 12.147116 12.256040 11.217135 9.955631 44 H 6.706033 7.876848 8.209134 7.450302 6.202400 45 H 5.305784 6.352948 6.569284 5.800841 4.634883 46 H 6.365127 7.340217 7.213002 6.060425 4.840754 47 H 6.750589 7.895009 8.042815 7.080916 5.780457 48 H 7.781873 8.869203 8.853061 7.736140 6.466572 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380329 32 H 5.149631 5.149243 5.730204 6.281043 6.275904 33 H 3.380917 4.288221 4.715992 4.429875 3.545412 34 H 3.182047 3.591198 4.972926 5.854772 5.615181 35 H 2.708617 3.937672 4.875912 4.948124 4.036924 36 H 7.235130 8.258237 9.529975 9.937615 9.111297 37 H 8.323981 9.154072 10.513226 11.133261 10.468551 38 H 10.034901 10.648838 12.031280 12.830903 12.334174 39 H 8.109410 8.183265 9.480728 10.594546 10.544419 40 H 5.853447 6.107327 7.455478 8.452933 8.277098 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896230 4.194358 5.172793 5.233391 4.260438 45 H 3.444035 4.433394 5.669205 6.124978 5.452127 46 H 3.360002 3.612947 4.718059 5.485955 5.324529 47 H 3.996496 4.612450 5.524010 5.913599 5.448415 48 H 2.664220 3.039708 3.796372 4.215548 3.950411 31 32 33 34 35 31 C 0.000000 32 H 5.733495 0.000000 33 H 2.923005 4.152120 0.000000 34 H 4.416674 5.373880 5.236178 0.000000 35 H 2.802294 7.008361 4.401454 3.493623 0.000000 36 H 7.761627 9.337857 8.024364 5.258280 5.199080 37 H 9.094264 9.389602 9.049109 5.699756 6.827040 38 H 10.982663 10.326551 10.833215 7.060543 8.936074 39 H 9.384652 8.349635 9.759190 4.970034 8.039363 40 H 7.073610 7.171886 7.730727 2.701241 5.585706 41 H 3.358151 5.069560 4.986162 3.153180 4.414158 42 H 3.376682 6.966415 5.203452 6.903964 5.945640 43 H 2.129215 6.955984 3.776902 6.532769 4.528226 44 H 2.969384 5.152374 2.546133 3.532452 2.452458 45 H 4.131318 4.677434 3.708983 2.391555 3.254597 46 H 4.352973 7.437634 6.384544 2.558642 3.053945 47 H 4.501068 8.581890 6.690658 3.844829 2.509812 48 H 3.199776 7.601574 5.768430 3.657285 2.478300 36 37 38 39 40 36 H 0.000000 37 H 2.266499 0.000000 38 H 4.687852 2.450184 0.000000 39 H 6.302265 4.943056 4.290438 0.000000 40 H 4.766380 4.285162 4.942096 2.466784 0.000000 41 H 8.179009 8.846159 10.141866 7.359699 5.433506 42 H 10.992787 12.211346 13.901696 11.576833 9.474487 43 H 9.606763 11.093459 13.060327 11.493245 9.188477 44 H 5.523668 6.713990 8.682917 7.990052 5.784131 45 H 4.824686 5.494364 7.201957 6.325360 4.279413 46 H 5.801824 6.805604 8.361159 6.284889 3.967164 47 H 5.430314 6.940093 8.820110 7.494046 5.126218 48 H 6.718578 8.074008 9.858514 7.989536 5.623293 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653853 6.242863 4.712685 0.000000 45 H 4.477380 7.181871 6.118684 1.767529 0.000000 46 H 3.373984 6.437828 6.188006 4.650859 4.329035 47 H 4.722756 6.817270 6.074885 4.768520 4.904857 48 H 3.317560 5.104880 4.705938 4.427622 4.775497 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390042 0.0703934 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4044599220 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3646147785 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000017 0.000008 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3493 3279. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 2980 2432. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000073 0.000004647 0.000001644 2 9 0.000002418 0.000003515 0.000001567 3 9 -0.000001753 -0.000001438 -0.000000807 4 8 -0.000000688 -0.000000980 -0.000000502 5 7 0.000003769 -0.000000763 0.000000253 6 7 0.000003777 -0.000003034 -0.000000583 7 7 0.000005765 -0.000002534 -0.000000203 8 7 -0.000001193 0.000001033 0.000000070 9 7 -0.000003400 -0.000006257 -0.000002784 10 6 0.000004807 -0.000003506 0.000000189 11 6 0.000004902 -0.000000531 0.000000866 12 6 0.000002392 0.000000397 0.000000599 13 6 0.000000159 0.000000731 0.000000307 14 6 -0.000000823 0.000002520 0.000000664 15 6 -0.000002996 0.000002833 0.000000430 16 6 -0.000000697 0.000002078 0.000000724 17 6 -0.000000590 0.000002642 0.000000807 18 6 -0.000000877 0.000001363 0.000000215 19 6 -0.000002523 -0.000005179 -0.000002077 20 6 -0.000001430 -0.000000463 -0.000000394 21 6 -0.000001022 -0.000000369 -0.000000351 22 6 -0.000001542 -0.000001887 -0.000000886 23 6 -0.000002451 -0.000003482 -0.000001659 24 6 -0.000002887 -0.000003523 -0.000001822 25 6 -0.000002495 -0.000002020 -0.000001151 26 6 0.000000362 0.000000851 0.000000426 27 6 -0.000000673 -0.000000448 -0.000000309 28 6 -0.000000791 -0.000000158 -0.000000172 29 6 0.000000337 0.000001208 0.000000459 30 6 0.000001363 0.000002505 0.000001073 31 6 0.000001161 0.000002458 0.000001046 32 1 0.000005197 -0.000005160 -0.000000865 33 1 0.000005428 0.000000810 0.000001262 34 1 -0.000001002 -0.000000967 -0.000000469 35 1 -0.000000041 0.000003816 0.000001288 36 1 -0.000000157 0.000003439 0.000001153 37 1 -0.000000180 0.000000757 0.000000249 38 1 -0.000001027 -0.000001887 -0.000000761 39 1 -0.000003639 -0.000004771 -0.000002272 40 1 -0.000002836 -0.000002055 -0.000001215 41 1 -0.000001579 -0.000001515 -0.000000791 42 1 0.000000264 0.000001334 0.000000513 43 1 0.000002194 0.000003629 0.000001637 44 1 0.000003177 0.000001840 0.000001214 45 1 0.000002423 -0.000000001 0.000000442 46 1 -0.000003804 0.000001500 -0.000000159 47 1 -0.000003779 0.000004065 0.000000713 48 1 -0.000003090 0.000002956 0.000000421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006257 RMS 0.000002237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000277 RMS 0.000000074 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 31 DE= -9.09D-13 DEPred=-1.14D-11 R= 7.95D-02 Trust test= 7.95D-02 RLast= 6.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00185 0.00241 0.00328 0.00357 0.00625 Eigenvalues --- 0.00867 0.01120 0.01362 0.01684 0.01775 Eigenvalues --- 0.01840 0.01881 0.01921 0.02110 0.02122 Eigenvalues --- 0.02183 0.02192 0.02227 0.02238 0.02240 Eigenvalues --- 0.02249 0.02255 0.02265 0.02270 0.02282 Eigenvalues --- 0.02297 0.02309 0.02316 0.02322 0.02526 Eigenvalues --- 0.02636 0.02664 0.02854 0.03856 0.04552 Eigenvalues --- 0.04963 0.05107 0.05355 0.05489 0.05626 Eigenvalues --- 0.05702 0.05915 0.06136 0.06507 0.06877 Eigenvalues --- 0.07426 0.08207 0.08375 0.09622 0.12811 Eigenvalues --- 0.15429 0.15735 0.15896 0.15960 0.15982 Eigenvalues --- 0.15997 0.16000 0.16002 0.16004 0.16006 Eigenvalues --- 0.16040 0.16103 0.16302 0.16746 0.17312 Eigenvalues --- 0.18997 0.19465 0.20388 0.22036 0.22264 Eigenvalues --- 0.22797 0.23085 0.23127 0.23832 0.23916 Eigenvalues --- 0.24343 0.24407 0.24605 0.24993 0.25024 Eigenvalues --- 0.25108 0.25575 0.25720 0.25994 0.26822 Eigenvalues --- 0.29422 0.29872 0.30865 0.31492 0.31806 Eigenvalues --- 0.33286 0.34274 0.34683 0.34940 0.35029 Eigenvalues --- 0.35093 0.35123 0.35341 0.35837 0.35945 Eigenvalues --- 0.35955 0.35994 0.36029 0.36042 0.36171 Eigenvalues --- 0.36363 0.36455 0.36514 0.36809 0.38167 Eigenvalues --- 0.39164 0.40298 0.41380 0.42254 0.42922 Eigenvalues --- 0.43353 0.44054 0.46110 0.46187 0.46708 Eigenvalues --- 0.47219 0.47501 0.47711 0.48003 0.48415 Eigenvalues --- 0.48887 0.49312 0.50092 0.52556 0.52960 Eigenvalues --- 0.53293 0.53691 0.54609 0.56066 0.60216 Eigenvalues --- 0.64382 0.67213 1.28610 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.33689034D-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= 1.85454016D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006563 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 -0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65388 R6 1.83695 0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 -0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 -0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 -0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05307 -0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 -0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 -0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 -0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 -0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 -0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85596 0.00000 0.00000 -0.00000 -0.00000 1.85595 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12652 0.00000 0.00000 0.00000 0.00000 2.12652 A5 2.23828 -0.00000 0.00000 -0.00000 -0.00000 2.23828 A6 1.78433 -0.00000 0.00000 0.00000 0.00000 1.78433 A7 1.78512 0.00000 0.00000 0.00000 0.00000 1.78512 A8 1.95843 -0.00000 0.00000 0.00000 0.00000 1.95843 A9 2.01205 -0.00000 0.00000 -0.00000 -0.00000 2.01205 A10 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A11 2.15007 -0.00000 0.00000 0.00000 0.00000 2.15007 A12 1.92748 -0.00000 0.00000 -0.00000 -0.00000 1.92748 A13 2.13866 0.00000 0.00000 0.00000 0.00000 2.13866 A14 2.21698 0.00000 0.00000 0.00000 0.00000 2.21698 A15 1.97194 -0.00000 0.00000 -0.00000 -0.00000 1.97194 A16 1.87898 0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.88470 0.00000 0.00000 0.00000 0.00000 1.88471 A18 1.93174 0.00000 0.00000 -0.00000 -0.00000 1.93174 A19 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A20 1.89888 -0.00000 0.00000 -0.00000 -0.00000 1.89888 A21 1.91452 -0.00000 0.00000 0.00000 0.00000 1.91452 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000389 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-4.725395D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901856 8.101440 6.704195 2 9 0 -1.704608 11.027386 3.033261 3 9 0 2.317892 9.179415 -0.077788 4 8 0 1.178721 8.316889 4.486440 5 7 0 1.080426 11.284847 4.982739 6 7 0 2.363020 11.070255 5.339827 7 7 0 2.165403 13.019793 4.214686 8 7 0 -0.479053 7.325843 6.511570 9 7 0 3.573599 4.012813 12.031518 10 6 0 2.969535 12.137782 4.858319 11 6 0 0.983855 12.443666 4.310761 12 6 0 0.046649 10.313044 5.239235 13 6 0 0.063801 9.133618 4.237090 14 6 0 -1.256571 8.316985 4.394176 15 6 0 -1.258417 7.086961 3.485868 16 6 0 -1.425896 7.893484 5.822673 17 6 0 -2.170102 7.374615 8.070918 18 6 0 -0.876440 7.028203 7.795201 19 6 0 2.818884 4.524020 11.315307 20 6 0 0.069644 6.386335 8.713034 21 6 0 -0.206041 6.278503 10.080077 22 6 0 0.688995 5.667072 10.935955 23 6 0 1.889064 5.153237 10.434100 24 6 0 2.177906 5.258879 9.071022 25 6 0 1.273071 5.870029 8.223243 26 6 0 0.190195 9.631056 2.809690 27 6 0 1.219900 9.176768 1.992215 28 6 0 1.314241 9.633866 0.690913 29 6 0 0.417194 10.536734 0.151824 30 6 0 -0.612057 11.000297 0.959358 31 6 0 -0.703508 10.541410 2.257960 32 1 0 4.029090 12.287905 4.982813 33 1 0 0.047277 12.817225 3.931582 34 1 0 1.001544 7.861351 5.326688 35 1 0 -2.084780 8.971419 4.123453 36 1 0 -2.727183 7.231228 8.980353 37 1 0 -1.121420 6.686618 10.484291 38 1 0 0.469673 5.590189 11.990829 39 1 0 3.104957 4.861134 8.684528 40 1 0 1.490096 5.946750 7.168390 41 1 0 1.939301 8.473054 2.378980 42 1 0 0.526694 10.869002 -0.869542 43 1 0 -1.338831 11.711845 0.596633 44 1 0 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6.239984 9.476328 4.995095 5.949176 18 C 2.538591 6.273388 8.764441 4.102718 5.464273 19 C 8.172341 11.460717 12.317723 7.981818 9.425096 20 C 3.975781 7.546333 9.493917 4.777153 6.239567 21 C 4.689040 8.628743 10.861296 6.112394 7.259568 22 C 6.060375 9.844535 11.674433 6.989821 8.194717 23 C 6.749593 10.109031 11.264714 6.774064 8.244263 24 C 6.283789 9.208916 9.954442 5.600731 7.364157 25 C 4.971591 7.899418 8.997266 4.467630 6.313337 26 C 5.202660 2.364317 3.615052 2.348555 2.872225 27 C 6.352004 3.614044 2.343183 2.638606 3.661514 28 C 7.502224 4.067178 1.343407 4.019804 4.604365 29 C 7.738237 3.611850 2.346847 4.929151 4.933283 30 C 6.830059 2.344243 3.602206 4.779945 4.374135 31 C 5.527676 1.356269 4.054578 3.668433 3.340589 32 H 8.278144 6.185867 6.180663 4.913243 3.114602 33 H 6.214772 2.660753 5.870639 4.673441 2.126149 34 H 4.146288 4.754665 5.716505 0.972072 3.441635 35 H 2.843361 2.357976 6.089106 3.348224 4.013583 36 H 2.443087 7.129122 10.549793 6.052272 6.849133 37 H 4.411440 8.642929 11.384218 6.627417 7.500595 38 H 6.754413 10.701805 12.725956 8.015828 9.050717 39 H 7.106554 9.648388 9.800265 5.768585 7.685445 40 H 4.914002 7.288229 7.977623 3.592683 5.782749 41 H 6.502491 4.497863 2.584180 2.245942 3.927265 42 H 8.762183 4.498407 2.586498 5.968666 5.893110 43 H 7.265010 2.557231 4.498852 5.744074 5.027231 44 H 3.697216 2.322667 6.407241 3.345404 2.051715 45 H 3.622514 3.890771 6.706718 2.571385 2.056594 46 H 4.225102 4.805206 5.411439 2.564161 5.211193 47 H 3.539500 4.577299 6.402695 3.901766 5.932277 48 H 4.648243 3.725625 4.679558 3.268546 5.181229 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844686 6.685050 0.000000 9 N 9.800598 12.008812 7.607232 0.000000 10 C 1.318834 1.356036 6.146606 10.855174 0.000000 11 C 2.201665 1.318032 5.759842 11.721610 2.082381 12 C 2.439070 3.586824 3.289160 9.912991 3.466703 13 C 3.202030 4.418098 2.955673 9.964660 4.225425 14 C 4.645018 5.818808 2.463789 10.009267 5.716108 15 C 5.693734 6.888557 3.133584 10.287220 6.728298 16 C 4.967988 6.462360 1.301272 8.865908 6.185779 17 C 6.454906 8.095379 2.300780 7.744557 7.708723 18 C 5.732465 7.613938 1.376304 6.844107 7.037372 19 C 8.875098 11.091619 6.465484 1.159261 9.984226 20 C 6.211055 8.284329 2.455643 5.378070 7.506486 21 C 7.213247 9.245082 3.729034 4.819456 8.466534 22 C 7.956972 10.070637 4.867343 3.501110 9.165621 23 C 7.822235 10.031958 5.070940 2.586498 9.002257 24 C 6.908558 9.155104 4.228777 3.502167 8.105112 25 C 6.045198 8.245235 2.849413 4.821270 7.313373 26 C 3.632362 4.166413 4.412009 11.316103 4.266765 27 C 4.012296 4.538964 5.170777 11.532299 4.476983 28 C 4.977505 4.960439 6.513289 12.857304 5.135842 29 C 5.566529 5.072342 7.180491 13.915875 5.588281 30 C 5.295704 4.731786 6.659307 13.745449 5.415123 31 C 4.379631 4.266357 5.336989 12.507544 4.775093 32 H 2.094259 2.144530 6.876228 10.879745 1.077355 33 H 3.224549 2.146541 6.090044 12.472432 3.140075 34 H 3.485808 5.403762 1.970503 8.147482 4.730774 35 H 5.066320 5.870410 3.315024 10.915242 6.009324 36 H 7.341780 8.953014 3.340348 7.705041 8.574266 37 H 7.604152 9.498435 4.074771 5.620173 8.837572 38 H 8.823362 10.887741 5.825362 3.481971 9.999649 39 H 7.091593 9.350185 4.862269 3.484482 8.222398 40 H 5.509623 7.694696 2.492159 5.633037 6.771562 41 H 3.961263 4.908541 4.923701 10.758074 4.542988 42 H 6.478338 5.758528 8.249020 14.924085 6.354972 43 H 6.050886 5.203911 7.413684 14.634331 6.074982 44 H 3.282403 3.901270 3.764676 10.637416 4.106548 45 H 2.613202 4.194676 2.693763 8.933658 3.810659 46 H 5.622779 7.070266 2.925532 9.532173 6.709251 47 H 6.653951 7.842343 3.442665 10.483836 7.719860 48 H 5.885554 6.796034 4.133448 11.228598 6.765420 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436327 1.547783 0.000000 14 C 4.696378 2.529181 1.560432 0.000000 15 C 5.865367 3.896807 2.549784 1.529047 0.000000 16 C 5.366277 2.891895 2.504237 1.499542 2.477738 17 C 7.055600 4.644004 4.773118 3.903976 4.683652 18 C 6.702929 4.263242 4.239927 3.656833 4.326628 19 C 10.730880 8.838367 8.884821 8.882453 9.192017 20 C 7.543676 5.242790 5.251826 4.913124 5.438556 21 C 8.527021 6.306752 6.508840 6.130945 6.726418 22 C 9.481685 7.379043 7.568527 7.321348 7.830217 23 C 9.563736 7.550147 7.588014 7.508994 7.869171 24 C 8.700977 6.690996 6.545987 6.559004 6.807653 25 C 7.655316 5.490791 5.291763 5.200811 5.507456 26 C 3.285405 2.527528 1.516868 2.516051 3.004682 27 C 4.012979 3.634663 2.525448 3.555496 3.569362 28 C 4.594283 4.770252 3.793312 4.696532 4.573518 29 C 4.610233 5.105789 4.333937 5.072112 5.081777 30 C 3.982731 4.384467 3.832075 4.406080 4.702684 31 C 3.267991 3.082675 2.547076 3.133268 3.707951 32 H 3.122399 4.452602 5.121440 6.637237 7.566267 33 H 1.077265 2.825045 3.696291 4.708096 5.894016 34 H 4.693617 2.632541 1.919701 2.485209 3.015911 35 H 4.637683 2.754617 2.157689 1.089726 2.154198 36 H 7.921263 5.584595 5.822991 4.937062 5.689240 37 H 8.699900 6.482744 6.813229 6.306018 7.011203 38 H 10.306210 8.250353 8.534699 8.253755 8.806871 39 H 9.006870 7.137690 6.876224 7.026589 7.142787 40 H 7.115634 4.986953 4.558834 4.567106 4.734488 41 H 4.517789 3.892140 2.721473 3.781398 3.656755 42 H 5.433609 6.152779 5.413272 6.115518 6.038216 43 H 4.441304 5.042811 4.676275 5.094425 5.453778 44 H 2.642310 1.086435 2.182589 2.664603 4.135035 45 H 3.274045 1.087406 2.157158 2.844988 4.211330 46 H 6.178741 4.173371 2.770772 2.157402 1.088295 47 H 6.753103 4.686829 3.498804 2.163998 1.088418 48 H 5.816562 4.236166 2.804848 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716248 6.598631 5.684848 0.000000 20 C 3.586409 2.530904 1.466113 4.218810 0.000000 21 C 4.713990 3.015911 2.496426 3.708662 1.398727 22 C 5.964506 4.393014 3.763987 2.446815 2.417087 23 C 6.305805 5.195765 4.257616 1.427237 2.791574 24 C 5.520897 4.937785 3.753299 2.446975 2.417453 25 C 4.140233 3.760641 2.478908 3.709736 1.398107 26 C 3.835228 6.192176 5.724323 10.263398 6.737375 27 C 4.829023 7.189610 6.533422 10.541577 7.367429 28 C 6.072252 8.468136 7.877783 11.884958 8.743564 29 C 6.522444 8.910956 8.509082 12.905200 9.520552 30 C 5.828074 8.133102 7.910510 12.686969 9.048362 31 C 4.498948 6.780116 6.559997 11.430300 7.715594 32 H 7.055011 8.491572 7.722578 10.091728 8.026225 33 H 5.476284 7.188384 7.020938 11.444581 8.013683 34 H 2.477801 4.222209 3.211622 7.092535 3.809389 35 H 2.117408 4.259053 4.326419 9.774867 5.691085 36 H 3.478918 1.076091 2.207046 6.598472 2.933862 37 H 4.824927 2.719825 2.721747 4.570931 2.155495 38 H 6.851606 5.051564 4.634997 2.666802 3.396735 39 H 6.157434 5.875402 4.619373 2.667673 3.397083 40 H 3.755495 4.031179 2.676364 4.581131 2.144025 41 H 4.849688 7.105766 6.273072 9.809509 6.926056 42 H 7.579714 9.970721 9.581143 13.927796 10.589097 43 H 6.472939 8.681445 8.600562 13.558812 9.809221 44 H 3.045692 4.663185 4.600431 9.538677 5.745187 45 H 2.629433 3.927573 3.453241 7.856535 4.313494 46 H 2.745261 4.784256 4.142039 8.473495 5.015621 47 H 2.699366 4.527208 4.395813 9.380083 5.560177 48 H 3.427709 5.714041 5.375590 10.151032 6.475645 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408829 2.782291 2.404398 1.382375 0.000000 26 C 8.015931 9.055283 9.003813 7.891211 6.680157 27 C 8.709004 9.622385 9.375606 8.147216 7.054293 28 C 10.085937 11.003966 10.739467 9.492769 8.420461 29 C 10.820867 11.835749 11.699301 10.512276 9.362609 30 C 10.278507 11.387208 11.411154 10.322154 9.090510 31 C 8.922184 10.050165 10.129319 9.089856 7.830278 32 H 8.946024 9.509551 9.230370 8.339516 7.699685 33 H 8.979033 10.029841 10.218201 9.385201 8.257387 34 H 5.153482 6.031287 5.848695 4.709217 3.525495 35 H 6.801677 8.063666 8.378198 7.512115 6.140199 36 H 2.910882 4.235709 5.266987 5.287558 4.292797 37 H 1.080678 2.126282 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398984 3.862443 39 H 3.862538 3.399313 2.150517 1.080279 2.141602 40 H 3.385980 3.861933 3.384331 2.136880 1.079676 41 H 8.290081 9.091678 8.712558 7.427737 6.432340 42 H 11.895535 12.901790 12.739637 11.533204 10.403151 43 H 10.988181 12.147136 12.256035 11.217106 9.955602 44 H 6.706063 7.876861 8.209100 7.450224 6.202323 45 H 5.305840 6.352982 6.569255 5.800753 4.634793 46 H 6.365137 7.340237 7.213047 6.060491 4.840818 47 H 6.750568 7.895001 8.042844 7.080977 5.780518 48 H 7.781878 8.869217 8.853095 7.736190 6.466617 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711196 2.385750 1.380329 32 H 5.149605 5.149213 5.730160 6.280991 6.275856 33 H 3.380937 4.288253 4.716027 4.429903 3.545428 34 H 3.182047 3.591199 4.972927 5.854772 5.615181 35 H 2.708617 3.937671 4.875912 4.948123 4.036924 36 H 7.235147 8.258248 9.529984 9.937625 9.111311 37 H 8.324035 9.154124 10.513277 11.133311 10.468602 38 H 10.034940 10.648880 12.031323 12.830943 12.334211 39 H 8.109360 8.183226 9.480692 10.594505 10.544371 40 H 5.853386 6.107275 7.455432 8.452885 8.277044 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396152 2.140283 1.079621 2.158441 43 H 3.400768 3.862819 3.371302 2.159251 1.079847 44 H 2.896235 4.194364 5.172800 5.233399 4.260447 45 H 3.444035 4.433391 5.669202 6.124976 5.452127 46 H 3.359991 3.612932 4.718043 5.485939 5.324516 47 H 3.996494 4.612447 5.524006 5.913596 5.448414 48 H 2.664219 3.039708 3.796369 4.215542 3.950403 31 32 33 34 35 31 C 0.000000 32 H 5.733459 0.000000 33 H 2.923015 4.152120 0.000000 34 H 4.416674 5.373888 5.236185 0.000000 35 H 2.802294 7.008351 4.401443 3.493625 0.000000 36 H 7.761645 9.337962 8.024405 5.258301 5.199079 37 H 9.094317 9.389805 9.049210 5.699811 6.827052 38 H 10.982699 10.326719 10.833278 7.060583 8.936081 39 H 9.384600 8.349469 9.759061 4.969984 8.039354 40 H 7.073551 7.171714 7.730593 2.701157 5.585696 41 H 3.358152 5.069542 4.986196 3.153181 4.414157 42 H 3.376682 6.966357 5.203480 6.903964 5.945639 43 H 2.129216 6.955933 3.776909 6.532769 4.528226 44 H 2.969391 5.152375 2.546127 3.532443 2.452454 45 H 4.131319 4.677439 3.708977 2.391545 3.254606 46 H 4.352962 7.437628 6.384548 2.558656 3.053945 47 H 4.501068 8.581885 6.690658 3.844837 2.509814 48 H 3.199770 7.601561 5.768434 3.657302 2.478296 36 37 38 39 40 36 H 0.000000 37 H 2.266474 0.000000 38 H 4.687842 2.450182 0.000000 39 H 6.302278 4.943056 4.290438 0.000000 40 H 4.766396 4.285163 4.942096 2.466782 0.000000 41 H 8.179017 8.846210 10.141910 7.359664 5.433456 42 H 10.992795 12.211395 13.901736 11.576795 9.474443 43 H 9.606779 11.093509 13.060362 11.493195 9.188424 44 H 5.523709 6.714068 8.682956 7.989941 5.784010 45 H 4.824760 5.494480 7.202021 6.325229 4.279260 46 H 5.801806 6.805596 8.361169 6.284973 3.967259 47 H 5.430266 6.940041 8.820085 7.494134 5.126318 48 H 6.718553 8.073998 9.858520 7.989601 5.623359 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653857 6.242872 4.712694 0.000000 45 H 4.477375 7.181868 6.118686 1.767529 0.000000 46 H 3.373969 6.437812 6.187995 4.650855 4.329042 47 H 4.722751 6.817267 6.074885 4.768517 4.904866 48 H 3.317564 5.104873 4.705929 4.427619 4.775505 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390042 0.0703935 0.0657189 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4041390898 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3642939415 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000026 -0.000024 0.000032 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= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3047. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3495 3280. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2556 2444. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000190 0.000003867 0.000001308 2 9 0.000002426 0.000003550 0.000001722 3 9 -0.000001651 -0.000001469 -0.000000898 4 8 -0.000000650 -0.000001143 -0.000000237 5 7 0.000003571 -0.000000821 0.000000317 6 7 0.000003585 -0.000002709 0.000000282 7 7 0.000005848 -0.000001926 0.000000759 8 7 -0.000001412 0.000000848 -0.000000023 9 7 -0.000003227 -0.000006272 -0.000002756 10 6 0.000004766 -0.000003973 -0.000001176 11 6 0.000005267 -0.000000901 0.000000447 12 6 0.000002486 0.000000191 0.000000481 13 6 0.000000063 0.000001060 0.000000178 14 6 -0.000000673 0.000002627 0.000000716 15 6 -0.000003027 0.000002820 0.000000562 16 6 -0.000000465 0.000002662 0.000000791 17 6 -0.000000223 0.000003429 0.000001069 18 6 -0.000001100 0.000000733 0.000000135 19 6 -0.000003025 -0.000005058 -0.000002292 20 6 -0.000001509 -0.000000453 -0.000000370 21 6 -0.000000920 -0.000000454 -0.000000326 22 6 -0.000001240 -0.000001915 -0.000000987 23 6 -0.000002439 -0.000003437 -0.000001550 24 6 -0.000003016 -0.000003557 -0.000001673 25 6 -0.000002326 -0.000002097 -0.000001092 26 6 0.000000329 0.000000789 0.000000287 27 6 -0.000000713 -0.000000414 -0.000000222 28 6 -0.000000984 -0.000000066 -0.000000065 29 6 0.000000398 0.000001209 0.000000390 30 6 0.000001354 0.000002462 0.000001151 31 6 0.000001314 0.000002258 0.000000946 32 1 0.000005112 -0.000005127 -0.000000819 33 1 0.000005445 0.000000883 0.000001274 34 1 -0.000001057 -0.000000826 -0.000000637 35 1 -0.000000039 0.000003784 0.000001317 36 1 -0.000000049 0.000003522 0.000001221 37 1 -0.000000178 0.000000874 0.000000256 38 1 -0.000000999 -0.000001835 -0.000000835 39 1 -0.000003679 -0.000004802 -0.000002281 40 1 -0.000002876 -0.000002121 -0.000001210 41 1 -0.000001587 -0.000001466 -0.000000801 42 1 0.000000273 0.000001333 0.000000520 43 1 0.000002166 0.000003644 0.000001638 44 1 0.000003146 0.000001915 0.000001145 45 1 0.000002395 -0.000000059 0.000000392 46 1 -0.000003842 0.000001481 -0.000000189 47 1 -0.000003791 0.000004042 0.000000691 48 1 -0.000003055 0.000002917 0.000000445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006272 RMS 0.000002241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000382 RMS 0.000000095 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 32 DE= -6.82D-12 DEPred=-4.73D-11 R= 1.44D-01 Trust test= 1.44D-01 RLast= 1.81D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00213 0.00255 0.00314 0.00355 0.00608 Eigenvalues --- 0.00862 0.01120 0.01359 0.01684 0.01777 Eigenvalues --- 0.01840 0.01881 0.01922 0.02111 0.02122 Eigenvalues --- 0.02183 0.02192 0.02228 0.02237 0.02240 Eigenvalues --- 0.02248 0.02256 0.02265 0.02270 0.02282 Eigenvalues --- 0.02297 0.02309 0.02316 0.02322 0.02538 Eigenvalues --- 0.02631 0.02692 0.02924 0.03850 0.04549 Eigenvalues --- 0.04962 0.05123 0.05360 0.05465 0.05626 Eigenvalues --- 0.05702 0.05900 0.06051 0.06507 0.06852 Eigenvalues --- 0.07416 0.08033 0.08362 0.09615 0.12806 Eigenvalues --- 0.15407 0.15742 0.15898 0.15953 0.15977 Eigenvalues --- 0.15997 0.16000 0.16002 0.16003 0.16006 Eigenvalues --- 0.16041 0.16095 0.16286 0.16752 0.17323 Eigenvalues --- 0.19006 0.19451 0.20507 0.22032 0.22239 Eigenvalues --- 0.22809 0.23070 0.23114 0.23831 0.23921 Eigenvalues --- 0.24394 0.24422 0.24605 0.24994 0.25017 Eigenvalues --- 0.25109 0.25631 0.25711 0.25941 0.26839 Eigenvalues --- 0.29392 0.29853 0.30823 0.31365 0.31849 Eigenvalues --- 0.33315 0.34310 0.34639 0.34939 0.35032 Eigenvalues --- 0.35093 0.35124 0.35335 0.35837 0.35946 Eigenvalues --- 0.35959 0.35994 0.36026 0.36044 0.36174 Eigenvalues --- 0.36363 0.36453 0.36508 0.36845 0.38142 Eigenvalues --- 0.39160 0.40275 0.41321 0.42268 0.42925 Eigenvalues --- 0.43310 0.43953 0.46111 0.46258 0.46699 Eigenvalues --- 0.47207 0.47507 0.47713 0.48001 0.48408 Eigenvalues --- 0.48888 0.49289 0.50046 0.52649 0.52897 Eigenvalues --- 0.53308 0.53696 0.54612 0.56010 0.60203 Eigenvalues --- 0.64230 0.67235 1.28547 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-2.20412106D-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= 2.12962790D-03 Quartic linear search produced a step of -0.42892. Iteration 1 RMS(Cart)= 0.00002170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 -0.00000 0.00000 0.00000 3.27244 R2 3.23561 0.00000 0.00000 -0.00000 0.00000 3.23561 R3 2.56298 0.00000 0.00000 -0.00000 0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 0.00000 -0.00000 0.00000 0.00000 2.65388 R6 1.83695 -0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 0.00000 -0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 0.00000 -0.00000 0.00000 0.00000 2.72467 R10 2.49224 0.00000 0.00000 -0.00000 0.00000 2.49224 R11 2.56254 -0.00000 -0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 -0.00000 -0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 0.00000 -0.00000 0.00000 -0.00000 2.60084 R15 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 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0.00000 0.00000 2.64204 R35 2.60992 -0.00000 0.00000 -0.00000 0.00000 2.60992 R36 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 -0.00000 -0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 -0.00000 -0.00000 0.00000 -0.00000 2.04123 R39 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 -0.00000 -0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 -0.00000 -0.00000 0.00000 0.00000 2.04143 R42 2.04029 -0.00000 0.00000 -0.00000 0.00000 2.04029 R43 2.62865 -0.00000 -0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 -0.00000 -0.00000 0.00000 0.00000 2.62655 R45 2.61249 0.00000 0.00000 -0.00000 0.00000 2.61249 R46 2.03735 -0.00000 -0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 -0.00000 -0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 -0.00000 -0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 -0.00000 0.00000 -0.00000 0.00000 1.56190 A2 1.85595 -0.00000 0.00000 -0.00000 0.00000 1.85595 A3 1.91577 -0.00000 -0.00000 0.00000 -0.00000 1.91577 A4 2.12652 -0.00000 -0.00000 -0.00000 -0.00000 2.12652 A5 2.23828 0.00000 0.00000 0.00000 0.00000 2.23828 A6 1.78433 -0.00000 -0.00000 -0.00000 -0.00000 1.78433 A7 1.78512 -0.00000 -0.00000 -0.00000 -0.00000 1.78512 A8 1.95843 0.00000 -0.00000 0.00000 0.00000 1.95843 A9 2.01205 0.00000 0.00000 0.00000 0.00000 2.01205 A10 2.12104 -0.00000 -0.00000 0.00000 -0.00000 2.12104 A11 2.15007 -0.00000 -0.00000 -0.00000 -0.00000 2.15007 A12 1.92748 0.00000 0.00000 0.00000 0.00000 1.92748 A13 2.13866 0.00000 -0.00000 0.00000 0.00000 2.13866 A14 2.21698 -0.00000 -0.00000 -0.00000 -0.00000 2.21698 A15 1.97194 0.00000 0.00000 0.00000 0.00000 1.97194 A16 1.87898 -0.00000 0.00000 -0.00000 0.00000 1.87898 A17 1.88471 -0.00000 -0.00000 -0.00000 -0.00000 1.88470 A18 1.93174 -0.00000 0.00000 0.00000 0.00000 1.93174 A19 1.89592 -0.00000 -0.00000 -0.00000 -0.00000 1.89592 A20 1.89888 0.00000 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-0.00000 3.13999 D100 0.00534 0.00000 -0.00000 0.00000 0.00000 0.00534 D101 3.13375 0.00000 0.00000 0.00000 0.00000 3.13375 D102 -0.01043 -0.00000 0.00000 -0.00000 0.00000 -0.01043 D103 -0.00195 -0.00000 -0.00000 -0.00000 -0.00000 -0.00195 D104 3.13706 -0.00000 -0.00000 -0.00000 -0.00000 3.13706 D105 0.02911 0.00000 0.00000 0.00000 0.00000 0.02911 D106 -3.13400 -0.00000 -0.00000 -0.00000 -0.00000 -3.13400 D107 -3.11849 0.00000 0.00000 0.00000 0.00000 -3.11849 D108 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D109 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D110 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D111 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D112 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D113 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13831 D114 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 D115 0.00455 -0.00000 0.00000 -0.00000 -0.00000 0.00455 D116 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D117 -0.00481 0.00000 -0.00000 0.00000 0.00000 -0.00481 D118 3.13356 -0.00000 -0.00000 -0.00000 -0.00000 3.13355 D119 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D120 -0.00300 -0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D121 3.12213 -0.00000 -0.00000 -0.00000 -0.00000 3.12212 D122 0.00185 -0.00000 -0.00000 -0.00000 -0.00000 0.00185 D123 -0.01631 -0.00000 -0.00000 -0.00000 -0.00000 -0.01631 D124 -3.13658 0.00000 0.00000 0.00000 0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.754039D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901850 8.101452 6.704197 2 9 0 -1.704615 11.027376 3.033253 3 9 0 2.317904 9.179426 -0.077782 4 8 0 1.178722 8.316896 4.486443 5 7 0 1.080413 11.284850 4.982746 6 7 0 2.363004 11.070263 5.339850 7 7 0 2.165395 13.019797 4.214700 8 7 0 -0.479054 7.325834 6.511565 9 7 0 3.573597 4.012798 12.031507 10 6 0 2.969522 12.137788 4.858342 11 6 0 0.983847 12.443667 4.310763 12 6 0 0.046636 10.313044 5.239232 13 6 0 0.063799 9.133619 4.237088 14 6 0 -1.256570 8.316979 4.394171 15 6 0 -1.258406 7.086952 3.485867 16 6 0 -1.425896 7.893481 5.822669 17 6 0 -2.170092 7.374638 8.070923 18 6 0 -0.876436 7.028207 7.795199 19 6 0 2.818882 4.524008 11.315299 20 6 0 0.069647 6.386336 8.713031 21 6 0 -0.206022 6.278535 10.080080 22 6 0 0.689013 5.667100 10.935956 23 6 0 1.889063 5.153230 10.434094 24 6 0 2.177889 5.258842 9.071010 25 6 0 1.273056 5.869997 8.223232 26 6 0 0.190195 9.631056 2.809688 27 6 0 1.219906 9.176773 1.992218 28 6 0 1.314248 9.633872 0.690915 29 6 0 0.417198 10.536735 0.151823 30 6 0 -0.612058 11.000292 0.959354 31 6 0 -0.703511 10.541405 2.257955 32 1 0 4.029075 12.287914 4.982848 33 1 0 0.047273 12.817222 3.931573 34 1 0 1.001542 7.861354 5.326689 35 1 0 -2.084781 8.971407 4.123445 36 1 0 -2.727167 7.231263 8.980364 37 1 0 -1.121386 6.686677 10.484299 38 1 0 0.469705 5.590240 11.990834 39 1 0 3.104926 4.861070 8.684511 40 1 0 1.490068 5.946694 7.168375 41 1 0 1.939310 8.473064 2.378985 42 1 0 0.526699 10.869003 -0.869543 43 1 0 -1.338836 11.711836 0.596626 44 1 0 -0.907920 10.830797 5.206130 45 1 0 0.197137 9.919342 6.241629 46 1 0 -0.406029 6.452285 3.720464 47 1 0 -2.172346 6.512847 3.626479 48 1 0 -1.194054 7.384751 2.440860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844608 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649292 4.215697 4.782661 0.000000 5 N 5.381063 3.409281 5.618998 3.010770 0.000000 6 N 6.196286 4.676297 5.738295 3.116385 1.348558 7 N 7.487635 4.510270 5.761693 4.812966 2.185662 8 N 2.551202 5.225138 7.394476 2.798489 4.521397 9 N 9.328920 12.571095 13.225192 9.010476 10.429945 10 C 7.360176 5.139214 5.791531 4.236093 2.076466 11 C 6.299365 3.296322 5.629769 4.135103 1.343035 12 C 3.966211 2.905770 5.891892 2.415144 1.441834 13 C 3.993378 2.857066 4.868387 1.404375 2.493453 14 C 2.844225 3.065795 5.789564 2.437039 3.823110 15 C 3.753367 3.991354 5.465166 2.907492 5.033197 16 C 1.731700 4.204739 7.105281 2.957840 4.299818 17 C 1.712212 6.239975 9.476327 4.995088 5.949150 18 C 2.538591 6.273386 8.764439 4.102714 5.464262 19 C 8.172340 11.460720 12.317719 7.981816 9.425099 20 C 3.975781 7.546333 9.493914 4.777149 6.239560 21 C 4.689041 8.628734 10.861286 6.112381 7.259540 22 C 6.060376 9.844528 11.674423 6.989810 8.194695 23 C 6.749593 10.109034 11.264710 6.774061 8.244263 24 C 6.283788 9.208927 9.954445 5.600739 7.364179 25 C 4.971590 7.899429 8.997270 4.467640 6.313359 26 C 5.202656 2.364317 3.615052 2.348555 2.872229 27 C 6.352002 3.614043 2.343183 2.638607 3.661517 28 C 7.502223 4.067178 1.343407 4.019805 4.604370 29 C 7.738235 3.611850 2.346847 4.929152 4.933289 30 C 6.830055 2.344243 3.602206 4.779945 4.374142 31 C 5.527670 1.356269 4.054578 3.668434 3.340596 32 H 8.278118 6.185878 6.180678 4.913239 3.114602 33 H 6.214761 2.660759 5.870627 4.673435 2.126149 34 H 4.146281 4.754665 5.716505 0.972072 3.441634 35 H 2.843361 2.357977 6.089107 3.348224 4.013586 36 H 2.443088 7.129110 10.549791 6.052263 6.849101 37 H 4.411441 8.642911 11.384203 6.627397 7.500547 38 H 6.754414 10.701793 12.725942 8.015812 9.050682 39 H 7.106553 9.648406 9.800275 5.768602 7.685484 40 H 4.913999 7.288249 7.977636 3.592708 5.782794 41 H 6.502490 4.497863 2.584180 2.245943 3.927265 42 H 8.762182 4.498407 2.586498 5.968667 5.893116 43 H 7.265005 2.557231 4.498852 5.744075 5.027238 44 H 3.697199 2.322663 6.407238 3.345404 2.051715 45 H 3.622487 3.890768 6.706720 2.571385 2.056594 46 H 4.225108 4.805211 5.411450 2.564164 5.211195 47 H 3.539518 4.577299 6.402698 3.901767 5.932277 48 H 4.648254 3.725631 4.679559 3.268543 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844683 6.685051 0.000000 9 N 9.800594 12.008811 7.607231 0.000000 10 C 1.318834 1.356036 6.146603 10.855168 0.000000 11 C 2.201665 1.318032 5.759846 11.721615 2.082381 12 C 2.439070 3.586825 3.289165 9.913000 3.466703 13 C 3.202033 4.418097 2.955676 9.964661 4.225425 14 C 4.645018 5.818810 2.463788 10.009265 5.716108 15 C 5.693736 6.888560 3.133576 10.287208 6.728299 16 C 4.967979 6.462356 1.301272 8.865907 6.185771 17 C 6.454871 8.095352 2.300780 7.744557 7.708690 18 C 5.732445 7.613925 1.376304 6.844107 7.037353 19 C 8.875093 11.091617 6.465483 1.159261 9.984219 20 C 6.211039 8.284319 2.455643 5.378070 7.506471 21 C 7.213206 9.245048 3.729032 4.819456 8.466491 22 C 7.956935 10.070607 4.867342 3.501111 9.165583 23 C 7.822226 10.031953 5.070939 2.586498 9.002247 24 C 6.908577 9.155125 4.228778 3.502167 8.105131 25 C 6.045217 8.245255 2.849414 4.821269 7.313391 26 C 3.632373 4.166418 4.412010 11.316103 4.266772 27 C 4.012308 4.538965 5.170777 11.532296 4.476989 28 C 4.977520 4.960444 6.513289 12.857300 5.135852 29 C 5.566546 5.072353 7.180492 13.915873 5.588296 30 C 5.295718 4.731799 6.659308 13.745450 5.415138 31 C 4.379643 4.266368 5.336991 12.507545 4.775104 32 H 2.094259 2.144530 6.876223 10.879734 1.077355 33 H 3.224549 2.146541 6.090051 12.472441 3.140075 34 H 3.485807 5.403758 1.970502 8.147481 4.730770 35 H 5.066322 5.870416 3.315024 10.915242 6.009327 36 H 7.341737 8.952979 3.340348 7.705039 8.574224 37 H 7.604088 9.498379 4.074768 5.620174 8.837507 38 H 8.823312 10.887696 5.825360 3.481972 9.999596 39 H 7.091635 9.350227 4.862270 3.484481 8.222441 40 H 5.509672 7.694741 2.492161 5.633037 6.771609 41 H 3.961272 4.908538 4.923701 10.758069 4.542989 42 H 6.478355 5.758539 8.249021 14.924083 6.354988 43 H 6.050900 5.203927 7.413685 14.634332 6.074998 44 H 3.282403 3.901271 3.764685 10.637429 4.106548 45 H 2.613198 4.194675 2.693767 8.933669 3.810657 46 H 5.622782 7.070269 2.925519 9.532154 6.709252 47 H 6.653952 7.842346 3.442659 10.483826 7.719861 48 H 5.885558 6.796039 4.133440 11.228583 6.765422 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436326 1.547783 0.000000 14 C 4.696379 2.529180 1.560432 0.000000 15 C 5.865368 3.896806 2.549785 1.529047 0.000000 16 C 5.366275 2.891891 2.504236 1.499542 2.477738 17 C 7.055579 4.643984 4.773110 3.903976 4.683660 18 C 6.702921 4.263236 4.239924 3.656832 4.326626 19 C 10.730884 8.838375 8.884822 8.882451 9.192005 20 C 7.543672 5.242790 5.251825 4.913123 5.438551 21 C 8.526996 6.306735 6.508830 6.130943 6.726417 22 C 9.481665 7.379031 7.568519 7.321345 7.830214 23 C 9.563737 7.550153 7.588015 7.508993 7.869161 24 C 8.701000 6.691018 6.545997 6.559003 6.807638 25 C 7.655338 5.490813 5.291775 5.200811 5.507441 26 C 3.285405 2.527529 1.516868 2.516051 3.004684 27 C 4.012975 3.634663 2.525448 3.555497 3.569366 28 C 4.594280 4.770252 3.793312 4.696533 4.573523 29 C 4.610234 5.105789 4.333937 5.072114 5.081781 30 C 3.982736 4.384467 3.832074 4.406080 4.702687 31 C 3.267996 3.082675 2.547075 3.133268 3.707954 32 H 3.122399 4.452602 5.121441 6.637237 7.566268 33 H 1.077265 2.825045 3.696288 4.708099 5.894018 34 H 4.693614 2.632542 1.919701 2.485206 3.015906 35 H 4.637688 2.754616 2.157689 1.089726 2.154199 36 H 7.921234 5.584570 5.822982 4.937063 5.689251 37 H 8.699856 6.482711 6.813211 6.306014 7.011209 38 H 10.306177 8.250333 8.534687 8.253751 8.806871 39 H 9.006910 7.137724 6.876242 7.026590 7.142767 40 H 7.115677 4.986993 4.558857 4.567108 4.734466 41 H 4.517783 3.892140 2.721474 3.781400 3.656758 42 H 5.433610 6.152779 5.413272 6.115519 6.038221 43 H 4.441311 5.042811 4.676275 5.094426 5.453781 44 H 2.642312 1.086435 2.182589 2.664604 4.135036 45 H 3.274046 1.087406 2.157157 2.844983 4.211325 46 H 6.178743 4.173371 2.770775 2.157402 1.088295 47 H 6.753105 4.686828 3.498804 2.163998 1.088418 48 H 5.816564 4.236166 2.804847 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716247 6.598631 5.684848 0.000000 20 C 3.586409 2.530904 1.466113 4.218810 0.000000 21 C 4.713989 3.015912 2.496426 3.708662 1.398727 22 C 5.964504 4.393015 3.763987 2.446815 2.417087 23 C 6.305804 5.195765 4.257616 1.427237 2.791573 24 C 5.520897 4.937784 3.753299 2.446975 2.417453 25 C 4.140234 3.760640 2.478908 3.709736 1.398107 26 C 3.835227 6.192170 5.724320 10.263399 6.737373 27 C 4.829023 7.189606 6.533420 10.541575 7.367426 28 C 6.072252 8.468133 7.877782 11.884956 8.743562 29 C 6.522444 8.910952 8.509081 12.905199 9.520551 30 C 5.828074 8.133097 7.910508 12.686970 9.048361 31 C 4.498947 6.780109 6.559995 11.430302 7.715593 32 H 7.055002 8.491535 7.722557 10.091716 8.026204 33 H 5.476285 7.188369 7.020936 11.444589 8.013685 34 H 2.477798 4.222200 3.211616 7.092535 3.809386 35 H 2.117408 4.259053 4.326419 9.774867 5.691085 36 H 3.478919 1.076091 2.207046 6.598471 2.933861 37 H 4.824925 2.719827 2.721746 4.570931 2.155494 38 H 6.851604 5.051565 4.634997 2.666802 3.396735 39 H 6.157435 5.875401 4.619373 2.667673 3.397083 40 H 3.755496 4.031177 2.676363 4.581131 2.144025 41 H 4.849689 7.105764 6.273070 9.809505 6.926053 42 H 7.579714 9.970718 9.581141 13.927794 10.589095 43 H 6.472939 8.681439 8.600561 13.558813 9.809220 44 H 3.045693 4.663170 4.600430 9.538689 5.745191 45 H 2.629424 3.927544 3.453230 7.856545 4.313492 46 H 2.745258 4.784261 4.142033 8.473477 5.015610 47 H 2.699368 4.527225 4.395816 9.380074 5.560175 48 H 3.427709 5.714049 5.375588 10.151018 6.475639 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397344 0.000000 25 C 2.408829 2.782291 2.404397 1.382375 0.000000 26 C 8.015921 9.055274 9.003813 7.891219 6.680166 27 C 8.708994 9.622375 9.375604 8.147222 7.054299 28 C 10.085927 11.003957 10.739465 9.492774 8.420467 29 C 10.820857 11.835740 11.699299 10.512282 9.362616 30 C 10.278497 11.387200 11.411155 10.322162 9.090518 31 C 8.922174 10.050158 10.129320 9.089866 7.830288 32 H 8.945975 9.509505 9.230355 8.339533 7.699701 33 H 8.979016 10.029828 10.218207 9.385225 8.257410 34 H 5.153470 6.031277 5.848693 4.709225 3.525505 35 H 6.801676 8.063664 8.378198 7.512117 6.140201 36 H 2.910883 4.235709 5.266986 5.287556 4.292795 37 H 1.080678 2.126282 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398984 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384331 2.136880 1.079676 41 H 8.290070 9.091668 8.712554 7.427741 6.432346 42 H 11.895526 12.901781 12.739635 11.533210 10.403157 43 H 10.988172 12.147129 12.256035 11.217115 9.955610 44 H 6.706052 7.876856 8.209110 7.450248 6.202347 45 H 5.305819 6.352968 6.569262 5.800779 4.634819 46 H 6.365132 7.340229 7.213031 6.060469 4.840796 47 H 6.750577 7.895005 8.042836 7.080959 5.780501 48 H 7.781876 8.869212 8.853083 7.736173 6.466602 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711196 2.385750 1.380329 32 H 5.149614 5.149223 5.730176 6.281010 6.275874 33 H 3.380933 4.288244 4.716016 4.429896 3.545425 34 H 3.182047 3.591199 4.972927 5.854772 5.615181 35 H 2.708617 3.937672 4.875912 4.948124 4.036925 36 H 7.235139 8.258243 9.529981 9.937621 9.111305 37 H 8.324017 9.154107 10.513261 11.133295 10.468585 38 H 10.034927 10.648866 12.031309 12.830930 12.334198 39 H 8.109376 8.183238 9.480704 10.594518 10.544386 40 H 5.853405 6.107291 7.455447 8.452901 8.277061 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896233 4.194362 5.172797 5.233396 4.260443 45 H 3.444035 4.433392 5.669203 6.124977 5.452127 46 H 3.359998 3.612940 4.718052 5.485949 5.324524 47 H 3.996495 4.612449 5.524009 5.913598 5.448415 48 H 2.664220 3.039708 3.796371 4.215546 3.950408 31 32 33 34 35 31 C 0.000000 32 H 5.733472 0.000000 33 H 2.923015 4.152120 0.000000 34 H 4.416674 5.373883 5.236183 0.000000 35 H 2.802294 7.008354 4.401450 3.493623 0.000000 36 H 7.761637 9.337915 8.024384 5.258291 5.199079 37 H 9.094300 9.389732 9.049175 5.699793 6.827048 38 H 10.982687 10.326656 10.833255 7.060570 8.936079 39 H 9.384616 8.349513 9.759100 4.970000 8.039357 40 H 7.073570 7.171761 7.730634 2.701183 5.585699 41 H 3.358152 5.069547 4.986185 3.153182 4.414158 42 H 3.376682 6.966379 5.203473 6.903964 5.945640 43 H 2.129215 6.955953 3.776910 6.532769 4.528226 44 H 2.969388 5.152375 2.546130 3.532446 2.452456 45 H 4.131318 4.677437 3.708980 2.391547 3.254602 46 H 4.352968 7.437630 6.384550 2.558650 3.053945 47 H 4.501068 8.581886 6.690661 3.844834 2.509813 48 H 3.199774 7.601565 5.768437 3.657294 2.478299 36 37 38 39 40 36 H 0.000000 37 H 2.266479 0.000000 38 H 4.687844 2.450182 0.000000 39 H 6.302275 4.943056 4.290438 0.000000 40 H 4.766392 4.285163 4.942096 2.466782 0.000000 41 H 8.179014 8.846194 10.141896 7.359675 5.433472 42 H 10.992792 12.211379 13.901723 11.576807 9.474457 43 H 9.606771 11.093493 13.060349 11.493211 9.188440 44 H 5.523689 6.714042 8.682943 7.989976 5.784048 45 H 4.824727 5.494440 7.201998 6.325269 4.279306 46 H 5.801813 6.805597 8.361164 6.284945 3.967228 47 H 5.430288 6.940060 8.820095 7.494108 5.126288 48 H 6.718564 8.074001 9.858517 7.989578 5.623337 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653855 6.242868 4.712690 0.000000 45 H 4.477377 7.181869 6.118685 1.767529 0.000000 46 H 3.373978 6.437822 6.188002 4.650857 4.329038 47 H 4.722754 6.817269 6.074885 4.768518 4.904861 48 H 3.317562 5.104878 4.705935 4.427621 4.775501 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390042 0.0703935 0.0657190 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4043624107 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3645172644 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000010 0.000008 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 827. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2240 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1833. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1366 31. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000125 0.000004451 0.000001536 2 9 0.000002422 0.000003502 0.000001588 3 9 -0.000001708 -0.000001454 -0.000000851 4 8 -0.000000738 -0.000000974 -0.000000479 5 7 0.000003545 -0.000000853 0.000000321 6 7 0.000003589 -0.000002996 -0.000000448 7 7 0.000005854 -0.000002470 0.000000102 8 7 -0.000001140 0.000000928 0.000000076 9 7 -0.000003269 -0.000006309 -0.000002723 10 6 0.000004887 -0.000003360 -0.000000221 11 6 0.000005104 -0.000000690 0.000000810 12 6 0.000002498 0.000000467 0.000000592 13 6 0.000000217 0.000000807 0.000000196 14 6 -0.000000802 0.000002557 0.000000713 15 6 -0.000003010 0.000002811 0.000000428 16 6 -0.000000884 0.000002374 0.000000564 17 6 -0.000000422 0.000002788 0.000000823 18 6 -0.000001012 0.000001173 0.000000446 19 6 -0.000002712 -0.000005123 -0.000002135 20 6 -0.000001499 -0.000000431 -0.000000374 21 6 -0.000000946 -0.000000374 -0.000000385 22 6 -0.000001550 -0.000001851 -0.000000883 23 6 -0.000002468 -0.000003469 -0.000001588 24 6 -0.000002861 -0.000003552 -0.000001862 25 6 -0.000002529 -0.000002032 -0.000001150 26 6 0.000000273 0.000000899 0.000000305 27 6 -0.000000852 -0.000000374 -0.000000146 28 6 -0.000000735 -0.000000199 -0.000000156 29 6 0.000000274 0.000001259 0.000000428 30 6 0.000001283 0.000002508 0.000001204 31 6 0.000001405 0.000002261 0.000001054 32 1 0.000005158 -0.000005183 -0.000000848 33 1 0.000005414 0.000000819 0.000001253 34 1 -0.000000991 -0.000000942 -0.000000495 35 1 -0.000000017 0.000003759 0.000001307 36 1 -0.000000114 0.000003445 0.000001134 37 1 -0.000000152 0.000000793 0.000000240 38 1 -0.000001001 -0.000001874 -0.000000800 39 1 -0.000003632 -0.000004793 -0.000002276 40 1 -0.000002838 -0.000002081 -0.000001230 41 1 -0.000001567 -0.000001516 -0.000000803 42 1 0.000000280 0.000001339 0.000000478 43 1 0.000002194 0.000003637 0.000001617 44 1 0.000003220 0.000001846 0.000001208 45 1 0.000002377 -0.000000010 0.000000432 46 1 -0.000003812 0.000001487 -0.000000165 47 1 -0.000003775 0.000004057 0.000000699 48 1 -0.000003084 0.000002943 0.000000465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006309 RMS 0.000002236 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 0.000000039 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 33 DE= 1.64D-11 DEPred=-3.75D-11 R=-4.36D-01 Trust test=-4.36D-01 RLast= 6.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00197 0.00237 0.00326 0.00353 0.00618 Eigenvalues --- 0.00863 0.01120 0.01359 0.01684 0.01777 Eigenvalues --- 0.01842 0.01886 0.01920 0.02110 0.02122 Eigenvalues --- 0.02183 0.02192 0.02228 0.02238 0.02241 Eigenvalues --- 0.02249 0.02256 0.02266 0.02270 0.02282 Eigenvalues --- 0.02297 0.02309 0.02316 0.02322 0.02536 Eigenvalues --- 0.02648 0.02708 0.02863 0.03858 0.04552 Eigenvalues --- 0.04968 0.05111 0.05360 0.05473 0.05627 Eigenvalues --- 0.05702 0.05914 0.06132 0.06508 0.06885 Eigenvalues --- 0.07424 0.08174 0.08380 0.09626 0.12813 Eigenvalues --- 0.15430 0.15748 0.15897 0.15953 0.15979 Eigenvalues --- 0.15999 0.16000 0.16002 0.16004 0.16006 Eigenvalues --- 0.16042 0.16098 0.16290 0.16790 0.17317 Eigenvalues --- 0.18996 0.19433 0.20413 0.22036 0.22249 Eigenvalues --- 0.22805 0.23081 0.23121 0.23835 0.23920 Eigenvalues --- 0.24366 0.24429 0.24605 0.24993 0.25020 Eigenvalues --- 0.25116 0.25614 0.25724 0.26033 0.26843 Eigenvalues --- 0.29432 0.29881 0.30847 0.31342 0.31898 Eigenvalues --- 0.33294 0.34280 0.34672 0.34940 0.35030 Eigenvalues --- 0.35095 0.35127 0.35335 0.35837 0.35945 Eigenvalues --- 0.35956 0.35994 0.36026 0.36046 0.36170 Eigenvalues --- 0.36366 0.36462 0.36513 0.36799 0.38144 Eigenvalues --- 0.39179 0.40263 0.41393 0.42271 0.42929 Eigenvalues --- 0.43356 0.43950 0.46111 0.46205 0.46713 Eigenvalues --- 0.47217 0.47513 0.47693 0.48019 0.48430 Eigenvalues --- 0.48896 0.49268 0.50071 0.52530 0.52938 Eigenvalues --- 0.53280 0.53702 0.54636 0.56050 0.60206 Eigenvalues --- 0.64191 0.67238 1.28566 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-2.16087889D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96959531D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000861 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 -0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65388 R6 1.83695 0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 -0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 -0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 -0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 -0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 -0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 -0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 -0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 -0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85595 0.00000 0.00000 0.00000 0.00000 1.85595 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12652 -0.00000 0.00000 -0.00000 -0.00000 2.12652 A5 2.23828 0.00000 0.00000 0.00000 0.00000 2.23828 A6 1.78433 0.00000 0.00000 0.00000 0.00000 1.78433 A7 1.78512 0.00000 0.00000 0.00000 0.00000 1.78512 A8 1.95843 0.00000 0.00000 0.00000 0.00000 1.95843 A9 2.01205 -0.00000 0.00000 -0.00000 -0.00000 2.01205 A10 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A11 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A12 1.92748 0.00000 0.00000 0.00000 0.00000 1.92748 A13 2.13866 -0.00000 0.00000 -0.00000 -0.00000 2.13866 A14 2.21698 -0.00000 0.00000 -0.00000 -0.00000 2.21698 A15 1.97194 -0.00000 0.00000 -0.00000 -0.00000 1.97194 A16 1.87898 -0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.88470 0.00000 0.00000 0.00000 0.00000 1.88470 A18 1.93174 0.00000 0.00000 0.00000 0.00000 1.93174 A19 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A20 1.89888 -0.00000 0.00000 0.00000 0.00000 1.89888 A21 1.91452 -0.00000 0.00000 -0.00000 -0.00000 1.91452 A22 1.92787 0.00000 0.00000 -0.00000 -0.00000 1.92787 A23 1.86674 0.00000 0.00000 -0.00000 -0.00000 1.86674 A24 1.90099 0.00000 0.00000 0.00000 0.00000 1.90100 A25 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A26 1.91438 -0.00000 0.00000 -0.00000 -0.00000 1.91438 A27 1.94144 -0.00000 0.00000 -0.00000 -0.00000 1.94144 A28 1.91691 0.00000 0.00000 0.00000 0.00000 1.91691 A29 1.87947 0.00000 0.00000 0.00000 0.00000 1.87947 A30 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A31 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A32 1.89700 -0.00000 0.00000 -0.00000 -0.00000 1.89700 A33 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A34 1.92685 0.00000 0.00000 0.00000 0.00000 1.92685 A35 1.92851 0.00000 0.00000 -0.00000 -0.00000 1.92851 A36 1.89886 -0.00000 0.00000 -0.00000 -0.00000 1.89886 A37 1.89673 -0.00000 0.00000 -0.00000 -0.00000 1.89673 A38 1.89439 -0.00000 0.00000 -0.00000 -0.00000 1.89439 A39 1.98566 -0.00000 0.00000 -0.00000 -0.00000 1.98566 A40 2.14988 -0.00000 0.00000 -0.00000 -0.00000 2.14988 A41 2.14761 0.00000 0.00000 0.00000 0.00000 2.14761 A42 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A43 2.10588 0.00000 0.00000 -0.00000 -0.00000 2.10588 A44 2.24780 -0.00000 0.00000 -0.00000 -0.00000 2.24780 A45 1.98937 -0.00000 0.00000 -0.00000 -0.00000 1.98937 A46 2.08545 0.00000 0.00000 0.00000 0.00000 2.08545 A47 2.20833 0.00000 0.00000 0.00000 0.00000 2.20833 A48 2.11579 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A49 2.09186 -0.00000 0.00000 0.00000 0.00000 2.09186 A50 2.07553 0.00000 0.00000 -0.00000 -0.00000 2.07553 A51 2.10838 0.00000 0.00000 0.00000 0.00000 2.10838 A52 2.09833 -0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07639 -0.00000 0.00000 -0.00000 -0.00000 2.07639 A54 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A55 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A56 2.09266 -0.00000 0.00000 -0.00000 -0.00000 2.09266 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A59 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A60 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A61 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A62 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A63 2.10810 0.00000 0.00000 0.00000 0.00000 2.10810 A64 2.08179 0.00000 0.00000 0.00000 0.00000 2.08179 A65 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A66 2.10319 -0.00000 0.00000 -0.00000 -0.00000 2.10319 A67 2.13501 -0.00000 0.00000 0.00000 0.00000 2.13501 A68 2.04497 0.00000 0.00000 0.00000 0.00000 2.04497 A69 2.08945 -0.00000 0.00000 0.00000 0.00000 2.08945 A70 2.09013 0.00000 0.00000 0.00000 0.00000 2.09013 A71 2.10361 -0.00000 0.00000 -0.00000 -0.00000 2.10361 A72 2.06888 0.00000 0.00000 0.00000 0.00000 2.06888 A73 2.07449 0.00000 0.00000 0.00000 0.00000 2.07449 A74 2.13982 -0.00000 0.00000 -0.00000 -0.00000 2.13982 A75 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 A76 2.09924 0.00000 0.00000 -0.00000 -0.00000 2.09924 A77 2.12099 0.00000 0.00000 0.00000 0.00000 2.12099 A78 2.07770 -0.00000 0.00000 -0.00000 -0.00000 2.07770 A79 2.12204 -0.00000 0.00000 -0.00000 -0.00000 2.12204 A80 2.08344 0.00000 0.00000 0.00000 0.00000 2.08344 A81 2.07417 -0.00000 0.00000 0.00000 0.00000 2.07417 A82 2.05734 -0.00000 0.00000 -0.00000 -0.00000 2.05734 A83 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A84 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D2 3.13328 -0.00000 0.00000 -0.00000 -0.00000 3.13328 D3 0.00539 0.00000 0.00000 0.00000 0.00000 0.00539 D4 -3.11981 0.00000 0.00000 0.00000 0.00000 -3.11981 D5 1.23305 0.00000 0.00000 -0.00000 -0.00000 1.23304 D6 -0.86260 -0.00000 0.00000 -0.00000 -0.00000 -0.86261 D7 -2.94506 0.00000 0.00000 -0.00000 -0.00000 -2.94506 D8 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D9 3.07635 0.00000 0.00000 0.00000 0.00000 3.07635 D10 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00823 D11 -3.13780 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D121 3.12212 0.00000 0.00000 0.00000 0.00000 3.12212 D122 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D123 -0.01631 0.00000 0.00000 0.00000 0.00000 -0.01631 D124 -3.13658 -0.00000 0.00000 -0.00000 -0.00000 -3.13658 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=-2.776777D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901853 8.101446 6.704194 2 9 0 -1.704613 11.027380 3.033258 3 9 0 2.317896 9.179425 -0.077787 4 8 0 1.178722 8.316893 4.486440 5 7 0 1.080419 11.284847 4.982745 6 7 0 2.363011 11.070257 5.339843 7 7 0 2.165402 13.019791 4.214696 8 7 0 -0.479054 7.325836 6.511566 9 7 0 3.573597 4.012808 12.031515 10 6 0 2.969529 12.137782 4.858336 11 6 0 0.983853 12.443664 4.310763 12 6 0 0.046642 10.313042 5.239234 13 6 0 0.063800 9.133618 4.237087 14 6 0 -1.256570 8.316980 4.394172 15 6 0 -1.258409 7.086954 3.485866 16 6 0 -1.425896 7.893481 5.822669 17 6 0 -2.170097 7.374627 8.070919 18 6 0 -0.876438 7.028204 7.795199 19 6 0 2.818883 4.524017 11.315305 20 6 0 0.069646 6.386336 8.713032 21 6 0 -0.206030 6.278525 10.080078 22 6 0 0.689006 5.667093 10.935956 23 6 0 1.889063 5.153235 10.434097 24 6 0 2.177895 5.258857 9.071016 25 6 0 1.273062 5.870009 8.223236 26 6 0 0.190194 9.631057 2.809688 27 6 0 1.219902 9.176773 1.992215 28 6 0 1.314242 9.633873 0.690913 29 6 0 0.417193 10.536738 0.151824 30 6 0 -0.612061 11.000297 0.959357 31 6 0 -0.703511 10.541408 2.257958 32 1 0 4.029084 12.287905 4.982838 33 1 0 0.047279 12.817222 3.931577 34 1 0 1.001544 7.861352 5.326686 35 1 0 -2.084780 8.971409 4.123447 36 1 0 -2.727174 7.231246 8.980357 37 1 0 -1.121399 6.686658 10.484296 38 1 0 0.469693 5.590226 11.990833 39 1 0 3.104938 4.861094 8.684519 40 1 0 1.490078 5.946713 7.168381 41 1 0 1.939305 8.473062 2.378980 42 1 0 0.526693 10.869007 -0.869543 43 1 0 -1.338837 11.711842 0.596632 44 1 0 -0.907914 10.830797 5.206135 45 1 0 0.197145 9.919339 6.241629 46 1 0 -0.406033 6.452285 3.720463 47 1 0 -2.172349 6.512851 3.626478 48 1 0 -1.194055 7.384753 2.440860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844610 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649295 4.215697 4.782661 0.000000 5 N 5.381071 3.409281 5.618997 3.010770 0.000000 6 N 6.196296 4.676295 5.738292 3.116384 1.348558 7 N 7.487643 4.510268 5.761691 4.812966 2.185662 8 N 2.551202 5.225136 7.394477 2.798491 4.521395 9 N 9.328921 12.571092 13.225200 9.010479 10.429940 10 C 7.360185 5.139213 5.791529 4.236094 2.076466 11 C 6.299372 3.296321 5.629769 4.135103 1.343035 12 C 3.966219 2.905770 5.891892 2.415144 1.441834 13 C 3.993381 2.857065 4.868387 1.404375 2.493452 14 C 2.844225 3.065795 5.789563 2.437039 3.823110 15 C 3.753363 3.991354 5.465164 2.907491 5.033196 16 C 1.731700 4.204738 7.105281 2.957841 4.299820 17 C 1.712212 6.239976 9.476328 4.995092 5.949159 18 C 2.538591 6.273385 8.764441 4.102717 5.464265 19 C 8.172341 11.460717 12.317725 7.981819 9.425094 20 C 3.975781 7.546331 9.493918 4.777152 6.239561 21 C 4.689040 8.628734 10.861292 6.112387 7.259547 22 C 6.060375 9.844528 11.674430 6.989816 8.194699 23 C 6.749593 10.109031 11.264716 6.774064 8.244260 24 C 6.283789 9.208922 9.954449 5.600738 7.364168 25 C 4.971591 7.899424 8.997273 4.467638 6.313349 26 C 5.202657 2.364317 3.615052 2.348555 2.872228 27 C 6.352003 3.614043 2.343183 2.638607 3.661516 28 C 7.502223 4.067178 1.343407 4.019804 4.604369 29 C 7.738234 3.611850 2.346847 4.929152 4.933288 30 C 6.830054 2.344242 3.602206 4.779945 4.374141 31 C 5.527670 1.356269 4.054578 3.668433 3.340594 32 H 8.278127 6.185876 6.180674 4.913238 3.114602 33 H 6.214767 2.660759 5.870628 4.673436 2.126148 34 H 4.146285 4.754664 5.716505 0.972072 3.441633 35 H 2.843361 2.357976 6.089105 3.348224 4.013586 36 H 2.443088 7.129113 10.549792 6.052269 6.849113 37 H 4.411440 8.642914 11.384210 6.627405 7.500561 38 H 6.754413 10.701794 12.725950 8.015819 9.050691 39 H 7.106553 9.648399 9.800277 5.768598 7.685467 40 H 4.914000 7.288242 7.977635 3.592701 5.782776 41 H 6.502491 4.497862 2.584180 2.245943 3.927265 42 H 8.762181 4.498407 2.586498 5.968666 5.893115 43 H 7.265005 2.557231 4.498852 5.744074 5.027237 44 H 3.697206 2.322664 6.407239 3.345404 2.051715 45 H 3.622497 3.890769 6.706719 2.571385 2.056594 46 H 4.225104 4.805212 5.411450 2.564163 5.211195 47 H 3.539512 4.577298 6.402695 3.901767 5.932277 48 H 4.648251 3.725632 4.679555 3.268540 5.181230 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844682 6.685049 0.000000 9 N 9.800590 12.008806 7.607231 0.000000 10 C 1.318834 1.356036 6.146602 10.855164 0.000000 11 C 2.201665 1.318032 5.759843 11.721609 2.082381 12 C 2.439070 3.586825 3.289162 9.912994 3.466703 13 C 3.202032 4.418096 2.955675 9.964661 4.225424 14 C 4.645018 5.818809 2.463788 10.009266 5.716108 15 C 5.693734 6.888558 3.133579 10.287213 6.728298 16 C 4.967981 6.462357 1.301272 8.865908 6.185773 17 C 6.454883 8.095362 2.300780 7.744557 7.708702 18 C 5.732450 7.613929 1.376304 6.844107 7.037358 19 C 8.875090 11.091612 6.465484 1.159261 9.984216 20 C 6.211042 8.284320 2.455643 5.378070 7.506473 21 C 7.213217 9.245057 3.729033 4.819456 8.466502 22 C 7.956944 10.070614 4.867342 3.501111 9.165592 23 C 7.822225 10.031950 5.070939 2.586498 9.002245 24 C 6.908566 9.155113 4.228778 3.502167 8.105120 25 C 6.045207 8.245245 2.849414 4.821270 7.313381 26 C 3.632370 4.166415 4.412010 11.316105 4.266770 27 C 4.012305 4.538963 5.170778 11.532300 4.476987 28 C 4.977516 4.960440 6.513290 12.857306 5.135849 29 C 5.566542 5.072349 7.180492 13.915876 5.588293 30 C 5.295715 4.731796 6.659307 13.745450 5.415136 31 C 4.379641 4.266365 5.336990 12.507545 4.775102 32 H 2.094259 2.144530 6.876223 10.879731 1.077355 33 H 3.224549 2.146541 6.090048 12.472434 3.140075 34 H 3.485805 5.403757 1.970504 8.147483 4.730769 35 H 5.066323 5.870415 3.315024 10.915242 6.009328 36 H 7.341753 8.952993 3.340348 7.705039 8.574240 37 H 7.604107 9.498396 4.074768 5.620174 8.837526 38 H 8.823325 10.887708 5.825361 3.481972 9.999610 39 H 7.091615 9.350208 4.862270 3.484481 8.222420 40 H 5.509651 7.694722 2.492161 5.633037 6.771589 41 H 3.961270 4.908536 4.923703 10.758076 4.542988 42 H 6.478352 5.758535 8.249021 14.924087 6.354985 43 H 6.050898 5.203923 7.413684 14.634332 6.074995 44 H 3.282403 3.901272 3.764680 10.637421 4.106548 45 H 2.613199 4.194676 2.693764 8.933662 3.810657 46 H 5.622780 7.070268 2.925522 9.532160 6.709251 47 H 6.653951 7.842344 3.442663 10.483833 7.719860 48 H 5.885555 6.796036 4.133442 11.228588 6.765419 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436325 1.547783 0.000000 14 C 4.696379 2.529181 1.560432 0.000000 15 C 5.865368 3.896806 2.549785 1.529047 0.000000 16 C 5.366276 2.891892 2.504237 1.499542 2.477738 17 C 7.055587 4.643992 4.773113 3.903976 4.683656 18 C 6.702923 4.263238 4.239926 3.656833 4.326627 19 C 10.730878 8.838370 8.884822 8.882452 9.192010 20 C 7.543671 5.242788 5.251826 4.913124 5.438552 21 C 8.527002 6.306739 6.508833 6.130943 6.726417 22 C 9.481668 7.379033 7.568522 7.321346 7.830215 23 C 9.563733 7.550148 7.588015 7.508994 7.869165 24 C 8.700988 6.691008 6.545994 6.559004 6.807644 25 C 7.655327 5.490804 5.291772 5.200811 5.507447 26 C 3.285404 2.527529 1.516868 2.516051 3.004684 27 C 4.012974 3.634663 2.525448 3.555496 3.569364 28 C 4.594280 4.770252 3.793312 4.696532 4.573521 29 C 4.610233 5.105790 4.333937 5.072113 5.081780 30 C 3.982735 4.384467 3.832074 4.406079 4.702687 31 C 3.267994 3.082675 2.547075 3.133268 3.707954 32 H 3.122399 4.452602 5.121440 6.637236 7.566266 33 H 1.077265 2.825045 3.696288 4.708099 5.894018 34 H 4.693613 2.632541 1.919701 2.485207 3.015906 35 H 4.637688 2.754618 2.157689 1.089726 2.154198 36 H 7.921246 5.584580 5.822986 4.937063 5.689246 37 H 8.699868 6.482720 6.813217 6.306015 7.011207 38 H 10.306185 8.250337 8.534691 8.253752 8.806871 39 H 9.006892 7.137710 6.876237 7.026590 7.142775 40 H 7.115660 4.986978 4.558850 4.567108 4.734474 41 H 4.517783 3.892140 2.721474 3.781399 3.656756 42 H 5.433610 6.152779 5.413272 6.115518 6.038220 43 H 4.441309 5.042811 4.676274 5.094425 5.453781 44 H 2.642312 1.086435 2.182589 2.664605 4.135037 45 H 3.274046 1.087406 2.157157 2.844985 4.211326 46 H 6.178743 4.173371 2.770775 2.157402 1.088295 47 H 6.753104 4.686828 3.498804 2.163998 1.088418 48 H 5.816563 4.236166 2.804846 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716248 6.598631 5.684848 0.000000 20 C 3.586409 2.530904 1.466113 4.218810 0.000000 21 C 4.713989 3.015911 2.496426 3.708662 1.398727 22 C 5.964505 4.393014 3.763987 2.446815 2.417087 23 C 6.305805 5.195765 4.257616 1.427237 2.791574 24 C 5.520898 4.937784 3.753299 2.446975 2.417453 25 C 4.140234 3.760640 2.478908 3.709736 1.398107 26 C 3.835227 6.192172 5.724322 10.263400 6.737374 27 C 4.829023 7.189608 6.533422 10.541578 7.367429 28 C 6.072252 8.468135 7.877783 11.884960 8.743564 29 C 6.522444 8.910953 8.509082 12.905202 9.520552 30 C 5.828073 8.133098 7.910509 12.686971 9.048361 31 C 4.498947 6.780110 6.559996 11.430301 7.715593 32 H 7.055004 8.491548 7.722562 10.091714 8.026208 33 H 5.476285 7.188376 7.020937 11.444583 8.013683 34 H 2.477801 4.222206 3.211621 7.092537 3.809389 35 H 2.117408 4.259053 4.326419 9.774868 5.691085 36 H 3.478919 1.076091 2.207046 6.598471 2.933861 37 H 4.824925 2.719826 2.721746 4.570932 2.155494 38 H 6.851605 5.051564 4.634997 2.666802 3.396735 39 H 6.157435 5.875401 4.619373 2.667673 3.397083 40 H 3.755496 4.031177 2.676364 4.581131 2.144025 41 H 4.849689 7.105766 6.273073 9.809511 6.926057 42 H 7.579713 9.970718 9.581142 13.927797 10.589097 43 H 6.472938 8.681440 8.600560 13.558813 9.809220 44 H 3.045693 4.663175 4.600429 9.538681 5.745188 45 H 2.629427 3.927555 3.453233 7.856538 4.313490 46 H 2.745257 4.784256 4.142033 8.473483 5.015612 47 H 2.699368 4.527220 4.395817 9.380081 5.560178 48 H 3.427709 5.714046 5.375588 10.151022 6.475640 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408829 2.782291 2.404398 1.382375 0.000000 26 C 8.015924 9.055278 9.003814 7.891217 6.680164 27 C 8.708999 9.622381 9.375607 8.147222 7.054300 28 C 10.085932 11.003962 10.739468 9.492776 8.420467 29 C 10.820861 11.835744 11.699302 10.512283 9.362616 30 C 10.278500 11.387202 11.411155 10.322160 9.090516 31 C 8.922176 10.050159 10.129319 9.089863 7.830285 32 H 8.945988 9.509516 9.230354 8.339521 7.699691 33 H 8.979020 10.029830 10.218201 9.385214 8.257400 34 H 5.153476 6.031282 5.848696 4.709224 3.525503 35 H 6.801676 8.063664 8.378198 7.512116 6.140201 36 H 2.910882 4.235709 5.266986 5.287556 4.292795 37 H 1.080678 2.126282 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150517 1.080279 2.141602 40 H 3.385980 3.861933 3.384331 2.136880 1.079676 41 H 8.290076 9.091675 8.712559 7.427744 6.432348 42 H 11.895529 12.901785 12.739638 11.533211 10.403157 43 H 10.988173 12.147130 12.256035 11.217112 9.955608 44 H 6.706053 7.876855 8.209103 7.450237 6.202336 45 H 5.305824 6.352970 6.569256 5.800766 4.634807 46 H 6.365132 7.340230 7.213035 6.060476 4.840803 47 H 6.750577 7.895007 8.042842 7.080969 5.780510 48 H 7.781876 8.869213 8.853086 7.736178 6.466606 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380328 32 H 5.149611 5.149220 5.730172 6.281006 6.275871 33 H 3.380933 4.288245 4.716017 4.429897 3.545425 34 H 3.182047 3.591199 4.972927 5.854772 5.615181 35 H 2.708616 3.937670 4.875910 4.948122 4.036923 36 H 7.235142 8.258245 9.529982 9.937622 9.111306 37 H 8.324023 9.154114 10.513267 11.133300 10.468589 38 H 10.034932 10.648873 12.031315 12.830935 12.334201 39 H 8.109372 8.183237 9.480704 10.594517 10.544383 40 H 5.853400 6.107289 7.455445 8.452898 8.277057 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896234 4.194362 5.172798 5.233397 4.260444 45 H 3.444035 4.433391 5.669202 6.124977 5.452127 46 H 3.359999 3.612941 4.718053 5.485950 5.324525 47 H 3.996494 4.612447 5.524006 5.913596 5.448413 48 H 2.664218 3.039705 3.796368 4.215544 3.950408 31 32 33 34 35 31 C 0.000000 32 H 5.733470 0.000000 33 H 2.923015 4.152120 0.000000 34 H 4.416674 5.373882 5.236182 0.000000 35 H 2.802294 7.008354 4.401450 3.493624 0.000000 36 H 7.761639 9.337933 8.024394 5.258297 5.199079 37 H 9.094304 9.389754 9.049185 5.699801 6.827049 38 H 10.982690 10.326673 10.833260 7.060576 8.936079 39 H 9.384612 8.349492 9.759083 4.969995 8.039356 40 H 7.073564 7.171741 7.730619 2.701175 5.585698 41 H 3.358152 5.069544 4.986186 3.153181 4.414157 42 H 3.376682 6.966375 5.203474 6.903964 5.945638 43 H 2.129215 6.955949 3.776910 6.532769 4.528225 44 H 2.969389 5.152375 2.546130 3.532445 2.452458 45 H 4.131318 4.677437 3.708980 2.391546 3.254604 46 H 4.352970 7.437628 6.384551 2.558651 3.053945 47 H 4.501068 8.581884 6.690660 3.844836 2.509812 48 H 3.199774 7.601561 5.768437 3.657293 2.478299 36 37 38 39 40 36 H 0.000000 37 H 2.266478 0.000000 38 H 4.687843 2.450182 0.000000 39 H 6.302275 4.943056 4.290438 0.000000 40 H 4.766393 4.285163 4.942096 2.466782 0.000000 41 H 8.179017 8.846202 10.141904 7.359676 5.433471 42 H 10.992792 12.211384 13.901728 11.576807 9.474455 43 H 9.606772 11.093496 13.060352 11.493207 9.188436 44 H 5.523697 6.714048 8.682944 7.989961 5.784034 45 H 4.824740 5.494452 7.202003 6.325252 4.279287 46 H 5.801807 6.805594 8.361164 6.284955 3.967238 47 H 5.430281 6.940055 8.820094 7.494121 5.126302 48 H 6.718560 8.074000 9.858518 7.989585 5.623343 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653856 6.242869 4.712691 0.000000 45 H 4.477376 7.181869 6.118685 1.767529 0.000000 46 H 3.373978 6.437823 6.188003 4.650857 4.329038 47 H 4.722751 6.817267 6.074884 4.768519 4.904863 48 H 3.317558 5.104876 4.705936 4.427622 4.775501 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390043 0.0703935 0.0657190 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4043133437 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3644681967 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.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= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 545. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3190 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2993 2890. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000132 0.000004180 0.000001411 2 9 0.000002353 0.000003567 0.000001702 3 9 -0.000001782 -0.000001415 -0.000000775 4 8 -0.000000743 -0.000001015 -0.000000410 5 7 0.000003788 -0.000000978 0.000000388 6 7 0.000003656 -0.000002775 -0.000000134 7 7 0.000005834 -0.000002147 0.000000437 8 7 -0.000001272 0.000000864 0.000000068 9 7 -0.000003212 -0.000006324 -0.000002710 10 6 0.000004813 -0.000003841 -0.000000597 11 6 0.000005023 -0.000000643 0.000000517 12 6 0.000002467 0.000000405 0.000000580 13 6 0.000000224 0.000000753 0.000000343 14 6 -0.000000765 0.000002584 0.000000729 15 6 -0.000003021 0.000002749 0.000000427 16 6 -0.000000551 0.000002466 0.000000849 17 6 -0.000000307 0.000003106 0.000001015 18 6 -0.000001003 0.000001054 -0.000000004 19 6 -0.000003073 -0.000004936 -0.000002392 20 6 -0.000001475 -0.000000453 -0.000000475 21 6 -0.000000937 -0.000000418 -0.000000228 22 6 -0.000001231 -0.000001966 -0.000000923 23 6 -0.000002374 -0.000003496 -0.000001601 24 6 -0.000002980 -0.000003569 -0.000001602 25 6 -0.000002352 -0.000002110 -0.000001108 26 6 0.000000331 0.000000809 0.000000394 27 6 -0.000000676 -0.000000399 -0.000000356 28 6 -0.000000818 -0.000000123 -0.000000213 29 6 0.000000346 0.000001188 0.000000504 30 6 0.000001397 0.000002492 0.000001008 31 6 0.000001288 0.000002329 0.000000942 32 1 0.000005135 -0.000005160 -0.000000828 33 1 0.000005376 0.000000838 0.000001217 34 1 -0.000001037 -0.000000887 -0.000000527 35 1 -0.000000036 0.000003807 0.000001287 36 1 -0.000000138 0.000003503 0.000001206 37 1 -0.000000203 0.000000846 0.000000249 38 1 -0.000001013 -0.000001831 -0.000000842 39 1 -0.000003714 -0.000004787 -0.000002283 40 1 -0.000002879 -0.000002106 -0.000001208 41 1 -0.000001578 -0.000001500 -0.000000786 42 1 0.000000266 0.000001330 0.000000537 43 1 0.000002184 0.000003632 0.000001637 44 1 0.000003144 0.000001862 0.000001179 45 1 0.000002368 -0.000000003 0.000000394 46 1 -0.000003827 0.000001504 -0.000000169 47 1 -0.000003772 0.000004064 0.000000706 48 1 -0.000003087 0.000002951 0.000000442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006324 RMS 0.000002237 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 0.000000056 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 34 DE= 6.82D-12 DEPred=-2.78D-12 R=-2.46D+00 Trust test=-2.46D+00 RLast= 2.13D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00218 0.00255 0.00306 0.00353 0.00610 Eigenvalues --- 0.00862 0.01121 0.01358 0.01685 0.01776 Eigenvalues --- 0.01839 0.01880 0.01922 0.02111 0.02122 Eigenvalues --- 0.02183 0.02192 0.02228 0.02237 0.02241 Eigenvalues --- 0.02248 0.02256 0.02266 0.02270 0.02282 Eigenvalues --- 0.02297 0.02309 0.02316 0.02322 0.02538 Eigenvalues --- 0.02642 0.02699 0.02899 0.03854 0.04547 Eigenvalues --- 0.04963 0.05103 0.05361 0.05458 0.05626 Eigenvalues --- 0.05702 0.05911 0.06077 0.06508 0.06843 Eigenvalues --- 0.07414 0.08062 0.08358 0.09622 0.12807 Eigenvalues --- 0.15423 0.15741 0.15898 0.15940 0.15977 Eigenvalues --- 0.15998 0.16000 0.16002 0.16003 0.16006 Eigenvalues --- 0.16042 0.16092 0.16279 0.16780 0.17324 Eigenvalues --- 0.19007 0.19414 0.20530 0.22035 0.22229 Eigenvalues --- 0.22811 0.23048 0.23122 0.23844 0.23921 Eigenvalues --- 0.24412 0.24433 0.24606 0.24993 0.25018 Eigenvalues --- 0.25125 0.25626 0.25720 0.25944 0.26843 Eigenvalues --- 0.29409 0.29866 0.30818 0.31302 0.31937 Eigenvalues --- 0.33307 0.34301 0.34661 0.34940 0.35030 Eigenvalues --- 0.35095 0.35130 0.35331 0.35838 0.35948 Eigenvalues --- 0.35959 0.35993 0.36026 0.36048 0.36174 Eigenvalues --- 0.36367 0.36456 0.36508 0.36835 0.38114 Eigenvalues --- 0.39179 0.40277 0.41331 0.42284 0.42923 Eigenvalues --- 0.43315 0.43964 0.46111 0.46230 0.46712 Eigenvalues --- 0.47212 0.47523 0.47693 0.48020 0.48433 Eigenvalues --- 0.48891 0.49245 0.50084 0.52507 0.52900 Eigenvalues --- 0.53293 0.53700 0.54622 0.55991 0.60213 Eigenvalues --- 0.64117 0.67264 1.28511 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-6.47681213D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.17780354D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004471 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 -0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 -0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 -0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 -0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 -0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 -0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 -0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 -0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 -0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 -0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 -0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 -0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 -0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 -0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 -0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 -0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85595 -0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000270 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.385062D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901838 8.101475 6.704202 2 9 0 -1.704628 11.027361 3.033241 3 9 0 2.317925 9.179442 -0.077771 4 8 0 1.178728 8.316910 4.486451 5 7 0 1.080394 11.284861 4.982751 6 7 0 2.362981 11.070285 5.339874 7 7 0 2.165374 13.019809 4.214708 8 7 0 -0.479053 7.325825 6.511560 9 7 0 3.573588 4.012763 12.031493 10 6 0 2.969498 12.137811 4.858367 11 6 0 0.983829 12.443672 4.310759 12 6 0 0.046621 10.313049 5.239230 13 6 0 0.063798 9.133622 4.237088 14 6 0 -1.256564 8.316971 4.394168 15 6 0 -1.258385 7.086941 3.485869 16 6 0 -1.425892 7.893479 5.822666 17 6 0 -2.170079 7.374662 8.070930 18 6 0 -0.876430 7.028213 7.795199 19 6 0 2.818875 4.523982 11.315287 20 6 0 0.069651 6.386336 8.713029 21 6 0 -0.205990 6.278588 10.080087 22 6 0 0.689042 5.667145 10.935961 23 6 0 1.889060 5.153212 10.434085 24 6 0 2.177858 5.258772 9.070991 25 6 0 1.273029 5.869936 8.223216 26 6 0 0.190196 9.631058 2.809688 27 6 0 1.219916 9.176783 1.992224 28 6 0 1.314260 9.633880 0.690920 29 6 0 0.417204 10.536733 0.151822 30 6 0 -0.612060 11.000283 0.959347 31 6 0 -0.703515 10.541397 2.257949 32 1 0 4.029049 12.287945 4.982886 33 1 0 0.047257 12.817218 3.931554 34 1 0 1.001546 7.861363 5.326694 35 1 0 -2.084780 8.971391 4.123435 36 1 0 -2.727150 7.231298 8.980375 37 1 0 -1.121328 6.686781 10.484315 38 1 0 0.469756 5.590327 11.990847 39 1 0 3.104870 4.860951 8.684482 40 1 0 1.490017 5.946593 7.168352 41 1 0 1.939325 8.473081 2.378996 42 1 0 0.526708 10.869000 -0.869544 43 1 0 -1.338842 11.711818 0.596614 44 1 0 -0.907939 10.830796 5.206120 45 1 0 0.197115 9.919349 6.241629 46 1 0 -0.406007 6.452279 3.720476 47 1 0 -2.172323 6.512831 3.626474 48 1 0 -1.194024 7.384735 2.440861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844593 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649285 4.215697 4.782662 0.000000 5 N 5.381033 3.409288 5.618999 3.010767 0.000000 6 N 6.196253 4.676306 5.738309 3.116386 1.348558 7 N 7.487605 4.510281 5.761690 4.812960 2.185662 8 N 2.551202 5.225142 7.394475 2.798491 4.521404 9 N 9.328919 12.571105 13.225185 9.010476 10.429965 10 C 7.360143 5.139226 5.791541 4.236091 2.076466 11 C 6.299338 3.296330 5.629760 4.135096 1.343035 12 C 3.966184 2.905771 5.891892 2.415143 1.441834 13 C 3.993367 2.857066 4.868387 1.404375 2.493453 14 C 2.844226 3.065795 5.789565 2.437040 3.823111 15 C 3.753384 3.991355 5.465170 2.907492 5.033197 16 C 1.731700 4.204736 7.105282 2.957839 4.299814 17 C 1.712212 6.239965 9.476325 4.995080 5.949124 18 C 2.538591 6.273384 8.764436 4.102710 5.464254 19 C 8.172339 11.460729 12.317712 7.981816 9.425116 20 C 3.975781 7.546335 9.493911 4.777146 6.239561 21 C 4.689042 8.628720 10.861270 6.112362 7.259503 22 C 6.060376 9.844519 11.674407 6.989794 8.194668 23 C 6.749591 10.109041 11.264704 6.774061 8.244276 24 C 6.283786 9.208949 9.954452 5.600757 7.364230 25 C 4.971588 7.899451 8.997279 4.467661 6.313409 26 C 5.202648 2.364317 3.615052 2.348556 2.872232 27 C 6.351999 3.614043 2.343183 2.638607 3.661518 28 C 7.502220 4.067178 1.343407 4.019805 4.604372 29 C 7.738230 3.611850 2.346847 4.929152 4.933294 30 C 6.830046 2.344243 3.602206 4.779945 4.374148 31 C 5.527659 1.356269 4.054578 3.668434 3.340601 32 H 8.278083 6.185890 6.180695 4.913237 3.114602 33 H 6.214739 2.660762 5.870607 4.673426 2.126149 34 H 4.146274 4.754665 5.716504 0.972072 3.441635 35 H 2.843361 2.357976 6.089107 3.348225 4.013588 36 H 2.443089 7.129099 10.549789 6.052255 6.849070 37 H 4.411443 8.642880 11.384177 6.627364 7.500475 38 H 6.754415 10.701775 12.725919 8.015788 9.050635 39 H 7.106550 9.648441 9.800292 5.768634 7.685566 40 H 4.913995 7.288285 7.977659 3.592756 5.782884 41 H 6.502488 4.497863 2.584180 2.245944 3.927264 42 H 8.762178 4.498407 2.586498 5.968667 5.893121 43 H 7.264996 2.557231 4.498852 5.744075 5.027245 44 H 3.697172 2.322661 6.407235 3.345404 2.051715 45 H 3.622451 3.890767 6.706721 2.571386 2.056593 46 H 4.225120 4.805214 5.411461 2.564166 5.211197 47 H 3.539547 4.577296 6.402700 3.901769 5.932278 48 H 4.648271 3.725634 4.679558 3.268537 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844686 6.685056 0.000000 9 N 9.800609 12.008833 7.607229 0.000000 10 C 1.318834 1.356036 6.146606 10.855186 0.000000 11 C 2.201665 1.318032 5.759853 11.721638 2.082381 12 C 2.439070 3.586825 3.289174 9.913018 3.466702 13 C 3.202037 4.418096 2.955679 9.964666 4.225426 14 C 4.645020 5.818811 2.463787 10.009261 5.716109 15 C 5.693739 6.888560 3.133565 10.287187 6.728301 16 C 4.967972 6.462351 1.301272 8.865905 6.185765 17 C 6.454838 8.095325 2.300780 7.744556 7.708658 18 C 5.732430 7.613916 1.376304 6.844106 7.037339 19 C 8.875105 11.091635 6.465482 1.159261 9.984233 20 C 6.211032 8.284317 2.455643 5.378069 7.506464 21 C 7.213154 9.245004 3.729029 4.819456 8.466439 22 C 7.956895 10.070574 4.867339 3.501111 9.165541 23 C 7.822233 10.031966 5.070938 2.586498 9.002255 24 C 6.908632 9.155181 4.228779 3.502166 8.105188 25 C 6.045270 8.245309 2.849416 4.821269 7.313445 26 C 3.632383 4.166419 4.412012 11.316106 4.266780 27 C 4.012320 4.538963 5.170778 11.532294 4.476997 28 C 4.977534 4.960443 6.513289 12.857297 5.135863 29 C 5.566561 5.072357 7.180492 13.915873 5.588311 30 C 5.295733 4.731808 6.659309 13.745454 5.415154 31 C 4.379655 4.266375 5.336993 12.507551 4.775116 32 H 2.094258 2.144530 6.876224 10.879748 1.077355 33 H 3.224549 2.146541 6.090060 12.472467 3.140075 34 H 3.485808 5.403756 1.970503 8.147481 4.730769 35 H 5.066326 5.870420 3.315025 10.915242 6.009332 36 H 7.341697 8.952946 3.340348 7.705037 8.574184 37 H 7.603998 9.498296 4.074761 5.620175 8.837414 38 H 8.823247 10.887638 5.825357 3.481972 9.999526 39 H 7.091730 9.350321 4.862273 3.484479 8.222540 40 H 5.509775 7.694837 2.492166 5.633037 6.771712 41 H 3.961281 4.908531 4.923701 10.758064 4.542992 42 H 6.478371 5.758544 8.249021 14.924082 6.355004 43 H 6.050915 5.203939 7.413687 14.634338 6.075015 44 H 3.282402 3.901272 3.764697 10.637451 4.106548 45 H 2.613196 4.194676 2.693777 8.933692 3.810656 46 H 5.622786 7.070271 2.925502 9.532125 6.709255 47 H 6.653954 7.842347 3.442651 10.483805 7.719863 48 H 5.885561 6.796039 4.133430 11.228559 6.765425 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436322 1.547783 0.000000 14 C 4.696379 2.529180 1.560433 0.000000 15 C 5.865368 3.896806 2.549785 1.529047 0.000000 16 C 5.366272 2.891887 2.504235 1.499542 2.477738 17 C 7.055557 4.643964 4.773101 3.903977 4.683669 18 C 6.702916 4.263232 4.239921 3.656831 4.326623 19 C 10.730904 8.838392 8.884826 8.882448 9.191986 20 C 7.543674 5.242794 5.251825 4.913121 5.438541 21 C 8.526962 6.306710 6.508813 6.130937 6.726417 22 C 9.481641 7.379016 7.568506 7.321340 7.830209 23 C 9.563753 7.550167 7.588018 7.508990 7.869144 24 C 8.701052 6.691060 6.546017 6.559003 6.807611 25 C 7.655388 5.490857 5.291796 5.200811 5.507415 26 C 3.285402 2.527529 1.516868 2.516052 3.004686 27 C 4.012967 3.634663 2.525448 3.555498 3.569369 28 C 4.594273 4.770252 3.793312 4.696534 4.573526 29 C 4.610231 5.105790 4.333937 5.072114 5.081784 30 C 3.982737 4.384467 3.832074 4.406080 4.702690 31 C 3.267997 3.082675 2.547075 3.133268 3.707956 32 H 3.122398 4.452602 5.121443 6.637238 7.566272 33 H 1.077265 2.825045 3.696282 4.708098 5.894015 34 H 4.693612 2.632546 1.919702 2.485205 3.015900 35 H 4.637692 2.754617 2.157689 1.089726 2.154199 36 H 7.921207 5.584546 5.822972 4.937064 5.689262 37 H 8.699786 6.482657 6.813179 6.306005 7.011217 38 H 10.306132 8.250302 8.534666 8.253745 8.806871 39 H 9.006993 7.137789 6.876275 7.026591 7.142732 40 H 7.115764 4.987068 4.558899 4.567111 4.734426 41 H 4.517772 3.892139 2.721474 3.781401 3.656761 42 H 5.433608 6.152779 5.413272 6.115519 6.038224 43 H 4.441315 5.042811 4.676275 5.094425 5.453784 44 H 2.642314 1.086435 2.182589 2.664606 4.135037 45 H 3.274047 1.087406 2.157157 2.844980 4.211322 46 H 6.178743 4.173372 2.770778 2.157402 1.088295 47 H 6.753104 4.686827 3.498805 2.163998 1.088418 48 H 5.816562 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598629 5.684847 0.000000 20 C 3.586408 2.530903 1.466113 4.218809 0.000000 21 C 4.713986 3.015914 2.496426 3.708662 1.398727 22 C 5.964502 4.393016 3.763986 2.446815 2.417087 23 C 6.305803 5.195763 4.257615 1.427237 2.791573 24 C 5.520898 4.937781 3.753298 2.446975 2.417452 25 C 4.140234 3.760637 2.478907 3.709735 1.398107 26 C 3.835226 6.192163 5.724318 10.263401 6.737372 27 C 4.829023 7.189602 6.533418 10.541573 7.367423 28 C 6.072252 8.468130 7.877779 11.884953 8.743559 29 C 6.522444 8.910948 8.509078 12.905199 9.520549 30 C 5.828073 8.133090 7.910506 12.686974 9.048360 31 C 4.498946 6.780101 6.559993 11.430306 7.715593 32 H 7.054994 8.491499 7.722539 10.091727 8.026194 33 H 5.476284 7.188354 7.020935 11.444613 8.013692 34 H 2.477797 4.222193 3.211612 7.092535 3.809383 35 H 2.117408 4.259054 4.326419 9.774868 5.691086 36 H 3.478919 1.076091 2.207045 6.598468 2.933860 37 H 4.824919 2.719833 2.721745 4.570932 2.155494 38 H 6.851602 5.051568 4.634997 2.666802 3.396735 39 H 6.157436 5.875397 4.619373 2.667672 3.397083 40 H 3.755497 4.031170 2.676362 4.581131 2.144024 41 H 4.849689 7.105760 6.273067 9.809501 6.926049 42 H 7.579714 9.970714 9.581139 13.927793 10.589093 43 H 6.472937 8.681432 8.600558 13.558819 9.809220 44 H 3.045692 4.663153 4.600431 9.538710 5.745200 45 H 2.629417 3.927516 3.453223 7.856566 4.313496 46 H 2.745255 4.784264 4.142024 8.473450 5.015593 47 H 2.699372 4.527244 4.395819 9.380055 5.560170 48 H 3.427709 5.714058 5.375584 10.150995 6.475628 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015904 9.055261 9.003814 7.891236 6.680184 27 C 8.708977 9.622361 9.375601 8.147234 7.054313 28 C 10.085911 11.003942 10.739462 9.492785 8.420479 29 C 10.820842 11.835727 11.699299 10.512295 9.362630 30 C 10.278482 11.387188 11.411157 10.322179 9.090535 31 C 8.922159 10.050146 10.129323 9.089884 7.830306 32 H 8.945915 9.509455 9.230359 8.339592 7.699755 33 H 8.978991 10.029813 10.218226 9.385275 8.257458 34 H 5.153452 6.031263 5.848693 4.709242 3.525526 35 H 6.801673 8.063662 8.378198 7.512120 6.140205 36 H 2.910889 4.235712 5.266983 5.287549 4.292788 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290053 9.091652 8.712549 7.427751 6.432358 42 H 11.895510 12.901767 12.739634 11.533222 10.403170 43 H 10.988157 12.147118 12.256039 11.217132 9.955628 44 H 6.706034 7.876847 8.209128 7.450291 6.202389 45 H 5.305789 6.352951 6.569279 5.800829 4.634871 46 H 6.365125 7.340217 7.213005 6.060431 4.840759 47 H 6.750589 7.895010 8.042821 7.080926 5.780467 48 H 7.781873 8.869203 8.853063 7.736144 6.466575 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385750 1.380329 32 H 5.149624 5.149235 5.730193 6.281031 6.275894 33 H 3.380922 4.288228 4.715998 4.429880 3.545415 34 H 3.182047 3.591198 4.972927 5.854772 5.615181 35 H 2.708617 3.937672 4.875912 4.948123 4.036924 36 H 7.235132 8.258238 9.529977 9.937616 9.111297 37 H 8.323987 9.154078 10.513233 11.133266 10.468556 38 H 10.034906 10.648844 12.031286 12.830908 12.334178 39 H 8.109405 8.183263 9.480726 10.594543 10.544415 40 H 5.853440 6.107322 7.455474 8.452929 8.277092 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396152 2.140283 1.079621 2.158442 43 H 3.400768 3.862819 3.371302 2.159251 1.079847 44 H 2.896231 4.194359 5.172794 5.233392 4.260440 45 H 3.444035 4.433393 5.669204 6.124977 5.452127 46 H 3.360005 3.612950 4.718063 5.485958 5.324532 47 H 3.996495 4.612450 5.524010 5.913598 5.448413 48 H 2.664219 3.039706 3.796371 4.215548 3.950411 31 32 33 34 35 31 C 0.000000 32 H 5.733487 0.000000 33 H 2.923007 4.152120 0.000000 34 H 4.416674 5.373882 5.236180 0.000000 35 H 2.802294 7.008359 4.401452 3.493623 0.000000 36 H 7.761628 9.337871 8.024365 5.258283 5.199080 37 H 9.094270 9.389629 9.049118 5.699763 6.827041 38 H 10.982667 10.326576 10.833221 7.060548 8.936075 39 H 9.384647 8.349620 9.759176 4.970029 8.039362 40 H 7.073604 7.171868 7.730712 2.701232 5.585705 41 H 3.358152 5.069554 4.986169 3.153181 4.414158 42 H 3.376682 6.966401 5.203457 6.903964 5.945639 43 H 2.129215 6.955973 3.776904 6.532769 4.528225 44 H 2.969386 5.152375 2.546132 3.532450 2.452458 45 H 4.131318 4.677435 3.708982 2.391553 3.254599 46 H 4.352975 7.437634 6.384548 2.558644 3.053945 47 H 4.501067 8.581888 6.690658 3.844831 2.509811 48 H 3.199777 7.601569 5.768432 3.657284 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266495 0.000000 38 H 4.687851 2.450184 0.000000 39 H 6.302266 4.943056 4.290438 0.000000 40 H 4.766382 4.285162 4.942096 2.466784 0.000000 41 H 8.179011 8.846166 10.141873 7.359697 5.433503 42 H 10.992787 12.211351 13.901701 11.576830 9.474483 43 H 9.606763 11.093464 13.060330 11.493240 9.188471 44 H 5.523669 6.713996 8.682919 7.990037 5.784115 45 H 4.824694 5.494377 7.201963 6.325343 4.279393 46 H 5.801819 6.805600 8.361157 6.284898 3.967174 47 H 5.430311 6.940089 8.820110 7.494060 5.126232 48 H 6.718575 8.074006 9.858514 7.989542 5.623299 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653854 6.242865 4.712687 0.000000 45 H 4.477379 7.181870 6.118685 1.767529 0.000000 46 H 3.373988 6.437832 6.188009 4.650859 4.329035 47 H 4.722756 6.817269 6.074883 4.768518 4.904859 48 H 3.317559 5.104880 4.705939 4.427622 4.775497 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390043 0.0703934 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4044911791 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3646460319 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000016 0.000017 -0.000021 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1906. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3089 784. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1906. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3010 1522. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000130 0.000004468 0.000001648 2 9 0.000002509 0.000003489 0.000001511 3 9 -0.000001711 -0.000001453 -0.000000854 4 8 -0.000000708 -0.000000926 -0.000000519 5 7 0.000003729 -0.000000955 0.000000297 6 7 0.000003398 -0.000002949 -0.000000522 7 7 0.000005938 -0.000002446 0.000000056 8 7 -0.000001057 0.000000918 0.000000071 9 7 -0.000003272 -0.000006315 -0.000002696 10 6 0.000004894 -0.000003344 -0.000000176 11 6 0.000005026 -0.000000783 0.000000906 12 6 0.000002523 0.000000586 0.000000582 13 6 0.000000182 0.000000658 0.000000202 14 6 -0.000000799 0.000002553 0.000000632 15 6 -0.000003018 0.000002848 0.000000416 16 6 -0.000000870 0.000002298 0.000000619 17 6 -0.000000540 0.000002724 0.000000814 18 6 -0.000001029 0.000001299 0.000000412 19 6 -0.000002838 -0.000005005 -0.000002315 20 6 -0.000001458 -0.000000486 -0.000000268 21 6 -0.000000997 -0.000000367 -0.000000398 22 6 -0.000001578 -0.000001859 -0.000000953 23 6 -0.000002284 -0.000003589 -0.000001488 24 6 -0.000002828 -0.000003558 -0.000001744 25 6 -0.000002562 -0.000001978 -0.000001190 26 6 0.000000309 0.000000928 0.000000311 27 6 -0.000000799 -0.000000408 -0.000000145 28 6 -0.000000653 -0.000000278 -0.000000124 29 6 0.000000259 0.000001298 0.000000386 30 6 0.000001257 0.000002529 0.000001226 31 6 0.000001217 0.000002363 0.000001132 32 1 0.000005180 -0.000005169 -0.000000857 33 1 0.000005391 0.000000820 0.000001246 34 1 -0.000001018 -0.000000983 -0.000000446 35 1 -0.000000016 0.000003793 0.000001297 36 1 -0.000000111 0.000003475 0.000001093 37 1 -0.000000128 0.000000733 0.000000225 38 1 -0.000001028 -0.000001877 -0.000000779 39 1 -0.000003635 -0.000004773 -0.000002299 40 1 -0.000002822 -0.000002063 -0.000001244 41 1 -0.000001582 -0.000001511 -0.000000818 42 1 0.000000278 0.000001349 0.000000451 43 1 0.000002206 0.000003628 0.000001618 44 1 0.000003171 0.000001828 0.000001210 45 1 0.000002403 -0.000000018 0.000000456 46 1 -0.000003782 0.000001493 -0.000000152 47 1 -0.000003773 0.000004057 0.000000719 48 1 -0.000003101 0.000002958 0.000000447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006315 RMS 0.000002236 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 0.000000064 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 DE= 2.32D-11 DEPred=-2.39D-11 R=-9.72D-01 Trust test=-9.72D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00180 0.00242 0.00328 0.00354 0.00621 Eigenvalues --- 0.00865 0.01123 0.01363 0.01685 0.01777 Eigenvalues --- 0.01840 0.01886 0.01924 0.02110 0.02122 Eigenvalues --- 0.02183 0.02192 0.02228 0.02239 0.02241 Eigenvalues --- 0.02248 0.02256 0.02266 0.02271 0.02282 Eigenvalues --- 0.02297 0.02309 0.02316 0.02322 0.02535 Eigenvalues --- 0.02664 0.02700 0.02897 0.03862 0.04558 Eigenvalues --- 0.04964 0.05115 0.05361 0.05466 0.05627 Eigenvalues --- 0.05703 0.05903 0.06131 0.06510 0.06893 Eigenvalues --- 0.07423 0.08196 0.08389 0.09623 0.12810 Eigenvalues --- 0.15445 0.15749 0.15897 0.15938 0.15977 Eigenvalues --- 0.15999 0.16000 0.16002 0.16004 0.16006 Eigenvalues --- 0.16043 0.16098 0.16280 0.16784 0.17324 Eigenvalues --- 0.19011 0.19406 0.20449 0.22039 0.22233 Eigenvalues --- 0.22814 0.23063 0.23105 0.23842 0.23924 Eigenvalues --- 0.24369 0.24447 0.24603 0.24993 0.25015 Eigenvalues --- 0.25129 0.25621 0.25731 0.26027 0.26848 Eigenvalues --- 0.29447 0.29891 0.30837 0.31368 0.31986 Eigenvalues --- 0.33296 0.34247 0.34678 0.34942 0.35028 Eigenvalues --- 0.35097 0.35132 0.35332 0.35838 0.35946 Eigenvalues --- 0.35956 0.35993 0.36024 0.36052 0.36173 Eigenvalues --- 0.36368 0.36465 0.36504 0.36802 0.38115 Eigenvalues --- 0.39205 0.40283 0.41344 0.42288 0.42933 Eigenvalues --- 0.43361 0.43964 0.46117 0.46209 0.46721 Eigenvalues --- 0.47220 0.47525 0.47693 0.48038 0.48439 Eigenvalues --- 0.48893 0.49251 0.50089 0.52465 0.52862 Eigenvalues --- 0.53310 0.53694 0.54676 0.55995 0.60206 Eigenvalues --- 0.64058 0.67274 1.28527 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-8.84439513D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47169 0.52831 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002438 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 -0.00000 -0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 -0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65388 R6 1.83695 0.00000 -0.00000 0.00000 -0.00000 1.83695 R7 2.54841 -0.00000 -0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 -0.00000 -0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 -0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 0.00000 0.00000 2.49072 R13 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-3.13377 -0.00000 -0.00000 -0.00000 -0.00000 -3.13377 D99 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D100 0.00534 -0.00000 0.00000 -0.00000 -0.00000 0.00534 D101 3.13375 -0.00000 -0.00000 0.00000 -0.00000 3.13375 D102 -0.01043 -0.00000 -0.00000 0.00000 -0.00000 -0.01043 D103 -0.00195 -0.00000 0.00000 0.00000 0.00000 -0.00195 D104 3.13706 0.00000 0.00000 0.00000 0.00000 3.13706 D105 0.02911 0.00000 -0.00000 0.00000 -0.00000 0.02911 D106 -3.13400 0.00000 0.00000 -0.00000 0.00000 -3.13400 D107 -3.11849 -0.00000 -0.00000 0.00000 -0.00000 -3.11849 D108 0.00158 -0.00000 -0.00000 -0.00000 -0.00000 0.00158 D109 -3.14144 0.00000 0.00000 -0.00000 0.00000 -3.14144 D110 -0.00111 0.00000 -0.00000 -0.00000 -0.00000 -0.00111 D111 0.00276 -0.00000 -0.00000 0.00000 -0.00000 0.00276 D112 -3.14010 -0.00000 -0.00000 0.00000 -0.00000 -3.14010 D113 -3.13831 -0.00000 -0.00000 -0.00000 -0.00000 -3.13831 D114 -0.00169 -0.00000 -0.00000 0.00000 -0.00000 -0.00169 D115 0.00455 -0.00000 -0.00000 -0.00000 -0.00000 0.00455 D116 3.14117 0.00000 0.00000 -0.00000 0.00000 3.14117 D117 -0.00481 -0.00000 -0.00000 0.00000 0.00000 -0.00481 D118 3.13355 0.00000 0.00000 0.00000 0.00000 3.13356 D119 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D120 -0.00300 -0.00000 0.00000 -0.00000 0.00000 -0.00300 D121 3.12212 0.00000 0.00000 -0.00000 0.00000 3.12212 D122 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D123 -0.01631 0.00000 0.00000 -0.00000 0.00000 -0.01631 D124 -3.13658 -0.00000 -0.00000 0.00000 -0.00000 -3.13658 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 0.000024 0.000004 NO Predicted change in Energy=-2.451581D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901846 8.101462 6.704199 2 9 0 -1.704620 11.027371 3.033249 3 9 0 2.317910 9.179432 -0.077779 4 8 0 1.178725 8.316901 4.486446 5 7 0 1.080407 11.284854 4.982748 6 7 0 2.362996 11.070271 5.339859 7 7 0 2.165390 13.019799 4.214701 8 7 0 -0.479054 7.325831 6.511563 9 7 0 3.573594 4.012786 12.031502 10 6 0 2.969515 12.137795 4.858351 11 6 0 0.983842 12.443668 4.310760 12 6 0 0.046631 10.313046 5.239232 13 6 0 0.063798 9.133621 4.237088 14 6 0 -1.256567 8.316976 4.394170 15 6 0 -1.258397 7.086948 3.485868 16 6 0 -1.425894 7.893481 5.822668 17 6 0 -2.170088 7.374646 8.070925 18 6 0 -0.876435 7.028209 7.795199 19 6 0 2.818880 4.523999 11.315295 20 6 0 0.069648 6.386336 8.713030 21 6 0 -0.206012 6.278552 10.080082 22 6 0 0.689022 5.667114 10.935957 23 6 0 1.889062 5.153224 10.434091 24 6 0 2.177879 5.258819 9.071003 25 6 0 1.273047 5.869977 8.223227 26 6 0 0.190195 9.631057 2.809688 27 6 0 1.219908 9.176777 1.992220 28 6 0 1.314251 9.633875 0.690917 29 6 0 0.417199 10.536735 0.151823 30 6 0 -0.612060 11.000289 0.959351 31 6 0 -0.703513 10.541403 2.257953 32 1 0 4.029067 12.287924 4.982863 33 1 0 0.047269 12.817220 3.931564 34 1 0 1.001544 7.861357 5.326690 35 1 0 -2.084781 8.971401 4.123441 36 1 0 -2.727162 7.231274 8.980367 37 1 0 -1.121367 6.686711 10.484305 38 1 0 0.469721 5.590268 11.990838 39 1 0 3.104908 4.861031 8.684501 40 1 0 1.490051 5.946661 7.168367 41 1 0 1.939314 8.473071 2.378989 42 1 0 0.526700 10.869002 -0.869544 43 1 0 -1.338839 11.711830 0.596622 44 1 0 -0.907926 10.830797 5.206127 45 1 0 0.197130 9.919345 6.241629 46 1 0 -0.406021 6.452282 3.720471 47 1 0 -2.172337 6.512842 3.626476 48 1 0 -1.194039 7.384744 2.440861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844602 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649290 4.215697 4.782661 0.000000 5 N 5.381051 3.409284 5.618998 3.010768 0.000000 6 N 6.196273 4.676301 5.738302 3.116385 1.348558 7 N 7.487624 4.510274 5.761690 4.812962 2.185662 8 N 2.551202 5.225139 7.394476 2.798491 4.521400 9 N 9.328920 12.571098 13.225190 9.010477 10.429951 10 C 7.360164 5.139220 5.791535 4.236092 2.076466 11 C 6.299354 3.296325 5.629764 4.135099 1.343035 12 C 3.966201 2.905770 5.891892 2.415143 1.441834 13 C 3.993374 2.857066 4.868387 1.404375 2.493452 14 C 2.844226 3.065795 5.789564 2.437040 3.823110 15 C 3.753374 3.991355 5.465167 2.907491 5.033197 16 C 1.731700 4.204737 7.105281 2.957840 4.299817 17 C 1.712212 6.239971 9.476326 4.995086 5.949141 18 C 2.538591 6.273385 8.764438 4.102713 5.464260 19 C 8.172340 11.460723 12.317717 7.981816 9.425104 20 C 3.975781 7.546334 9.493914 4.777149 6.239561 21 C 4.689041 8.628729 10.861281 6.112375 7.259528 22 C 6.060376 9.844525 11.674418 6.989806 8.194686 23 C 6.749592 10.109036 11.264709 6.774062 8.244268 24 C 6.283787 9.208934 9.954448 5.600745 7.364196 25 C 4.971589 7.899436 8.997274 4.467647 6.313375 26 C 5.202652 2.364317 3.615052 2.348555 2.872231 27 C 6.352001 3.614043 2.343183 2.638607 3.661517 28 C 7.502222 4.067178 1.343407 4.019805 4.604371 29 C 7.738233 3.611850 2.346847 4.929152 4.933291 30 C 6.830051 2.344243 3.602206 4.779945 4.374145 31 C 5.527665 1.356269 4.054578 3.668433 3.340598 32 H 8.278104 6.185884 6.180685 4.913238 3.114602 33 H 6.214753 2.660760 5.870616 4.673430 2.126149 34 H 4.146279 4.754665 5.716504 0.972072 3.441634 35 H 2.843361 2.357976 6.089106 3.348225 4.013588 36 H 2.443088 7.129106 10.549790 6.052261 6.849091 37 H 4.411442 8.642901 11.384195 6.627387 7.500523 38 H 6.754414 10.701787 12.725935 8.015805 9.050667 39 H 7.106552 9.648418 9.800281 5.768613 7.685511 40 H 4.913998 7.288261 7.977644 3.592724 5.782823 41 H 6.502489 4.497862 2.584180 2.245943 3.927265 42 H 8.762180 4.498407 2.586498 5.968666 5.893118 43 H 7.265001 2.557231 4.498852 5.744074 5.027242 44 H 3.697189 2.322663 6.407237 3.345404 2.051715 45 H 3.622473 3.890768 6.706720 2.571385 2.056593 46 H 4.225112 4.805214 5.411456 2.564165 5.211196 47 H 3.539530 4.577297 6.402697 3.901768 5.932277 48 H 4.648262 3.725634 4.679555 3.268538 5.181230 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844684 6.685053 0.000000 9 N 9.800598 12.008818 7.607230 0.000000 10 C 1.318834 1.356036 6.146603 10.855173 0.000000 11 C 2.201665 1.318032 5.759848 11.721623 2.082381 12 C 2.439070 3.586825 3.289168 9.913006 3.466703 13 C 3.202035 4.418096 2.955678 9.964663 4.225425 14 C 4.645019 5.818810 2.463788 10.009263 5.716108 15 C 5.693736 6.888559 3.133572 10.287199 6.728299 16 C 4.967976 6.462354 1.301272 8.865906 6.185769 17 C 6.454860 8.095343 2.300780 7.744557 7.708679 18 C 5.732440 7.613922 1.376304 6.844106 7.037348 19 C 8.875096 11.091623 6.465482 1.159261 9.984222 20 C 6.211036 8.284319 2.455643 5.378069 7.506468 21 C 7.213188 9.245034 3.729031 4.819456 8.466474 22 C 7.956922 10.070597 4.867341 3.501111 9.165569 23 C 7.822228 10.031958 5.070938 2.586498 9.002249 24 C 6.908594 9.155143 4.228778 3.502167 8.105149 25 C 6.045234 8.245273 2.849414 4.821269 7.313408 26 C 3.632377 4.166417 4.412011 11.316104 4.266776 27 C 4.012313 4.538962 5.170778 11.532295 4.476992 28 C 4.977526 4.960441 6.513289 12.857300 5.135857 29 C 5.566553 5.072353 7.180492 13.915873 5.588302 30 C 5.295725 4.731802 6.659309 13.745451 5.415145 31 C 4.379649 4.266370 5.336992 12.507547 4.775109 32 H 2.094259 2.144530 6.876223 10.879737 1.077355 33 H 3.224549 2.146541 6.090055 12.472451 3.140075 34 H 3.485807 5.403756 1.970503 8.147481 4.730769 35 H 5.066325 5.870418 3.315025 10.915242 6.009330 36 H 7.341723 8.952969 3.340348 7.705039 8.574211 37 H 7.604058 9.498353 4.074766 5.620174 8.837476 38 H 8.823289 10.887678 5.825359 3.481972 9.999572 39 H 7.091665 9.350257 4.862271 3.484480 8.222473 40 H 5.509705 7.694772 2.492162 5.633037 6.771642 41 H 3.961276 4.908533 4.923701 10.758068 4.542990 42 H 6.478362 5.758540 8.249021 14.924083 6.354995 43 H 6.050907 5.203931 7.413686 14.634335 6.075006 44 H 3.282402 3.901272 3.764689 10.637436 4.106548 45 H 2.613197 4.194676 2.693771 8.933676 3.810656 46 H 5.622784 7.070269 2.925511 9.532141 6.709253 47 H 6.653953 7.842345 3.442657 10.483819 7.719861 48 H 5.885558 6.796037 4.133435 11.228572 6.765422 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436323 1.547783 0.000000 14 C 4.696379 2.529180 1.560433 0.000000 15 C 5.865367 3.896806 2.549785 1.529047 0.000000 16 C 5.366274 2.891890 2.504236 1.499542 2.477738 17 C 7.055572 4.643978 4.773107 3.903976 4.683663 18 C 6.702920 4.263235 4.239924 3.656832 4.326624 19 C 10.730891 8.838380 8.884824 8.882449 9.191997 20 C 7.543673 5.242791 5.251825 4.913122 5.438546 21 C 8.526986 6.306727 6.508825 6.130941 6.726416 22 C 9.481658 7.379026 7.568515 7.321343 7.830210 23 C 9.563743 7.550157 7.588016 7.508991 7.869154 24 C 8.701017 6.691032 6.546004 6.559003 6.807627 25 C 7.655354 5.490828 5.291782 5.200810 5.507431 26 C 3.285402 2.527529 1.516868 2.516051 3.004685 27 C 4.012970 3.634663 2.525448 3.555497 3.569366 28 C 4.594276 4.770252 3.793312 4.696533 4.573523 29 C 4.610232 5.105790 4.333937 5.072113 5.081782 30 C 3.982736 4.384467 3.832074 4.406080 4.702689 31 C 3.267995 3.082675 2.547075 3.133268 3.707955 32 H 3.122399 4.452602 5.121442 6.637237 7.566269 33 H 1.077265 2.825045 3.696285 4.708098 5.894016 34 H 4.693612 2.632544 1.919701 2.485206 3.015902 35 H 4.637690 2.754618 2.157689 1.089726 2.154199 36 H 7.921226 5.584563 5.822979 4.937064 5.689254 37 H 8.699834 6.482694 6.813200 6.306011 7.011211 38 H 10.306164 8.250323 8.534680 8.253749 8.806870 39 H 9.006937 7.137745 6.876253 7.026590 7.142753 40 H 7.115705 4.987018 4.558871 4.567108 4.734450 41 H 4.517777 3.892140 2.721474 3.781399 3.656758 42 H 5.433608 6.152779 5.413272 6.115519 6.038222 43 H 4.441312 5.042811 4.676275 5.094425 5.453783 44 H 2.642314 1.086435 2.182589 2.664605 4.135037 45 H 3.274046 1.087406 2.157157 2.844982 4.211324 46 H 6.178743 4.173372 2.770777 2.157402 1.088295 47 H 6.753103 4.686828 3.498804 2.163998 1.088418 48 H 5.816562 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598630 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713988 3.015913 2.496426 3.708662 1.398727 22 C 5.964504 4.393016 3.763987 2.446815 2.417087 23 C 6.305804 5.195764 4.257615 1.427237 2.791573 24 C 5.520897 4.937783 3.753298 2.446975 2.417453 25 C 4.140234 3.760639 2.478907 3.709736 1.398107 26 C 3.835227 6.192168 5.724320 10.263399 6.737373 27 C 4.829023 7.189605 6.533420 10.541574 7.367426 28 C 6.072252 8.468132 7.877781 11.884955 8.743561 29 C 6.522444 8.910951 8.509080 12.905199 9.520550 30 C 5.828073 8.133094 7.910508 12.686971 9.048361 31 C 4.498947 6.780106 6.559994 11.430303 7.715593 32 H 7.054999 8.491523 7.722550 10.091718 8.026200 33 H 5.476285 7.188365 7.020937 11.444598 8.013688 34 H 2.477798 4.222199 3.211616 7.092535 3.809386 35 H 2.117408 4.259053 4.326419 9.774867 5.691086 36 H 3.478919 1.076091 2.207046 6.598470 2.933860 37 H 4.824923 2.719829 2.721746 4.570931 2.155494 38 H 6.851603 5.051566 4.634997 2.666802 3.396735 39 H 6.157435 5.875399 4.619373 2.667673 3.397083 40 H 3.755496 4.031174 2.676363 4.581131 2.144025 41 H 4.849689 7.105763 6.273070 9.809504 6.926052 42 H 7.579714 9.970716 9.581140 13.927794 10.589095 43 H 6.472938 8.681436 8.600560 13.558815 9.809220 44 H 3.045692 4.663164 4.600431 9.538695 5.745194 45 H 2.629422 3.927535 3.453228 7.856552 4.313493 46 H 2.745256 4.784259 4.142027 8.473464 5.015601 47 H 2.699370 4.527233 4.395818 9.380068 5.560174 48 H 3.427709 5.714052 5.375586 10.151007 6.475633 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782291 2.404397 1.382375 0.000000 26 C 8.015915 9.055270 9.003813 7.891225 6.680172 27 C 8.708989 9.622371 9.375603 8.147226 7.054304 28 C 10.085922 11.003952 10.739464 9.492778 8.420471 29 C 10.820852 11.835736 11.699299 10.512287 9.362621 30 C 10.278493 11.387196 11.411156 10.322168 9.090524 31 C 8.922170 10.050154 10.129321 9.089872 7.830294 32 H 8.945954 9.509488 9.230355 8.339551 7.699718 33 H 8.979009 10.029825 10.218214 9.385242 8.257427 34 H 5.153465 6.031273 5.848694 4.709231 3.525512 35 H 6.801675 8.063664 8.378198 7.512117 6.140202 36 H 2.910885 4.235711 5.266985 5.287554 4.292792 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136880 1.079676 41 H 8.290065 9.091663 8.712553 7.427745 6.432350 42 H 11.895521 12.901777 12.739635 11.533214 10.403162 43 H 10.988167 12.147125 12.256037 11.217120 9.955616 44 H 6.706047 7.876853 8.209116 7.450262 6.202361 45 H 5.305810 6.352963 6.569268 5.800795 4.634836 46 H 6.365126 7.340221 7.213019 6.060452 4.840780 47 H 6.750582 7.895008 8.042831 7.080948 5.780490 48 H 7.781873 8.869207 8.853073 7.736160 6.466590 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385750 1.380328 32 H 5.149618 5.149228 5.730184 6.281019 6.275883 33 H 3.380926 4.288235 4.716007 4.429887 3.545419 34 H 3.182047 3.591198 4.972927 5.854772 5.615181 35 H 2.708617 3.937671 4.875911 4.948123 4.036924 36 H 7.235137 8.258242 9.529979 9.937619 9.111302 37 H 8.324008 9.154098 10.513252 11.133286 10.468576 38 H 10.034920 10.648859 12.031302 12.830923 12.334192 39 H 8.109385 8.183246 9.480711 10.594527 10.544396 40 H 5.853417 6.107302 7.455456 8.452910 8.277071 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896233 4.194361 5.172796 5.233395 4.260442 45 H 3.444035 4.433392 5.669203 6.124977 5.452127 46 H 3.360002 3.612946 4.718059 5.485955 5.324529 47 H 3.996494 4.612448 5.524007 5.913597 5.448413 48 H 2.664218 3.039705 3.796369 4.215546 3.950410 31 32 33 34 35 31 C 0.000000 32 H 5.733479 0.000000 33 H 2.923010 4.152120 0.000000 34 H 4.416674 5.373882 5.236181 0.000000 35 H 2.802294 7.008357 4.401452 3.493623 0.000000 36 H 7.761634 9.337900 8.024380 5.258290 5.199079 37 H 9.094290 9.389698 9.049158 5.699784 6.827046 38 H 10.982680 10.326629 10.833245 7.060563 8.936078 39 H 9.384626 8.349547 9.759124 4.970009 8.039358 40 H 7.073581 7.171796 7.730660 2.701199 5.585700 41 H 3.358152 5.069550 4.986176 3.153181 4.414157 42 H 3.376682 6.966389 5.203464 6.903964 5.945639 43 H 2.129215 6.955962 3.776906 6.532769 4.528225 44 H 2.969388 5.152375 2.546131 3.532448 2.452458 45 H 4.131318 4.677436 3.708981 2.391550 3.254602 46 H 4.352973 7.437631 6.384549 2.558646 3.053945 47 H 4.501067 8.581886 6.690659 3.844833 2.509811 48 H 3.199776 7.601564 5.768434 3.657287 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266485 0.000000 38 H 4.687847 2.450183 0.000000 39 H 6.302272 4.943056 4.290438 0.000000 40 H 4.766388 4.285163 4.942096 2.466783 0.000000 41 H 8.179013 8.846186 10.141889 7.359683 5.433483 42 H 10.992790 12.211370 13.901716 11.576815 9.474466 43 H 9.606768 11.093483 13.060343 11.493220 9.188450 44 H 5.523683 6.714027 8.682935 7.989996 5.784070 45 H 4.824716 5.494420 7.201987 6.325293 4.279335 46 H 5.801812 6.805595 8.361158 6.284926 3.967206 47 H 5.430296 6.940070 8.820100 7.494091 5.126269 48 H 6.718568 8.074002 9.858514 7.989562 5.623321 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653855 6.242867 4.712689 0.000000 45 H 4.477377 7.181870 6.118685 1.767529 0.000000 46 H 3.373983 6.437828 6.188007 4.650858 4.329036 47 H 4.722753 6.817267 6.074883 4.768519 4.904861 48 H 3.317557 5.104878 4.705938 4.427622 4.775498 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390043 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4044524572 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3646073088 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000012 -0.000009 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1630. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2100 334. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1304. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2406 1383. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000024 0.000004368 0.000001353 2 9 0.000002326 0.000003561 0.000001676 3 9 -0.000001767 -0.000001421 -0.000000784 4 8 -0.000000773 -0.000000963 -0.000000437 5 7 0.000003666 -0.000000975 0.000000355 6 7 0.000003773 -0.000002860 -0.000000293 7 7 0.000005823 -0.000002363 0.000000263 8 7 -0.000001410 0.000000982 -0.000000004 9 7 -0.000003278 -0.000006300 -0.000002757 10 6 0.000004817 -0.000003620 -0.000000350 11 6 0.000005065 -0.000000477 0.000000583 12 6 0.000002383 0.000000354 0.000000603 13 6 0.000000227 0.000000687 0.000000307 14 6 -0.000000855 0.000002535 0.000000847 15 6 -0.000003016 0.000002782 0.000000424 16 6 -0.000000604 0.000002369 0.000000713 17 6 -0.000000377 0.000002922 0.000000981 18 6 -0.000000849 0.000001100 0.000000151 19 6 -0.000002814 -0.000005078 -0.000002171 20 6 -0.000001474 -0.000000427 -0.000000521 21 6 -0.000000949 -0.000000400 -0.000000221 22 6 -0.000001317 -0.000001922 -0.000000867 23 6 -0.000002462 -0.000003452 -0.000001684 24 6 -0.000002964 -0.000003574 -0.000001711 25 6 -0.000002389 -0.000002102 -0.000001124 26 6 0.000000304 0.000000868 0.000000415 27 6 -0.000000710 -0.000000378 -0.000000339 28 6 -0.000000832 -0.000000105 -0.000000211 29 6 0.000000332 0.000001186 0.000000520 30 6 0.000001409 0.000002478 0.000001021 31 6 0.000001377 0.000002296 0.000000942 32 1 0.000005126 -0.000005169 -0.000000836 33 1 0.000005397 0.000000787 0.000001234 34 1 -0.000000995 -0.000000917 -0.000000511 35 1 0.000000004 0.000003787 0.000001291 36 1 -0.000000178 0.000003479 0.000001250 37 1 -0.000000213 0.000000864 0.000000262 38 1 -0.000001005 -0.000001817 -0.000000823 39 1 -0.000003706 -0.000004814 -0.000002288 40 1 -0.000002882 -0.000002116 -0.000001221 41 1 -0.000001569 -0.000001512 -0.000000782 42 1 0.000000260 0.000001331 0.000000538 43 1 0.000002181 0.000003630 0.000001633 44 1 0.000003185 0.000001860 0.000001194 45 1 0.000002390 0.000000019 0.000000406 46 1 -0.000003827 0.000001507 -0.000000176 47 1 -0.000003756 0.000004061 0.000000701 48 1 -0.000003100 0.000002951 0.000000450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006300 RMS 0.000002237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000061 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 36 DE= -6.96D-11 DEPred=-2.45D-11 R= 2.84D+00 Trust test= 2.84D+00 RLast= 6.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00203 0.00278 0.00311 0.00362 0.00612 Eigenvalues --- 0.00862 0.01124 0.01361 0.01685 0.01775 Eigenvalues --- 0.01839 0.01877 0.01922 0.02110 0.02122 Eigenvalues --- 0.02183 0.02192 0.02228 0.02236 0.02241 Eigenvalues --- 0.02248 0.02256 0.02267 0.02270 0.02282 Eigenvalues --- 0.02298 0.02309 0.02317 0.02323 0.02537 Eigenvalues --- 0.02641 0.02689 0.02914 0.03848 0.04541 Eigenvalues --- 0.04963 0.05075 0.05365 0.05448 0.05623 Eigenvalues --- 0.05702 0.05912 0.06058 0.06508 0.06814 Eigenvalues --- 0.07415 0.08001 0.08340 0.09624 0.12803 Eigenvalues --- 0.15412 0.15751 0.15898 0.15912 0.15977 Eigenvalues --- 0.15998 0.16000 0.16002 0.16003 0.16006 Eigenvalues --- 0.16042 0.16086 0.16255 0.16770 0.17331 Eigenvalues --- 0.19012 0.19382 0.20608 0.22035 0.22207 Eigenvalues --- 0.22829 0.23003 0.23140 0.23855 0.23920 Eigenvalues --- 0.24423 0.24461 0.24606 0.24993 0.25008 Eigenvalues --- 0.25135 0.25637 0.25732 0.25894 0.26852 Eigenvalues --- 0.29401 0.29856 0.30785 0.31259 0.32034 Eigenvalues --- 0.33298 0.34312 0.34652 0.34940 0.35031 Eigenvalues --- 0.35097 0.35134 0.35326 0.35839 0.35947 Eigenvalues --- 0.35958 0.35992 0.36027 0.36052 0.36177 Eigenvalues --- 0.36368 0.36455 0.36512 0.36838 0.38095 Eigenvalues --- 0.39202 0.40329 0.41346 0.42294 0.42917 Eigenvalues --- 0.43275 0.43945 0.46104 0.46210 0.46717 Eigenvalues --- 0.47207 0.47521 0.47677 0.48036 0.48426 Eigenvalues --- 0.48884 0.49207 0.50093 0.52477 0.52829 Eigenvalues --- 0.53319 0.53696 0.54631 0.55960 0.60221 Eigenvalues --- 0.64044 0.67288 1.28490 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-9.38444299D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.02513928D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006259 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 -0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 -0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 -0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 -0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 -0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 -0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 -0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05307 0.00000 0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 -0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 -0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 -0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 -0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 -0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 -0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 -0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 -0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 -0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 -0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 -0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85595 0.00000 0.00000 0.00000 0.00000 1.85596 A3 1.91577 -0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12652 0.00000 0.00000 0.00000 0.00000 2.12652 A5 2.23828 -0.00000 0.00000 -0.00000 -0.00000 2.23828 A6 1.78433 -0.00000 0.00000 -0.00000 -0.00000 1.78433 A7 1.78512 0.00000 0.00000 0.00000 0.00000 1.78512 A8 1.95843 0.00000 0.00000 -0.00000 -0.00000 1.95843 A9 2.01205 0.00000 0.00000 0.00000 0.00000 2.01205 A10 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A11 2.15007 -0.00000 0.00000 0.00000 0.00000 2.15007 A12 1.92748 -0.00000 0.00000 -0.00000 -0.00000 1.92748 A13 2.13866 0.00000 0.00000 -0.00000 -0.00000 2.13865 A14 2.21698 0.00000 0.00000 0.00000 0.00000 2.21698 A15 1.97194 0.00000 0.00000 0.00000 0.00000 1.97194 A16 1.87898 -0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.88470 -0.00000 0.00000 0.00000 0.00000 1.88470 A18 1.93174 -0.00000 0.00000 -0.00000 -0.00000 1.93174 A19 1.89592 -0.00000 0.00000 0.00000 0.00000 1.89592 A20 1.89888 0.00000 0.00000 -0.00000 -0.00000 1.89888 A21 1.91452 0.00000 0.00000 0.00000 0.00000 1.91452 A22 1.92787 0.00000 0.00000 0.00000 0.00000 1.92787 A23 1.86674 -0.00000 0.00000 0.00000 0.00000 1.86674 A24 1.90099 -0.00000 0.00000 -0.00000 -0.00000 1.90099 A25 1.93940 0.00000 0.00000 -0.00000 -0.00000 1.93940 A26 1.91438 0.00000 0.00000 0.00000 0.00000 1.91438 A27 1.94144 0.00000 0.00000 0.00000 0.00000 1.94144 A28 1.91691 -0.00000 0.00000 -0.00000 -0.00000 1.91691 A29 1.87947 -0.00000 0.00000 -0.00000 -0.00000 1.87947 A30 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A31 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A32 1.89700 0.00000 0.00000 0.00000 0.00000 1.89700 A33 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A34 1.92685 0.00000 0.00000 -0.00000 -0.00000 1.92685 A35 1.92851 0.00000 0.00000 -0.00000 -0.00000 1.92851 A36 1.89886 -0.00000 0.00000 0.00000 0.00000 1.89886 A37 1.89673 -0.00000 0.00000 0.00000 0.00000 1.89673 A38 1.89439 -0.00000 0.00000 0.00000 0.00000 1.89439 A39 1.98566 0.00000 0.00000 0.00000 0.00000 1.98566 A40 2.14988 0.00000 0.00000 0.00000 0.00000 2.14989 A41 2.14761 -0.00000 0.00000 -0.00000 -0.00000 2.14760 A42 1.92937 -0.00000 0.00000 -0.00000 -0.00000 1.92937 A43 2.10588 0.00000 0.00000 0.00000 0.00000 2.10589 A44 2.24780 0.00000 0.00000 -0.00000 -0.00000 2.24779 A45 1.98937 -0.00000 0.00000 0.00000 0.00000 1.98937 A46 2.08545 0.00000 0.00000 -0.00000 -0.00000 2.08545 A47 2.20833 0.00000 0.00000 -0.00000 -0.00000 2.20833 A48 2.11579 0.00000 0.00000 -0.00000 -0.00000 2.11579 A49 2.09186 0.00000 0.00000 -0.00000 -0.00000 2.09186 A50 2.07553 -0.00000 0.00000 0.00000 0.00000 2.07553 A51 2.10838 -0.00000 0.00000 -0.00000 -0.00000 2.10838 A52 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09832 A53 2.07639 0.00000 0.00000 0.00000 0.00000 2.07639 A54 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A55 2.10031 -0.00000 0.00000 0.00000 0.00000 2.10031 A56 2.09266 0.00000 0.00000 0.00000 0.00000 2.09266 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09549 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.12099 A78 2.07770 0.00000 0.00000 -0.00000 -0.00000 2.07770 A79 2.12204 0.00000 0.00000 -0.00000 -0.00000 2.12204 A80 2.08344 -0.00000 0.00000 0.00000 0.00000 2.08344 A81 2.07417 0.00000 0.00000 0.00000 0.00000 2.07417 A82 2.05734 -0.00000 0.00000 -0.00000 -0.00000 2.05734 A83 2.15148 -0.00000 0.00000 0.00000 0.00000 2.15148 A84 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14189 0.00000 0.00000 -0.00000 -0.00000 3.14189 D1 0.00036 0.00000 0.00000 0.00000 0.00000 0.00037 D2 3.13328 0.00000 0.00000 0.00001 0.00001 3.13330 D3 0.00539 -0.00000 0.00000 -0.00000 -0.00000 0.00539 D4 -3.11981 -0.00000 0.00000 0.00001 0.00001 -3.11980 D5 1.23305 -0.00000 0.00000 0.00001 0.00001 1.23306 D6 -0.86260 0.00000 0.00000 0.00001 0.00001 -0.86259 D7 -2.94506 -0.00000 0.00000 0.00001 0.00001 -2.94505 D8 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D9 3.07635 0.00000 0.00000 0.00000 0.00000 3.07635 D10 -0.00823 -0.00000 0.00000 -0.00000 -0.00000 -0.00823 D11 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0.00000 0.00000 -3.14136 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12212 -0.00000 0.00000 -0.00000 -0.00000 3.12212 D122 0.00185 -0.00000 0.00000 -0.00000 -0.00000 0.00185 D123 -0.01631 0.00000 0.00000 -0.00000 -0.00000 -0.01631 D124 -3.13658 -0.00000 0.00000 -0.00000 -0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000393 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-4.818210D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901827 8.101494 6.704207 2 9 0 -1.704637 11.027345 3.033229 3 9 0 2.317951 9.179459 -0.077756 4 8 0 1.178733 8.316919 4.486459 5 7 0 1.080375 11.284872 4.982753 6 7 0 2.362962 11.070309 5.339881 7 7 0 2.165342 13.019830 4.214713 8 7 0 -0.479051 7.325817 6.511556 9 7 0 3.573578 4.012728 12.031480 10 6 0 2.969471 12.137841 4.858378 11 6 0 0.983802 12.443682 4.310759 12 6 0 0.046609 10.313053 5.239230 13 6 0 0.063800 9.133623 4.237090 14 6 0 -1.256559 8.316964 4.394165 15 6 0 -1.258369 7.086932 3.485868 16 6 0 -1.425888 7.893476 5.822664 17 6 0 -2.170068 7.374682 8.070935 18 6 0 -0.876424 7.028218 7.795199 19 6 0 2.818868 4.523954 11.315277 20 6 0 0.069654 6.386334 8.713027 21 6 0 -0.205957 6.278644 10.080096 22 6 0 0.689072 5.667193 10.935967 23 6 0 1.889056 5.153193 10.434078 24 6 0 2.177824 5.258695 9.070973 25 6 0 1.272998 5.869869 8.223201 26 6 0 0.190201 9.631058 2.809690 27 6 0 1.219929 9.176792 1.992232 28 6 0 1.314277 9.633888 0.690928 29 6 0 0.417216 10.536733 0.151824 30 6 0 -0.612057 11.000274 0.959342 31 6 0 -0.703515 10.541389 2.257944 32 1 0 4.029020 12.287985 4.982902 33 1 0 0.047228 12.817217 3.931547 34 1 0 1.001551 7.861370 5.326700 35 1 0 -2.084777 8.971379 4.123427 36 1 0 -2.727136 7.231325 8.980384 37 1 0 -1.121267 6.686892 10.484333 38 1 0 0.469811 5.590420 11.990862 39 1 0 3.104810 4.860823 8.684454 40 1 0 1.489962 5.946482 7.168328 41 1 0 1.939342 8.473097 2.379009 42 1 0 0.526723 10.869000 -0.869542 43 1 0 -1.338843 11.711802 0.596605 44 1 0 -0.907955 10.830791 5.206113 45 1 0 0.197101 9.919356 6.241630 46 1 0 -0.405987 6.452276 3.720480 47 1 0 -2.172303 6.512817 3.626472 48 1 0 -1.194006 7.384725 2.440861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844579 0.000000 3 F 8.625724 5.410557 0.000000 4 O 4.649278 4.215698 4.782662 0.000000 5 N 5.381006 3.409289 5.618996 3.010769 0.000000 6 N 6.196229 4.676308 5.738304 3.116390 1.348558 7 N 7.487577 4.510281 5.761687 4.812964 2.185662 8 N 2.551202 5.225144 7.394474 2.798491 4.521412 9 N 9.328918 12.571114 13.225177 9.010476 10.429990 10 C 7.360117 5.139227 5.791539 4.236096 2.076466 11 C 6.299309 3.296331 5.629758 4.135099 1.343035 12 C 3.966160 2.905772 5.891890 2.415144 1.441834 13 C 3.993357 2.857066 4.868387 1.404375 2.493453 14 C 2.844227 3.065792 5.789568 2.437041 3.823111 15 C 3.753398 3.991352 5.465176 2.907493 5.033198 16 C 1.731700 4.204733 7.105283 2.957837 4.299811 17 C 1.712213 6.239956 9.476324 4.995073 5.949104 18 C 2.538590 6.273381 8.764434 4.102705 5.464250 19 C 8.172338 11.460737 12.317705 7.981816 9.425139 20 C 3.975780 7.546336 9.493906 4.777143 6.239565 21 C 4.689043 8.628704 10.861252 6.112340 7.259468 22 C 6.060377 9.844508 11.674389 6.989776 8.194645 23 C 6.749590 10.109047 11.264698 6.774060 8.244294 24 C 6.283784 9.208972 9.954460 5.600775 7.364288 25 C 4.971585 7.899473 8.997288 4.467682 6.313467 26 C 5.202640 2.364318 3.615052 2.348555 2.872232 27 C 6.351996 3.614044 2.343183 2.638607 3.661516 28 C 7.502219 4.067178 1.343407 4.019805 4.604370 29 C 7.738227 3.611850 2.346847 4.929152 4.933292 30 C 6.830040 2.344243 3.602206 4.779945 4.374147 31 C 5.527650 1.356269 4.054578 3.668433 3.340601 32 H 8.278058 6.185892 6.180692 4.913243 3.114602 33 H 6.214709 2.660761 5.870603 4.673426 2.126148 34 H 4.146268 4.754667 5.716504 0.972072 3.441640 35 H 2.843360 2.357972 6.089109 3.348225 4.013587 36 H 2.443090 7.129089 10.549788 6.052247 6.849047 37 H 4.411445 8.642846 11.384148 6.627328 7.500402 38 H 6.754417 10.701755 12.725893 8.015761 9.050589 39 H 7.106547 9.648477 9.800311 5.768668 7.685658 40 H 4.913989 7.288324 7.977684 3.592806 5.782984 41 H 6.502487 4.497863 2.584180 2.245943 3.927262 42 H 8.762175 4.498407 2.586498 5.968667 5.893118 43 H 7.264988 2.557231 4.498852 5.744075 5.027244 44 H 3.697144 2.322662 6.407233 3.345403 2.051715 45 H 3.622424 3.890768 6.706720 2.571387 2.056594 46 H 4.225135 4.805211 5.411465 2.564167 5.211198 47 H 3.539570 4.577293 6.402708 3.901770 5.932278 48 H 4.648283 3.725630 4.679566 3.268539 5.181232 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844696 6.685065 0.000000 9 N 9.800639 12.008866 7.607228 0.000000 10 C 1.318834 1.356036 6.146616 10.855220 0.000000 11 C 2.201665 1.318032 5.759860 11.721666 2.082381 12 C 2.439070 3.586825 3.289181 9.913035 3.466703 13 C 3.202038 4.418098 2.955681 9.964669 4.225429 14 C 4.645021 5.818811 2.463785 10.009258 5.716111 15 C 5.693742 6.888562 3.133558 10.287172 6.728305 16 C 4.967971 6.462349 1.301273 8.865905 6.185763 17 C 6.454819 8.095303 2.300781 7.744554 7.708637 18 C 5.732427 7.613911 1.376303 6.844105 7.037335 19 C 8.875132 11.091665 6.465481 1.159261 9.984263 20 C 6.211038 8.284323 2.455642 5.378068 7.506470 21 C 7.213115 9.244964 3.729025 4.819456 8.466397 22 C 7.956868 10.070547 4.867336 3.501111 9.165512 23 C 7.822255 10.031989 5.070936 2.586498 9.002279 24 C 6.908703 9.155252 4.228781 3.502166 8.105264 25 C 6.045339 8.245375 2.849419 4.821268 7.313517 26 C 3.632383 4.166420 4.412012 11.316107 4.266782 27 C 4.012318 4.538962 5.170777 11.532291 4.476997 28 C 4.977530 4.960441 6.513288 12.857293 5.135862 29 C 5.566558 5.072355 7.180492 13.915871 5.588309 30 C 5.295731 4.731807 6.659310 13.745456 5.415153 31 C 4.379655 4.266375 5.336994 12.507555 4.775117 32 H 2.094258 2.144530 6.876235 10.879787 1.077355 33 H 3.224549 2.146541 6.090065 12.472493 3.140075 34 H 3.485815 5.403762 1.970503 8.147481 4.730776 35 H 5.066325 5.870417 3.315026 10.915242 6.009331 36 H 7.341673 8.952919 3.340348 7.705034 8.574157 37 H 7.603918 9.498212 4.074754 5.620176 8.837327 38 H 8.823193 10.887582 5.825353 3.481972 9.999467 39 H 7.091842 9.350432 4.862277 3.484479 8.222662 40 H 5.509895 7.694949 2.492172 5.633037 6.771834 41 H 3.961279 4.908531 4.923700 10.758058 4.542993 42 H 6.478367 5.758541 8.249020 14.924080 6.355001 43 H 6.050913 5.203937 7.413688 14.634343 6.075014 44 H 3.282402 3.901271 3.764703 10.637470 4.106547 45 H 2.613197 4.194676 2.693787 8.933712 3.810656 46 H 5.622790 7.070274 2.925494 9.532106 6.709260 47 H 6.653957 7.842348 3.442642 10.483785 7.719866 48 H 5.885564 6.796041 4.133424 11.228544 6.765430 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436323 1.547783 0.000000 14 C 4.696379 2.529180 1.560433 0.000000 15 C 5.865368 3.896806 2.549786 1.529047 0.000000 16 C 5.366268 2.891884 2.504233 1.499542 2.477739 17 C 7.055536 4.643946 4.773093 3.903977 4.683677 18 C 6.702911 4.263228 4.239917 3.656830 4.326622 19 C 10.730929 8.838407 8.884829 8.882445 9.191972 20 C 7.543679 5.242797 5.251823 4.913120 5.438536 21 C 8.526926 6.306681 6.508794 6.130932 6.726421 22 C 9.481617 7.378997 7.568492 7.321335 7.830208 23 C 9.563772 7.550179 7.588020 7.508987 7.869132 24 C 8.701113 6.691103 6.546036 6.559004 6.807588 25 C 7.655446 5.490901 5.291818 5.200813 5.507393 26 C 3.285402 2.527528 1.516868 2.516052 3.004688 27 C 4.012966 3.634662 2.525448 3.555500 3.569373 28 C 4.594271 4.770251 3.793313 4.696536 4.573531 29 C 4.610229 5.105789 4.333937 5.072115 5.081787 30 C 3.982736 4.384467 3.832075 4.406080 4.702690 31 C 3.267997 3.082675 2.547075 3.133267 3.707955 32 H 3.122398 4.452602 5.121446 6.637241 7.566277 33 H 1.077265 2.825044 3.696281 4.708094 5.894012 34 H 4.693617 2.632549 1.919702 2.485206 3.015900 35 H 4.637689 2.754616 2.157689 1.089726 2.154199 36 H 7.921182 5.584527 5.822963 4.937065 5.689273 37 H 8.699710 6.482598 6.813143 6.305996 7.011229 38 H 10.306084 8.250266 8.534642 8.253739 8.806876 39 H 9.007088 7.137855 6.876308 7.026595 7.142701 40 H 7.115863 4.987146 4.558943 4.567115 4.734390 41 H 4.517772 3.892138 2.721473 3.781404 3.656767 42 H 5.433605 6.152778 5.413272 6.115521 6.038227 43 H 4.441314 5.042811 4.676275 5.094425 5.453783 44 H 2.642313 1.086435 2.182588 2.664604 4.135035 45 H 3.274047 1.087406 2.157157 2.844981 4.211323 46 H 6.178745 4.173372 2.770778 2.157402 1.088295 47 H 6.753104 4.686827 3.498805 2.163998 1.088418 48 H 5.816563 4.236165 2.804845 2.165266 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222943 1.367327 0.000000 19 C 7.716245 6.598628 5.684846 0.000000 20 C 3.586408 2.530903 1.466113 4.218808 0.000000 21 C 4.713983 3.015918 2.496425 3.708662 1.398726 22 C 5.964500 4.393018 3.763986 2.446815 2.417086 23 C 6.305802 5.195762 4.257614 1.427237 2.791572 24 C 5.520899 4.937777 3.753297 2.446975 2.417452 25 C 4.140236 3.760632 2.478906 3.709735 1.398107 26 C 3.835225 6.192157 5.724314 10.263402 6.737370 27 C 4.829023 7.189598 6.533414 10.541570 7.367420 28 C 6.072253 8.468127 7.877776 11.884949 8.743555 29 C 6.522443 8.910944 8.509076 12.905198 9.520546 30 C 5.828071 8.133085 7.910503 12.686976 9.048359 31 C 4.498944 6.780094 6.559990 11.430310 7.715593 32 H 7.054994 8.491478 7.722536 10.091760 8.026201 33 H 5.476278 7.188333 7.020930 11.444635 8.013695 34 H 2.477796 4.222187 3.211607 7.092534 3.809379 35 H 2.117408 4.259054 4.326420 9.774868 5.691086 36 H 3.478920 1.076091 2.207045 6.598465 2.933858 37 H 4.824914 2.719840 2.721744 4.570933 2.155493 38 H 6.851599 5.051572 4.634997 2.666802 3.396735 39 H 6.157439 5.875392 4.619372 2.667672 3.397083 40 H 3.755500 4.031163 2.676360 4.581132 2.144024 41 H 4.849690 7.105758 6.273064 9.809495 6.926045 42 H 7.579714 9.970711 9.581136 13.927791 10.589090 43 H 6.472935 8.681427 8.600556 13.558823 9.809220 44 H 3.045687 4.663135 4.600427 9.538726 5.745204 45 H 2.629414 3.927495 3.453218 7.856585 4.313501 46 H 2.745257 4.784274 4.142023 8.473433 5.015587 47 H 2.699373 4.527258 4.395819 9.380037 5.560163 48 H 3.427709 5.714065 5.375583 10.150982 6.475623 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421045 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015886 9.055246 9.003814 7.891253 6.680202 27 C 8.708959 9.622344 9.375598 8.147246 7.054327 28 C 10.085893 11.003926 10.739458 9.492796 8.420491 29 C 10.820824 11.835712 11.699297 10.512309 9.362644 30 C 10.278466 11.387174 11.411158 10.322195 9.090552 31 C 8.922142 10.050133 10.129325 9.089903 7.830325 32 H 8.945870 9.509423 9.230385 8.339674 7.699832 33 H 8.978958 10.029791 10.218243 9.385328 8.257509 34 H 5.153432 6.031246 5.848691 4.709258 3.525546 35 H 6.801669 8.063659 8.378198 7.512124 6.140209 36 H 2.910896 4.235717 5.266981 5.287543 4.292781 37 H 1.080678 2.126284 3.378875 3.862814 3.393044 38 H 2.140407 1.080172 2.151511 3.398985 3.862444 39 H 3.862539 3.399314 2.150516 1.080279 2.141602 40 H 3.385981 3.861934 3.384332 2.136882 1.079676 41 H 8.290034 9.091634 8.712544 7.427761 6.432370 42 H 11.895493 12.901752 12.739631 11.533234 10.403183 43 H 10.988141 12.147105 12.256042 11.217150 9.955645 44 H 6.706009 7.876832 8.209141 7.450331 6.202429 45 H 5.305757 6.352931 6.569295 5.800880 4.634925 46 H 6.365130 7.340216 7.212990 6.060403 4.840732 47 H 6.750601 7.895015 8.042805 7.080891 5.780433 48 H 7.781874 8.869201 8.853051 7.736125 6.466557 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711196 2.385749 1.380329 32 H 5.149626 5.149236 5.730192 6.281029 6.275893 33 H 3.380919 4.288224 4.715995 4.429876 3.545411 34 H 3.182048 3.591198 4.972927 5.854772 5.615182 35 H 2.708617 3.937673 4.875914 4.948124 4.036923 36 H 7.235125 8.258235 9.529974 9.937612 9.111292 37 H 8.323954 9.154047 10.513203 11.133236 10.468524 38 H 10.034882 10.648819 12.031261 12.830884 12.334155 39 H 8.109435 8.183288 9.480749 10.594568 10.544444 40 H 5.853478 6.107355 7.455503 8.452958 8.277125 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396152 2.140283 1.079621 2.158441 43 H 3.400768 3.862819 3.371302 2.159251 1.079847 44 H 2.896231 4.194358 5.172793 5.233391 4.260439 45 H 3.444035 4.433393 5.669203 6.124977 5.452127 46 H 3.360005 3.612953 4.718066 5.485960 5.324531 47 H 3.996497 4.612455 5.524015 5.913602 5.448415 48 H 2.664221 3.039713 3.796377 4.215552 3.950412 31 32 33 34 35 31 C 0.000000 32 H 5.733488 0.000000 33 H 2.923005 4.152120 0.000000 34 H 4.416675 5.373890 5.236182 0.000000 35 H 2.802292 7.008358 4.401447 3.493624 0.000000 36 H 7.761621 9.337844 8.024341 5.258276 5.199081 37 H 9.094236 9.389539 9.049048 5.699730 6.827031 38 H 10.982644 10.326512 10.833177 7.060525 8.936070 39 H 9.384679 8.349754 9.759259 4.970059 8.039369 40 H 7.073640 7.171999 7.730797 2.701283 5.585712 41 H 3.358151 5.069555 4.986166 3.153180 4.414160 42 H 3.376682 6.966399 5.203453 6.903964 5.945640 43 H 2.129216 6.955972 3.776900 6.532770 4.528224 44 H 2.969386 5.152374 2.546130 3.532452 2.452455 45 H 4.131318 4.677436 3.708981 2.391557 3.254599 46 H 4.352973 7.437641 6.384546 2.558642 3.053945 47 H 4.501067 8.581893 6.690654 3.844830 2.509812 48 H 3.199776 7.601574 5.768429 3.657284 2.478300 36 37 38 39 40 36 H 0.000000 37 H 2.266514 0.000000 38 H 4.687859 2.450186 0.000000 39 H 6.302257 4.943057 4.290438 0.000000 40 H 4.766370 4.285161 4.942097 2.466785 0.000000 41 H 8.179007 8.846136 10.141847 7.359720 5.433534 42 H 10.992785 12.211321 13.901677 11.576855 9.474511 43 H 9.606758 11.093432 13.060308 11.493271 9.188504 44 H 5.523649 6.713941 8.682888 7.990098 5.784183 45 H 4.824671 5.494310 7.201925 6.325419 4.279485 46 H 5.801830 6.805613 8.361162 6.284859 3.967128 47 H 5.430328 6.940118 8.820125 7.494010 5.126174 48 H 6.718585 8.074014 9.858516 7.989515 5.623270 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653852 6.242864 4.712687 0.000000 45 H 4.477378 7.181869 6.118685 1.767529 0.000000 46 H 3.373993 6.437833 6.188007 4.650857 4.329037 47 H 4.722763 6.817273 6.074883 4.768516 4.904859 48 H 3.317566 5.104884 4.705938 4.427620 4.775498 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390045 0.0703932 0.0657193 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4045766631 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3647315131 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000034 0.000021 -0.000029 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1270 224. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3010 1522. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000012 0.000004379 0.000001638 2 9 0.000002468 0.000003554 0.000001569 3 9 -0.000001613 -0.000001501 -0.000000933 4 8 -0.000000577 -0.000001013 -0.000000443 5 7 0.000003584 -0.000000937 0.000000176 6 7 0.000003540 -0.000002831 -0.000000152 7 7 0.000006019 -0.000002340 0.000000260 8 7 -0.000001245 0.000000948 -0.000000015 9 7 -0.000003366 -0.000006251 -0.000002755 10 6 0.000004844 -0.000003499 -0.000000516 11 6 0.000005016 -0.000000924 0.000000794 12 6 0.000002429 0.000000338 0.000000497 13 6 -0.000000035 0.000000970 0.000000157 14 6 -0.000000702 0.000002538 0.000000632 15 6 -0.000003005 0.000002932 0.000000494 16 6 -0.000000554 0.000002229 0.000000800 17 6 -0.000000478 0.000002823 0.000000871 18 6 -0.000001027 0.000001244 0.000000380 19 6 -0.000002630 -0.000005148 -0.000002203 20 6 -0.000001500 -0.000000481 -0.000000384 21 6 -0.000000950 -0.000000387 -0.000000349 22 6 -0.000001570 -0.000001880 -0.000001012 23 6 -0.000002442 -0.000003484 -0.000001546 24 6 -0.000002881 -0.000003503 -0.000001762 25 6 -0.000002526 -0.000002023 -0.000001155 26 6 0.000000380 0.000000831 0.000000409 27 6 -0.000000691 -0.000000467 -0.000000178 28 6 -0.000000964 -0.000000104 -0.000000016 29 6 0.000000425 0.000001216 0.000000330 30 6 0.000001304 0.000002510 0.000001200 31 6 0.000001192 0.000002379 0.000001046 32 1 0.000005167 -0.000005150 -0.000000857 33 1 0.000005403 0.000000888 0.000001284 34 1 -0.000001055 -0.000000994 -0.000000494 35 1 -0.000000074 0.000003776 0.000001294 36 1 -0.000000109 0.000003501 0.000001124 37 1 -0.000000157 0.000000729 0.000000247 38 1 -0.000001037 -0.000001876 -0.000000779 39 1 -0.000003618 -0.000004770 -0.000002301 40 1 -0.000002806 -0.000002045 -0.000001250 41 1 -0.000001599 -0.000001486 -0.000000831 42 1 0.000000260 0.000001338 0.000000497 43 1 0.000002176 0.000003637 0.000001632 44 1 0.000003178 0.000001878 0.000001203 45 1 0.000002473 -0.000000031 0.000000414 46 1 -0.000003784 0.000001498 -0.000000151 47 1 -0.000003772 0.000004058 0.000000718 48 1 -0.000003080 0.000002934 0.000000416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006251 RMS 0.000002236 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 0.000000075 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 37 DE= 4.87D-11 DEPred=-4.82D-11 R=-1.01D+00 Trust test=-1.01D+00 RLast= 1.67D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00203 0.00235 0.00306 0.00347 0.00617 Eigenvalues --- 0.00864 0.01124 0.01365 0.01686 0.01778 Eigenvalues --- 0.01841 0.01882 0.01921 0.02110 0.02122 Eigenvalues --- 0.02183 0.02192 0.02227 0.02239 0.02241 Eigenvalues --- 0.02248 0.02256 0.02267 0.02272 0.02282 Eigenvalues --- 0.02297 0.02309 0.02315 0.02322 0.02536 Eigenvalues --- 0.02643 0.02701 0.02896 0.03857 0.04561 Eigenvalues --- 0.04960 0.05123 0.05364 0.05460 0.05622 Eigenvalues --- 0.05703 0.05894 0.06122 0.06509 0.06881 Eigenvalues --- 0.07430 0.08223 0.08409 0.09623 0.12806 Eigenvalues --- 0.15440 0.15754 0.15893 0.15915 0.15975 Eigenvalues --- 0.15998 0.16000 0.16002 0.16003 0.16007 Eigenvalues --- 0.16044 0.16095 0.16235 0.16793 0.17322 Eigenvalues --- 0.19006 0.19386 0.20410 0.22038 0.22214 Eigenvalues --- 0.22821 0.23017 0.23129 0.23843 0.23922 Eigenvalues --- 0.24356 0.24464 0.24604 0.24990 0.25008 Eigenvalues --- 0.25139 0.25606 0.25748 0.26006 0.26839 Eigenvalues --- 0.29462 0.29893 0.30836 0.31323 0.32079 Eigenvalues --- 0.33301 0.34258 0.34692 0.34942 0.35027 Eigenvalues --- 0.35096 0.35139 0.35330 0.35839 0.35943 Eigenvalues --- 0.35953 0.35992 0.36025 0.36056 0.36168 Eigenvalues --- 0.36372 0.36466 0.36513 0.36784 0.38100 Eigenvalues --- 0.39213 0.40275 0.41389 0.42295 0.42927 Eigenvalues --- 0.43323 0.43972 0.46113 0.46206 0.46727 Eigenvalues --- 0.47228 0.47526 0.47652 0.48057 0.48449 Eigenvalues --- 0.48889 0.49222 0.50109 0.52362 0.52833 Eigenvalues --- 0.53287 0.53689 0.54662 0.55980 0.60208 Eigenvalues --- 0.64060 0.67287 1.28529 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.15764009D-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: 0.53648 0.46352 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003018 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 -0.00000 -0.00000 0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 -0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65388 R6 1.83695 0.00000 -0.00000 0.00000 -0.00000 1.83695 R7 2.54841 0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 -0.00000 -0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 -0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 -0.00000 -0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 -0.00000 -0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 0.00000 0.00000 -0.00000 0.00000 2.03591 R17 2.03574 0.00000 -0.00000 0.00000 -0.00000 2.03574 R18 2.92489 -0.00000 -0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 0.00000 -0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 -0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 -0.00000 -0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 -0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 -0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 -0.00000 -0.00000 0.00000 -0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.759355D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901834 8.101488 6.704208 2 9 0 -1.704631 11.027356 3.033235 3 9 0 2.317933 9.179443 -0.077765 4 8 0 1.178729 8.316915 4.486455 5 7 0 1.080388 11.284866 4.982751 6 7 0 2.362974 11.070296 5.339881 7 7 0 2.165367 13.019814 4.214704 8 7 0 -0.479053 7.325824 6.511560 9 7 0 3.573586 4.012748 12.031485 10 6 0 2.969490 12.137821 4.858372 11 6 0 0.983823 12.443673 4.310752 12 6 0 0.046616 10.313053 5.239230 13 6 0 0.063798 9.133625 4.237090 14 6 0 -1.256563 8.316971 4.394169 15 6 0 -1.258380 7.086939 3.485872 16 6 0 -1.425891 7.893481 5.822668 17 6 0 -2.170076 7.374672 8.070934 18 6 0 -0.876429 7.028217 7.795201 19 6 0 2.818874 4.523970 11.315281 20 6 0 0.069651 6.386335 8.713029 21 6 0 -0.205983 6.278596 10.080089 22 6 0 0.689048 5.667149 10.935961 23 6 0 1.889059 5.153204 10.434081 24 6 0 2.177851 5.258755 9.070985 25 6 0 1.273022 5.869923 8.223212 26 6 0 0.190197 9.631058 2.809689 27 6 0 1.219920 9.176785 1.992227 28 6 0 1.314265 9.633880 0.690924 29 6 0 0.417208 10.536730 0.151822 30 6 0 -0.612059 11.000278 0.959344 31 6 0 -0.703515 10.541394 2.257946 32 1 0 4.029040 12.287959 4.982896 33 1 0 0.047252 12.817215 3.931540 34 1 0 1.001546 7.861366 5.326697 35 1 0 -2.084780 8.971389 4.123433 36 1 0 -2.727146 7.231311 8.980380 37 1 0 -1.121315 6.686799 10.484320 38 1 0 0.469768 5.590338 11.990848 39 1 0 3.104857 4.860924 8.684472 40 1 0 1.490005 5.946573 7.168346 41 1 0 1.939329 8.473085 2.379003 42 1 0 0.526713 10.868995 -0.869545 43 1 0 -1.338843 11.711810 0.596608 44 1 0 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6.239964 9.476324 4.995078 5.949118 18 C 2.538591 6.273385 8.764434 4.102708 5.464254 19 C 8.172339 11.460734 12.317705 7.981815 9.425125 20 C 3.975781 7.546338 9.493907 4.777145 6.239564 21 C 4.689043 8.628721 10.861264 6.112357 7.259500 22 C 6.060377 9.844521 11.674400 6.989790 8.194669 23 C 6.749591 10.109045 11.264698 6.774059 8.244284 24 C 6.283785 9.208955 9.954448 5.600759 7.364244 25 C 4.971587 7.899456 8.997276 4.467663 6.313423 26 C 5.202645 2.364317 3.615052 2.348555 2.872232 27 C 6.351997 3.614043 2.343183 2.638607 3.661517 28 C 7.502220 4.067178 1.343407 4.019804 4.604371 29 C 7.738229 3.611850 2.346847 4.929152 4.933294 30 C 6.830045 2.344243 3.602206 4.779945 4.374148 31 C 5.527657 1.356269 4.054578 3.668433 3.340602 32 H 8.278071 6.185894 6.180699 4.913239 3.114602 33 H 6.214730 2.660759 5.870597 4.673422 2.126148 34 H 4.146271 4.754667 5.716503 0.972072 3.441637 35 H 2.843361 2.357975 6.089108 3.348225 4.013589 36 H 2.443089 7.129098 10.549788 6.052252 6.849063 37 H 4.411444 8.642879 11.384171 6.627357 7.500465 38 H 6.754416 10.701776 12.725911 8.015782 9.050632 39 H 7.106549 9.648448 9.800288 5.768638 7.685587 40 H 4.913993 7.288292 7.977658 3.592763 5.782904 41 H 6.502487 4.497863 2.584180 2.245943 3.927263 42 H 8.762177 4.498407 2.586498 5.968666 5.893121 43 H 7.264994 2.557231 4.498852 5.744074 5.027246 44 H 3.697161 2.322663 6.407235 3.345404 2.051715 45 H 3.622440 3.890769 6.706721 2.571386 2.056593 46 H 4.225126 4.805214 5.411462 2.564166 5.211196 47 H 3.539557 4.577295 6.402701 3.901769 5.932278 48 H 4.648277 3.725633 4.679559 3.268537 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844690 6.685060 0.000000 9 N 9.800619 12.008846 7.607228 0.000000 10 C 1.318834 1.356036 6.146609 10.855197 0.000000 11 C 2.201665 1.318032 5.759857 11.721650 2.082381 12 C 2.439070 3.586825 3.289178 9.913026 3.466703 13 C 3.202039 4.418095 2.955680 9.964667 4.225428 14 C 4.645021 5.818810 2.463786 10.009259 5.716110 15 C 5.693741 6.888559 3.133561 10.287179 6.728303 16 C 4.967971 6.462350 1.301272 8.865905 6.185764 17 C 6.454830 8.095320 2.300781 7.744556 7.708651 18 C 5.732428 7.613916 1.376304 6.844106 7.037338 19 C 8.875113 11.091647 6.465481 1.159261 9.984242 20 C 6.211034 8.284322 2.455642 5.378069 7.506467 21 C 7.213148 9.245002 3.729028 4.819456 8.466433 22 C 7.956892 10.070575 4.867338 3.501111 9.165539 23 C 7.822240 10.031976 5.070937 2.586498 9.002263 24 C 6.908648 9.155198 4.228778 3.502167 8.105206 25 C 6.045286 8.245324 2.849415 4.821269 7.313461 26 C 3.632387 4.166416 4.412012 11.316105 4.266783 27 C 4.012324 4.538958 5.170777 11.532290 4.476999 28 C 4.977538 4.960438 6.513288 12.857293 5.135866 29 C 5.566565 5.072354 7.180492 13.915870 5.588314 30 C 5.295737 4.731806 6.659310 13.745454 5.415157 31 C 4.379659 4.266374 5.336994 12.507553 4.775119 32 H 2.094258 2.144530 6.876228 10.879759 1.077355 33 H 3.224549 2.146541 6.090064 12.472480 3.140075 34 H 3.485813 5.403757 1.970503 8.147480 4.730772 35 H 5.066327 5.870419 3.315025 10.915242 6.009333 36 H 7.341687 8.952939 3.340348 7.705038 8.574174 37 H 7.603984 9.498286 4.074761 5.620175 8.837399 38 H 8.823238 10.887634 5.825356 3.481972 9.999518 39 H 7.091754 9.350345 4.862272 3.484480 8.222567 40 H 5.509800 7.694858 2.492166 5.633038 6.771736 41 H 3.961285 4.908526 4.923699 10.758058 4.542994 42 H 6.478375 5.758541 8.249020 14.924079 6.355007 43 H 6.050919 5.203938 7.413688 14.634340 6.075018 44 H 3.282401 3.901273 3.764701 10.637460 4.106548 45 H 2.613194 4.194676 2.693783 8.933701 3.810654 46 H 5.622788 7.070268 2.925497 9.532114 6.709257 47 H 6.653956 7.842345 3.442646 10.483795 7.719864 48 H 5.885564 6.796037 4.133426 11.228549 6.765427 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436320 1.547783 0.000000 14 C 4.696378 2.529180 1.560433 0.000000 15 C 5.865365 3.896805 2.549785 1.529047 0.000000 16 C 5.366271 2.891886 2.504234 1.499542 2.477738 17 C 7.055553 4.643959 4.773098 3.903977 4.683671 18 C 6.702917 4.263232 4.239920 3.656831 4.326622 19 C 10.730915 8.838399 8.884827 8.882446 9.191978 20 C 7.543679 5.242797 5.251825 4.913120 5.438537 21 C 8.526961 6.306708 6.508810 6.130936 6.726415 22 C 9.481643 7.379016 7.568505 7.321339 7.830205 23 C 9.563762 7.550173 7.588018 7.508988 7.869137 24 C 8.701067 6.691071 6.546020 6.559001 6.807600 25 C 7.655402 5.490868 5.291800 5.200810 5.507406 26 C 3.285398 2.527529 1.516868 2.516052 3.004686 27 C 4.012962 3.634663 2.525448 3.555498 3.569369 28 C 4.594267 4.770252 3.793312 4.696534 4.573526 29 C 4.610226 5.105790 4.333937 5.072114 5.081785 30 C 3.982734 4.384468 3.832074 4.406080 4.702690 31 C 3.267995 3.082676 2.547075 3.133268 3.707956 32 H 3.122398 4.452602 5.121445 6.637240 7.566274 33 H 1.077265 2.825045 3.696278 4.708095 5.894010 34 H 4.693613 2.632548 1.919702 2.485205 3.015897 35 H 4.637691 2.754617 2.157689 1.089726 2.154199 36 H 7.921202 5.584541 5.822969 4.937065 5.689265 37 H 8.699779 6.482650 6.813174 6.306005 7.011218 38 H 10.306131 8.250300 8.534663 8.253744 8.806869 39 H 9.007014 7.137804 6.876280 7.026589 7.142719 40 H 7.115784 4.987084 4.558906 4.567109 4.734413 41 H 4.517767 3.892139 2.721474 3.781401 3.656761 42 H 5.433603 6.152779 5.413272 6.115520 6.038225 43 H 4.441313 5.042812 4.676275 5.094425 5.453783 44 H 2.642315 1.086435 2.182589 2.664606 4.135037 45 H 3.274048 1.087406 2.157157 2.844981 4.211322 46 H 6.178740 4.173372 2.770777 2.157402 1.088295 47 H 6.753102 4.686827 3.498804 2.163998 1.088418 48 H 5.816559 4.236164 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598630 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713986 3.015916 2.496426 3.708662 1.398727 22 C 5.964502 4.393018 3.763986 2.446815 2.417086 23 C 6.305802 5.195764 4.257615 1.427237 2.791573 24 C 5.520897 4.937780 3.753298 2.446975 2.417452 25 C 4.140234 3.760636 2.478907 3.709735 1.398107 26 C 3.835226 6.192162 5.724317 10.263400 6.737372 27 C 4.829023 7.189600 6.533416 10.541568 7.367421 28 C 6.072252 8.468129 7.877778 11.884948 8.743556 29 C 6.522444 8.910947 8.509078 12.905196 9.520548 30 C 5.828073 8.133090 7.910506 12.686974 9.048360 31 C 4.498946 6.780100 6.559993 11.430308 7.715594 32 H 7.054994 8.491491 7.722537 10.091736 8.026196 33 H 5.476283 7.188351 7.020937 11.444624 8.013697 34 H 2.477796 4.222191 3.211610 7.092534 3.809382 35 H 2.117408 4.259054 4.326420 9.774867 5.691086 36 H 3.478919 1.076091 2.207046 6.598469 2.933860 37 H 4.824920 2.719835 2.721745 4.570932 2.155494 38 H 6.851601 5.051570 4.634997 2.666802 3.396735 39 H 6.157435 5.875396 4.619372 2.667673 3.397083 40 H 3.755496 4.031169 2.676361 4.581131 2.144024 41 H 4.849689 7.105759 6.273065 9.809494 6.926046 42 H 7.579714 9.970713 9.581138 13.927790 10.589092 43 H 6.472937 8.681432 8.600559 13.558820 9.809221 44 H 3.045691 4.663149 4.600432 9.538718 5.745204 45 H 2.629416 3.927510 3.453224 7.856575 4.313501 46 H 2.745255 4.784266 4.142021 8.473439 5.015587 47 H 2.699372 4.527249 4.395818 9.380046 5.560165 48 H 3.427709 5.714060 5.375583 10.150987 6.475624 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015901 9.055259 9.003813 7.891237 6.680186 27 C 8.708972 9.622356 9.375598 8.147232 7.054313 28 C 10.085907 11.003937 10.739458 9.492783 8.420478 29 C 10.820839 11.835724 11.699296 10.512295 9.362630 30 C 10.278481 11.387187 11.411157 10.322180 9.090537 31 C 8.922158 10.050146 10.129324 9.089887 7.830309 32 H 8.945907 9.509451 9.230367 8.339610 7.699772 33 H 8.978993 10.029818 10.218236 9.385290 8.257471 34 H 5.153448 6.031259 5.848691 4.709243 3.525528 35 H 6.801673 8.063662 8.378198 7.512119 6.140205 36 H 2.910891 4.235715 5.266984 5.287549 4.292787 37 H 1.080678 2.126283 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862539 3.399314 2.150516 1.080279 2.141602 40 H 3.385980 3.861934 3.384332 2.136881 1.079676 41 H 8.290047 9.091645 8.712544 7.427748 6.432356 42 H 11.895507 12.901764 12.739631 11.533221 10.403169 43 H 10.988157 12.147118 12.256040 11.217135 9.955630 44 H 6.706034 7.876849 8.209135 7.450302 6.202399 45 H 5.305788 6.352952 6.569287 5.800843 4.634885 46 H 6.365122 7.340211 7.212995 6.060418 4.840747 47 H 6.750589 7.895007 8.042812 7.080913 5.780455 48 H 7.781871 8.869199 8.853055 7.736134 6.466566 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385750 1.380329 32 H 5.149628 5.149239 5.730198 6.281036 6.275898 33 H 3.380914 4.288219 4.715988 4.429871 3.545406 34 H 3.182047 3.591197 4.972926 5.854771 5.615181 35 H 2.708617 3.937672 4.875913 4.948124 4.036924 36 H 7.235130 8.258237 9.529975 9.937615 9.111297 37 H 8.323983 9.154073 10.513228 11.133263 10.468554 38 H 10.034902 10.648838 12.031280 12.830904 12.334176 39 H 8.109408 8.183262 9.480725 10.594543 10.544418 40 H 5.853445 6.107325 7.455475 8.452930 8.277095 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400768 3.862819 3.371302 2.159251 1.079847 44 H 2.896232 4.194359 5.172794 5.233393 4.260441 45 H 3.444035 4.433392 5.669203 6.124977 5.452127 46 H 3.360005 3.612950 4.718063 5.485959 5.324532 47 H 3.996495 4.612451 5.524010 5.913599 5.448413 48 H 2.664219 3.039707 3.796372 4.215548 3.950411 31 32 33 34 35 31 C 0.000000 32 H 5.733491 0.000000 33 H 2.923000 4.152120 0.000000 34 H 4.416674 5.373886 5.236180 0.000000 35 H 2.802294 7.008360 4.401450 3.493623 0.000000 36 H 7.761627 9.337860 8.024362 5.258281 5.199081 37 H 9.094267 9.389613 9.049114 5.699757 6.827042 38 H 10.982665 10.326565 10.833222 7.060543 8.936075 39 H 9.384651 8.349649 9.759194 4.970033 8.039362 40 H 7.073608 7.171895 7.730729 2.701240 5.585704 41 H 3.358152 5.069558 4.986160 3.153179 4.414159 42 H 3.376682 6.966406 5.203447 6.903963 5.945640 43 H 2.129215 6.955978 3.776897 6.532769 4.528226 44 H 2.969387 5.152374 2.546134 3.532452 2.452458 45 H 4.131318 4.677433 3.708984 2.391556 3.254600 46 H 4.352975 7.437637 6.384543 2.558640 3.053945 47 H 4.501067 8.581890 6.690654 3.844829 2.509811 48 H 3.199776 7.601572 5.768426 3.657281 2.478302 36 37 38 39 40 36 H 0.000000 37 H 2.266500 0.000000 38 H 4.687853 2.450184 0.000000 39 H 6.302266 4.943057 4.290438 0.000000 40 H 4.766380 4.285162 4.942096 2.466784 0.000000 41 H 8.179009 8.846159 10.141865 7.359695 5.433504 42 H 10.992787 12.211348 13.901697 11.576830 9.474484 43 H 9.606763 11.093462 13.060329 11.493244 9.188475 44 H 5.523664 6.713991 8.682919 7.990051 5.784129 45 H 4.824688 5.494369 7.201961 6.325361 4.279413 46 H 5.801821 6.805599 8.361152 6.284881 3.967158 47 H 5.430316 6.940093 8.820109 7.494043 5.126215 48 H 6.718578 8.074007 9.858511 7.989529 5.623287 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653853 6.242865 4.712688 0.000000 45 H 4.477378 7.181870 6.118685 1.767529 0.000000 46 H 3.373988 6.437832 6.188009 4.650858 4.329035 47 H 4.722757 6.817269 6.074883 4.768518 4.904859 48 H 3.317559 5.104881 4.705939 4.427622 4.775497 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390044 0.0703933 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4045772824 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3647321306 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000027 -0.000008 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2890. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3402 3326. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2890. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2406 1383. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000036 0.000004298 0.000001463 2 9 0.000002401 0.000003547 0.000001636 3 9 -0.000001748 -0.000001434 -0.000000811 4 8 -0.000000780 -0.000000955 -0.000000462 5 7 0.000003758 -0.000000835 0.000000267 6 7 0.000003593 -0.000002895 -0.000000324 7 7 0.000005714 -0.000002229 0.000000221 8 7 -0.000001155 0.000000834 0.000000243 9 7 -0.000003216 -0.000006336 -0.000002697 10 6 0.000004915 -0.000003741 -0.000000318 11 6 0.000005003 -0.000000677 0.000000700 12 6 0.000002412 0.000000464 0.000000588 13 6 0.000000355 0.000000740 0.000000274 14 6 -0.000000803 0.000002541 0.000000693 15 6 -0.000003006 0.000002766 0.000000387 16 6 -0.000000795 0.000002484 0.000000664 17 6 -0.000000214 0.000002898 0.000000912 18 6 -0.000001073 0.000001110 0.000000265 19 6 -0.000002914 -0.000005017 -0.000002269 20 6 -0.000001507 -0.000000415 -0.000000475 21 6 -0.000000919 -0.000000408 -0.000000341 22 6 -0.000001396 -0.000001901 -0.000000902 23 6 -0.000002427 -0.000003469 -0.000001633 24 6 -0.000002921 -0.000003564 -0.000001725 25 6 -0.000002474 -0.000002056 -0.000001081 26 6 0.000000263 0.000000908 0.000000326 27 6 -0.000000776 -0.000000369 -0.000000248 28 6 -0.000000764 -0.000000179 -0.000000181 29 6 0.000000298 0.000001233 0.000000469 30 6 0.000001355 0.000002494 0.000001104 31 6 0.000001368 0.000002249 0.000001024 32 1 0.000005182 -0.000005150 -0.000000843 33 1 0.000005451 0.000000779 0.000001253 34 1 -0.000001025 -0.000000910 -0.000000500 35 1 -0.000000025 0.000003809 0.000001295 36 1 -0.000000127 0.000003502 0.000001141 37 1 -0.000000185 0.000000809 0.000000247 38 1 -0.000001010 -0.000001853 -0.000000829 39 1 -0.000003677 -0.000004787 -0.000002282 40 1 -0.000002849 -0.000002095 -0.000001224 41 1 -0.000001576 -0.000001511 -0.000000803 42 1 0.000000266 0.000001339 0.000000507 43 1 0.000002187 0.000003636 0.000001625 44 1 0.000003196 0.000001830 0.000001194 45 1 0.000002383 -0.000000007 0.000000429 46 1 -0.000003813 0.000001509 -0.000000162 47 1 -0.000003784 0.000004049 0.000000716 48 1 -0.000003107 0.000002963 0.000000467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006336 RMS 0.000002236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000023 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 38 DE= -3.82D-11 DEPred=-3.76D-11 R= 1.02D+00 Trust test= 1.02D+00 RLast= 8.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00211 0.00267 0.00286 0.00351 0.00614 Eigenvalues --- 0.00862 0.01125 0.01365 0.01686 0.01779 Eigenvalues --- 0.01838 0.01881 0.01922 0.02111 0.02122 Eigenvalues --- 0.02183 0.02192 0.02228 0.02237 0.02241 Eigenvalues --- 0.02248 0.02256 0.02268 0.02271 0.02282 Eigenvalues --- 0.02297 0.02310 0.02316 0.02322 0.02538 Eigenvalues --- 0.02642 0.02702 0.02902 0.03849 0.04550 Eigenvalues --- 0.04966 0.05097 0.05367 0.05449 0.05624 Eigenvalues --- 0.05703 0.05900 0.06101 0.06508 0.06846 Eigenvalues --- 0.07424 0.08047 0.08354 0.09618 0.12803 Eigenvalues --- 0.15447 0.15759 0.15893 0.15905 0.15975 Eigenvalues --- 0.15998 0.16000 0.16002 0.16003 0.16007 Eigenvalues --- 0.16044 0.16084 0.16244 0.16776 0.17334 Eigenvalues --- 0.19019 0.19370 0.20531 0.22039 0.22217 Eigenvalues --- 0.22821 0.23012 0.23129 0.23854 0.23921 Eigenvalues --- 0.24418 0.24481 0.24608 0.24990 0.25009 Eigenvalues --- 0.25141 0.25632 0.25750 0.25955 0.26851 Eigenvalues --- 0.29429 0.29866 0.30818 0.31322 0.32115 Eigenvalues --- 0.33321 0.34287 0.34666 0.34943 0.35028 Eigenvalues --- 0.35097 0.35139 0.35321 0.35839 0.35946 Eigenvalues --- 0.35953 0.35992 0.36026 0.36056 0.36176 Eigenvalues --- 0.36370 0.36469 0.36521 0.36829 0.38071 Eigenvalues --- 0.39227 0.40296 0.41367 0.42303 0.42923 Eigenvalues --- 0.43289 0.43939 0.46111 0.46233 0.46712 Eigenvalues --- 0.47220 0.47533 0.47663 0.48045 0.48424 Eigenvalues --- 0.48881 0.49211 0.50076 0.52393 0.52831 Eigenvalues --- 0.53318 0.53688 0.54642 0.55979 0.60225 Eigenvalues --- 0.63960 0.67295 1.28499 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-5.21355339D-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= 2.11113499D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001010 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 -0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 -0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 -0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 -0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 -0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 -0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 -0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.01043 D103 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D104 3.13706 0.00000 0.00000 0.00000 0.00000 3.13706 D105 0.02911 0.00000 0.00000 0.00000 0.00000 0.02911 D106 -3.13400 0.00000 0.00000 -0.00000 -0.00000 -3.13400 D107 -3.11849 0.00000 0.00000 0.00000 0.00000 -3.11849 D108 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D109 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D110 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D111 0.00276 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D112 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D113 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13831 D114 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 D115 0.00455 -0.00000 0.00000 -0.00000 -0.00000 0.00455 D116 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D117 -0.00481 -0.00000 0.00000 0.00000 0.00000 -0.00481 D118 3.13356 -0.00000 0.00000 -0.00000 -0.00000 3.13356 D119 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12212 -0.00000 0.00000 -0.00000 -0.00000 3.12212 D122 0.00185 0.00000 0.00000 -0.00000 -0.00000 0.00185 D123 -0.01631 -0.00000 0.00000 -0.00000 -0.00000 -0.01631 D124 -3.13658 0.00000 0.00000 0.00000 0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.457703D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901831 8.101490 6.704207 2 9 0 -1.704632 11.027354 3.033235 3 9 0 2.317937 9.179449 -0.077764 4 8 0 1.178731 8.316915 4.486455 5 7 0 1.080384 11.284867 4.982751 6 7 0 2.362972 11.070299 5.339878 7 7 0 2.165357 13.019820 4.214708 8 7 0 -0.479052 7.325821 6.511559 9 7 0 3.573582 4.012742 12.031485 10 6 0 2.969484 12.137828 4.858371 11 6 0 0.983815 12.443677 4.310757 12 6 0 0.046615 10.313051 5.239230 13 6 0 0.063799 9.133624 4.237089 14 6 0 -1.256561 8.316968 4.394167 15 6 0 -1.258374 7.086936 3.485870 16 6 0 -1.425890 7.893479 5.822666 17 6 0 -2.170073 7.374676 8.070934 18 6 0 -0.876428 7.028217 7.795200 19 6 0 2.818871 4.523965 11.315281 20 6 0 0.069652 6.386335 8.713028 21 6 0 -0.205975 6.278612 10.080091 22 6 0 0.689055 5.667164 10.935963 23 6 0 1.889057 5.153201 10.434081 24 6 0 2.177841 5.258735 9.070982 25 6 0 1.273014 5.869905 8.223209 26 6 0 0.190199 9.631058 2.809689 27 6 0 1.219922 9.176787 1.992227 28 6 0 1.314268 9.633883 0.690924 29 6 0 0.417210 10.536732 0.151823 30 6 0 -0.612059 11.000278 0.959344 31 6 0 -0.703515 10.541393 2.257946 32 1 0 4.029034 12.287968 4.982893 33 1 0 0.047242 12.817217 3.931548 34 1 0 1.001548 7.861366 5.326696 35 1 0 -2.084778 8.971384 4.123430 36 1 0 -2.727143 7.231317 8.980381 37 1 0 -1.121300 6.686830 10.484324 38 1 0 0.469781 5.590366 11.990853 39 1 0 3.104841 4.860891 8.684468 40 1 0 1.489991 5.946543 7.168341 41 1 0 1.939333 8.473088 2.379002 42 1 0 0.526714 10.868998 -0.869544 43 1 0 -1.338843 11.711810 0.596609 44 1 0 -0.907947 10.830794 5.206118 45 1 0 0.197110 9.919353 6.241629 46 1 0 -0.405995 6.452277 3.720482 47 1 0 -2.172311 6.512823 3.626474 48 1 0 -1.194011 7.384728 2.440863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844584 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649281 4.215698 4.782662 0.000000 5 N 5.381016 3.409287 5.618998 3.010768 0.000000 6 N 6.196238 4.676306 5.738309 3.116388 1.348558 7 N 7.487587 4.510278 5.761688 4.812961 2.185662 8 N 2.551202 5.225144 7.394475 2.798492 4.521409 9 N 9.328919 12.571110 13.225181 9.010477 10.429980 10 C 7.360127 5.139225 5.791541 4.236094 2.076466 11 C 6.299320 3.296328 5.629759 4.135097 1.343035 12 C 3.966168 2.905771 5.891891 2.415143 1.441834 13 C 3.993361 2.857066 4.868387 1.404375 2.493453 14 C 2.844227 3.065794 5.789566 2.437040 3.823110 15 C 3.753393 3.991355 5.465172 2.907491 5.033197 16 C 1.731700 4.204735 7.105282 2.957838 4.299812 17 C 1.712212 6.239960 9.476324 4.995077 5.949113 18 C 2.538590 6.273383 8.764435 4.102708 5.464252 19 C 8.172339 11.460734 12.317708 7.981816 9.425129 20 C 3.975781 7.546336 9.493909 4.777145 6.239564 21 C 4.689042 8.628714 10.861262 6.112353 7.259489 22 C 6.060377 9.844515 11.674399 6.989787 8.194660 23 C 6.749591 10.109044 11.264701 6.774061 8.244287 24 C 6.283785 9.208960 9.954455 5.600765 7.364259 25 C 4.971586 7.899461 8.997283 4.467670 6.313437 26 C 5.202643 2.364317 3.615052 2.348556 2.872232 27 C 6.351996 3.614043 2.343183 2.638607 3.661517 28 C 7.502219 4.067178 1.343407 4.019805 4.604371 29 C 7.738228 3.611850 2.346847 4.929152 4.933293 30 C 6.830042 2.344242 3.602206 4.779945 4.374147 31 C 5.527653 1.356269 4.054578 3.668434 3.340600 32 H 8.278067 6.185890 6.180696 4.913241 3.114602 33 H 6.214720 2.660759 5.870604 4.673425 2.126148 34 H 4.146271 4.754666 5.716504 0.972072 3.441639 35 H 2.843360 2.357975 6.089107 3.348225 4.013588 36 H 2.443090 7.129093 10.549788 6.052251 6.849056 37 H 4.411444 8.642867 11.384165 6.627349 7.500444 38 H 6.754416 10.701767 12.725907 8.015776 9.050617 39 H 7.106548 9.648457 9.800299 5.768649 7.685610 40 H 4.913992 7.288302 7.977669 3.592778 5.782930 41 H 6.502487 4.497863 2.584180 2.245944 3.927264 42 H 8.762176 4.498407 2.586498 5.968667 5.893120 43 H 7.264990 2.557231 4.498852 5.744075 5.027244 44 H 3.697153 2.322663 6.407236 3.345403 2.051715 45 H 3.622436 3.890769 6.706720 2.571385 2.056593 46 H 4.225129 4.805215 5.411464 2.564166 5.211197 47 H 3.539562 4.577296 6.402702 3.901769 5.932278 48 H 4.648279 3.725635 4.679559 3.268536 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844693 6.685062 0.000000 9 N 9.800627 12.008853 7.607228 0.000000 10 C 1.318834 1.356036 6.146612 10.855207 0.000000 11 C 2.201665 1.318032 5.759858 11.721655 2.082381 12 C 2.439070 3.586825 3.289178 9.913028 3.466702 13 C 3.202038 4.418096 2.955681 9.964668 4.225428 14 C 4.645021 5.818810 2.463786 10.009259 5.716110 15 C 5.693740 6.888560 3.133560 10.287177 6.728303 16 C 4.967972 6.462349 1.301272 8.865905 6.185764 17 C 6.454827 8.095313 2.300780 7.744555 7.708646 18 C 5.732429 7.613914 1.376303 6.844105 7.037338 19 C 8.875121 11.091653 6.465481 1.159261 9.984251 20 C 6.211037 8.284322 2.455642 5.378069 7.506469 21 C 7.213139 9.244989 3.729027 4.819456 8.466423 22 C 7.956886 10.070566 4.867337 3.501111 9.165532 23 C 7.822247 10.031981 5.070936 2.586498 9.002270 24 C 6.908667 9.155217 4.228779 3.502166 8.105227 25 C 6.045305 8.245341 2.849416 4.821269 7.313481 26 C 3.632384 4.166418 4.412013 11.316107 4.266781 27 C 4.012320 4.538961 5.170778 11.532292 4.476998 28 C 4.977534 4.960441 6.513289 12.857296 5.135864 29 C 5.566561 5.072355 7.180493 13.915873 5.588310 30 C 5.295733 4.731805 6.659310 13.745456 5.415153 31 C 4.379655 4.266373 5.336994 12.507554 4.775116 32 H 2.094259 2.144530 6.876232 10.879772 1.077355 33 H 3.224549 2.146541 6.090063 12.472483 3.140075 34 H 3.485814 5.403760 1.970504 8.147482 4.730775 35 H 5.066327 5.870418 3.315026 10.915242 6.009332 36 H 7.341683 8.952930 3.340348 7.705036 8.574169 37 H 7.603965 9.498261 4.074758 5.620175 8.837377 38 H 8.823226 10.887617 5.825355 3.481972 9.999504 39 H 7.091784 9.350375 4.862274 3.484480 8.222600 40 H 5.509832 7.694889 2.492168 5.633038 6.771770 41 H 3.961282 4.908530 4.923701 10.758061 4.542994 42 H 6.478370 5.758541 8.249021 14.924081 6.355003 43 H 6.050914 5.203936 7.413688 14.634341 6.075013 44 H 3.282402 3.901272 3.764700 10.637460 4.106548 45 H 2.613195 4.194675 2.693783 8.933703 3.810655 46 H 5.622788 7.070271 2.925496 9.532111 6.709257 47 H 6.653955 7.842346 3.442644 10.483792 7.719864 48 H 5.885562 6.796039 4.133425 11.228547 6.765426 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436322 1.547783 0.000000 14 C 4.696378 2.529180 1.560433 0.000000 15 C 5.865367 3.896805 2.549785 1.529047 0.000000 16 C 5.366269 2.891885 2.504234 1.499542 2.477739 17 C 7.055545 4.643954 4.773096 3.903977 4.683673 18 C 6.702914 4.263230 4.239920 3.656831 4.326622 19 C 10.730919 8.838400 8.884828 8.882445 9.191976 20 C 7.543678 5.242796 5.251825 4.913120 5.438536 21 C 8.526948 6.306698 6.508805 6.130935 6.726417 22 C 9.481633 7.379008 7.568501 7.321337 7.830206 23 C 9.563765 7.550173 7.588019 7.508987 7.869135 24 C 8.701082 6.691080 6.546026 6.559002 6.807596 25 C 7.655416 5.490877 5.291806 5.200811 5.507401 26 C 3.285400 2.527529 1.516868 2.516052 3.004687 27 C 4.012966 3.634663 2.525448 3.555499 3.569370 28 C 4.594271 4.770252 3.793312 4.696534 4.573528 29 C 4.610229 5.105790 4.333937 5.072114 5.081786 30 C 3.982735 4.384468 3.832074 4.406080 4.702691 31 C 3.267995 3.082675 2.547075 3.133268 3.707957 32 H 3.122399 4.452602 5.121445 6.637240 7.566274 33 H 1.077265 2.825045 3.696280 4.708095 5.894013 34 H 4.693615 2.632548 1.919702 2.485204 3.015897 35 H 4.637690 2.754617 2.157690 1.089726 2.154199 36 H 7.921192 5.584535 5.822967 4.937065 5.689268 37 H 8.699754 6.482632 6.813164 6.306002 7.011222 38 H 10.306114 8.250287 8.534656 8.253742 8.806871 39 H 9.007038 7.137819 6.876290 7.026591 7.142713 40 H 7.115810 4.987103 4.558919 4.567111 4.734405 41 H 4.517772 3.892139 2.721474 3.781402 3.656762 42 H 5.433605 6.152779 5.413272 6.115520 6.038226 43 H 4.441313 5.042812 4.676275 5.094425 5.453785 44 H 2.642314 1.086435 2.182589 2.664605 4.135036 45 H 3.274047 1.087406 2.157157 2.844981 4.211322 46 H 6.178743 4.173371 2.770777 2.157402 1.088295 47 H 6.753103 4.686827 3.498805 2.163998 1.088418 48 H 5.816562 4.236165 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598629 5.684846 0.000000 20 C 3.586408 2.530903 1.466113 4.218809 0.000000 21 C 4.713985 3.015916 2.496426 3.708662 1.398726 22 C 5.964501 4.393018 3.763986 2.446815 2.417086 23 C 6.305802 5.195763 4.257614 1.427237 2.791572 24 C 5.520897 4.937779 3.753297 2.446975 2.417452 25 C 4.140234 3.760635 2.478906 3.709735 1.398107 26 C 3.835226 6.192160 5.724316 10.263402 6.737372 27 C 4.829023 7.189600 6.533416 10.541571 7.367422 28 C 6.072252 8.468128 7.877778 11.884951 8.743557 29 C 6.522443 8.910946 8.509077 12.905198 9.520548 30 C 5.828072 8.133087 7.910505 12.686975 9.048360 31 C 4.498945 6.780097 6.559992 11.430309 7.715593 32 H 7.054994 8.491488 7.722539 10.091748 8.026200 33 H 5.476280 7.188341 7.020932 11.444626 8.013694 34 H 2.477796 4.222190 3.211611 7.092535 3.809382 35 H 2.117408 4.259054 4.326420 9.774867 5.691086 36 H 3.478919 1.076091 2.207045 6.598468 2.933859 37 H 4.824918 2.719836 2.721745 4.570932 2.155494 38 H 6.851600 5.051570 4.634997 2.666802 3.396735 39 H 6.157436 5.875395 4.619372 2.667672 3.397083 40 H 3.755497 4.031167 2.676361 4.581131 2.144024 41 H 4.849690 7.105759 6.273066 9.809497 6.926047 42 H 7.579714 9.970712 9.581138 13.927792 10.589092 43 H 6.472936 8.681429 8.600557 13.558821 9.809220 44 H 3.045688 4.663141 4.600427 9.538717 5.745201 45 H 2.629416 3.927505 3.453221 7.856576 4.313499 46 H 2.745255 4.784269 4.142022 8.473436 5.015587 47 H 2.699373 4.527252 4.395818 9.380043 5.560164 48 H 3.427709 5.714062 5.375583 10.150985 6.475623 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015897 9.055255 9.003814 7.891243 6.680192 27 C 8.708969 9.622353 9.375600 8.147239 7.054319 28 C 10.085903 11.003935 10.739460 9.492789 8.420484 29 C 10.820835 11.835720 11.699298 10.512301 9.362636 30 C 10.278476 11.387183 11.411158 10.322186 9.090542 31 C 8.922152 10.050141 10.129325 9.089892 7.830315 32 H 8.945898 9.509445 9.230376 8.339634 7.699794 33 H 8.978978 10.029806 10.218236 9.385301 8.257482 34 H 5.153444 6.031256 5.848692 4.709249 3.525535 35 H 6.801672 8.063661 8.378198 7.512121 6.140206 36 H 2.910892 4.235715 5.266983 5.287547 4.292785 37 H 1.080678 2.126284 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862539 3.399314 2.150516 1.080279 2.141602 40 H 3.385980 3.861934 3.384332 2.136881 1.079676 41 H 8.290045 9.091644 8.712546 7.427755 6.432363 42 H 11.895503 12.901761 12.739633 11.533227 10.403175 43 H 10.988151 12.147113 12.256041 11.217140 9.955635 44 H 6.706022 7.876840 8.209134 7.450308 6.202406 45 H 5.305776 6.352943 6.569287 5.800852 4.634896 46 H 6.365124 7.340212 7.212993 6.060413 4.840742 47 H 6.750593 7.895010 8.042810 7.080905 5.780448 48 H 7.781872 8.869200 8.853054 7.736131 6.466563 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380329 32 H 5.149625 5.149237 5.730194 6.281030 6.275893 33 H 3.380919 4.288225 4.715996 4.429877 3.545411 34 H 3.182047 3.591198 4.972926 5.854772 5.615181 35 H 2.708617 3.937672 4.875912 4.948123 4.036923 36 H 7.235128 8.258236 9.529975 9.937613 9.111294 37 H 8.323973 9.154065 10.513220 11.133254 10.468543 38 H 10.034896 10.648833 12.031275 12.830898 12.334169 39 H 8.109418 8.183273 9.480736 10.594554 10.544428 40 H 5.853457 6.107337 7.455487 8.452941 8.277106 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371301 2.159251 1.079847 44 H 2.896232 4.194360 5.172795 5.233394 4.260442 45 H 3.444035 4.433392 5.669203 6.124977 5.452127 46 H 3.360006 3.612952 4.718065 5.485961 5.324533 47 H 3.996496 4.612452 5.524011 5.913600 5.448414 48 H 2.664220 3.039707 3.796373 4.215550 3.950413 31 32 33 34 35 31 C 0.000000 32 H 5.733487 0.000000 33 H 2.923004 4.152120 0.000000 34 H 4.416674 5.373889 5.236182 0.000000 35 H 2.802293 7.008359 4.401449 3.493623 0.000000 36 H 7.761624 9.337856 8.024350 5.258280 5.199081 37 H 9.094256 9.389591 9.049088 5.699749 6.827038 38 H 10.982658 10.326551 10.833204 7.060539 8.936073 39 H 9.384661 8.349686 9.759215 4.970042 8.039364 40 H 7.073619 7.171931 7.730751 2.701255 5.585707 41 H 3.358152 5.069557 4.986167 3.153180 4.414158 42 H 3.376682 6.966400 5.203454 6.903964 5.945639 43 H 2.129215 6.955972 3.776900 6.532769 4.528224 44 H 2.969387 5.152374 2.546132 3.532451 2.452458 45 H 4.131318 4.677434 3.708982 2.391555 3.254601 46 H 4.352976 7.437637 6.384546 2.558639 3.053945 47 H 4.501068 8.581890 6.690655 3.844828 2.509811 48 H 3.199778 7.601571 5.768430 3.657280 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266504 0.000000 38 H 4.687855 2.450184 0.000000 39 H 6.302263 4.943057 4.290438 0.000000 40 H 4.766377 4.285162 4.942096 2.466784 0.000000 41 H 8.179009 8.846154 10.141861 7.359706 5.433517 42 H 10.992785 12.211339 13.901691 11.576840 9.474495 43 H 9.606759 11.093451 13.060321 11.493254 9.188485 44 H 5.523655 6.713972 8.682905 7.990064 5.784144 45 H 4.824682 5.494349 7.201948 6.325377 4.279434 46 H 5.801825 6.805604 8.361155 6.284874 3.967147 47 H 5.430321 6.940101 8.820114 7.494032 5.126202 48 H 6.718581 8.074009 9.858512 7.989524 5.623281 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653854 6.242866 4.712688 0.000000 45 H 4.477377 7.181870 6.118685 1.767529 0.000000 46 H 3.373990 6.437834 6.188010 4.650858 4.329034 47 H 4.722758 6.817271 6.074884 4.768518 4.904859 48 H 3.317559 5.104882 4.705941 4.427622 4.775497 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390045 0.0703933 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4046105111 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3647653594 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000008 0.000003 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2000. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2240 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2000. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2002 60. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000004 0.000004346 0.000001512 2 9 0.000002408 0.000003529 0.000001623 3 9 -0.000001743 -0.000001440 -0.000000817 4 8 -0.000000723 -0.000000982 -0.000000485 5 7 0.000003650 -0.000000990 0.000000331 6 7 0.000003551 -0.000002832 -0.000000334 7 7 0.000005915 -0.000002314 0.000000226 8 7 -0.000001229 0.000000956 -0.000000020 9 7 -0.000003247 -0.000006313 -0.000002716 10 6 0.000004880 -0.000003554 -0.000000374 11 6 0.000005082 -0.000000714 0.000000725 12 6 0.000002467 0.000000456 0.000000601 13 6 0.000000181 0.000000762 0.000000286 14 6 -0.000000812 0.000002549 0.000000702 15 6 -0.000003022 0.000002800 0.000000421 16 6 -0.000000640 0.000002361 0.000000734 17 6 -0.000000462 0.000002893 0.000000932 18 6 -0.000000996 0.000001193 0.000000198 19 6 -0.000002981 -0.000004960 -0.000002364 20 6 -0.000001466 -0.000000468 -0.000000398 21 6 -0.000000964 -0.000000426 -0.000000238 22 6 -0.000001363 -0.000001954 -0.000000943 23 6 -0.000002337 -0.000003535 -0.000001550 24 6 -0.000002906 -0.000003551 -0.000001624 25 6 -0.000002395 -0.000002058 -0.000001156 26 6 0.000000328 0.000000846 0.000000384 27 6 -0.000000750 -0.000000406 -0.000000247 28 6 -0.000000759 -0.000000180 -0.000000177 29 6 0.000000312 0.000001227 0.000000448 30 6 0.000001332 0.000002512 0.000001106 31 6 0.000001293 0.000002336 0.000001031 32 1 0.000005145 -0.000005166 -0.000000850 33 1 0.000005380 0.000000833 0.000001227 34 1 -0.000001008 -0.000000941 -0.000000484 35 1 -0.000000017 0.000003796 0.000001297 36 1 -0.000000143 0.000003478 0.000001170 37 1 -0.000000189 0.000000778 0.000000236 38 1 -0.000001035 -0.000001867 -0.000000828 39 1 -0.000003672 -0.000004754 -0.000002293 40 1 -0.000002845 -0.000002062 -0.000001228 41 1 -0.000001574 -0.000001512 -0.000000798 42 1 0.000000269 0.000001337 0.000000500 43 1 0.000002191 0.000003634 0.000001631 44 1 0.000003186 0.000001852 0.000001198 45 1 0.000002383 -0.000000007 0.000000413 46 1 -0.000003812 0.000001503 -0.000000166 47 1 -0.000003766 0.000004059 0.000000709 48 1 -0.000003099 0.000002949 0.000000445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006313 RMS 0.000002235 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 0.000000040 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 39 DE= 4.46D-11 DEPred=-1.46D-12 R=-3.06D+01 Trust test=-3.06D+01 RLast= 2.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00209 0.00235 0.00310 0.00347 0.00615 Eigenvalues --- 0.00863 0.01125 0.01363 0.01686 0.01781 Eigenvalues --- 0.01840 0.01882 0.01921 0.02111 0.02122 Eigenvalues --- 0.02183 0.02192 0.02227 0.02239 0.02241 Eigenvalues --- 0.02248 0.02256 0.02268 0.02271 0.02282 Eigenvalues --- 0.02297 0.02310 0.02316 0.02322 0.02538 Eigenvalues --- 0.02644 0.02706 0.02893 0.03857 0.04560 Eigenvalues --- 0.04964 0.05112 0.05366 0.05456 0.05624 Eigenvalues --- 0.05703 0.05894 0.06126 0.06510 0.06869 Eigenvalues --- 0.07430 0.08172 0.08383 0.09624 0.12806 Eigenvalues --- 0.15454 0.15761 0.15891 0.15904 0.15975 Eigenvalues --- 0.15998 0.16000 0.16002 0.16003 0.16007 Eigenvalues --- 0.16045 0.16092 0.16244 0.16798 0.17329 Eigenvalues --- 0.19013 0.19371 0.20453 0.22039 0.22205 Eigenvalues --- 0.22820 0.23002 0.23127 0.23846 0.23923 Eigenvalues --- 0.24367 0.24481 0.24607 0.24990 0.25010 Eigenvalues --- 0.25143 0.25610 0.25763 0.26011 0.26857 Eigenvalues --- 0.29458 0.29882 0.30847 0.31332 0.32162 Eigenvalues --- 0.33311 0.34267 0.34683 0.34943 0.35027 Eigenvalues --- 0.35097 0.35144 0.35325 0.35839 0.35944 Eigenvalues --- 0.35951 0.35992 0.36025 0.36060 0.36171 Eigenvalues --- 0.36371 0.36465 0.36517 0.36810 0.38077 Eigenvalues --- 0.39224 0.40330 0.41349 0.42304 0.42926 Eigenvalues --- 0.43313 0.43962 0.46115 0.46211 0.46720 Eigenvalues --- 0.47221 0.47533 0.47650 0.48049 0.48432 Eigenvalues --- 0.48885 0.49233 0.50116 0.52308 0.52839 Eigenvalues --- 0.53282 0.53688 0.54654 0.55973 0.60212 Eigenvalues --- 0.63984 0.67276 1.28510 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-4.09492177D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09335922D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004929 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 -0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65388 R6 1.83695 0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 -0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 -0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 -0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 -0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 -0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 -0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 -0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 -0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 -0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 -0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85596 0.00000 0.00000 -0.00000 -0.00000 1.85595 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12652 -0.00000 0.00000 -0.00000 -0.00000 2.12652 A5 2.23828 0.00000 0.00000 0.00000 0.00000 2.23828 A6 1.78433 0.00000 0.00000 0.00000 0.00000 1.78433 A7 1.78512 -0.00000 0.00000 0.00000 0.00000 1.78512 A8 1.95843 0.00000 0.00000 0.00000 0.00000 1.95843 A9 2.01205 -0.00000 0.00000 -0.00000 -0.00000 2.01205 A10 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A11 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A12 1.92748 0.00000 0.00000 0.00000 0.00000 1.92748 A13 2.13866 0.00000 0.00000 0.00000 0.00000 2.13866 A14 2.21698 -0.00000 0.00000 -0.00000 -0.00000 2.21698 A15 1.97194 -0.00000 0.00000 -0.00000 -0.00000 1.97194 A16 1.87898 0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.88470 0.00000 0.00000 0.00000 0.00000 1.88470 A18 1.93174 0.00000 0.00000 0.00000 0.00000 1.93174 A19 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A20 1.89888 -0.00000 0.00000 0.00000 0.00000 1.89888 A21 1.91452 -0.00000 0.00000 0.00000 0.00000 1.91452 A22 1.92787 -0.00000 0.00000 -0.00000 -0.00000 1.92787 A23 1.86674 0.00000 0.00000 -0.00000 -0.00000 1.86674 A24 1.90099 0.00000 0.00000 0.00000 0.00000 1.90099 A25 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A26 1.91438 -0.00000 0.00000 -0.00000 -0.00000 1.91438 A27 1.94144 -0.00000 0.00000 -0.00000 -0.00000 1.94144 A28 1.91691 0.00000 0.00000 0.00000 0.00000 1.91691 A29 1.87947 0.00000 0.00000 0.00000 0.00000 1.87947 A30 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A31 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A32 1.89700 -0.00000 0.00000 -0.00000 -0.00000 1.89700 A33 1.91786 -0.00000 0.00000 -0.00000 -0.00000 1.91786 A34 1.92685 -0.00000 0.00000 0.00000 0.00000 1.92685 A35 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A36 1.89886 0.00000 0.00000 0.00000 0.00000 1.89886 A37 1.89673 -0.00000 0.00000 0.00000 0.00000 1.89673 A38 1.89439 -0.00000 0.00000 -0.00000 -0.00000 1.89439 A39 1.98566 0.00000 0.00000 -0.00000 -0.00000 1.98566 A40 2.14989 0.00000 0.00000 -0.00000 -0.00000 2.14988 A41 2.14761 -0.00000 0.00000 0.00000 0.00000 2.14761 A42 1.92937 -0.00000 0.00000 0.00000 0.00000 1.92937 A43 2.10589 0.00000 0.00000 -0.00000 -0.00000 2.10588 A44 2.24779 0.00000 0.00000 0.00000 0.00000 2.24780 A45 1.98937 0.00000 0.00000 -0.00000 -0.00000 1.98937 A46 2.08545 -0.00000 0.00000 0.00000 0.00000 2.08545 A47 2.20833 0.00000 0.00000 0.00000 0.00000 2.20833 A48 2.11579 0.00000 0.00000 0.00000 0.00000 2.11579 A49 2.09186 -0.00000 0.00000 0.00000 0.00000 2.09186 A50 2.07553 -0.00000 0.00000 -0.00000 -0.00000 2.07553 A51 2.10838 -0.00000 0.00000 0.00000 0.00000 2.10838 A52 2.09833 0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07639 0.00000 0.00000 -0.00000 -0.00000 2.07639 A54 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A55 2.10031 -0.00000 0.00000 -0.00000 -0.00000 2.10031 A56 2.09266 0.00000 0.00000 0.00000 0.00000 2.09266 A57 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09549 -0.00000 0.00000 0.00000 0.00000 2.09549 A59 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09396 A60 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A61 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A62 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A63 2.10810 -0.00000 0.00000 0.00000 0.00000 2.10810 A64 2.08179 0.00000 0.00000 0.00000 0.00000 2.08179 A65 2.09327 0.00000 0.00000 -0.00000 -0.00000 2.09327 A66 2.10319 -0.00000 0.00000 -0.00000 -0.00000 2.10319 A67 2.13501 0.00000 0.00000 0.00000 0.00000 2.13501 A68 2.04497 0.00000 0.00000 0.00000 0.00000 2.04497 A69 2.08945 -0.00000 0.00000 -0.00000 -0.00000 2.08945 A70 2.09013 0.00000 0.00000 0.00000 0.00000 2.09013 A71 2.10361 0.00000 0.00000 -0.00000 -0.00000 2.10361 A72 2.06888 -0.00000 0.00000 -0.00000 -0.00000 2.06888 A73 2.07449 -0.00000 0.00000 0.00000 0.00000 2.07449 A74 2.13982 0.00000 0.00000 -0.00000 -0.00000 2.13982 A75 2.06295 -0.00000 0.00000 0.00000 0.00000 2.06295 A76 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A77 2.12099 0.00000 0.00000 -0.00000 -0.00000 2.12099 A78 2.07770 -0.00000 0.00000 -0.00000 -0.00000 2.07770 A79 2.12204 0.00000 0.00000 -0.00000 -0.00000 2.12204 A80 2.08344 -0.00000 0.00000 0.00000 0.00000 2.08344 A81 2.07417 0.00000 0.00000 -0.00000 -0.00000 2.07417 A82 2.05734 0.00000 0.00000 0.00000 0.00000 2.05734 A83 2.15148 -0.00000 0.00000 -0.00000 -0.00000 2.15148 A84 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 A85 3.14189 -0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D2 3.13329 -0.00000 0.00000 -0.00001 -0.00001 3.13328 D3 0.00539 0.00000 0.00000 0.00000 0.00000 0.00539 D4 -3.11981 0.00000 0.00000 -0.00000 -0.00000 -3.11981 D5 1.23306 0.00000 0.00000 -0.00001 -0.00001 1.23305 D6 -0.86259 -0.00000 0.00000 -0.00001 -0.00001 -0.86260 D7 -2.94505 0.00000 0.00000 -0.00001 -0.00001 -2.94506 D8 0.00640 -0.00000 0.00000 -0.00000 -0.00000 0.00640 D9 3.07635 -0.00000 0.00000 -0.00000 -0.00000 3.07635 D10 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00823 D11 -3.13780 0.00000 0.00000 0.00000 0.00000 -3.13780 D12 -3.07232 0.00000 0.00000 0.00000 0.00000 -3.07232 D13 0.08130 0.00000 0.00000 0.00000 0.00000 0.08130 D14 -1.35648 -0.00000 0.00000 0.00000 0.00000 -1.35647 D15 2.78833 0.00000 0.00000 0.00000 0.00000 2.78833 D16 0.74080 -0.00000 0.00000 0.00000 0.00000 0.74080 D17 1.69924 -0.00000 0.00000 -0.00000 -0.00000 1.69924 D18 -0.43914 -0.00000 0.00000 -0.00000 -0.00000 -0.43914 D19 -2.48667 -0.00000 0.00000 -0.00000 -0.00000 -2.48667 D20 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D21 3.13065 0.00000 0.00000 0.00000 0.00000 3.13065 D22 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D23 -3.13520 -0.00000 0.00000 -0.00000 -0.00000 -3.13520 D24 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D25 3.13490 -0.00000 0.00000 -0.00000 -0.00000 3.13490 D26 -0.00604 0.00000 0.00000 0.00000 0.00000 -0.00604 D27 -3.13898 0.00000 0.00000 0.00001 0.00001 -3.13897 D28 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D29 -3.13912 -0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13754 D85 0.00464 0.00000 0.00000 -0.00000 -0.00000 0.00464 D86 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D87 -3.12283 0.00000 0.00000 -0.00000 -0.00000 -3.12283 D88 0.01132 -0.00000 0.00000 -0.00000 -0.00000 0.01132 D89 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D90 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D91 0.00420 -0.00000 0.00000 -0.00000 -0.00000 0.00420 D92 -3.13501 -0.00000 0.00000 -0.00000 -0.00000 -3.13501 D93 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D94 0.00294 -0.00000 0.00000 -0.00000 -0.00000 0.00294 D95 -0.00192 -0.00000 0.00000 0.00000 0.00000 -0.00192 D96 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D97 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D98 -3.13377 -0.00000 0.00000 -0.00000 -0.00000 -3.13377 D99 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D100 0.00534 -0.00000 0.00000 0.00000 0.00000 0.00534 D101 3.13375 -0.00000 0.00000 -0.00000 -0.00000 3.13375 D102 -0.01043 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D103 -0.00195 -0.00000 0.00000 0.00000 0.00000 -0.00195 D104 3.13706 0.00000 0.00000 0.00000 0.00000 3.13706 D105 0.02911 0.00000 0.00000 0.00000 0.00000 0.02911 D106 -3.13400 0.00000 0.00000 0.00000 0.00000 -3.13400 D107 -3.11849 -0.00000 0.00000 -0.00000 -0.00000 -3.11849 D108 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D109 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D110 -0.00111 0.00000 0.00000 -0.00000 -0.00000 -0.00111 D111 0.00276 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D112 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D113 -3.13831 -0.00000 0.00000 -0.00000 -0.00000 -3.13831 D114 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00169 D115 0.00455 -0.00000 0.00000 0.00000 0.00000 0.00455 D116 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D117 -0.00481 -0.00000 0.00000 -0.00000 -0.00000 -0.00481 D118 3.13356 0.00000 0.00000 0.00000 0.00000 3.13356 D119 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D120 -0.00300 -0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12212 0.00000 0.00000 0.00000 0.00000 3.12212 D122 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D123 -0.01631 0.00000 0.00000 0.00000 0.00000 -0.01631 D124 -3.13658 -0.00000 0.00000 0.00000 0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000307 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.389170D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901847 8.101463 6.704201 2 9 0 -1.704621 11.027373 3.033247 3 9 0 2.317908 9.179425 -0.077778 4 8 0 1.178723 8.316904 4.486447 5 7 0 1.080409 11.284855 4.982746 6 7 0 2.362997 11.070273 5.339864 7 7 0 2.165397 13.019796 4.214695 8 7 0 -0.479054 7.325835 6.511566 9 7 0 3.573596 4.012784 12.031500 10 6 0 2.969518 12.137794 4.858354 11 6 0 0.983849 12.443666 4.310752 12 6 0 0.046631 10.313051 5.239231 13 6 0 0.063797 9.133623 4.237089 14 6 0 -1.256569 8.316979 4.394173 15 6 0 -1.258400 7.086951 3.485871 16 6 0 -1.425895 7.893484 5.822671 17 6 0 -2.170090 7.374644 8.070926 18 6 0 -0.876435 7.028210 7.795201 19 6 0 2.818881 4.523998 11.315293 20 6 0 0.069648 6.386336 8.713031 21 6 0 -0.206018 6.278538 10.080081 22 6 0 0.689017 5.667100 10.935955 23 6 0 1.889063 5.153223 10.434090 24 6 0 2.177885 5.258831 9.071005 25 6 0 1.273053 5.869990 8.223229 26 6 0 0.190194 9.631057 2.809689 27 6 0 1.219907 9.176775 1.992220 28 6 0 1.314249 9.633871 0.690916 29 6 0 0.417197 10.536729 0.151821 30 6 0 -0.612061 11.000286 0.959349 31 6 0 -0.703514 10.541402 2.257952 32 1 0 4.029071 12.287922 4.982869 33 1 0 0.047278 12.817217 3.931550 34 1 0 1.001543 7.861361 5.326692 35 1 0 -2.084782 8.971405 4.123444 36 1 0 -2.727165 7.231270 8.980367 37 1 0 -1.121378 6.686686 10.484303 38 1 0 0.469712 5.590243 11.990834 39 1 0 3.104919 4.861054 8.684503 40 1 0 1.490061 5.946684 7.168372 41 1 0 1.939312 8.473069 2.378990 42 1 0 0.526699 10.868995 -0.869546 43 1 0 -1.338840 11.711826 0.596619 44 1 0 -0.907925 10.830803 5.206125 45 1 0 0.197128 9.919350 6.241629 46 1 0 -0.406022 6.452286 3.720471 47 1 0 -2.172339 6.512844 3.626482 48 1 0 -1.194046 7.384748 2.440864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844606 0.000000 3 F 8.625722 5.410557 0.000000 4 O 4.649290 4.215698 4.782660 0.000000 5 N 5.381056 3.409287 5.618999 3.010767 0.000000 6 N 6.196275 4.676305 5.738309 3.116386 1.348558 7 N 7.487630 4.510278 5.761687 4.812958 2.185662 8 N 2.551202 5.225141 7.394474 2.798490 4.521400 9 N 9.328920 12.571100 13.225186 9.010476 10.429953 10 C 7.360167 5.139224 5.791541 4.236091 2.076466 11 C 6.299362 3.296327 5.629758 4.135095 1.343035 12 C 3.966205 2.905771 5.891892 2.415144 1.441834 13 C 3.993375 2.857066 4.868387 1.404375 2.493452 14 C 2.844226 3.065795 5.789563 2.437040 3.823110 15 C 3.753372 3.991353 5.465164 2.907492 5.033196 16 C 1.731700 4.204739 7.105280 2.957839 4.299817 17 C 1.712212 6.239976 9.476325 4.995087 5.949147 18 C 2.538591 6.273388 8.764437 4.102714 5.464263 19 C 8.172340 11.460725 12.317713 7.981816 9.425106 20 C 3.975781 7.546337 9.493911 4.777149 6.239564 21 C 4.689042 8.628737 10.861282 6.112379 7.259540 22 C 6.060376 9.844532 11.674418 6.989809 8.194697 23 C 6.749593 10.109039 11.264705 6.774062 8.244270 24 C 6.283788 9.208933 9.954441 5.600741 7.364189 25 C 4.971590 7.899434 8.997267 4.467642 6.313368 26 C 5.202653 2.364317 3.615052 2.348555 2.872231 27 C 6.352001 3.614043 2.343183 2.638606 3.661517 28 C 7.502222 4.067178 1.343407 4.019804 4.604371 29 C 7.738234 3.611850 2.346847 4.929151 4.933293 30 C 6.830053 2.344243 3.602206 4.779945 4.374147 31 C 5.527668 1.356269 4.054578 3.668433 3.340600 32 H 8.278106 6.185889 6.180694 4.913237 3.114602 33 H 6.214762 2.660759 5.870605 4.673425 2.126148 34 H 4.146279 4.754666 5.716503 0.972072 3.441632 35 H 2.843361 2.357977 6.089107 3.348225 4.013588 36 H 2.443088 7.129111 10.549790 6.052262 6.849098 37 H 4.411443 8.642914 11.384199 6.627394 7.500543 38 H 6.754415 10.701797 12.725937 8.015809 9.050683 39 H 7.106552 9.648412 9.800270 5.768605 7.685498 40 H 4.913998 7.288254 7.977633 3.592713 5.782806 41 H 6.502489 4.497862 2.584180 2.245942 3.927264 42 H 8.762181 4.498407 2.586498 5.968666 5.893120 43 H 7.265004 2.557231 4.498852 5.744074 5.027244 44 H 3.697196 2.322662 6.407236 3.345404 2.051715 45 H 3.622476 3.890768 6.706721 2.571387 2.056593 46 H 4.225112 4.805211 5.411449 2.564164 5.211194 47 H 3.539526 4.577298 6.402696 3.901768 5.932277 48 H 4.648259 3.725630 4.679556 3.268541 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844682 6.685052 0.000000 9 N 9.800596 12.008818 7.607230 0.000000 10 C 1.318834 1.356036 6.146602 10.855170 0.000000 11 C 2.201665 1.318032 5.759849 11.721625 2.082381 12 C 2.439070 3.586825 3.289170 9.913009 3.466703 13 C 3.202037 4.418095 2.955678 9.964663 4.225426 14 C 4.645020 5.818809 2.463788 10.009263 5.716109 15 C 5.693739 6.888557 3.133572 10.287199 6.728300 16 C 4.967976 6.462355 1.301272 8.865906 6.185769 17 C 6.454862 8.095350 2.300780 7.744557 7.708683 18 C 5.732440 7.613925 1.376304 6.844106 7.037349 19 C 8.875094 11.091623 6.465482 1.159261 9.984220 20 C 6.211036 8.284321 2.455643 5.378069 7.506468 21 C 7.213197 9.245048 3.729032 4.819456 8.466484 22 C 7.956929 10.070609 4.867341 3.501110 9.165578 23 C 7.822226 10.031959 5.070938 2.586497 9.002247 24 C 6.908584 9.155133 4.228777 3.502166 8.105137 25 C 6.045223 8.245262 2.849413 4.821269 7.313396 26 C 3.632382 4.166416 4.412011 11.316104 4.266779 27 C 4.012319 4.538959 5.170777 11.532293 4.476996 28 C 4.977533 4.960439 6.513288 12.857297 5.135863 29 C 5.566561 5.072353 7.180492 13.915871 5.588309 30 C 5.295732 4.731804 6.659309 13.745451 5.415152 31 C 4.379654 4.266371 5.336992 12.507548 4.775115 32 H 2.094259 2.144530 6.876221 10.879732 1.077355 33 H 3.224549 2.146541 6.090056 12.472455 3.140075 34 H 3.485806 5.403753 1.970503 8.147480 4.730766 35 H 5.066326 5.870419 3.315024 10.915241 6.009332 36 H 7.341726 8.952978 3.340348 7.705040 8.574215 37 H 7.604074 9.498376 4.074768 5.620174 8.837495 38 H 8.823302 10.887697 5.825360 3.481972 9.999587 39 H 7.091647 9.350238 4.862269 3.484480 8.222452 40 H 5.509684 7.694751 2.492161 5.633036 6.771619 41 H 3.961282 4.908529 4.923700 10.758065 4.542993 42 H 6.478370 5.758540 8.249020 14.924081 6.355003 43 H 6.050914 5.203935 7.413686 14.634335 6.075013 44 H 3.282402 3.901273 3.764692 10.637441 4.106548 45 H 2.613195 4.194676 2.693772 8.933681 3.810655 46 H 5.622784 7.070264 2.925514 9.532142 6.709252 47 H 6.653954 7.842344 3.442656 10.483816 7.719862 48 H 5.885563 6.796036 4.133437 11.228573 6.765425 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436321 1.547783 0.000000 14 C 4.696378 2.529180 1.560432 0.000000 15 C 5.865365 3.896806 2.549785 1.529047 0.000000 16 C 5.366276 2.891891 2.504236 1.499542 2.477738 17 C 7.055581 4.643983 4.773109 3.903976 4.683661 18 C 6.702925 4.263239 4.239925 3.656832 4.326624 19 C 10.730893 8.838384 8.884824 8.882449 9.191997 20 C 7.543677 5.242795 5.251826 4.913123 5.438546 21 C 8.527001 6.306738 6.508830 6.130942 6.726414 22 C 9.481671 7.379037 7.568520 7.321344 7.830209 23 C 9.563746 7.550161 7.588017 7.508991 7.869153 24 C 8.701010 6.691029 6.546000 6.559002 6.807628 25 C 7.655347 5.490824 5.291778 5.200809 5.507433 26 C 3.285399 2.527529 1.516868 2.516051 3.004684 27 C 4.012965 3.634663 2.525448 3.555497 3.569365 28 C 4.594271 4.770252 3.793312 4.696532 4.573521 29 C 4.610228 5.105790 4.333937 5.072113 5.081780 30 C 3.982734 4.384468 3.832074 4.406080 4.702686 31 C 3.267994 3.082675 2.547075 3.133268 3.707953 32 H 3.122399 4.452602 5.121443 6.637238 7.566271 33 H 1.077265 2.825045 3.696281 4.708097 5.894012 34 H 4.693609 2.632544 1.919702 2.485206 3.015904 35 H 4.637691 2.754617 2.157689 1.089726 2.154199 36 H 7.921237 5.584569 5.822981 4.937063 5.689252 37 H 8.699858 6.482711 6.813209 6.306014 7.011208 38 H 10.306183 8.250336 8.534686 8.253751 8.806867 39 H 9.006922 7.137737 6.876246 7.026588 7.142755 40 H 7.115688 4.987006 4.558862 4.567106 4.734455 41 H 4.517771 3.892140 2.721474 3.781399 3.656757 42 H 5.433605 6.152780 5.413272 6.115518 6.038219 43 H 4.441312 5.042812 4.676275 5.094425 5.453780 44 H 2.642315 1.086435 2.182589 2.664606 4.135037 45 H 3.274047 1.087406 2.157157 2.844982 4.211324 46 H 6.178738 4.173372 2.770775 2.157402 1.088295 47 H 6.753102 4.686828 3.498804 2.163998 1.088418 48 H 5.816559 4.236165 2.804846 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598631 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713989 3.015913 2.496426 3.708662 1.398727 22 C 5.964504 4.393016 3.763987 2.446815 2.417087 23 C 6.305804 5.195765 4.257616 1.427237 2.791573 24 C 5.520897 4.937783 3.753298 2.446974 2.417453 25 C 4.140233 3.760640 2.478907 3.709735 1.398107 26 C 3.835227 6.192169 5.724321 10.263399 6.737374 27 C 4.829022 7.189605 6.533419 10.541572 7.367425 28 C 6.072252 8.468132 7.877780 11.884952 8.743560 29 C 6.522444 8.910952 8.509080 12.905198 9.520550 30 C 5.828074 8.133097 7.910509 12.686971 9.048362 31 C 4.498947 6.780109 6.559996 11.430304 7.715595 32 H 7.054998 8.491525 7.722549 10.091713 8.026198 33 H 5.476287 7.188376 7.020943 11.444603 8.013694 34 H 2.477798 4.222199 3.211616 7.092534 3.809386 35 H 2.117408 4.259053 4.326420 9.774867 5.691086 36 H 3.478919 1.076091 2.207046 6.598471 2.933861 37 H 4.824925 2.719829 2.721746 4.570931 2.155495 38 H 6.851604 5.051566 4.634997 2.666802 3.396735 39 H 6.157434 5.875400 4.619373 2.667673 3.397083 40 H 3.755495 4.031176 2.676363 4.581130 2.144025 41 H 4.849688 7.105762 6.273068 9.809501 6.926050 42 H 7.579713 9.970717 9.581141 13.927792 10.589094 43 H 6.472939 8.681440 8.600562 13.558816 9.809222 44 H 3.045696 4.663173 4.600437 9.538701 5.745201 45 H 2.629422 3.927541 3.453232 7.856556 4.313498 46 H 2.745257 4.784259 4.142029 8.473465 5.015603 47 H 2.699369 4.527227 4.395815 9.380064 5.560170 48 H 3.427709 5.714050 5.375586 10.151008 6.475634 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782270 2.421044 1.397344 0.000000 25 C 2.408829 2.782291 2.404397 1.382375 0.000000 26 C 8.015920 9.055274 9.003813 7.891221 6.680168 27 C 8.708991 9.622373 9.375601 8.147220 7.054299 28 C 10.085925 11.003954 10.739462 9.492772 8.420465 29 C 10.820856 11.835739 11.699298 10.512282 9.362616 30 C 10.278498 11.387201 11.411156 10.322164 9.090520 31 C 8.922176 10.050159 10.129322 9.089868 7.830290 32 H 8.945962 9.509494 9.230351 8.339536 7.699703 33 H 8.979026 10.029840 10.218219 9.385237 8.257421 34 H 5.153468 6.031275 5.848693 4.709227 3.525508 35 H 6.801677 8.063665 8.378198 7.512116 6.140201 36 H 2.910885 4.235711 5.266987 5.287556 4.292794 37 H 1.080678 2.126282 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398984 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384331 2.136880 1.079676 41 H 8.290066 9.091664 8.712550 7.427739 6.432344 42 H 11.895524 12.901780 12.739634 11.533209 10.403156 43 H 10.988174 12.147131 12.256038 11.217117 9.955613 44 H 6.706060 7.876866 8.209122 7.450261 6.202359 45 H 5.305822 6.352974 6.569272 5.800793 4.634833 46 H 6.365126 7.340221 7.213020 6.060456 4.840784 47 H 6.750575 7.895001 8.042828 7.080949 5.780491 48 H 7.781873 8.869206 8.853074 7.736163 6.466593 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380328 32 H 5.149623 5.149234 5.730192 6.281029 6.275892 33 H 3.380919 4.288225 4.715996 4.429878 3.545412 34 H 3.182047 3.591198 4.972926 5.854771 5.615181 35 H 2.708618 3.937672 4.875912 4.948124 4.036925 36 H 7.235139 8.258242 9.529979 9.937620 9.111305 37 H 8.324016 9.154104 10.513258 11.133294 10.468586 38 H 10.034926 10.648863 12.031306 12.830928 12.334199 39 H 8.109378 8.183237 9.480702 10.594518 10.544388 40 H 5.853408 6.107292 7.455446 8.452901 8.277063 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400768 3.862819 3.371302 2.159251 1.079847 44 H 2.896232 4.194360 5.172795 5.233394 4.260441 45 H 3.444035 4.433393 5.669204 6.124978 5.452127 46 H 3.359998 3.612940 4.718052 5.485949 5.324524 47 H 3.996494 4.612447 5.524006 5.913596 5.448413 48 H 2.664218 3.039706 3.796368 4.215544 3.950406 31 32 33 34 35 31 C 0.000000 32 H 5.733485 0.000000 33 H 2.923004 4.152120 0.000000 34 H 4.416674 5.373880 5.236178 0.000000 35 H 2.802295 7.008359 4.401452 3.493624 0.000000 36 H 7.761637 9.337903 8.024393 5.258290 5.199079 37 H 9.094300 9.389715 9.049184 5.699790 6.827050 38 H 10.982688 10.326642 10.833267 7.060567 8.936080 39 H 9.384619 8.349523 9.759112 4.970003 8.039356 40 H 7.073572 7.171770 7.730644 2.701188 5.585698 41 H 3.358152 5.069554 4.986167 3.153180 4.414158 42 H 3.376682 6.966400 5.203455 6.903963 5.945640 43 H 2.129215 6.955971 3.776900 6.532769 4.528226 44 H 2.969387 5.152375 2.546133 3.532449 2.452458 45 H 4.131318 4.677435 3.708983 2.391551 3.254600 46 H 4.352969 7.437631 6.384543 2.558648 3.053945 47 H 4.501067 8.581887 6.690657 3.844833 2.509812 48 H 3.199773 7.601569 5.768427 3.657291 2.478299 36 37 38 39 40 36 H 0.000000 37 H 2.266483 0.000000 38 H 4.687846 2.450182 0.000000 39 H 6.302274 4.943056 4.290438 0.000000 40 H 4.766391 4.285163 4.942096 2.466782 0.000000 41 H 8.179012 8.846190 10.141891 7.359673 5.433472 42 H 10.992791 12.211378 13.901721 11.576806 9.474457 43 H 9.606772 11.093494 13.060351 11.493213 9.188443 44 H 5.523692 6.714047 8.682951 7.989990 5.784062 45 H 4.824722 5.494439 7.202002 6.325286 4.279323 46 H 5.801812 6.805593 8.361156 6.284930 3.967214 47 H 5.430291 6.940061 8.820092 7.494094 5.126275 48 H 6.718565 8.074001 9.858513 7.989566 5.623325 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653854 6.242866 4.712688 0.000000 45 H 4.477378 7.181870 6.118685 1.767529 0.000000 46 H 3.373978 6.437821 6.188002 4.650858 4.329037 47 H 4.722752 6.817266 6.074883 4.768520 4.904860 48 H 3.317560 5.104875 4.705934 4.427621 4.775499 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390042 0.0703935 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4043148610 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3644697139 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000025 -0.000017 0.000022 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= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 31. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1711 1594. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 203. Iteration 1 A^-1*A deviation from orthogonality is 3.39D-15 for 1304 830. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000029 0.000004239 0.000001431 2 9 0.000002391 0.000003556 0.000001645 3 9 -0.000001752 -0.000001425 -0.000000816 4 8 -0.000000807 -0.000000951 -0.000000372 5 7 0.000003762 -0.000000859 0.000000333 6 7 0.000003679 -0.000002950 -0.000000275 7 7 0.000005743 -0.000002299 0.000000264 8 7 -0.000001172 0.000000866 0.000000120 9 7 -0.000003278 -0.000006290 -0.000002748 10 6 0.000004787 -0.000003682 -0.000000395 11 6 0.000005082 -0.000000543 0.000000657 12 6 0.000002442 0.000000369 0.000000561 13 6 0.000000367 0.000000779 0.000000274 14 6 -0.000000785 0.000002540 0.000000758 15 6 -0.000003000 0.000002785 0.000000451 16 6 -0.000000850 0.000002487 0.000000642 17 6 -0.000000325 0.000003020 0.000000942 18 6 -0.000001061 0.000001020 0.000000229 19 6 -0.000002784 -0.000005120 -0.000002161 20 6 -0.000001460 -0.000000440 -0.000000352 21 6 -0.000000966 -0.000000399 -0.000000375 22 6 -0.000001415 -0.000001852 -0.000000919 23 6 -0.000002444 -0.000003463 -0.000001590 24 6 -0.000002957 -0.000003565 -0.000001810 25 6 -0.000002441 -0.000002056 -0.000001122 26 6 0.000000281 0.000000885 0.000000295 27 6 -0.000000751 -0.000000380 -0.000000273 28 6 -0.000000774 -0.000000183 -0.000000158 29 6 0.000000305 0.000001245 0.000000453 30 6 0.000001357 0.000002484 0.000001098 31 6 0.000001339 0.000002259 0.000001004 32 1 0.000005145 -0.000005158 -0.000000834 33 1 0.000005419 0.000000783 0.000001241 34 1 -0.000001024 -0.000000890 -0.000000545 35 1 -0.000000014 0.000003814 0.000001294 36 1 -0.000000092 0.000003483 0.000001166 37 1 -0.000000166 0.000000853 0.000000240 38 1 -0.000000999 -0.000001848 -0.000000797 39 1 -0.000003661 -0.000004810 -0.000002279 40 1 -0.000002874 -0.000002110 -0.000001214 41 1 -0.000001578 -0.000001492 -0.000000797 42 1 0.000000274 0.000001336 0.000000508 43 1 0.000002184 0.000003637 0.000001630 44 1 0.000003167 0.000001845 0.000001181 45 1 0.000002390 -0.000000012 0.000000427 46 1 -0.000003834 0.000001500 -0.000000177 47 1 -0.000003787 0.000004043 0.000000706 48 1 -0.000003091 0.000002949 0.000000459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006290 RMS 0.000002236 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 0.000000045 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 40 DE= -2.00D-11 DEPred=-2.39D-11 R= 8.37D-01 Trust test= 8.37D-01 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00211 0.00267 0.00301 0.00352 0.00612 Eigenvalues --- 0.00861 0.01126 0.01364 0.01686 0.01781 Eigenvalues --- 0.01841 0.01883 0.01922 0.02111 0.02122 Eigenvalues --- 0.02183 0.02192 0.02228 0.02237 0.02241 Eigenvalues --- 0.02248 0.02256 0.02268 0.02271 0.02282 Eigenvalues --- 0.02298 0.02310 0.02316 0.02323 0.02538 Eigenvalues --- 0.02635 0.02706 0.02906 0.03856 0.04552 Eigenvalues --- 0.04969 0.05090 0.05371 0.05444 0.05623 Eigenvalues --- 0.05703 0.05901 0.06101 0.06509 0.06847 Eigenvalues --- 0.07429 0.08071 0.08350 0.09620 0.12802 Eigenvalues --- 0.15456 0.15764 0.15869 0.15901 0.15975 Eigenvalues --- 0.15998 0.16000 0.16002 0.16003 0.16007 Eigenvalues --- 0.16045 0.16082 0.16238 0.16785 0.17331 Eigenvalues --- 0.19024 0.19361 0.20534 0.22041 0.22209 Eigenvalues --- 0.22832 0.22993 0.23133 0.23857 0.23925 Eigenvalues --- 0.24429 0.24499 0.24609 0.24990 0.25008 Eigenvalues --- 0.25146 0.25630 0.25767 0.25950 0.26874 Eigenvalues --- 0.29439 0.29856 0.30816 0.31303 0.32186 Eigenvalues --- 0.33338 0.34288 0.34670 0.34944 0.35029 Eigenvalues --- 0.35097 0.35142 0.35321 0.35839 0.35943 Eigenvalues --- 0.35951 0.35992 0.36025 0.36061 0.36173 Eigenvalues --- 0.36371 0.36468 0.36516 0.36823 0.38067 Eigenvalues --- 0.39227 0.40345 0.41372 0.42305 0.42925 Eigenvalues --- 0.43269 0.43908 0.46112 0.46212 0.46708 Eigenvalues --- 0.47213 0.47539 0.47641 0.48044 0.48420 Eigenvalues --- 0.48875 0.49223 0.50088 0.52335 0.52836 Eigenvalues --- 0.53295 0.53696 0.54647 0.55954 0.60218 Eigenvalues --- 0.63886 0.67296 1.28511 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-5.26504995D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.10776656D-03 Quartic linear search produced a step of -0.26578. Iteration 1 RMS(Cart)= 0.00001262 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 -0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 0.00000 0.00000 -0.00000 0.00000 3.23561 R3 2.56298 0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 0.00000 -0.00000 0.00000 -0.00000 2.53867 R5 2.65388 -0.00000 -0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 -0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 0.00000 -0.00000 0.00000 0.00000 2.54841 R8 2.53797 0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 0.00000 -0.00000 0.00000 -0.00000 2.72467 R10 2.49224 -0.00000 -0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 -0.00000 0.00000 2.56254 R12 2.49072 -0.00000 -0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 0.00000 -0.00000 0.00000 -0.00000 2.60084 R15 2.19069 -0.00000 -0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 -0.00000 -0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 -0.00000 -0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 0.00000 -0.00000 0.00000 -0.00000 2.88948 R24 2.83372 -0.00000 -0.00000 0.00000 -0.00000 2.83372 R25 2.05928 0.00000 -0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 -0.00000 -0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 -0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 -0.00000 -0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 -0.00000 0.00000 -0.00000 0.00000 2.03352 R31 2.77055 -0.00000 -0.00000 0.00000 -0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 -0.00000 -0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.195834D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901842 8.101469 6.704202 2 9 0 -1.704623 11.027367 3.033245 3 9 0 2.317916 9.179434 -0.077776 4 8 0 1.178725 8.316904 4.486448 5 7 0 1.080403 11.284856 4.982749 6 7 0 2.362991 11.070276 5.339867 7 7 0 2.165386 13.019802 4.214703 8 7 0 -0.479054 7.325829 6.511563 9 7 0 3.573592 4.012776 12.031498 10 6 0 2.969509 12.137801 4.858359 11 6 0 0.983839 12.443668 4.310757 12 6 0 0.046628 10.313048 5.239231 13 6 0 0.063798 9.133621 4.237088 14 6 0 -1.256567 8.316975 4.394170 15 6 0 -1.258396 7.086946 3.485869 16 6 0 -1.425894 7.893481 5.822668 17 6 0 -2.170084 7.374655 8.070928 18 6 0 -0.876433 7.028212 7.795200 19 6 0 2.818879 4.523992 11.315291 20 6 0 0.069649 6.386337 8.713030 21 6 0 -0.206007 6.278558 10.080083 22 6 0 0.689027 5.667118 10.935957 23 6 0 1.889062 5.153219 10.434088 24 6 0 2.177875 5.258808 9.071000 25 6 0 1.273044 5.869969 8.223224 26 6 0 0.190195 9.631057 2.809688 27 6 0 1.219911 9.176778 1.992221 28 6 0 1.314254 9.633875 0.690918 29 6 0 0.417201 10.536732 0.151822 30 6 0 -0.612060 11.000286 0.959349 31 6 0 -0.703513 10.541400 2.257951 32 1 0 4.029061 12.287932 4.982875 33 1 0 0.047267 12.817217 3.931555 34 1 0 1.001544 7.861360 5.326692 35 1 0 -2.084781 8.971399 4.123440 36 1 0 -2.727157 7.231288 8.980372 37 1 0 -1.121359 6.686724 10.484307 38 1 0 0.469729 5.590277 11.990839 39 1 0 3.104900 4.861014 8.684495 40 1 0 1.490044 5.946649 7.168364 41 1 0 1.939318 8.473073 2.378991 42 1 0 0.526703 10.868999 -0.869545 43 1 0 -1.338840 11.711824 0.596618 44 1 0 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6.239969 9.476326 4.995083 5.949134 18 C 2.538591 6.273385 8.764438 4.102712 5.464257 19 C 8.172340 11.460726 12.317714 7.981816 9.425109 20 C 3.975781 7.546335 9.493912 4.777148 6.239561 21 C 4.689041 8.628729 10.861278 6.112372 7.259524 22 C 6.060376 9.844526 11.674415 6.989803 8.194684 23 C 6.749592 10.109039 11.264706 6.774061 8.244271 24 C 6.283787 9.208938 9.954447 5.600747 7.364203 25 C 4.971589 7.899439 8.997273 4.467649 6.313382 26 C 5.202651 2.364317 3.615052 2.348555 2.872232 27 C 6.352000 3.614043 2.343183 2.638607 3.661517 28 C 7.502222 4.067178 1.343407 4.019805 4.604371 29 C 7.738232 3.611850 2.346847 4.929152 4.933293 30 C 6.830050 2.344242 3.602206 4.779945 4.374147 31 C 5.527663 1.356269 4.054578 3.668434 3.340600 32 H 8.278095 6.185888 6.180694 4.913239 3.114602 33 H 6.214748 2.660760 5.870609 4.673427 2.126148 34 H 4.146277 4.754665 5.716504 0.972072 3.441634 35 H 2.843361 2.357976 6.089107 3.348225 4.013587 36 H 2.443088 7.129103 10.549790 6.052258 6.849082 37 H 4.411443 8.642900 11.384192 6.627382 7.500515 38 H 6.754415 10.701787 12.725931 8.015801 9.050662 39 H 7.106551 9.648423 9.800280 5.768616 7.685523 40 H 4.913997 7.288265 7.977644 3.592729 5.782834 41 H 6.502489 4.497862 2.584180 2.245943 3.927265 42 H 8.762179 4.498407 2.586498 5.968667 5.893120 43 H 7.264999 2.557231 4.498852 5.744075 5.027244 44 H 3.697182 2.322662 6.407236 3.345404 2.051715 45 H 3.622464 3.890768 6.706721 2.571386 2.056593 46 H 4.225117 4.805212 5.411455 2.564165 5.211196 47 H 3.539535 4.577297 6.402701 3.901768 5.932278 48 H 4.648264 3.725631 4.679560 3.268541 5.181232 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844685 6.685054 0.000000 9 N 9.800601 12.008823 7.607230 0.000000 10 C 1.318834 1.356036 6.146604 10.855177 0.000000 11 C 2.201665 1.318032 5.759850 11.721629 2.082381 12 C 2.439070 3.586825 3.289170 9.913011 3.466703 13 C 3.202037 4.418096 2.955678 9.964664 4.225427 14 C 4.645020 5.818810 2.463787 10.009263 5.716109 15 C 5.693739 6.888559 3.133570 10.287196 6.728302 16 C 4.967974 6.462353 1.301272 8.865906 6.185767 17 C 6.454849 8.095336 2.300780 7.744556 7.708669 18 C 5.732435 7.613919 1.376304 6.844106 7.037344 19 C 8.875098 11.091627 6.465482 1.159261 9.984225 20 C 6.211033 8.284318 2.455643 5.378069 7.506465 21 C 7.213180 9.245029 3.729031 4.819456 8.466465 22 C 7.956915 10.070594 4.867341 3.501111 9.165563 23 C 7.822229 10.031960 5.070938 2.586498 9.002250 24 C 6.908602 9.155151 4.228778 3.502167 8.105157 25 C 6.045240 8.245279 2.849414 4.821269 7.313414 26 C 3.632382 4.166418 4.412011 11.316105 4.266780 27 C 4.012319 4.538962 5.170778 11.532294 4.476997 28 C 4.977532 4.960442 6.513289 12.857298 5.135862 29 C 5.566559 5.072355 7.180492 13.915873 5.588309 30 C 5.295731 4.731805 6.659309 13.745452 5.415151 31 C 4.379654 4.266373 5.336993 12.507549 4.775114 32 H 2.094259 2.144530 6.876223 10.879740 1.077355 33 H 3.224549 2.146541 6.090057 12.472458 3.140075 34 H 3.485808 5.403755 1.970503 8.147481 4.730769 35 H 5.066325 5.870418 3.315025 10.915242 6.009330 36 H 7.341710 8.952959 3.340348 7.705039 8.574198 37 H 7.604044 9.498343 4.074766 5.620174 8.837462 38 H 8.823280 10.887672 5.825359 3.481972 9.999562 39 H 7.091679 9.350270 4.862271 3.484480 8.222486 40 H 5.509718 7.694783 2.492163 5.633037 6.771654 41 H 3.961281 4.908531 4.923701 10.758066 4.542993 42 H 6.478369 5.758542 8.249021 14.924082 6.355001 43 H 6.050913 5.203935 7.413687 14.634336 6.075012 44 H 3.282402 3.901272 3.764692 10.637443 4.106548 45 H 2.613195 4.194676 2.693773 8.933683 3.810655 46 H 5.622786 7.070268 2.925511 9.532138 6.709255 47 H 6.653955 7.842346 3.442653 10.483812 7.719863 48 H 5.885564 6.796039 4.133435 11.228570 6.765427 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436322 1.547783 0.000000 14 C 4.696378 2.529180 1.560433 0.000000 15 C 5.865366 3.896806 2.549785 1.529047 0.000000 16 C 5.366273 2.891889 2.504235 1.499542 2.477738 17 C 7.055566 4.643972 4.773104 3.903977 4.683666 18 C 6.702919 4.263234 4.239923 3.656832 4.326625 19 C 10.730896 8.838385 8.884825 8.882449 9.191994 20 C 7.543674 5.242792 5.251825 4.913122 5.438545 21 C 8.526983 6.306725 6.508823 6.130940 6.726417 22 C 9.481657 7.379026 7.568514 7.321343 7.830210 23 C 9.563747 7.550161 7.588017 7.508991 7.869151 24 C 8.701025 6.691039 6.546006 6.559002 6.807623 25 C 7.655361 5.490834 5.291785 5.200810 5.507428 26 C 3.285401 2.527529 1.516868 2.516052 3.004685 27 C 4.012967 3.634663 2.525448 3.555498 3.569368 28 C 4.594273 4.770252 3.793312 4.696534 4.573525 29 C 4.610230 5.105790 4.333937 5.072114 5.081783 30 C 3.982736 4.384468 3.832074 4.406080 4.702688 31 C 3.267996 3.082675 2.547075 3.133268 3.707955 32 H 3.122398 4.452602 5.121444 6.637239 7.566273 33 H 1.077265 2.825045 3.696282 4.708097 5.894013 34 H 4.693611 2.632544 1.919701 2.485206 3.015903 35 H 4.637689 2.754616 2.157689 1.089726 2.154199 36 H 7.921218 5.584556 5.822976 4.937064 5.689258 37 H 8.699827 6.482688 6.813197 6.306011 7.011213 38 H 10.306160 8.250321 8.534678 8.253749 8.806870 39 H 9.006949 7.137755 6.876257 7.026589 7.142748 40 H 7.115716 4.987028 4.558876 4.567108 4.734445 41 H 4.517773 3.892140 2.721474 3.781401 3.656761 42 H 5.433607 6.152780 5.413272 6.115519 6.038223 43 H 4.441313 5.042812 4.676275 5.094425 5.453782 44 H 2.642314 1.086435 2.182589 2.664605 4.135036 45 H 3.274047 1.087406 2.157157 2.844981 4.211323 46 H 6.178741 4.173372 2.770776 2.157402 1.088295 47 H 6.753103 4.686827 3.498804 2.163998 1.088418 48 H 5.816562 4.236165 2.804846 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598630 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713988 3.015913 2.496426 3.708662 1.398727 22 C 5.964504 4.393016 3.763987 2.446815 2.417087 23 C 6.305803 5.195764 4.257615 1.427237 2.791573 24 C 5.520897 4.937782 3.753298 2.446975 2.417452 25 C 4.140234 3.760639 2.478907 3.709735 1.398107 26 C 3.835227 6.192166 5.724319 10.263400 6.737373 27 C 4.829023 7.189604 6.533419 10.541573 7.367425 28 C 6.072252 8.468132 7.877780 11.884953 8.743560 29 C 6.522444 8.910950 8.509080 12.905199 9.520550 30 C 5.828073 8.133093 7.910507 12.686972 9.048361 31 C 4.498947 6.780104 6.559994 11.430305 7.715594 32 H 7.054997 8.491511 7.722545 10.091719 8.026196 33 H 5.476284 7.188362 7.020937 11.444604 8.013690 34 H 2.477797 4.222196 3.211614 7.092535 3.809384 35 H 2.117408 4.259053 4.326419 9.774867 5.691086 36 H 3.478919 1.076091 2.207046 6.598470 2.933861 37 H 4.824923 2.719830 2.721746 4.570931 2.155494 38 H 6.851603 5.051566 4.634997 2.666802 3.396735 39 H 6.157435 5.875399 4.619373 2.667673 3.397083 40 H 3.755496 4.031174 2.676363 4.581131 2.144025 41 H 4.849689 7.105762 6.273069 9.809502 6.926051 42 H 7.579714 9.970716 9.581140 13.927793 10.589094 43 H 6.472938 8.681435 8.600560 13.558817 9.809220 44 H 3.045692 4.663160 4.600431 9.538702 5.745197 45 H 2.629419 3.927527 3.453226 7.856558 4.313495 46 H 2.745257 4.784264 4.142029 8.473462 5.015602 47 H 2.699370 4.527236 4.395817 9.380061 5.560171 48 H 3.427709 5.714054 5.375587 10.151005 6.475633 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397344 0.000000 25 C 2.408830 2.782291 2.404397 1.382375 0.000000 26 C 8.015914 9.055269 9.003813 7.891226 6.680174 27 C 8.708986 9.622368 9.375602 8.147226 7.054305 28 C 10.085920 11.003950 10.739462 9.492778 8.420471 29 C 10.820851 11.835735 11.699299 10.512288 9.362622 30 C 10.278492 11.387195 11.411156 10.322169 9.090525 31 C 8.922169 10.050154 10.129322 9.089874 7.830296 32 H 8.945943 9.509479 9.230354 8.339558 7.699723 33 H 8.979009 10.029826 10.218219 9.385250 8.257433 34 H 5.153462 6.031270 5.848693 4.709232 3.525514 35 H 6.801675 8.063664 8.378198 7.512117 6.140202 36 H 2.910886 4.235711 5.266985 5.287553 4.292792 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398984 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384331 2.136880 1.079676 41 H 8.290062 9.091660 8.712551 7.427744 6.432350 42 H 11.895519 12.901775 12.739634 11.533215 10.403162 43 H 10.988167 12.147125 12.256038 11.217123 9.955618 44 H 6.706047 7.876855 8.209121 7.450270 6.202367 45 H 5.305807 6.352963 6.569273 5.800804 4.634845 46 H 6.365128 7.340222 7.213017 6.060449 4.840778 47 H 6.750581 7.895005 8.042826 7.080941 5.780483 48 H 7.781874 8.869207 8.853072 7.736158 6.466588 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380328 32 H 5.149623 5.149235 5.730192 6.281028 6.275891 33 H 3.380922 4.288229 4.716000 4.429881 3.545414 34 H 3.182047 3.591198 4.972927 5.854772 5.615181 35 H 2.708617 3.937672 4.875913 4.948124 4.036925 36 H 7.235135 8.258240 9.529978 9.937618 9.111300 37 H 8.324005 9.154095 10.513249 11.133283 10.468574 38 H 10.034918 10.648856 12.031298 12.830920 12.334190 39 H 8.109388 8.183248 9.480712 10.594528 10.544399 40 H 5.853420 6.107304 7.455458 8.452912 8.277074 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371301 2.159251 1.079847 44 H 2.896232 4.194360 5.172795 5.233394 4.260442 45 H 3.444035 4.433392 5.669204 6.124977 5.452127 46 H 3.360000 3.612945 4.718057 5.485953 5.324526 47 H 3.996496 4.612451 5.524010 5.913599 5.448414 48 H 2.664220 3.039709 3.796372 4.215547 3.950409 31 32 33 34 35 31 C 0.000000 32 H 5.733485 0.000000 33 H 2.923007 4.152120 0.000000 34 H 4.416674 5.373883 5.236179 0.000000 35 H 2.802294 7.008358 4.401450 3.493623 0.000000 36 H 7.761632 9.337886 8.024375 5.258287 5.199079 37 H 9.094288 9.389681 9.049155 5.699779 6.827046 38 H 10.982679 10.326615 10.833245 7.060560 8.936077 39 H 9.384630 8.349562 9.759136 4.970013 8.039358 40 H 7.073584 7.171809 7.730669 2.701205 5.585700 41 H 3.358152 5.069555 4.986170 3.153181 4.414159 42 H 3.376682 6.966398 5.203458 6.903964 5.945640 43 H 2.129215 6.955970 3.776903 6.532769 4.528226 44 H 2.969387 5.152375 2.546132 3.532448 2.452456 45 H 4.131318 4.677435 3.708982 2.391550 3.254599 46 H 4.352970 7.437634 6.384545 2.558647 3.053945 47 H 4.501068 8.581889 6.690657 3.844832 2.509812 48 H 3.199775 7.601571 5.768431 3.657290 2.478300 36 37 38 39 40 36 H 0.000000 37 H 2.266486 0.000000 38 H 4.687847 2.450183 0.000000 39 H 6.302272 4.943056 4.290438 0.000000 40 H 4.766388 4.285163 4.942096 2.466783 0.000000 41 H 8.179012 8.846182 10.141885 7.359683 5.433485 42 H 10.992789 12.211368 13.901714 11.576816 9.474468 43 H 9.606766 11.093482 13.060342 11.493224 9.188453 44 H 5.523677 6.714025 8.682936 7.990006 5.784080 45 H 4.824707 5.494413 7.201985 6.325306 4.279347 46 H 5.801819 6.805598 8.361159 6.284920 3.967201 47 H 5.430301 6.940072 8.820099 7.494082 5.126260 48 H 6.718571 8.074004 9.858515 7.989559 5.623318 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653854 6.242866 4.712688 0.000000 45 H 4.477378 7.181870 6.118685 1.767529 0.000000 46 H 3.373983 6.437826 6.188004 4.650858 4.329037 47 H 4.722756 6.817270 6.074884 4.768518 4.904859 48 H 3.317563 5.104879 4.705936 4.427621 4.775499 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390043 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4044495781 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3646044301 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000010 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 240. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1366 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 2980 2432. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000013 0.000004424 0.000001508 2 9 0.000002387 0.000003529 0.000001626 3 9 -0.000001759 -0.000001437 -0.000000804 4 8 -0.000000759 -0.000000942 -0.000000495 5 7 0.000003727 -0.000000984 0.000000343 6 7 0.000003535 -0.000002850 -0.000000398 7 7 0.000005904 -0.000002309 0.000000191 8 7 -0.000001215 0.000000911 0.000000139 9 7 -0.000003296 -0.000006277 -0.000002766 10 6 0.000004892 -0.000003595 -0.000000301 11 6 0.000005007 -0.000000671 0.000000744 12 6 0.000002464 0.000000492 0.000000595 13 6 0.000000277 0.000000745 0.000000306 14 6 -0.000000849 0.000002535 0.000000693 15 6 -0.000002982 0.000002814 0.000000431 16 6 -0.000000674 0.000002346 0.000000738 17 6 -0.000000429 0.000002815 0.000000888 18 6 -0.000000919 0.000001229 0.000000131 19 6 -0.000002694 -0.000005159 -0.000002077 20 6 -0.000001474 -0.000000467 -0.000000403 21 6 -0.000000962 -0.000000348 -0.000000332 22 6 -0.000001508 -0.000001895 -0.000000872 23 6 -0.000002456 -0.000003455 -0.000001656 24 6 -0.000002887 -0.000003523 -0.000001828 25 6 -0.000002511 -0.000002071 -0.000001162 26 6 0.000000289 0.000000853 0.000000387 27 6 -0.000000749 -0.000000393 -0.000000270 28 6 -0.000000744 -0.000000180 -0.000000181 29 6 0.000000291 0.000001225 0.000000468 30 6 0.000001354 0.000002505 0.000001082 31 6 0.000001321 0.000002337 0.000001032 32 1 0.000005161 -0.000005164 -0.000000853 33 1 0.000005380 0.000000810 0.000001222 34 1 -0.000001012 -0.000000955 -0.000000492 35 1 -0.000000045 0.000003779 0.000001276 36 1 -0.000000145 0.000003451 0.000001154 37 1 -0.000000172 0.000000793 0.000000242 38 1 -0.000001012 -0.000001879 -0.000000792 39 1 -0.000003641 -0.000004778 -0.000002270 40 1 -0.000002848 -0.000002066 -0.000001200 41 1 -0.000001572 -0.000001521 -0.000000793 42 1 0.000000269 0.000001334 0.000000506 43 1 0.000002192 0.000003633 0.000001632 44 1 0.000003175 0.000001851 0.000001201 45 1 0.000002382 0.000000000 0.000000412 46 1 -0.000003810 0.000001493 -0.000000157 47 1 -0.000003778 0.000004057 0.000000704 48 1 -0.000003093 0.000002959 0.000000454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006277 RMS 0.000002235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000035 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 41 DE= -1.36D-11 DEPred=-1.20D-11 R= 1.14D+00 Trust test= 1.14D+00 RLast= 3.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00202 0.00236 0.00316 0.00348 0.00617 Eigenvalues --- 0.00862 0.01126 0.01365 0.01686 0.01782 Eigenvalues --- 0.01840 0.01884 0.01922 0.02111 0.02122 Eigenvalues --- 0.02183 0.02192 0.02228 0.02239 0.02242 Eigenvalues --- 0.02248 0.02256 0.02268 0.02272 0.02282 Eigenvalues --- 0.02297 0.02310 0.02316 0.02323 0.02538 Eigenvalues --- 0.02649 0.02709 0.02892 0.03860 0.04566 Eigenvalues --- 0.04963 0.05113 0.05369 0.05456 0.05624 Eigenvalues --- 0.05703 0.05892 0.06129 0.06510 0.06878 Eigenvalues --- 0.07437 0.08175 0.08389 0.09625 0.12806 Eigenvalues --- 0.15451 0.15771 0.15884 0.15904 0.15976 Eigenvalues --- 0.15998 0.16000 0.16002 0.16003 0.16007 Eigenvalues --- 0.16046 0.16087 0.16244 0.16809 0.17326 Eigenvalues --- 0.19015 0.19361 0.20445 0.22042 0.22212 Eigenvalues --- 0.22823 0.23011 0.23119 0.23850 0.23925 Eigenvalues --- 0.24371 0.24497 0.24607 0.24991 0.25009 Eigenvalues --- 0.25152 0.25619 0.25771 0.26019 0.26876 Eigenvalues --- 0.29466 0.29885 0.30856 0.31366 0.32226 Eigenvalues --- 0.33313 0.34277 0.34699 0.34944 0.35028 Eigenvalues --- 0.35097 0.35145 0.35326 0.35839 0.35944 Eigenvalues --- 0.35952 0.35992 0.36026 0.36063 0.36170 Eigenvalues --- 0.36373 0.36468 0.36521 0.36795 0.38077 Eigenvalues --- 0.39237 0.40348 0.41434 0.42320 0.42923 Eigenvalues --- 0.43301 0.43940 0.46109 0.46198 0.46721 Eigenvalues --- 0.47218 0.47539 0.47644 0.48054 0.48433 Eigenvalues --- 0.48880 0.49235 0.50134 0.52268 0.52838 Eigenvalues --- 0.53278 0.53696 0.54667 0.55971 0.60213 Eigenvalues --- 0.63936 0.67294 1.28565 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-2.18435099D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.02038406D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002067 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 -0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65388 R6 1.83695 0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 -0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 -0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 -0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 -0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05307 0.00000 0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 -0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 -0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 -0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 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A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12652 -0.00000 0.00000 -0.00000 -0.00000 2.12652 A5 2.23828 0.00000 0.00000 0.00000 0.00000 2.23828 A6 1.78433 0.00000 0.00000 0.00000 0.00000 1.78433 A7 1.78512 -0.00000 0.00000 0.00000 0.00000 1.78512 A8 1.95843 -0.00000 0.00000 0.00000 0.00000 1.95843 A9 2.01205 -0.00000 0.00000 -0.00000 -0.00000 2.01205 A10 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A11 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A12 1.92748 -0.00000 0.00000 0.00000 0.00000 1.92748 A13 2.13866 0.00000 0.00000 0.00000 0.00000 2.13866 A14 2.21698 -0.00000 0.00000 -0.00000 -0.00000 2.21698 A15 1.97194 -0.00000 0.00000 -0.00000 -0.00000 1.97194 A16 1.87898 0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.88470 0.00000 0.00000 0.00000 0.00000 1.88470 A18 1.93174 0.00000 0.00000 0.00000 0.00000 1.93174 A19 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A20 1.89888 -0.00000 0.00000 0.00000 0.00000 1.89888 A21 1.91452 -0.00000 0.00000 0.00000 0.00000 1.91452 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-0.01043 D103 -0.00195 -0.00000 0.00000 0.00000 0.00000 -0.00195 D104 3.13706 0.00000 0.00000 0.00000 0.00000 3.13706 D105 0.02911 0.00000 0.00000 -0.00000 -0.00000 0.02911 D106 -3.13400 0.00000 0.00000 0.00000 0.00000 -3.13400 D107 -3.11849 -0.00000 0.00000 -0.00000 -0.00000 -3.11849 D108 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D109 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D110 -0.00111 0.00000 0.00000 -0.00000 -0.00000 -0.00111 D111 0.00276 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D112 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D113 -3.13831 -0.00000 0.00000 -0.00000 -0.00000 -3.13831 D114 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00169 D115 0.00455 0.00000 0.00000 0.00000 0.00000 0.00455 D116 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D117 -0.00481 -0.00000 0.00000 -0.00000 -0.00000 -0.00481 D118 3.13355 0.00000 0.00000 0.00000 0.00000 3.13356 D119 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D120 -0.00300 -0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12212 0.00000 0.00000 0.00000 0.00000 3.12212 D122 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D123 -0.01631 0.00000 0.00000 0.00000 0.00000 -0.01631 D124 -3.13658 -0.00000 0.00000 -0.00000 -0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-5.065350D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901851 8.101452 6.704197 2 9 0 -1.704617 11.027377 3.033252 3 9 0 2.317901 9.179423 -0.077783 4 8 0 1.178722 8.316899 4.486444 5 7 0 1.080415 11.284851 4.982746 6 7 0 2.363003 11.070264 5.339857 7 7 0 2.165403 13.019792 4.214695 8 7 0 -0.479053 7.325837 6.511566 9 7 0 3.573598 4.012797 12.031507 10 6 0 2.969525 12.137786 4.858347 11 6 0 0.983854 12.443664 4.310756 12 6 0 0.046636 10.313048 5.239232 13 6 0 0.063798 9.133622 4.237089 14 6 0 -1.256570 8.316981 4.394173 15 6 0 -1.258405 7.086954 3.485869 16 6 0 -1.425896 7.893483 5.822671 17 6 0 -2.170094 7.374633 8.070922 18 6 0 -0.876437 7.028207 7.795200 19 6 0 2.818883 4.524008 11.315299 20 6 0 0.069647 6.386336 8.713031 21 6 0 -0.206024 6.278529 10.080079 22 6 0 0.689011 5.667095 10.935955 23 6 0 1.889064 5.153229 10.434093 24 6 0 2.177892 5.258847 9.071010 25 6 0 1.273059 5.870002 8.223233 26 6 0 0.190193 9.631058 2.809689 27 6 0 1.219904 9.176774 1.992218 28 6 0 1.314245 9.633870 0.690914 29 6 0 0.417194 10.536732 0.151822 30 6 0 -0.612061 11.000291 0.959352 31 6 0 -0.703513 10.541406 2.257954 32 1 0 4.029079 12.287912 4.982858 33 1 0 0.047282 12.817219 3.931559 34 1 0 1.001543 7.861358 5.326690 35 1 0 -2.084782 8.971408 4.123446 36 1 0 -2.727171 7.231254 8.980361 37 1 0 -1.121391 6.686668 10.484298 38 1 0 0.469701 5.590231 11.990833 39 1 0 3.104931 4.861079 8.684512 40 1 0 1.490072 5.946703 7.168377 41 1 0 1.939308 8.473065 2.378986 42 1 0 0.526695 10.868998 -0.869545 43 1 0 -1.338839 11.711833 0.596624 44 1 0 -0.907920 10.830802 5.206128 45 1 0 0.197134 9.919346 6.241629 46 1 0 -0.406028 6.452287 3.720466 47 1 0 -2.172345 6.512849 3.626481 48 1 0 -1.194052 7.384752 2.440862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844610 0.000000 3 F 8.625722 5.410557 0.000000 4 O 4.649293 4.215698 4.782660 0.000000 5 N 5.381066 3.409285 5.618999 3.010767 0.000000 6 N 6.196287 4.676303 5.738304 3.116385 1.348558 7 N 7.487640 4.510275 5.761689 4.812960 2.185662 8 N 2.551202 5.225139 7.394475 2.798490 4.521397 9 N 9.328920 12.571097 13.225192 9.010477 10.429946 10 C 7.360178 5.139221 5.791538 4.236091 2.076466 11 C 6.299371 3.296326 5.629762 4.135097 1.343035 12 C 3.966214 2.905771 5.891892 2.415144 1.441834 13 C 3.993379 2.857066 4.868387 1.404375 2.493452 14 C 2.844225 3.065795 5.789562 2.437040 3.823110 15 C 3.753366 3.991354 5.465163 2.907492 5.033196 16 C 1.731700 4.204739 7.105280 2.957840 4.299819 17 C 1.712212 6.239978 9.476326 4.995090 5.949155 18 C 2.538591 6.273388 8.764438 4.102715 5.464265 19 C 8.172341 11.460722 12.317718 7.981817 9.425099 20 C 3.975781 7.546335 9.493914 4.777150 6.239562 21 C 4.689041 8.628737 10.861286 6.112383 7.259545 22 C 6.060376 9.844532 11.674423 6.989812 8.194699 23 C 6.749593 10.109036 11.264709 6.774063 8.244264 24 C 6.283788 9.208928 9.954443 5.600739 7.364176 25 C 4.971590 7.899429 8.997268 4.467639 6.313356 26 C 5.202656 2.364317 3.615052 2.348555 2.872230 27 C 6.352002 3.614043 2.343183 2.638606 3.661517 28 C 7.502223 4.067178 1.343407 4.019804 4.604371 29 C 7.738235 3.611850 2.346847 4.929151 4.933292 30 C 6.830055 2.344243 3.602206 4.779945 4.374145 31 C 5.527671 1.356269 4.054578 3.668433 3.340598 32 H 8.278118 6.185886 6.180689 4.913237 3.114602 33 H 6.214770 2.660760 5.870613 4.673428 2.126148 34 H 4.146282 4.754665 5.716504 0.972072 3.441631 35 H 2.843361 2.357977 6.089106 3.348225 4.013587 36 H 2.443088 7.129114 10.549790 6.052265 6.849109 37 H 4.411441 8.642916 11.384204 6.627400 7.500554 38 H 6.754414 10.701798 12.725943 8.015815 9.050688 39 H 7.106553 9.648405 9.800271 5.768600 7.685479 40 H 4.914000 7.288247 7.977632 3.592706 5.782787 41 H 6.502489 4.497863 2.584180 2.245943 3.927265 42 H 8.762181 4.498407 2.586498 5.968666 5.893119 43 H 7.265006 2.557231 4.498852 5.744074 5.027243 44 H 3.697205 2.322662 6.407237 3.345404 2.051715 45 H 3.622488 3.890768 6.706721 2.571386 2.056593 46 H 4.225107 4.805211 5.411447 2.564164 5.211194 47 H 3.539517 4.577298 6.402694 3.901767 5.932277 48 H 4.648254 3.725630 4.679554 3.268541 5.181230 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844680 6.685049 0.000000 9 N 9.800590 12.008810 7.607231 0.000000 10 C 1.318834 1.356036 6.146600 10.855163 0.000000 11 C 2.201665 1.318032 5.759845 11.721616 2.082381 12 C 2.439070 3.586825 3.289166 9.913002 3.466703 13 C 3.202035 4.418095 2.955676 9.964662 4.225425 14 C 4.645019 5.818809 2.463788 10.009265 5.716108 15 C 5.693737 6.888557 3.133576 10.287207 6.728299 16 C 4.967978 6.462356 1.301272 8.865907 6.185770 17 C 6.454873 8.095359 2.300780 7.744557 7.708694 18 C 5.732444 7.613927 1.376304 6.844107 7.037352 19 C 8.875089 11.091616 6.465483 1.159261 9.984214 20 C 6.211036 8.284320 2.455643 5.378070 7.506468 21 C 7.213206 9.245053 3.729032 4.819456 8.466492 22 C 7.956935 10.070612 4.867342 3.501111 9.165583 23 C 7.822223 10.031953 5.070939 2.586498 9.002243 24 C 6.908570 9.155120 4.228778 3.502167 8.105123 25 C 6.045210 8.245250 2.849413 4.821269 7.313384 26 C 3.632379 4.166415 4.412010 11.316104 4.266776 27 C 4.012315 4.538960 5.170777 11.532296 4.476993 28 C 4.977529 4.960440 6.513288 12.857301 5.135859 29 C 5.566556 5.072353 7.180491 13.915873 5.588305 30 C 5.295728 4.731802 6.659308 13.745451 5.415148 31 C 4.379650 4.266370 5.336991 12.507547 4.775111 32 H 2.094259 2.144530 6.876219 10.879726 1.077355 33 H 3.224549 2.146541 6.090053 12.472446 3.140075 34 H 3.485804 5.403753 1.970503 8.147482 4.730766 35 H 5.066325 5.870418 3.315024 10.915242 6.009330 36 H 7.341740 8.952989 3.340348 7.705040 8.574229 37 H 7.604091 9.498389 4.074768 5.620174 8.837512 38 H 8.823312 10.887704 5.825361 3.481972 9.999598 39 H 7.091626 9.350217 4.862270 3.484481 8.222429 40 H 5.509662 7.694731 2.492161 5.633037 6.771597 41 H 3.961278 4.908531 4.923700 10.758069 4.542991 42 H 6.478365 5.758540 8.249020 14.924083 6.354998 43 H 6.050910 5.203932 7.413685 14.634334 6.075008 44 H 3.282402 3.901273 3.764688 10.637433 4.106548 45 H 2.613196 4.194676 2.693768 8.933673 3.810656 46 H 5.622782 7.070264 2.925519 9.532152 6.709250 47 H 6.653952 7.842344 3.442659 10.483824 7.719861 48 H 5.885560 6.796035 4.133440 11.228581 6.765423 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436322 1.547783 0.000000 14 C 4.696379 2.529181 1.560432 0.000000 15 C 5.865365 3.896806 2.549785 1.529047 0.000000 16 C 5.366277 2.891893 2.504236 1.499542 2.477738 17 C 7.055588 4.643990 4.773112 3.903976 4.683657 18 C 6.702925 4.263240 4.239925 3.656832 4.326625 19 C 10.730885 8.838378 8.884823 8.882451 9.192004 20 C 7.543675 5.242793 5.251826 4.913123 5.438549 21 C 8.527004 6.306741 6.508832 6.130943 6.726416 22 C 9.481671 7.379037 7.568521 7.321345 7.830212 23 C 9.563739 7.550156 7.588016 7.508993 7.869160 24 C 8.700997 6.691018 6.545997 6.559003 6.807637 25 C 7.655335 5.490814 5.291774 5.200810 5.507441 26 C 3.285401 2.527529 1.516868 2.516051 3.004683 27 C 4.012968 3.634663 2.525448 3.555496 3.569363 28 C 4.594274 4.770253 3.793312 4.696532 4.573520 29 C 4.610231 5.105790 4.333937 5.072112 5.081778 30 C 3.982735 4.384468 3.832074 4.406080 4.702686 31 C 3.267995 3.082675 2.547075 3.133268 3.707953 32 H 3.122399 4.452602 5.121442 6.637237 7.566269 33 H 1.077265 2.825045 3.696283 4.708098 5.894014 34 H 4.693609 2.632543 1.919701 2.485207 3.015906 35 H 4.637690 2.754617 2.157689 1.089726 2.154199 36 H 7.921246 5.584577 5.822984 4.937063 5.689248 37 H 8.699867 6.482718 6.813214 6.306015 7.011207 38 H 10.306187 8.250339 8.534690 8.253752 8.806869 39 H 9.006903 7.137723 6.876241 7.026589 7.142766 40 H 7.115670 4.986991 4.558855 4.567107 4.734466 41 H 4.517775 3.892140 2.721474 3.781398 3.656756 42 H 5.433607 6.152780 5.413272 6.115518 6.038218 43 H 4.441312 5.042812 4.676275 5.094425 5.453779 44 H 2.642314 1.086435 2.182589 2.664606 4.135037 45 H 3.274047 1.087406 2.157157 2.844983 4.211325 46 H 6.178739 4.173371 2.770774 2.157402 1.088295 47 H 6.753103 4.686828 3.498804 2.163998 1.088418 48 H 5.816560 4.236165 2.804846 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716247 6.598631 5.684848 0.000000 20 C 3.586409 2.530904 1.466113 4.218810 0.000000 21 C 4.713989 3.015912 2.496426 3.708662 1.398727 22 C 5.964505 4.393015 3.763987 2.446815 2.417087 23 C 6.305804 5.195765 4.257616 1.427237 2.791574 24 C 5.520897 4.937784 3.753299 2.446975 2.417453 25 C 4.140233 3.760640 2.478907 3.709736 1.398107 26 C 3.835227 6.192171 5.724321 10.263399 6.737374 27 C 4.829022 7.189606 6.533420 10.541575 7.367426 28 C 6.072251 8.468133 7.877781 11.884956 8.743561 29 C 6.522444 8.910953 8.509081 12.905199 9.520551 30 C 5.828074 8.133098 7.910509 12.686971 9.048362 31 C 4.498948 6.780111 6.559996 11.430303 7.715594 32 H 7.055000 8.491536 7.722554 10.091708 8.026200 33 H 5.476288 7.188381 7.020943 11.444594 8.013690 34 H 2.477799 4.222202 3.211618 7.092536 3.809387 35 H 2.117408 4.259053 4.326419 9.774867 5.691086 36 H 3.478919 1.076091 2.207046 6.598471 2.933861 37 H 4.824925 2.719827 2.721746 4.570931 2.155494 38 H 6.851604 5.051565 4.634997 2.666802 3.396735 39 H 6.157435 5.875401 4.619373 2.667673 3.397083 40 H 3.755495 4.031177 2.676363 4.581131 2.144025 41 H 4.849688 7.105763 6.273070 9.809505 6.926053 42 H 7.579713 9.970718 9.581141 13.927794 10.589095 43 H 6.472939 8.681441 8.600562 13.558815 9.809221 44 H 3.045696 4.663178 4.600436 9.538693 5.745197 45 H 2.629425 3.927550 3.453234 7.856549 4.313495 46 H 2.745257 4.784257 4.142031 8.473475 5.015608 47 H 2.699368 4.527222 4.395815 9.380072 5.560174 48 H 3.427709 5.714047 5.375587 10.151016 6.475637 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408829 2.782291 2.404398 1.382375 0.000000 26 C 8.015923 9.055276 9.003813 7.891218 6.680165 27 C 8.708995 9.622377 9.375604 8.147220 7.054298 28 C 10.085928 11.003958 10.739465 9.492772 8.420465 29 C 10.820859 11.835742 11.699300 10.512281 9.362615 30 C 10.278500 11.387202 11.411156 10.322161 9.090518 31 C 8.922177 10.050160 10.129321 9.089865 7.830287 32 H 8.945973 9.509503 9.230348 8.339522 7.699691 33 H 8.979027 10.029838 10.218211 9.385225 8.257410 34 H 5.153472 6.031279 5.848694 4.709225 3.525505 35 H 6.801676 8.063665 8.378198 7.512116 6.140201 36 H 2.910883 4.235710 5.266986 5.287556 4.292795 37 H 1.080678 2.126282 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398984 3.862443 39 H 3.862538 3.399313 2.150517 1.080279 2.141602 40 H 3.385980 3.861933 3.384331 2.136880 1.079676 41 H 8.290071 9.091669 8.712554 7.427740 6.432344 42 H 11.895527 12.901783 12.739636 11.533209 10.403156 43 H 10.988174 12.147131 12.256037 11.217114 9.955610 44 H 6.706060 7.876863 8.209115 7.450250 6.202349 45 H 5.305825 6.352974 6.569265 5.800780 4.634820 46 H 6.365129 7.340226 7.213029 6.060467 4.840795 47 H 6.750574 7.895003 8.042835 7.080959 5.780501 48 H 7.781874 8.869210 8.853081 7.736172 6.466600 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380329 32 H 5.149619 5.149230 5.730186 6.281023 6.275886 33 H 3.380923 4.288231 4.716003 4.429884 3.545416 34 H 3.182047 3.591198 4.972926 5.854772 5.615181 35 H 2.708617 3.937671 4.875911 4.948123 4.036925 36 H 7.235141 8.258244 9.529981 9.937622 9.111307 37 H 8.324021 9.154109 10.513263 11.133297 10.468589 38 H 10.034930 10.648868 12.031311 12.830932 12.334201 39 H 8.109374 8.183236 9.480701 10.594516 10.544385 40 H 5.853402 6.107288 7.455444 8.452898 8.277059 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371301 2.159251 1.079847 44 H 2.896232 4.194361 5.172796 5.233395 4.260442 45 H 3.444035 4.433393 5.669204 6.124978 5.452127 46 H 3.359997 3.612939 4.718050 5.485947 5.324523 47 H 3.996494 4.612446 5.524005 5.913595 5.448412 48 H 2.664218 3.039705 3.796367 4.215542 3.950405 31 32 33 34 35 31 C 0.000000 32 H 5.733481 0.000000 33 H 2.923008 4.152120 0.000000 34 H 4.416674 5.373879 5.236178 0.000000 35 H 2.802295 7.008357 4.401452 3.493624 0.000000 36 H 7.761639 9.337918 8.024400 5.258294 5.199079 37 H 9.094304 9.389734 9.049190 5.699796 6.827049 38 H 10.982690 10.326655 10.833268 7.060572 8.936079 39 H 9.384615 8.349499 9.759095 4.969998 8.039356 40 H 7.073567 7.171748 7.730629 2.701180 5.585698 41 H 3.358152 5.069551 4.986173 3.153181 4.414157 42 H 3.376682 6.966393 5.203461 6.903964 5.945639 43 H 2.129215 6.955965 3.776904 6.532769 4.528226 44 H 2.969387 5.152375 2.546132 3.532447 2.452458 45 H 4.131318 4.677436 3.708982 2.391549 3.254601 46 H 4.352968 7.437628 6.384545 2.558650 3.053945 47 H 4.501067 8.581886 6.690658 3.844834 2.509812 48 H 3.199772 7.601566 5.768430 3.657293 2.478299 36 37 38 39 40 36 H 0.000000 37 H 2.266480 0.000000 38 H 4.687844 2.450182 0.000000 39 H 6.302275 4.943056 4.290438 0.000000 40 H 4.766392 4.285163 4.942096 2.466782 0.000000 41 H 8.179014 8.846196 10.141897 7.359672 5.433469 42 H 10.992792 12.211382 13.901725 11.576805 9.474454 43 H 9.606774 11.093497 13.060353 11.493209 9.188438 44 H 5.523699 6.714052 8.682951 7.989976 5.784048 45 H 4.824733 5.494448 7.202005 6.325269 4.279304 46 H 5.801809 6.805593 8.361160 6.284944 3.967228 47 H 5.430283 6.940056 8.820092 7.494108 5.126290 48 H 6.718561 8.074000 9.858515 7.989577 5.623336 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653855 6.242867 4.712689 0.000000 45 H 4.477378 7.181870 6.118685 1.767529 0.000000 46 H 3.373976 6.437819 6.188001 4.650858 4.329038 47 H 4.722751 6.817265 6.074883 4.768520 4.904861 48 H 3.317559 5.104874 4.705933 4.427621 4.775500 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390042 0.0703935 0.0657190 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4042463964 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3644012510 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.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= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2931. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2686 2669. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2931. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 1644 1372. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000049 0.000004200 0.000001449 2 9 0.000002414 0.000003545 0.000001645 3 9 -0.000001754 -0.000001422 -0.000000808 4 8 -0.000000771 -0.000000976 -0.000000380 5 7 0.000003705 -0.000000893 0.000000353 6 7 0.000003650 -0.000002903 -0.000000243 7 7 0.000005767 -0.000002301 0.000000341 8 7 -0.000001180 0.000000901 0.000000021 9 7 -0.000003252 -0.000006304 -0.000002731 10 6 0.000004825 -0.000003639 -0.000000490 11 6 0.000005116 -0.000000582 0.000000610 12 6 0.000002460 0.000000397 0.000000574 13 6 0.000000282 0.000000739 0.000000263 14 6 -0.000000779 0.000002598 0.000000764 15 6 -0.000003025 0.000002761 0.000000435 16 6 -0.000000797 0.000002490 0.000000629 17 6 -0.000000373 0.000003059 0.000000979 18 6 -0.000001091 0.000001012 0.000000256 19 6 -0.000002921 -0.000005026 -0.000002278 20 6 -0.000001469 -0.000000450 -0.000000373 21 6 -0.000000954 -0.000000412 -0.000000305 22 6 -0.000001354 -0.000001894 -0.000000928 23 6 -0.000002406 -0.000003483 -0.000001589 24 6 -0.000002943 -0.000003581 -0.000001700 25 6 -0.000002401 -0.000002070 -0.000001122 26 6 0.000000280 0.000000897 0.000000301 27 6 -0.000000755 -0.000000380 -0.000000259 28 6 -0.000000748 -0.000000193 -0.000000193 29 6 0.000000298 0.000001250 0.000000463 30 6 0.000001343 0.000002490 0.000001111 31 6 0.000001328 0.000002261 0.000000999 32 1 0.000005137 -0.000005164 -0.000000828 33 1 0.000005413 0.000000799 0.000001245 34 1 -0.000001020 -0.000000887 -0.000000536 35 1 -0.000000003 0.000003787 0.000001307 36 1 -0.000000099 0.000003496 0.000001174 37 1 -0.000000171 0.000000837 0.000000244 38 1 -0.000001006 -0.000001843 -0.000000816 39 1 -0.000003676 -0.000004802 -0.000002285 40 1 -0.000002865 -0.000002109 -0.000001235 41 1 -0.000001575 -0.000001498 -0.000000792 42 1 0.000000277 0.000001338 0.000000502 43 1 0.000002186 0.000003636 0.000001629 44 1 0.000003170 0.000001842 0.000001182 45 1 0.000002376 -0.000000017 0.000000434 46 1 -0.000003827 0.000001496 -0.000000175 47 1 -0.000003775 0.000004053 0.000000703 48 1 -0.000003088 0.000002943 0.000000453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006304 RMS 0.000002236 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 0.000000042 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 42 DE= 2.50D-11 DEPred=-5.07D-12 R=-4.94D+00 Trust test=-4.94D+00 RLast= 5.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00217 0.00255 0.00301 0.00351 0.00611 Eigenvalues --- 0.00862 0.01128 0.01365 0.01686 0.01783 Eigenvalues --- 0.01840 0.01883 0.01923 0.02111 0.02122 Eigenvalues --- 0.02183 0.02192 0.02228 0.02237 0.02242 Eigenvalues --- 0.02248 0.02256 0.02268 0.02271 0.02282 Eigenvalues --- 0.02298 0.02310 0.02317 0.02323 0.02539 Eigenvalues --- 0.02639 0.02707 0.02909 0.03857 0.04558 Eigenvalues --- 0.04967 0.05094 0.05370 0.05444 0.05625 Eigenvalues --- 0.05703 0.05896 0.06091 0.06510 0.06850 Eigenvalues --- 0.07432 0.08059 0.08345 0.09621 0.12802 Eigenvalues --- 0.15452 0.15766 0.15863 0.15902 0.15976 Eigenvalues --- 0.15998 0.16000 0.16002 0.16003 0.16007 Eigenvalues --- 0.16045 0.16077 0.16245 0.16792 0.17332 Eigenvalues --- 0.19026 0.19355 0.20553 0.22042 0.22200 Eigenvalues --- 0.22830 0.22982 0.23138 0.23858 0.23926 Eigenvalues --- 0.24422 0.24513 0.24609 0.24992 0.25005 Eigenvalues --- 0.25158 0.25626 0.25768 0.25981 0.26887 Eigenvalues --- 0.29443 0.29860 0.30824 0.31329 0.32236 Eigenvalues --- 0.33350 0.34291 0.34672 0.34944 0.35029 Eigenvalues --- 0.35098 0.35143 0.35321 0.35838 0.35946 Eigenvalues --- 0.35954 0.35992 0.36025 0.36064 0.36173 Eigenvalues --- 0.36372 0.36469 0.36517 0.36823 0.38063 Eigenvalues --- 0.39241 0.40368 0.41400 0.42330 0.42925 Eigenvalues --- 0.43267 0.43903 0.46111 0.46234 0.46703 Eigenvalues --- 0.47210 0.47552 0.47653 0.48052 0.48422 Eigenvalues --- 0.48871 0.49234 0.50094 0.52292 0.52840 Eigenvalues --- 0.53288 0.53702 0.54658 0.55944 0.60214 Eigenvalues --- 0.63864 0.67311 1.28545 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-4.45103831D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.17053967D-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 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 -0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 -0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 -0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 -0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 -0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 -0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 -0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 -0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 -0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 -0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 -0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 -0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 -0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 -0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 -0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 -0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85595 -0.00000 0.00000 0.00000 0.00000 1.85595 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12652 -0.00000 0.00000 0.00000 0.00000 2.12652 A5 2.23828 -0.00000 0.00000 -0.00000 -0.00000 2.23828 A6 1.78433 -0.00000 0.00000 -0.00000 -0.00000 1.78433 A7 1.78512 0.00000 0.00000 -0.00000 -0.00000 1.78512 A8 1.95843 0.00000 0.00000 -0.00000 -0.00000 1.95843 A9 2.01205 0.00000 0.00000 0.00000 0.00000 2.01205 A10 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A11 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A12 1.92748 0.00000 0.00000 -0.00000 -0.00000 1.92748 A13 2.13866 -0.00000 0.00000 -0.00000 -0.00000 2.13866 A14 2.21698 -0.00000 0.00000 0.00000 0.00000 2.21698 A15 1.97194 0.00000 0.00000 0.00000 0.00000 1.97194 A16 1.87898 -0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.88470 -0.00000 0.00000 -0.00000 -0.00000 1.88470 A18 1.93174 -0.00000 0.00000 -0.00000 -0.00000 1.93174 A19 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A20 1.89888 0.00000 0.00000 -0.00000 -0.00000 1.89888 A21 1.91452 0.00000 0.00000 -0.00000 -0.00000 1.91452 A22 1.92787 0.00000 0.00000 0.00000 0.00000 1.92787 A23 1.86674 -0.00000 0.00000 0.00000 0.00000 1.86674 A24 1.90100 -0.00000 0.00000 -0.00000 -0.00000 1.90099 A25 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A26 1.91438 0.00000 0.00000 0.00000 0.00000 1.91438 A27 1.94144 0.00000 0.00000 0.00000 0.00000 1.94144 A28 1.91691 -0.00000 0.00000 -0.00000 -0.00000 1.91691 A29 1.87947 -0.00000 0.00000 -0.00000 -0.00000 1.87947 A30 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A31 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A32 1.89700 0.00000 0.00000 0.00000 0.00000 1.89700 A33 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A34 1.92685 0.00000 0.00000 -0.00000 -0.00000 1.92685 A35 1.92851 0.00000 0.00000 -0.00000 -0.00000 1.92851 A36 1.89886 -0.00000 0.00000 -0.00000 -0.00000 1.89886 A37 1.89673 -0.00000 0.00000 -0.00000 -0.00000 1.89673 A38 1.89439 -0.00000 0.00000 0.00000 0.00000 1.89439 A39 1.98566 -0.00000 0.00000 0.00000 0.00000 1.98566 A40 2.14988 0.00000 0.00000 0.00000 0.00000 2.14989 A41 2.14761 -0.00000 0.00000 -0.00000 -0.00000 2.14761 A42 1.92937 -0.00000 0.00000 -0.00000 -0.00000 1.92937 A43 2.10588 0.00000 0.00000 0.00000 0.00000 2.10589 A44 2.24780 -0.00000 0.00000 -0.00000 -0.00000 2.24779 A45 1.98937 -0.00000 0.00000 0.00000 0.00000 1.98937 A46 2.08545 0.00000 0.00000 -0.00000 -0.00000 2.08545 A47 2.20833 -0.00000 0.00000 -0.00000 -0.00000 2.20833 A48 2.11579 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A49 2.09186 0.00000 0.00000 -0.00000 -0.00000 2.09186 A50 2.07553 -0.00000 0.00000 0.00000 0.00000 2.07553 A51 2.10838 -0.00000 0.00000 -0.00000 -0.00000 2.10838 A52 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A53 2.07639 0.00000 0.00000 0.00000 0.00000 2.07639 A54 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A55 2.10031 -0.00000 0.00000 0.00000 0.00000 2.10031 A56 2.09266 -0.00000 0.00000 0.00000 0.00000 2.09266 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09549 -0.00000 0.00000 -0.00000 -0.00000 2.09549 A59 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A60 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A61 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A62 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A63 2.10810 -0.00000 0.00000 -0.00000 -0.00000 2.10810 A64 2.08179 0.00000 0.00000 -0.00000 -0.00000 2.08179 A65 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A66 2.10319 0.00000 0.00000 0.00000 0.00000 2.10319 A67 2.13501 -0.00000 0.00000 -0.00000 -0.00000 2.13501 A68 2.04497 -0.00000 0.00000 -0.00000 -0.00000 2.04497 A69 2.08945 -0.00000 0.00000 0.00000 0.00000 2.08945 A70 2.09013 -0.00000 0.00000 -0.00000 -0.00000 2.09013 A71 2.10361 0.00000 0.00000 0.00000 0.00000 2.10361 A72 2.06888 0.00000 0.00000 0.00000 0.00000 2.06888 A73 2.07449 -0.00000 0.00000 -0.00000 -0.00000 2.07449 A74 2.13982 0.00000 0.00000 -0.00000 -0.00000 2.13982 A75 2.06295 -0.00000 0.00000 0.00000 0.00000 2.06295 A76 2.09924 0.00000 0.00000 -0.00000 -0.00000 2.09924 A77 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0.00000 0.00000 0.00285 D84 3.13754 -0.00000 0.00000 0.00000 0.00000 3.13754 D85 0.00464 -0.00000 0.00000 -0.00000 -0.00000 0.00464 D86 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D87 -3.12283 0.00000 0.00000 0.00000 0.00000 -3.12283 D88 0.01132 0.00000 0.00000 0.00000 0.00000 0.01132 D89 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D90 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D91 0.00420 0.00000 0.00000 0.00000 0.00000 0.00420 D92 -3.13501 0.00000 0.00000 0.00000 0.00000 -3.13501 D93 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D94 0.00294 0.00000 0.00000 0.00000 0.00000 0.00294 D95 -0.00192 0.00000 0.00000 -0.00000 -0.00000 -0.00192 D96 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D97 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D98 -3.13377 0.00000 0.00000 0.00000 0.00000 -3.13377 D99 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D100 0.00534 0.00000 0.00000 -0.00000 -0.00000 0.00534 D101 3.13375 0.00000 0.00000 0.00000 0.00000 3.13375 D102 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-0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12212 -0.00000 0.00000 -0.00000 -0.00000 3.12212 D122 0.00185 -0.00000 0.00000 -0.00000 -0.00000 0.00185 D123 -0.01631 -0.00000 0.00000 -0.00000 -0.00000 -0.01631 D124 -3.13658 0.00000 0.00000 0.00000 0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000255 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.949277D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901837 8.101477 6.704203 2 9 0 -1.704628 11.027360 3.033241 3 9 0 2.317926 9.179443 -0.077771 4 8 0 1.178728 8.316910 4.486451 5 7 0 1.080393 11.284861 4.982751 6 7 0 2.362981 11.070287 5.339873 7 7 0 2.165371 13.019811 4.214708 8 7 0 -0.479053 7.325824 6.511560 9 7 0 3.573587 4.012760 12.031493 10 6 0 2.969497 12.137814 4.858366 11 6 0 0.983827 12.443673 4.310759 12 6 0 0.046621 10.313049 5.239230 13 6 0 0.063799 9.133622 4.237088 14 6 0 -1.256564 8.316970 4.394167 15 6 0 -1.258384 7.086940 3.485869 16 6 0 -1.425892 7.893479 5.822666 17 6 0 -2.170079 7.374664 8.070930 18 6 0 -0.876430 7.028213 7.795199 19 6 0 2.818874 4.523979 11.315287 20 6 0 0.069651 6.386336 8.713029 21 6 0 -0.205989 6.278590 10.080088 22 6 0 0.689043 5.667147 10.935961 23 6 0 1.889059 5.153211 10.434085 24 6 0 2.177856 5.258767 9.070991 25 6 0 1.273027 5.869932 8.223216 26 6 0 0.190197 9.631058 2.809688 27 6 0 1.219917 9.176784 1.992224 28 6 0 1.314261 9.633881 0.690920 29 6 0 0.417204 10.536734 0.151822 30 6 0 -0.612060 11.000283 0.959347 31 6 0 -0.703514 10.541397 2.257949 32 1 0 4.029047 12.287949 4.982886 33 1 0 0.047255 12.817217 3.931554 34 1 0 1.001547 7.861363 5.326694 35 1 0 -2.084779 8.971391 4.123434 36 1 0 -2.727150 7.231300 8.980375 37 1 0 -1.121325 6.686787 10.484316 38 1 0 0.469759 5.590331 11.990848 39 1 0 3.104867 4.860944 8.684481 40 1 0 1.490014 5.946587 7.168351 41 1 0 1.939326 8.473082 2.378996 42 1 0 0.526708 10.869001 -0.869544 43 1 0 -1.338843 11.711818 0.596614 44 1 0 -0.907939 10.830795 5.206120 45 1 0 0.197116 9.919349 6.241629 46 1 0 -0.406005 6.452278 3.720476 47 1 0 -2.172322 6.512830 3.626474 48 1 0 -1.194023 7.384735 2.440861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844591 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649285 4.215697 4.782662 0.000000 5 N 5.381030 3.409287 5.618999 3.010767 0.000000 6 N 6.196251 4.676306 5.738308 3.116387 1.348558 7 N 7.487603 4.510279 5.761690 4.812961 2.185662 8 N 2.551202 5.225142 7.394475 2.798491 4.521405 9 N 9.328919 12.571106 13.225186 9.010477 10.429967 10 C 7.360141 5.139225 5.791541 4.236092 2.076466 11 C 6.299335 3.296328 5.629760 4.135097 1.343035 12 C 3.966182 2.905771 5.891892 2.415143 1.441834 13 C 3.993366 2.857066 4.868387 1.404375 2.493453 14 C 2.844226 3.065794 5.789565 2.437040 3.823111 15 C 3.753385 3.991355 5.465170 2.907492 5.033197 16 C 1.731700 4.204736 7.105282 2.957839 4.299814 17 C 1.712212 6.239964 9.476325 4.995080 5.949123 18 C 2.538591 6.273383 8.764437 4.102710 5.464254 19 C 8.172339 11.460730 12.317713 7.981817 9.425118 20 C 3.975781 7.546335 9.493911 4.777147 6.239562 21 C 4.689042 8.628719 10.861270 6.112361 7.259502 22 C 6.060376 9.844518 11.674407 6.989794 8.194668 23 C 6.749591 10.109041 11.264705 6.774062 8.244278 24 C 6.283786 9.208950 9.954454 5.600758 7.364234 25 C 4.971588 7.899452 8.997281 4.467662 6.313413 26 C 5.202647 2.364317 3.615052 2.348556 2.872232 27 C 6.351998 3.614043 2.343183 2.638608 3.661518 28 C 7.502220 4.067178 1.343407 4.019805 4.604372 29 C 7.738230 3.611850 2.346847 4.929152 4.933294 30 C 6.830045 2.344242 3.602206 4.779945 4.374147 31 C 5.527658 1.356269 4.054578 3.668434 3.340601 32 H 8.278081 6.185889 6.180695 4.913239 3.114602 33 H 6.214735 2.660761 5.870607 4.673426 2.126148 34 H 4.146274 4.754666 5.716504 0.972072 3.441635 35 H 2.843361 2.357975 6.089106 3.348225 4.013588 36 H 2.443089 7.129098 10.549789 6.052255 6.849069 37 H 4.411443 8.642878 11.384176 6.627363 7.500472 38 H 6.754415 10.701774 12.725918 8.015787 9.050634 39 H 7.106550 9.648443 9.800294 5.768636 7.685572 40 H 4.913994 7.288287 7.977661 3.592759 5.782889 41 H 6.502488 4.497863 2.584180 2.245944 3.927264 42 H 8.762177 4.498407 2.586498 5.968667 5.893120 43 H 7.264994 2.557231 4.498852 5.744075 5.027245 44 H 3.697169 2.322661 6.407236 3.345403 2.051715 45 H 3.622450 3.890768 6.706721 2.571386 2.056593 46 H 4.225122 4.805214 5.411461 2.564166 5.211197 47 H 3.539549 4.577296 6.402701 3.901769 5.932278 48 H 4.648272 3.725634 4.679558 3.268537 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844688 6.685057 0.000000 9 N 9.800613 12.008837 7.607229 0.000000 10 C 1.318834 1.356036 6.146607 10.855190 0.000000 11 C 2.201665 1.318032 5.759853 11.721641 2.082380 12 C 2.439070 3.586825 3.289174 9.913019 3.466702 13 C 3.202037 4.418096 2.955680 9.964666 4.225427 14 C 4.645020 5.818810 2.463787 10.009261 5.716110 15 C 5.693739 6.888560 3.133565 10.287187 6.728302 16 C 4.967973 6.462351 1.301272 8.865906 6.185765 17 C 6.454838 8.095324 2.300780 7.744556 7.708657 18 C 5.732431 7.613916 1.376304 6.844106 7.037340 19 C 8.875109 11.091639 6.465482 1.159261 9.984237 20 C 6.211034 8.284319 2.455643 5.378069 7.506466 21 C 7.213154 9.245003 3.729029 4.819456 8.466438 22 C 7.956896 10.070574 4.867339 3.501111 9.165542 23 C 7.822237 10.031969 5.070938 2.586498 9.002259 24 C 6.908637 9.155187 4.228779 3.502166 8.105194 25 C 6.045276 8.245313 2.849416 4.821269 7.313451 26 C 3.632383 4.166418 4.412012 11.316107 4.266780 27 C 4.012319 4.538963 5.170778 11.532295 4.476997 28 C 4.977533 4.960443 6.513289 12.857298 5.135863 29 C 5.566560 5.072356 7.180493 13.915874 5.588310 30 C 5.295732 4.731807 6.659309 13.745454 5.415153 31 C 4.379655 4.266374 5.336993 12.507552 4.775116 32 H 2.094259 2.144530 6.876226 10.879754 1.077355 33 H 3.224549 2.146541 6.090060 12.472469 3.140075 34 H 3.485809 5.403757 1.970503 8.147482 4.730770 35 H 5.066326 5.870419 3.315025 10.915242 6.009331 36 H 7.341696 8.952944 3.340348 7.705037 8.574183 37 H 7.603996 9.498293 4.074761 5.620175 8.837411 38 H 8.823246 10.887637 5.825356 3.481972 9.999526 39 H 7.091737 9.350328 4.862273 3.484480 8.222549 40 H 5.509782 7.694843 2.492166 5.633037 6.771719 41 H 3.961281 4.908531 4.923701 10.758065 4.542993 42 H 6.478370 5.758543 8.249021 14.924083 6.355003 43 H 6.050914 5.203937 7.413687 14.634339 6.075013 44 H 3.282402 3.901272 3.764696 10.637452 4.106548 45 H 2.613196 4.194676 2.693778 8.933693 3.810655 46 H 5.622787 7.070271 2.925502 9.532124 6.709256 47 H 6.653955 7.842346 3.442650 10.483804 7.719863 48 H 5.885562 6.796039 4.133429 11.228558 6.765426 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436322 1.547783 0.000000 14 C 4.696379 2.529180 1.560433 0.000000 15 C 5.865367 3.896806 2.549785 1.529047 0.000000 16 C 5.366271 2.891887 2.504235 1.499542 2.477738 17 C 7.055555 4.643962 4.773100 3.903977 4.683670 18 C 6.702916 4.263232 4.239921 3.656831 4.326623 19 C 10.730907 8.838392 8.884827 8.882448 9.191986 20 C 7.543675 5.242794 5.251825 4.913121 5.438541 21 C 8.526961 6.306708 6.508812 6.130937 6.726417 22 C 9.481640 7.379014 7.568506 7.321340 7.830209 23 C 9.563755 7.550167 7.588018 7.508989 7.869144 24 C 8.701056 6.691062 6.546018 6.559003 6.807610 25 C 7.655392 5.490859 5.291798 5.200811 5.507414 26 C 3.285402 2.527529 1.516868 2.516052 3.004686 27 C 4.012967 3.634663 2.525448 3.555498 3.569369 28 C 4.594273 4.770252 3.793312 4.696534 4.573526 29 C 4.610231 5.105790 4.333937 5.072114 5.081785 30 C 3.982737 4.384467 3.832074 4.406080 4.702690 31 C 3.267997 3.082675 2.547075 3.133268 3.707956 32 H 3.122398 4.452602 5.121444 6.637239 7.566273 33 H 1.077265 2.825045 3.696282 4.708097 5.894014 34 H 4.693613 2.632546 1.919702 2.485205 3.015900 35 H 4.637691 2.754617 2.157689 1.089726 2.154199 36 H 7.921205 5.584545 5.822971 4.937064 5.689263 37 H 8.699782 6.482654 6.813177 6.306005 7.011218 38 H 10.306130 8.250300 8.534665 8.253745 8.806872 39 H 9.006999 7.137792 6.876277 7.026591 7.142730 40 H 7.115770 4.987071 4.558902 4.567111 4.734424 41 H 4.517773 3.892139 2.721474 3.781401 3.656761 42 H 5.433607 6.152779 5.413272 6.115519 6.038224 43 H 4.441314 5.042811 4.676275 5.094425 5.453784 44 H 2.642314 1.086435 2.182589 2.664605 4.135036 45 H 3.274047 1.087406 2.157157 2.844981 4.211323 46 H 6.178743 4.173372 2.770778 2.157402 1.088295 47 H 6.753104 4.686827 3.498805 2.163998 1.088418 48 H 5.816562 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598629 5.684847 0.000000 20 C 3.586408 2.530903 1.466113 4.218809 0.000000 21 C 4.713986 3.015915 2.496426 3.708662 1.398727 22 C 5.964502 4.393017 3.763986 2.446815 2.417087 23 C 6.305803 5.195763 4.257615 1.427237 2.791573 24 C 5.520898 4.937780 3.753298 2.446975 2.417452 25 C 4.140234 3.760636 2.478907 3.709735 1.398107 26 C 3.835226 6.192163 5.724318 10.263401 6.737372 27 C 4.829023 7.189602 6.533418 10.541573 7.367424 28 C 6.072252 8.468130 7.877779 11.884954 8.743559 29 C 6.522444 8.910947 8.509078 12.905200 9.520549 30 C 5.828072 8.133090 7.910506 12.686974 9.048360 31 C 4.498945 6.780100 6.559993 11.430307 7.715593 32 H 7.054995 8.491499 7.722541 10.091732 8.026197 33 H 5.476282 7.188351 7.020934 11.444614 8.013691 34 H 2.477797 4.222194 3.211613 7.092536 3.809384 35 H 2.117408 4.259054 4.326420 9.774868 5.691086 36 H 3.478919 1.076091 2.207045 6.598468 2.933860 37 H 4.824919 2.719833 2.721745 4.570932 2.155494 38 H 6.851602 5.051568 4.634997 2.666802 3.396735 39 H 6.157437 5.875397 4.619373 2.667672 3.397083 40 H 3.755497 4.031170 2.676362 4.581131 2.144024 41 H 4.849690 7.105761 6.273068 9.809501 6.926050 42 H 7.579714 9.970714 9.581139 13.927794 10.589093 43 H 6.472937 8.681431 8.600558 13.558819 9.809220 44 H 3.045690 4.663151 4.600429 9.538710 5.745199 45 H 2.629417 3.927515 3.453223 7.856567 4.313496 46 H 2.745256 4.784266 4.142025 8.473449 5.015594 47 H 2.699372 4.527245 4.395819 9.380054 5.560169 48 H 3.427709 5.714058 5.375585 10.150995 6.475628 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015904 9.055261 9.003814 7.891237 6.680185 27 C 8.708977 9.622361 9.375602 8.147235 7.054315 28 C 10.085911 11.003942 10.739462 9.492786 8.420480 29 C 10.820841 11.835727 11.699299 10.512297 9.362631 30 C 10.278482 11.387188 11.411157 10.322180 9.090536 31 C 8.922158 10.050146 10.129323 9.089885 7.830307 32 H 8.945915 9.509456 9.230364 8.339599 7.699762 33 H 8.978989 10.029812 10.218227 9.385278 8.257461 34 H 5.153452 6.031263 5.848693 4.709243 3.525527 35 H 6.801673 8.063662 8.378198 7.512120 6.140205 36 H 2.910889 4.235713 5.266983 5.287549 4.292788 37 H 1.080678 2.126283 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290053 9.091652 8.712550 7.427753 6.432360 42 H 11.895510 12.901767 12.739635 11.533223 10.403171 43 H 10.988156 12.147117 12.256039 11.217133 9.955629 44 H 6.706032 7.876845 8.209128 7.450292 6.202390 45 H 5.305788 6.352950 6.569280 5.800831 4.634873 46 H 6.365126 7.340217 7.213005 6.060430 4.840758 47 H 6.750590 7.895010 8.042820 7.080924 5.780465 48 H 7.781873 8.869203 8.853063 7.736144 6.466575 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380329 32 H 5.149624 5.149235 5.730193 6.281030 6.275893 33 H 3.380921 4.288227 4.715998 4.429880 3.545414 34 H 3.182047 3.591199 4.972927 5.854772 5.615181 35 H 2.708617 3.937672 4.875912 4.948123 4.036923 36 H 7.235131 8.258238 9.529976 9.937615 9.111297 37 H 8.323986 9.154078 10.513232 11.133265 10.468555 38 H 10.034905 10.648843 12.031286 12.830907 12.334177 39 H 8.109407 8.183265 9.480728 10.594545 10.544417 40 H 5.853443 6.107325 7.455476 8.452931 8.277094 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896232 4.194360 5.172795 5.233393 4.260441 45 H 3.444035 4.433393 5.669204 6.124977 5.452127 46 H 3.360004 3.612950 4.718063 5.485958 5.324531 47 H 3.996495 4.612451 5.524010 5.913599 5.448414 48 H 2.664219 3.039707 3.796371 4.215548 3.950412 31 32 33 34 35 31 C 0.000000 32 H 5.733486 0.000000 33 H 2.923006 4.152120 0.000000 34 H 4.416674 5.373884 5.236180 0.000000 35 H 2.802293 7.008359 4.401451 3.493623 0.000000 36 H 7.761627 9.337870 8.024362 5.258284 5.199080 37 H 9.094268 9.389627 9.049114 5.699762 6.827040 38 H 10.982666 10.326575 10.833218 7.060548 8.936075 39 H 9.384649 8.349630 9.759180 4.970031 8.039363 40 H 7.073605 7.171877 7.730716 2.701235 5.585705 41 H 3.358151 5.069555 4.986169 3.153181 4.414158 42 H 3.376682 6.966400 5.203457 6.903964 5.945639 43 H 2.129215 6.955972 3.776903 6.532769 4.528225 44 H 2.969386 5.152375 2.546132 3.532450 2.452457 45 H 4.131318 4.677435 3.708982 2.391553 3.254600 46 H 4.352975 7.437635 6.384547 2.558643 3.053945 47 H 4.501067 8.581889 6.690657 3.844831 2.509811 48 H 3.199777 7.601569 5.768431 3.657284 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266496 0.000000 38 H 4.687851 2.450184 0.000000 39 H 6.302266 4.943056 4.290438 0.000000 40 H 4.766381 4.285162 4.942096 2.466784 0.000000 41 H 8.179011 8.846166 10.141872 7.359699 5.433505 42 H 10.992787 12.211350 13.901701 11.576833 9.474485 43 H 9.606762 11.093462 13.060329 11.493242 9.188473 44 H 5.523667 6.713992 8.682917 7.990039 5.784118 45 H 4.824694 5.494374 7.201961 6.325346 4.279397 46 H 5.801820 6.805601 8.361158 6.284896 3.967172 47 H 5.430312 6.940090 8.820110 7.494057 5.126229 48 H 6.718576 8.074007 9.858514 7.989541 5.623298 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653854 6.242865 4.712687 0.000000 45 H 4.477378 7.181870 6.118685 1.767529 0.000000 46 H 3.373988 6.437832 6.188009 4.650858 4.329035 47 H 4.722757 6.817269 6.074883 4.768518 4.904859 48 H 3.317559 5.104881 4.705939 4.427622 4.775497 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390044 0.0703934 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4044857433 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3646405955 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000019 0.000015 -0.000019 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1273 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2784. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1304 830. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000049 0.000004426 0.000001557 2 9 0.000002401 0.000003522 0.000001599 3 9 -0.000001731 -0.000001446 -0.000000823 4 8 -0.000000673 -0.000000970 -0.000000531 5 7 0.000003661 -0.000001008 0.000000309 6 7 0.000003572 -0.000002859 -0.000000372 7 7 0.000005958 -0.000002391 0.000000192 8 7 -0.000001183 0.000000925 0.000000003 9 7 -0.000003284 -0.000006301 -0.000002727 10 6 0.000004869 -0.000003472 -0.000000311 11 6 0.000005003 -0.000000710 0.000000743 12 6 0.000002452 0.000000486 0.000000590 13 6 0.000000125 0.000000713 0.000000271 14 6 -0.000000796 0.000002551 0.000000692 15 6 -0.000003031 0.000002833 0.000000421 16 6 -0.000000712 0.000002315 0.000000748 17 6 -0.000000495 0.000002807 0.000000847 18 6 -0.000000964 0.000001276 0.000000293 19 6 -0.000002807 -0.000005044 -0.000002248 20 6 -0.000001464 -0.000000463 -0.000000435 21 6 -0.000000981 -0.000000393 -0.000000262 22 6 -0.000001465 -0.000001910 -0.000000905 23 6 -0.000002388 -0.000003514 -0.000001596 24 6 -0.000002878 -0.000003548 -0.000001723 25 6 -0.000002451 -0.000002045 -0.000001170 26 6 0.000000331 0.000000853 0.000000420 27 6 -0.000000730 -0.000000419 -0.000000250 28 6 -0.000000787 -0.000000151 -0.000000170 29 6 0.000000324 0.000001215 0.000000454 30 6 0.000001342 0.000002510 0.000001106 31 6 0.000001277 0.000002374 0.000001025 32 1 0.000005152 -0.000005175 -0.000000852 33 1 0.000005375 0.000000844 0.000001243 34 1 -0.000001021 -0.000000971 -0.000000462 35 1 -0.000000022 0.000003788 0.000001292 36 1 -0.000000147 0.000003470 0.000001158 37 1 -0.000000177 0.000000774 0.000000244 38 1 -0.000001025 -0.000001858 -0.000000807 39 1 -0.000003666 -0.000004776 -0.000002293 40 1 -0.000002841 -0.000002073 -0.000001233 41 1 -0.000001576 -0.000001518 -0.000000796 42 1 0.000000265 0.000001336 0.000000506 43 1 0.000002192 0.000003630 0.000001629 44 1 0.000003183 0.000001861 0.000001210 45 1 0.000002402 -0.000000004 0.000000421 46 1 -0.000003789 0.000001496 -0.000000157 47 1 -0.000003757 0.000004068 0.000000713 48 1 -0.000003096 0.000002949 0.000000436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006301 RMS 0.000002235 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 0.000000035 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 43 DE= -4.91D-11 DEPred=-1.95D-11 R= 2.52D+00 Trust test= 2.52D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00212 0.00237 0.00303 0.00346 0.00616 Eigenvalues --- 0.00863 0.01127 0.01366 0.01687 0.01782 Eigenvalues --- 0.01840 0.01884 0.01923 0.02110 0.02122 Eigenvalues --- 0.02183 0.02192 0.02228 0.02238 0.02242 Eigenvalues --- 0.02248 0.02256 0.02268 0.02272 0.02282 Eigenvalues --- 0.02297 0.02310 0.02316 0.02323 0.02538 Eigenvalues --- 0.02650 0.02713 0.02900 0.03859 0.04566 Eigenvalues --- 0.04965 0.05103 0.05370 0.05452 0.05624 Eigenvalues --- 0.05703 0.05895 0.06121 0.06512 0.06872 Eigenvalues --- 0.07440 0.08164 0.08364 0.09626 0.12807 Eigenvalues --- 0.15451 0.15774 0.15861 0.15902 0.15977 Eigenvalues --- 0.15998 0.16000 0.16002 0.16003 0.16007 Eigenvalues --- 0.16046 0.16084 0.16247 0.16813 0.17329 Eigenvalues --- 0.19025 0.19348 0.20504 0.22043 0.22197 Eigenvalues --- 0.22833 0.22988 0.23133 0.23857 0.23925 Eigenvalues --- 0.24387 0.24519 0.24608 0.24990 0.25007 Eigenvalues --- 0.25170 0.25603 0.25772 0.26035 0.26888 Eigenvalues --- 0.29470 0.29893 0.30843 0.31358 0.32271 Eigenvalues --- 0.33326 0.34264 0.34698 0.34944 0.35029 Eigenvalues --- 0.35098 0.35149 0.35325 0.35839 0.35946 Eigenvalues --- 0.35953 0.35992 0.36025 0.36068 0.36171 Eigenvalues --- 0.36374 0.36469 0.36518 0.36797 0.38074 Eigenvalues --- 0.39250 0.40372 0.41417 0.42328 0.42925 Eigenvalues --- 0.43303 0.43946 0.46111 0.46212 0.46717 Eigenvalues --- 0.47217 0.47549 0.47641 0.48070 0.48447 Eigenvalues --- 0.48875 0.49237 0.50133 0.52240 0.52831 Eigenvalues --- 0.53291 0.53702 0.54677 0.55949 0.60211 Eigenvalues --- 0.63884 0.67303 1.28560 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-2.56191541D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12478772D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002719 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 -0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65388 R6 1.83695 0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 -0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 -0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 -0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 -0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 -0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 -0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 -0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 -0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85595 0.00000 0.00000 -0.00000 -0.00000 1.85595 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12652 0.00000 0.00000 0.00000 0.00000 2.12652 A5 2.23828 0.00000 0.00000 0.00000 0.00000 2.23828 A6 1.78433 0.00000 0.00000 0.00000 0.00000 1.78433 A7 1.78512 0.00000 0.00000 0.00000 0.00000 1.78512 A8 1.95843 -0.00000 0.00000 0.00000 0.00000 1.95843 A9 2.01205 -0.00000 0.00000 -0.00000 -0.00000 2.01205 A10 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A11 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A12 1.92748 0.00000 0.00000 0.00000 0.00000 1.92748 A13 2.13866 0.00000 0.00000 0.00000 0.00000 2.13866 A14 2.21698 -0.00000 0.00000 -0.00000 -0.00000 2.21698 A15 1.97194 -0.00000 0.00000 -0.00000 -0.00000 1.97194 A16 1.87898 0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.88470 0.00000 0.00000 0.00000 0.00000 1.88470 A18 1.93174 0.00000 0.00000 0.00000 0.00000 1.93174 A19 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A20 1.89888 -0.00000 0.00000 0.00000 0.00000 1.89888 A21 1.91452 0.00000 0.00000 0.00000 0.00000 1.91452 A22 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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 0.000027 0.000004 NO Predicted change in Energy=-8.584072D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901845 8.101465 6.704201 2 9 0 -1.704621 11.027371 3.033247 3 9 0 2.317911 9.179429 -0.077777 4 8 0 1.178724 8.316903 4.486447 5 7 0 1.080407 11.284855 4.982747 6 7 0 2.362995 11.070274 5.339861 7 7 0 2.165390 13.019799 4.214697 8 7 0 -0.479054 7.325833 6.511564 9 7 0 3.573594 4.012783 12.031500 10 6 0 2.969514 12.137798 4.858352 11 6 0 0.983843 12.443668 4.310756 12 6 0 0.046631 10.313049 5.239232 13 6 0 0.063798 9.133622 4.237089 14 6 0 -1.256568 8.316977 4.394172 15 6 0 -1.258398 7.086949 3.485870 16 6 0 -1.425895 7.893483 5.822670 17 6 0 -2.170089 7.374646 8.070926 18 6 0 -0.876435 7.028210 7.795200 19 6 0 2.818881 4.523997 11.315292 20 6 0 0.069648 6.386336 8.713031 21 6 0 -0.206013 6.278548 10.080082 22 6 0 0.689022 5.667110 10.935957 23 6 0 1.889062 5.153222 10.434089 24 6 0 2.177880 5.258820 9.071002 25 6 0 1.273047 5.869979 8.223227 26 6 0 0.190195 9.631057 2.809689 27 6 0 1.219909 9.176776 1.992221 28 6 0 1.314252 9.633873 0.690918 29 6 0 0.417200 10.536732 0.151823 30 6 0 -0.612059 11.000287 0.959350 31 6 0 -0.703513 10.541402 2.257952 32 1 0 4.029066 12.287927 4.982864 33 1 0 0.047270 12.817218 3.931557 34 1 0 1.001543 7.861358 5.326691 35 1 0 -2.084781 8.971402 4.123442 36 1 0 -2.727163 7.231274 8.980368 37 1 0 -1.121369 6.686706 10.484305 38 1 0 0.469721 5.590261 11.990837 39 1 0 3.104909 4.861034 8.684499 40 1 0 1.490052 5.946665 7.168367 41 1 0 1.939314 8.473070 2.378991 42 1 0 0.526702 10.868998 -0.869544 43 1 0 -1.338839 11.711827 0.596620 44 1 0 -0.907927 10.830800 5.206126 45 1 0 0.197129 9.919348 6.241630 46 1 0 -0.406021 6.452284 3.720472 47 1 0 -2.172337 6.512842 3.626479 48 1 0 -1.194041 7.384745 2.440863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844603 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649290 4.215698 4.782660 0.000000 5 N 5.381051 3.409285 5.618998 3.010768 0.000000 6 N 6.196273 4.676303 5.738303 3.116387 1.348558 7 N 7.487624 4.510275 5.761687 4.812961 2.185662 8 N 2.551202 5.225140 7.394474 2.798490 4.521401 9 N 9.328920 12.571100 13.225186 9.010475 10.429954 10 C 7.360163 5.139221 5.791536 4.236093 2.076466 11 C 6.299355 3.296325 5.629761 4.135098 1.343035 12 C 3.966201 2.905771 5.891892 2.415144 1.441834 13 C 3.993373 2.857066 4.868387 1.404375 2.493452 14 C 2.844226 3.065795 5.789564 2.437040 3.823110 15 C 3.753374 3.991354 5.465166 2.907491 5.033196 16 C 1.731700 4.204738 7.105281 2.957840 4.299817 17 C 1.712212 6.239973 9.476325 4.995086 5.949144 18 C 2.538591 6.273386 8.764437 4.102713 5.464261 19 C 8.172340 11.460725 12.317713 7.981815 9.425107 20 C 3.975781 7.546335 9.493911 4.777148 6.239563 21 C 4.689042 8.628732 10.861280 6.112376 7.259533 22 C 6.060376 9.844528 11.674416 6.989805 8.194690 23 C 6.749592 10.109038 11.264705 6.774061 8.244270 24 C 6.283787 9.208935 9.954443 5.600743 7.364196 25 C 4.971589 7.899436 8.997270 4.467645 6.313376 26 C 5.202652 2.364317 3.615052 2.348555 2.872230 27 C 6.352000 3.614043 2.343183 2.638606 3.661516 28 C 7.502222 4.067178 1.343407 4.019804 4.604370 29 C 7.738233 3.611850 2.346847 4.929151 4.933291 30 C 6.830051 2.344243 3.602206 4.779945 4.374145 31 C 5.527666 1.356269 4.054578 3.668433 3.340598 32 H 8.278104 6.185885 6.180687 4.913239 3.114602 33 H 6.214754 2.660758 5.870611 4.673428 2.126149 34 H 4.146279 4.754666 5.716503 0.972072 3.441635 35 H 2.843361 2.357976 6.089106 3.348225 4.013587 36 H 2.443088 7.129108 10.549790 6.052261 6.849094 37 H 4.411443 8.642906 11.384195 6.627388 7.500529 38 H 6.754415 10.701791 12.725933 8.015805 9.050672 39 H 7.106552 9.648417 9.800275 5.768610 7.685510 40 H 4.913997 7.288259 7.977639 3.592721 5.782821 41 H 6.502489 4.497863 2.584180 2.245942 3.927264 42 H 8.762180 4.498407 2.586498 5.968666 5.893118 43 H 7.265002 2.557231 4.498852 5.744074 5.027242 44 H 3.697189 2.322663 6.407237 3.345404 2.051715 45 H 3.622473 3.890769 6.706720 2.571386 2.056593 46 H 4.225113 4.805212 5.411453 2.564164 5.211195 47 H 3.539531 4.577297 6.402697 3.901768 5.932277 48 H 4.648262 3.725632 4.679556 3.268539 5.181230 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844685 6.685054 0.000000 9 N 9.800600 12.008821 7.607230 0.000000 10 C 1.318834 1.356036 6.146604 10.855176 0.000000 11 C 2.201665 1.318032 5.759849 11.721626 2.082381 12 C 2.439070 3.586825 3.289169 9.913008 3.466703 13 C 3.202036 4.418095 2.955677 9.964663 4.225426 14 C 4.645020 5.818809 2.463787 10.009263 5.716109 15 C 5.693738 6.888558 3.133571 10.287198 6.728300 16 C 4.967977 6.462354 1.301272 8.865906 6.185769 17 C 6.454861 8.095346 2.300780 7.744557 7.708681 18 C 5.732441 7.613924 1.376304 6.844107 7.037350 19 C 8.875098 11.091626 6.465482 1.159261 9.984225 20 C 6.211038 8.284321 2.455643 5.378070 7.506470 21 C 7.213192 9.245040 3.729031 4.819456 8.466478 22 C 7.956925 10.070602 4.867341 3.501110 9.165573 23 C 7.822230 10.031961 5.070938 2.586498 9.002251 24 C 6.908595 9.155144 4.228778 3.502167 8.105150 25 C 6.045234 8.245273 2.849414 4.821269 7.313408 26 C 3.632379 4.166415 4.412010 11.316103 4.266777 27 C 4.012315 4.538960 5.170777 11.532293 4.476993 28 C 4.977528 4.960439 6.513288 12.857297 5.135858 29 C 5.566555 5.072351 7.180492 13.915871 5.588304 30 C 5.295727 4.731801 6.659308 13.745451 5.415146 31 C 4.379650 4.266369 5.336992 12.507547 4.775111 32 H 2.094259 2.144530 6.876224 10.879740 1.077355 33 H 3.224549 2.146541 6.090055 12.472455 3.140075 34 H 3.485809 5.403756 1.970503 8.147480 4.730770 35 H 5.066325 5.870417 3.315025 10.915242 6.009330 36 H 7.341725 8.952973 3.340348 7.705040 8.574213 37 H 7.604063 9.498360 4.074766 5.620174 8.837482 38 H 8.823294 10.887685 5.825359 3.481971 9.999578 39 H 7.091665 9.350256 4.862270 3.484481 8.222471 40 H 5.509703 7.694769 2.492162 5.633037 6.771640 41 H 3.961278 4.908531 4.923700 10.758065 4.542991 42 H 6.478364 5.758538 8.249020 14.924081 6.354996 43 H 6.050909 5.203930 7.413686 14.634335 6.075007 44 H 3.282402 3.901272 3.764690 10.637439 4.106548 45 H 2.613196 4.194676 2.693773 8.933679 3.810656 46 H 5.622784 7.070267 2.925512 9.532139 6.709253 47 H 6.653954 7.842344 3.442655 10.483816 7.719862 48 H 5.885560 6.796035 4.133435 11.228570 6.765423 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436322 1.547783 0.000000 14 C 4.696378 2.529180 1.560432 0.000000 15 C 5.865366 3.896806 2.549785 1.529047 0.000000 16 C 5.366274 2.891890 2.504236 1.499542 2.477738 17 C 7.055575 4.643980 4.773107 3.903976 4.683662 18 C 6.702922 4.263237 4.239924 3.656832 4.326624 19 C 10.730894 8.838382 8.884823 8.882449 9.191995 20 C 7.543676 5.242793 5.251825 4.913122 5.438545 21 C 8.526991 6.306731 6.508826 6.130941 6.726415 22 C 9.481663 7.379030 7.568516 7.321343 7.830209 23 C 9.563746 7.550160 7.588016 7.508991 7.869152 24 C 8.701018 6.691032 6.546003 6.559002 6.807625 25 C 7.655355 5.490828 5.291781 5.200810 5.507430 26 C 3.285400 2.527529 1.516868 2.516051 3.004684 27 C 4.012967 3.634663 2.525448 3.555497 3.569366 28 C 4.594273 4.770252 3.793312 4.696533 4.573522 29 C 4.610229 5.105790 4.333937 5.072113 5.081781 30 C 3.982734 4.384468 3.832074 4.406080 4.702688 31 C 3.267994 3.082675 2.547075 3.133268 3.707954 32 H 3.122399 4.452602 5.121443 6.637238 7.566270 33 H 1.077265 2.825045 3.696283 4.708097 5.894013 34 H 4.693612 2.632545 1.919702 2.485206 3.015903 35 H 4.637689 2.754617 2.157689 1.089726 2.154199 36 H 7.921230 5.584565 5.822979 4.937064 5.689254 37 H 8.699841 6.482698 6.813203 6.306012 7.011210 38 H 10.306170 8.250327 8.534681 8.253749 8.806869 39 H 9.006936 7.137745 6.876251 7.026588 7.142751 40 H 7.115703 4.987016 4.558869 4.567106 4.734449 41 H 4.517774 3.892139 2.721473 3.781399 3.656758 42 H 5.433606 6.152780 5.413272 6.115519 6.038221 43 H 4.441311 5.042812 4.676275 5.094425 5.453781 44 H 2.642314 1.086435 2.182589 2.664606 4.135037 45 H 3.274047 1.087406 2.157157 2.844983 4.211324 46 H 6.178741 4.173372 2.770776 2.157402 1.088295 47 H 6.753102 4.686828 3.498804 2.163998 1.088418 48 H 5.816560 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598631 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713988 3.015913 2.496426 3.708662 1.398727 22 C 5.964504 4.393016 3.763987 2.446815 2.417087 23 C 6.305804 5.195765 4.257615 1.427237 2.791573 24 C 5.520897 4.937783 3.753298 2.446975 2.417453 25 C 4.140233 3.760639 2.478907 3.709736 1.398107 26 C 3.835227 6.192168 5.724320 10.263398 6.737373 27 C 4.829022 7.189604 6.533419 10.541571 7.367424 28 C 6.072252 8.468132 7.877780 11.884952 8.743560 29 C 6.522444 8.910951 8.509080 12.905197 9.520550 30 C 5.828073 8.133095 7.910508 12.686971 9.048361 31 C 4.498947 6.780107 6.559995 11.430303 7.715594 32 H 7.054999 8.491524 7.722551 10.091720 8.026202 33 H 5.476285 7.188369 7.020939 11.444601 8.013691 34 H 2.477798 4.222199 3.211616 7.092534 3.809385 35 H 2.117408 4.259054 4.326420 9.774867 5.691086 36 H 3.478919 1.076091 2.207046 6.598471 2.933861 37 H 4.824924 2.719830 2.721746 4.570932 2.155494 38 H 6.851604 5.051567 4.634997 2.666802 3.396735 39 H 6.157434 5.875400 4.619373 2.667673 3.397083 40 H 3.755495 4.031175 2.676363 4.581131 2.144025 41 H 4.849688 7.105762 6.273068 9.809500 6.926050 42 H 7.579714 9.970717 9.581140 13.927791 10.589094 43 H 6.472938 8.681438 8.600561 13.558815 9.809221 44 H 3.045693 4.663167 4.600433 9.538698 5.745197 45 H 2.629423 3.927538 3.453230 7.856555 4.313496 46 H 2.745256 4.784260 4.142028 8.473463 5.015601 47 H 2.699370 4.527231 4.395817 9.380064 5.560171 48 H 3.427709 5.714051 5.375586 10.151006 6.475633 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782291 2.404398 1.382375 0.000000 26 C 8.015916 9.055271 9.003812 7.891223 6.680170 27 C 8.708988 9.622370 9.375601 8.147222 7.054301 28 C 10.085922 11.003951 10.739461 9.492774 8.420468 29 C 10.820853 11.835736 11.699298 10.512284 9.362618 30 C 10.278494 11.387197 11.411155 10.322166 9.090522 31 C 8.922171 10.050156 10.129321 9.089870 7.830293 32 H 8.945958 9.509491 9.230357 8.339551 7.699718 33 H 8.979016 10.029831 10.218217 9.385243 8.257427 34 H 5.153465 6.031273 5.848693 4.709229 3.525511 35 H 6.801676 8.063664 8.378198 7.512117 6.140202 36 H 2.910886 4.235712 5.266986 5.287555 4.292793 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150517 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136880 1.079676 41 H 8.290064 9.091661 8.712550 7.427741 6.432347 42 H 11.895521 12.901777 12.739633 11.533211 10.403159 43 H 10.988169 12.147127 12.256037 11.217119 9.955615 44 H 6.706051 7.876858 8.209119 7.450263 6.202361 45 H 5.305814 6.352967 6.569270 5.800797 4.634838 46 H 6.365126 7.340220 7.213017 6.060451 4.840780 47 H 6.750579 7.895004 8.042828 7.080945 5.780487 48 H 7.781873 8.869206 8.853072 7.736159 6.466589 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385750 1.380329 32 H 5.149620 5.149230 5.730186 6.281021 6.275885 33 H 3.380923 4.288231 4.716002 4.429883 3.545415 34 H 3.182047 3.591198 4.972926 5.854771 5.615181 35 H 2.708617 3.937671 4.875912 4.948123 4.036925 36 H 7.235138 8.258241 9.529979 9.937619 9.111303 37 H 8.324010 9.154099 10.513253 11.133288 10.468579 38 H 10.034921 10.648859 12.031301 12.830923 12.334194 39 H 8.109382 8.183242 9.480706 10.594522 10.544393 40 H 5.853413 6.107298 7.455452 8.452906 8.277068 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896233 4.194361 5.172796 5.233395 4.260443 45 H 3.444035 4.433392 5.669203 6.124977 5.452127 46 H 3.360000 3.612943 4.718056 5.485952 5.324526 47 H 3.996494 4.612448 5.524007 5.913597 5.448413 48 H 2.664218 3.039706 3.796369 4.215545 3.950408 31 32 33 34 35 31 C 0.000000 32 H 5.733480 0.000000 33 H 2.923006 4.152120 0.000000 34 H 4.416674 5.373883 5.236180 0.000000 35 H 2.802294 7.008357 4.401450 3.493624 0.000000 36 H 7.761635 9.337902 8.024385 5.258290 5.199080 37 H 9.094293 9.389703 9.049166 5.699785 6.827048 38 H 10.982683 10.326633 10.833253 7.060563 8.936079 39 H 9.384624 8.349546 9.759124 4.970007 8.039357 40 H 7.073578 7.171793 7.730657 2.701196 5.585699 41 H 3.358152 5.069551 4.986173 3.153180 4.414158 42 H 3.376682 6.966391 5.203460 6.903963 5.945639 43 H 2.129215 6.955964 3.776902 6.532769 4.528226 44 H 2.969388 5.152375 2.546132 3.532449 2.452458 45 H 4.131318 4.677435 3.708982 2.391551 3.254602 46 H 4.352971 7.437632 6.384546 2.558646 3.053945 47 H 4.501067 8.581887 6.690657 3.844832 2.509812 48 H 3.199774 7.601567 5.768430 3.657288 2.478300 36 37 38 39 40 36 H 0.000000 37 H 2.266486 0.000000 38 H 4.687848 2.450183 0.000000 39 H 6.302273 4.943056 4.290438 0.000000 40 H 4.766389 4.285163 4.942096 2.466783 0.000000 41 H 8.179012 8.846185 10.141887 7.359677 5.433478 42 H 10.992791 12.211372 13.901717 11.576810 9.474462 43 H 9.606770 11.093487 13.060346 11.493218 9.188448 44 H 5.523686 6.714033 8.682940 7.989996 5.784069 45 H 4.824719 5.494425 7.201992 6.325294 4.279334 46 H 5.801813 6.805595 8.361157 6.284924 3.967206 47 H 5.430294 6.940068 8.820097 7.494089 5.126268 48 H 6.718567 8.074002 9.858513 7.989561 5.623320 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653855 6.242868 4.712690 0.000000 45 H 4.477377 7.181870 6.118685 1.767529 0.000000 46 H 3.373981 6.437825 6.188004 4.650858 4.329037 47 H 4.722753 6.817267 6.074883 4.768519 4.904861 48 H 3.317559 5.104877 4.705936 4.427622 4.775499 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390042 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4044418599 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3645967101 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000016 -0.000009 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2545. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3558 3309. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2545. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2406 1383. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000150 0.000004239 0.000001371 2 9 0.000002407 0.000003542 0.000001651 3 9 -0.000001731 -0.000001431 -0.000000826 4 8 -0.000000801 -0.000000984 -0.000000364 5 7 0.000003812 -0.000000806 0.000000304 6 7 0.000003572 -0.000002876 -0.000000220 7 7 0.000005701 -0.000002133 0.000000304 8 7 -0.000001309 0.000000846 0.000000279 9 7 -0.000003136 -0.000006378 -0.000002642 10 6 0.000004885 -0.000003846 -0.000000443 11 6 0.000004998 -0.000000709 0.000000630 12 6 0.000002462 0.000000415 0.000000587 13 6 0.000000330 0.000000787 0.000000241 14 6 -0.000000784 0.000002565 0.000000707 15 6 -0.000003013 0.000002756 0.000000419 16 6 -0.000000631 0.000002472 0.000000727 17 6 -0.000000150 0.000003027 0.000000999 18 6 -0.000000949 0.000000972 0.000000082 19 6 -0.000003207 -0.000004851 -0.000002499 20 6 -0.000001522 -0.000000412 -0.000000455 21 6 -0.000000907 -0.000000398 -0.000000381 22 6 -0.000001227 -0.000001942 -0.000000939 23 6 -0.000002320 -0.000003535 -0.000001535 24 6 -0.000002992 -0.000003584 -0.000001609 25 6 -0.000002463 -0.000002069 -0.000001067 26 6 0.000000281 0.000000890 0.000000280 27 6 -0.000000780 -0.000000358 -0.000000245 28 6 -0.000000786 -0.000000179 -0.000000143 29 6 0.000000308 0.000001240 0.000000450 30 6 0.000001341 0.000002490 0.000001117 31 6 0.000001372 0.000002224 0.000001017 32 1 0.000005175 -0.000005139 -0.000000830 33 1 0.000005463 0.000000793 0.000001247 34 1 -0.000001027 -0.000000874 -0.000000544 35 1 -0.000000023 0.000003809 0.000001296 36 1 -0.000000130 0.000003507 0.000001198 37 1 -0.000000185 0.000000858 0.000000255 38 1 -0.000001007 -0.000001821 -0.000000839 39 1 -0.000003713 -0.000004804 -0.000002290 40 1 -0.000002876 -0.000002128 -0.000001197 41 1 -0.000001582 -0.000001489 -0.000000807 42 1 0.000000272 0.000001340 0.000000502 43 1 0.000002180 0.000003638 0.000001622 44 1 0.000003176 0.000001837 0.000001180 45 1 0.000002374 -0.000000007 0.000000405 46 1 -0.000003831 0.000001508 -0.000000172 47 1 -0.000003784 0.000004047 0.000000707 48 1 -0.000003095 0.000002952 0.000000470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006378 RMS 0.000002237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000314 RMS 0.000000070 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 44 DE= 0.00D+00 DEPred=-8.58D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 7.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00200 0.00272 0.00312 0.00357 0.00609 Eigenvalues --- 0.00859 0.01129 0.01365 0.01687 0.01782 Eigenvalues --- 0.01840 0.01880 0.01923 0.02110 0.02122 Eigenvalues --- 0.02183 0.02192 0.02228 0.02236 0.02242 Eigenvalues --- 0.02248 0.02256 0.02268 0.02273 0.02282 Eigenvalues --- 0.02298 0.02310 0.02317 0.02323 0.02538 Eigenvalues --- 0.02634 0.02718 0.02929 0.03855 0.04554 Eigenvalues --- 0.04970 0.05081 0.05373 0.05435 0.05622 Eigenvalues --- 0.05703 0.05902 0.06091 0.06510 0.06839 Eigenvalues --- 0.07440 0.08074 0.08334 0.09621 0.12801 Eigenvalues --- 0.15453 0.15770 0.15822 0.15901 0.15974 Eigenvalues --- 0.15998 0.16000 0.16002 0.16003 0.16007 Eigenvalues --- 0.16046 0.16077 0.16233 0.16807 0.17333 Eigenvalues --- 0.19028 0.19340 0.20592 0.22043 0.22189 Eigenvalues --- 0.22833 0.22960 0.23142 0.23864 0.23926 Eigenvalues --- 0.24437 0.24541 0.24608 0.24989 0.25003 Eigenvalues --- 0.25170 0.25615 0.25785 0.25950 0.26884 Eigenvalues --- 0.29449 0.29866 0.30813 0.31304 0.32264 Eigenvalues --- 0.33336 0.34307 0.34679 0.34944 0.35031 Eigenvalues --- 0.35098 0.35151 0.35321 0.35839 0.35946 Eigenvalues --- 0.35952 0.35991 0.36024 0.36067 0.36172 Eigenvalues --- 0.36374 0.36471 0.36527 0.36813 0.38056 Eigenvalues --- 0.39253 0.40389 0.41351 0.42329 0.42924 Eigenvalues --- 0.43270 0.43897 0.46116 0.46259 0.46707 Eigenvalues --- 0.47214 0.47550 0.47631 0.48071 0.48421 Eigenvalues --- 0.48864 0.49231 0.50114 0.52246 0.52815 Eigenvalues --- 0.53289 0.53707 0.54661 0.55923 0.60218 Eigenvalues --- 0.63799 0.67310 1.28496 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-1.13545952D-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= 1.99854768D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006143 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 -0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 -0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 -0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 -0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 -0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 -0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 -0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 -0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 -0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 -0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 -0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 -0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 -0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 -0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 -0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 -0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 -0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 -0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85595 -0.00000 0.00000 0.00000 0.00000 1.85596 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12652 -0.00000 0.00000 0.00000 0.00000 2.12652 A5 2.23828 -0.00000 0.00000 -0.00000 -0.00000 2.23828 A6 1.78433 -0.00000 0.00000 -0.00000 -0.00000 1.78433 A7 1.78512 -0.00000 0.00000 -0.00000 -0.00000 1.78512 A8 1.95843 0.00000 0.00000 -0.00000 -0.00000 1.95843 A9 2.01205 0.00000 0.00000 0.00000 0.00000 2.01205 A10 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A11 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A12 1.92748 -0.00000 0.00000 -0.00000 -0.00000 1.92748 A13 2.13866 0.00000 0.00000 -0.00000 -0.00000 2.13865 A14 2.21698 -0.00000 0.00000 0.00000 0.00000 2.21698 A15 1.97194 0.00000 0.00000 0.00000 0.00000 1.97194 A16 1.87898 -0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.88470 -0.00000 0.00000 0.00000 0.00000 1.88470 A18 1.93174 -0.00000 0.00000 -0.00000 -0.00000 1.93174 A19 1.89592 -0.00000 0.00000 0.00000 0.00000 1.89592 A20 1.89888 0.00000 0.00000 -0.00000 -0.00000 1.89888 A21 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-0.00300 0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12212 -0.00000 0.00000 -0.00000 -0.00000 3.12212 D122 0.00185 -0.00000 0.00000 -0.00000 -0.00000 0.00185 D123 -0.01631 -0.00000 0.00000 -0.00000 -0.00000 -0.01631 D124 -3.13658 0.00000 0.00000 0.00000 0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000387 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-4.864145D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901828 8.101489 6.704205 2 9 0 -1.704635 11.027347 3.033233 3 9 0 2.317947 9.179459 -0.077760 4 8 0 1.178734 8.316917 4.486457 5 7 0 1.080377 11.284870 4.982753 6 7 0 2.362966 11.070304 5.339877 7 7 0 2.165343 13.019830 4.214717 8 7 0 -0.479050 7.325816 6.511556 9 7 0 3.573578 4.012734 12.031484 10 6 0 2.969474 12.137837 4.858375 11 6 0 0.983803 12.443682 4.310764 12 6 0 0.046611 10.313050 5.239230 13 6 0 0.063801 9.133622 4.237089 14 6 0 -1.256559 8.316963 4.394164 15 6 0 -1.258369 7.086932 3.485867 16 6 0 -1.425888 7.893475 5.822663 17 6 0 -2.170069 7.374678 8.070933 18 6 0 -0.876425 7.028216 7.795198 19 6 0 2.818867 4.523959 11.315281 20 6 0 0.069654 6.386334 8.713027 21 6 0 -0.205959 6.278643 10.080095 22 6 0 0.689070 5.667193 10.935968 23 6 0 1.889055 5.153197 10.434080 24 6 0 2.177825 5.258699 9.070976 25 6 0 1.272999 5.869871 8.223202 26 6 0 0.190201 9.631058 2.809689 27 6 0 1.219928 9.176791 1.992229 28 6 0 1.314275 9.633889 0.690926 29 6 0 0.417214 10.536735 0.151824 30 6 0 -0.612057 11.000277 0.959344 31 6 0 -0.703514 10.541391 2.257946 32 1 0 4.029023 12.287980 4.982897 33 1 0 0.047229 12.817219 3.931556 34 1 0 1.001551 7.861368 5.326698 35 1 0 -2.084776 8.971379 4.123426 36 1 0 -2.727138 7.231321 8.980381 37 1 0 -1.121270 6.686889 10.484331 38 1 0 0.469808 5.590420 11.990862 39 1 0 3.104812 4.860829 8.684458 40 1 0 1.489964 5.946485 7.168330 41 1 0 1.939340 8.473095 2.379005 42 1 0 0.526720 10.869003 -0.869542 43 1 0 -1.338843 11.711807 0.596608 44 1 0 -0.907952 10.830789 5.206115 45 1 0 0.197104 9.919353 6.241630 46 1 0 -0.405987 6.452276 3.720478 47 1 0 -2.172303 6.512816 3.626471 48 1 0 -1.194007 7.384726 2.440859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844579 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649279 4.215697 4.782662 0.000000 5 N 5.381010 3.409287 5.618997 3.010769 0.000000 6 N 6.196233 4.676305 5.738302 3.116388 1.348558 7 N 7.487580 4.510280 5.761692 4.812966 2.185662 8 N 2.551202 5.225143 7.394475 2.798491 4.521411 9 N 9.328917 12.571111 13.225182 9.010477 10.429986 10 C 7.360121 5.139224 5.791538 4.236096 2.076466 11 C 6.299311 3.296329 5.629762 4.135101 1.343035 12 C 3.966163 2.905771 5.891890 2.415144 1.441834 13 C 3.993358 2.857066 4.868387 1.404375 2.493453 14 C 2.844227 3.065793 5.789567 2.437040 3.823111 15 C 3.753396 3.991353 5.465175 2.907492 5.033198 16 C 1.731700 4.204733 7.105283 2.957838 4.299811 17 C 1.712213 6.239955 9.476324 4.995074 5.949105 18 C 2.538590 6.273380 8.764435 4.102706 5.464250 19 C 8.172337 11.460734 12.317710 7.981817 9.425135 20 C 3.975780 7.546334 9.493909 4.777144 6.239564 21 C 4.689042 8.628701 10.861255 6.112342 7.259467 22 C 6.060377 9.844505 11.674393 6.989778 8.194643 23 C 6.749590 10.109045 11.264702 6.774061 8.244291 24 C 6.283783 9.208970 9.954464 5.600776 7.364284 25 C 4.971585 7.899471 8.997292 4.467682 6.313464 26 C 5.202641 2.364317 3.615052 2.348556 2.872232 27 C 6.351996 3.614043 2.343183 2.638608 3.661516 28 C 7.502219 4.067178 1.343407 4.019806 4.604370 29 C 7.738226 3.611850 2.346847 4.929153 4.933291 30 C 6.830040 2.344242 3.602206 4.779946 4.374146 31 C 5.527650 1.356269 4.054578 3.668433 3.340600 32 H 8.278062 6.185889 6.180690 4.913243 3.114602 33 H 6.214710 2.660762 5.870611 4.673429 2.126148 34 H 4.146270 4.754666 5.716505 0.972072 3.441639 35 H 2.843360 2.357972 6.089108 3.348225 4.013587 36 H 2.443090 7.129088 10.549788 6.052248 6.849048 37 H 4.411444 8.642844 11.384150 6.627330 7.500402 38 H 6.754417 10.701752 12.725897 8.015763 9.050588 39 H 7.106547 9.648475 9.800315 5.768668 7.685652 40 H 4.913990 7.288322 7.977687 3.592806 5.782980 41 H 6.502488 4.497862 2.584180 2.245944 3.927263 42 H 8.762175 4.498407 2.586498 5.968667 5.893118 43 H 7.264988 2.557231 4.498852 5.744075 5.027243 44 H 3.697147 2.322661 6.407234 3.345403 2.051715 45 H 3.622428 3.890768 6.706721 2.571387 2.056594 46 H 4.225134 4.805212 5.411465 2.564166 5.211198 47 H 3.539566 4.577295 6.402707 3.901769 5.932278 48 H 4.648281 3.725632 4.679565 3.268539 5.181232 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844696 6.685064 0.000000 9 N 9.800636 12.008861 7.607227 0.000000 10 C 1.318834 1.356036 6.146615 10.855217 0.000000 11 C 2.201665 1.318032 5.759859 11.721661 2.082381 12 C 2.439070 3.586824 3.289180 9.913031 3.466702 13 C 3.202037 4.418098 2.955681 9.964668 4.225428 14 C 4.645020 5.818812 2.463786 10.009258 5.716111 15 C 5.693740 6.888564 3.133560 10.287175 6.728304 16 C 4.967971 6.462349 1.301273 8.865904 6.185764 17 C 6.454822 8.095304 2.300781 7.744554 7.708639 18 C 5.732428 7.613911 1.376303 6.844104 7.037336 19 C 8.875130 11.091660 6.465480 1.159261 9.984260 20 C 6.211039 8.284322 2.455642 5.378068 7.506470 21 C 7.213117 9.244963 3.729025 4.819456 8.466398 22 C 7.956869 10.070544 4.867336 3.501111 9.165512 23 C 7.822254 10.031986 5.070936 2.586497 9.002277 24 C 6.908699 9.155248 4.228781 3.502165 8.105261 25 C 6.045337 8.245371 2.849419 4.821268 7.313514 26 C 3.632380 4.166421 4.412013 11.316108 4.266780 27 C 4.012315 4.538966 5.170778 11.532293 4.476996 28 C 4.977528 4.960445 6.513290 12.857296 5.135861 29 C 5.566555 5.072357 7.180493 13.915873 5.588307 30 C 5.295728 4.731807 6.659310 13.745456 5.415150 31 C 4.379652 4.266375 5.336994 12.507554 4.775114 32 H 2.094259 2.144530 6.876235 10.879784 1.077355 33 H 3.224549 2.146541 6.090064 12.472486 3.140075 34 H 3.485814 5.403762 1.970504 8.147481 4.730776 35 H 5.066325 5.870418 3.315026 10.915241 6.009330 36 H 7.341677 8.952919 3.340348 7.705033 8.574160 37 H 7.603922 9.498212 4.074754 5.620176 8.837330 38 H 8.823195 10.887580 5.825352 3.481972 9.999469 39 H 7.091836 9.350427 4.862277 3.484478 8.222656 40 H 5.509891 7.694945 2.492173 5.633037 6.771830 41 H 3.961277 4.908535 4.923701 10.758062 4.542993 42 H 6.478364 5.758544 8.249021 14.924082 6.354999 43 H 6.050910 5.203937 7.413688 14.634342 6.075011 44 H 3.282402 3.901271 3.764701 10.637464 4.106547 45 H 2.613198 4.194675 2.693785 8.933707 3.810656 46 H 5.622787 7.070274 2.925496 9.532110 6.709259 47 H 6.653955 7.842349 3.442643 10.483787 7.719865 48 H 5.885562 6.796043 4.133425 11.228547 6.765428 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436325 1.547783 0.000000 14 C 4.696380 2.529180 1.560433 0.000000 15 C 5.865370 3.896806 2.549786 1.529047 0.000000 16 C 5.366268 2.891884 2.504233 1.499542 2.477739 17 C 7.055536 4.643947 4.773093 3.903977 4.683677 18 C 6.702910 4.263227 4.239918 3.656830 4.326623 19 C 10.730924 8.838403 8.884829 8.882445 9.191975 20 C 7.543677 5.242795 5.251823 4.913120 5.438537 21 C 8.526924 6.306680 6.508794 6.130932 6.726422 22 C 9.481614 7.378995 7.568492 7.321335 7.830209 23 C 9.563768 7.550176 7.588019 7.508987 7.869134 24 C 8.701108 6.691099 6.546036 6.559004 6.807591 25 C 7.655443 5.490898 5.291818 5.200813 5.507396 26 C 3.285404 2.527528 1.516868 2.516052 3.004688 27 C 4.012970 3.634662 2.525448 3.555500 3.569372 28 C 4.594276 4.770251 3.793313 4.696536 4.573530 29 C 4.610232 5.105789 4.333937 5.072115 5.081787 30 C 3.982738 4.384467 3.832074 4.406080 4.702691 31 C 3.267998 3.082675 2.547075 3.133267 3.707956 32 H 3.122399 4.452602 5.121445 6.637240 7.566275 33 H 1.077265 2.825044 3.696283 4.708096 5.894015 34 H 4.693617 2.632548 1.919702 2.485206 3.015899 35 H 4.637689 2.754616 2.157690 1.089726 2.154199 36 H 7.921182 5.584528 5.822964 4.937065 5.689272 37 H 8.699709 6.482598 6.813144 6.305995 7.011229 38 H 10.306081 8.250265 8.534642 8.253738 8.806877 39 H 9.007083 7.137850 6.876307 7.026595 7.142705 40 H 7.115859 4.987142 4.558943 4.567116 4.734394 41 H 4.517776 3.892139 2.721474 3.781403 3.656765 42 H 5.433608 6.152778 5.413272 6.115520 6.038227 43 H 4.441315 5.042811 4.676275 5.094425 5.453784 44 H 2.642312 1.086435 2.182588 2.664604 4.135035 45 H 3.274046 1.087406 2.157157 2.844981 4.211323 46 H 6.178746 4.173372 2.770777 2.157402 1.088295 47 H 6.753105 4.686827 3.498805 2.163998 1.088418 48 H 5.816565 4.236165 2.804846 2.165266 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222943 1.367327 0.000000 19 C 7.716244 6.598627 5.684845 0.000000 20 C 3.586408 2.530903 1.466113 4.218808 0.000000 21 C 4.713983 3.015917 2.496425 3.708661 1.398726 22 C 5.964500 4.393018 3.763986 2.446814 2.417086 23 C 6.305802 5.195761 4.257614 1.427237 2.791572 24 C 5.520899 4.937777 3.753297 2.446974 2.417452 25 C 4.140236 3.760632 2.478906 3.709735 1.398107 26 C 3.835225 6.192157 5.724315 10.263402 6.737371 27 C 4.829023 7.189599 6.533416 10.541572 7.367422 28 C 6.072253 8.468128 7.877777 11.884952 8.743557 29 C 6.522443 8.910944 8.509076 12.905199 9.520547 30 C 5.828071 8.133085 7.910503 12.686976 9.048359 31 C 4.498944 6.780094 6.559989 11.430309 7.715592 32 H 7.054994 8.491481 7.722538 10.091759 8.026202 33 H 5.476278 7.188331 7.020928 11.444629 8.013691 34 H 2.477796 4.222188 3.211609 7.092535 3.809381 35 H 2.117408 4.259054 4.326419 9.774867 5.691086 36 H 3.478919 1.076091 2.207045 6.598464 2.933858 37 H 4.824913 2.719839 2.721743 4.570932 2.155493 38 H 6.851598 5.051571 4.634996 2.666801 3.396734 39 H 6.157439 5.875392 4.619372 2.667672 3.397082 40 H 3.755500 4.031163 2.676360 4.581131 2.144024 41 H 4.849691 7.105759 6.273066 9.809498 6.926047 42 H 7.579713 9.970711 9.581137 13.927793 10.589091 43 H 6.472935 8.681426 8.600555 13.558822 9.809219 44 H 3.045687 4.663135 4.600425 9.538721 5.745201 45 H 2.629414 3.927497 3.453218 7.856580 4.313499 46 H 2.745257 4.784274 4.142025 8.473436 5.015589 47 H 2.699373 4.527257 4.395819 9.380039 5.560164 48 H 3.427709 5.714064 5.375584 10.150985 6.475624 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398588 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015886 9.055247 9.003815 7.891253 6.680203 27 C 8.708961 9.622346 9.375601 8.147249 7.054330 28 C 10.085895 11.003928 10.739461 9.492799 8.420494 29 C 10.820825 11.835713 11.699298 10.512311 9.362646 30 C 10.278465 11.387174 11.411158 10.322196 9.090552 31 C 8.922141 10.050132 10.129325 9.089902 7.830325 32 H 8.945873 9.509425 9.230385 8.339671 7.699830 33 H 8.978954 10.029786 10.218238 9.385323 8.257505 34 H 5.153434 6.031248 5.848692 4.709259 3.525547 35 H 6.801668 8.063658 8.378198 7.512124 6.140209 36 H 2.910895 4.235716 5.266980 5.287542 4.292780 37 H 1.080678 2.126284 3.378875 3.862813 3.393044 38 H 2.140407 1.080172 2.151511 3.398985 3.862443 39 H 3.862539 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861934 3.384332 2.136882 1.079676 41 H 8.290037 9.091637 8.712547 7.427764 6.432373 42 H 11.895494 12.901753 12.739634 11.533236 10.403185 43 H 10.988140 12.147104 12.256041 11.217150 9.955645 44 H 6.706006 7.876828 8.209137 7.450326 6.202425 45 H 5.305756 6.352928 6.569291 5.800874 4.634920 46 H 6.365131 7.340218 7.212994 6.060407 4.840736 47 H 6.750601 7.895016 8.042807 7.080894 5.780435 48 H 7.781875 8.869203 8.853054 7.736128 6.466560 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711196 2.385749 1.380329 32 H 5.149624 5.149234 5.730189 6.281026 6.275889 33 H 3.380924 4.288231 4.716002 4.429883 3.545417 34 H 3.182048 3.591199 4.972927 5.854772 5.615182 35 H 2.708616 3.937672 4.875913 4.948123 4.036923 36 H 7.235126 8.258235 9.529974 9.937612 9.111291 37 H 8.323954 9.154049 10.513204 11.133236 10.468524 38 H 10.034883 10.648821 12.031264 12.830885 12.334155 39 H 8.109436 8.183291 9.480753 10.594571 10.544445 40 H 5.853478 6.107357 7.455506 8.452960 8.277126 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396152 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896231 4.194359 5.172793 5.233391 4.260439 45 H 3.444035 4.433393 5.669203 6.124977 5.452126 46 H 3.360005 3.612952 4.718065 5.485960 5.324532 47 H 3.996497 4.612455 5.524015 5.913602 5.448416 48 H 2.664221 3.039712 3.796377 4.215552 3.950413 31 32 33 34 35 31 C 0.000000 32 H 5.733485 0.000000 33 H 2.923009 4.152120 0.000000 34 H 4.416675 5.373889 5.236183 0.000000 35 H 2.802292 7.008358 4.401448 3.493624 0.000000 36 H 7.761620 9.337848 8.024338 5.258277 5.199081 37 H 9.094235 9.389543 9.049044 5.699732 6.827030 38 H 10.982643 10.326515 10.833172 7.060526 8.936069 39 H 9.384679 8.349749 9.759254 4.970059 8.039369 40 H 7.073640 7.171994 7.730794 2.701283 5.585713 41 H 3.358151 5.069554 4.986172 3.153181 4.414159 42 H 3.376682 6.966395 5.203460 6.903964 5.945639 43 H 2.129216 6.955968 3.776904 6.532770 4.528223 44 H 2.969385 5.152374 2.546129 3.532451 2.452455 45 H 4.131318 4.677436 3.708980 2.391556 3.254600 46 H 4.352974 7.437638 6.384548 2.558642 3.053945 47 H 4.501068 8.581891 6.690657 3.844830 2.509812 48 H 3.199777 7.601572 5.768433 3.657284 2.478300 36 37 38 39 40 36 H 0.000000 37 H 2.266513 0.000000 38 H 4.687858 2.450185 0.000000 39 H 6.302257 4.943057 4.290438 0.000000 40 H 4.766370 4.285161 4.942097 2.466785 0.000000 41 H 8.179008 8.846139 10.141850 7.359723 5.433537 42 H 10.992784 12.211322 13.901678 11.576857 9.474513 43 H 9.606756 11.093430 13.060307 11.493271 9.188504 44 H 5.523649 6.713939 8.682885 7.990092 5.784178 45 H 4.824673 5.494310 7.201923 6.325412 4.279479 46 H 5.801831 6.805614 8.361164 6.284864 3.967132 47 H 5.430326 6.940116 8.820125 7.494014 5.126178 48 H 6.718584 8.074014 9.858517 7.989520 5.623274 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653853 6.242864 4.712686 0.000000 45 H 4.477378 7.181869 6.118684 1.767529 0.000000 46 H 3.373991 6.437833 6.188008 4.650857 4.329036 47 H 4.722761 6.817274 6.074885 4.768516 4.904859 48 H 3.317565 5.104885 4.705940 4.427620 4.775498 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390045 0.0703932 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4045952751 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3647501266 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000041 0.000020 -0.000028 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2176. Iteration 1 A*A^-1 deviation from orthogonality is 3.99D-15 for 1273 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2176. Iteration 1 A^-1*A deviation from orthogonality is 4.07D-15 for 1366 31. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000109 0.000004457 0.000001687 2 9 0.000002413 0.000003554 0.000001597 3 9 -0.000001646 -0.000001490 -0.000000895 4 8 -0.000000495 -0.000001044 -0.000000471 5 7 0.000003569 -0.000001039 0.000000257 6 7 0.000003611 -0.000002822 -0.000000259 7 7 0.000006213 -0.000002469 0.000000156 8 7 -0.000001326 0.000001110 -0.000000328 9 7 -0.000003490 -0.000006186 -0.000002848 10 6 0.000004737 -0.000003341 -0.000000392 11 6 0.000005021 -0.000000843 0.000000820 12 6 0.000002423 0.000000308 0.000000513 13 6 -0.000000191 0.000000952 0.000000225 14 6 -0.000000741 0.000002542 0.000000680 15 6 -0.000003014 0.000002946 0.000000526 16 6 -0.000000455 0.000002083 0.000000830 17 6 -0.000000778 0.000002817 0.000000867 18 6 -0.000001001 0.000001358 0.000000297 19 6 -0.000002451 -0.000005233 -0.000002088 20 6 -0.000001430 -0.000000509 -0.000000372 21 6 -0.000001019 -0.000000419 -0.000000122 22 6 -0.000001522 -0.000001905 -0.000000990 23 6 -0.000002473 -0.000003477 -0.000001557 24 6 -0.000002885 -0.000003512 -0.000001737 25 6 -0.000002341 -0.000002079 -0.000001240 26 6 0.000000421 0.000000767 0.000000530 27 6 -0.000000600 -0.000000507 -0.000000277 28 6 -0.000001026 -0.000000029 -0.000000080 29 6 0.000000454 0.000001166 0.000000387 30 6 0.000001371 0.000002496 0.000001101 31 6 0.000001125 0.000002492 0.000000978 32 1 0.000005121 -0.000005166 -0.000000865 33 1 0.000005330 0.000000931 0.000001257 34 1 -0.000001031 -0.000001019 -0.000000481 35 1 -0.000000061 0.000003774 0.000001303 36 1 -0.000000127 0.000003466 0.000001167 37 1 -0.000000185 0.000000741 0.000000248 38 1 -0.000001050 -0.000001872 -0.000000786 39 1 -0.000003632 -0.000004759 -0.000002307 40 1 -0.000002823 -0.000002032 -0.000001264 41 1 -0.000001581 -0.000001506 -0.000000802 42 1 0.000000254 0.000001327 0.000000535 43 1 0.000002180 0.000003628 0.000001647 44 1 0.000003172 0.000001897 0.000001213 45 1 0.000002471 -0.000000034 0.000000406 46 1 -0.000003790 0.000001488 -0.000000160 47 1 -0.000003759 0.000004066 0.000000708 48 1 -0.000003074 0.000002924 0.000000387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006213 RMS 0.000002238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000403 RMS 0.000000096 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 45 DE= 1.15D-10 DEPred=-4.86D-11 R=-2.37D+00 Trust test=-2.37D+00 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00196 0.00236 0.00309 0.00343 0.00616 Eigenvalues --- 0.00864 0.01129 0.01370 0.01687 0.01781 Eigenvalues --- 0.01840 0.01883 0.01925 0.02109 0.02122 Eigenvalues --- 0.02183 0.02192 0.02227 0.02239 0.02242 Eigenvalues --- 0.02248 0.02256 0.02268 0.02275 0.02282 Eigenvalues --- 0.02297 0.02310 0.02316 0.02323 0.02537 Eigenvalues --- 0.02648 0.02723 0.02923 0.03864 0.04577 Eigenvalues --- 0.04961 0.05106 0.05370 0.05454 0.05623 Eigenvalues --- 0.05703 0.05891 0.06139 0.06512 0.06885 Eigenvalues --- 0.07456 0.08207 0.08393 0.09628 0.12803 Eigenvalues --- 0.15443 0.15777 0.15837 0.15901 0.15977 Eigenvalues --- 0.15998 0.16000 0.16002 0.16003 0.16007 Eigenvalues --- 0.16047 0.16090 0.16239 0.16820 0.17328 Eigenvalues --- 0.19011 0.19350 0.20430 0.22042 0.22178 Eigenvalues --- 0.22842 0.22960 0.23139 0.23856 0.23927 Eigenvalues --- 0.24354 0.24528 0.24605 0.24987 0.25003 Eigenvalues --- 0.25177 0.25586 0.25779 0.26078 0.26879 Eigenvalues --- 0.29487 0.29901 0.30858 0.31387 0.32336 Eigenvalues --- 0.33329 0.34237 0.34704 0.34945 0.35026 Eigenvalues --- 0.35097 0.35156 0.35327 0.35839 0.35942 Eigenvalues --- 0.35951 0.35991 0.36025 0.36078 0.36167 Eigenvalues --- 0.36376 0.36467 0.36510 0.36798 0.38086 Eigenvalues --- 0.39262 0.40418 0.41436 0.42329 0.42926 Eigenvalues --- 0.43297 0.43989 0.46108 0.46178 0.46725 Eigenvalues --- 0.47219 0.47540 0.47623 0.48088 0.48446 Eigenvalues --- 0.48872 0.49247 0.50166 0.52186 0.52785 Eigenvalues --- 0.53287 0.53700 0.54705 0.55932 0.60211 Eigenvalues --- 0.63936 0.67320 1.28589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.64037095D-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: 0.50661 0.49339 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003157 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 -0.00000 -0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 -0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65388 R6 1.83695 0.00000 -0.00000 0.00000 -0.00000 1.83695 R7 2.54841 0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 -0.00000 -0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 -0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 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0.00000 0.00088 D98 -3.13377 -0.00000 -0.00000 -0.00000 -0.00000 -3.13377 D99 3.13998 0.00000 0.00000 0.00000 0.00000 3.13999 D100 0.00534 -0.00000 0.00000 -0.00000 -0.00000 0.00534 D101 3.13375 -0.00000 -0.00000 -0.00000 -0.00000 3.13375 D102 -0.01043 -0.00000 -0.00000 -0.00000 -0.00000 -0.01043 D103 -0.00195 -0.00000 0.00000 0.00000 0.00000 -0.00195 D104 3.13706 0.00000 0.00000 0.00000 0.00000 3.13706 D105 0.02911 0.00000 0.00000 0.00000 0.00000 0.02911 D106 -3.13400 0.00000 0.00000 0.00000 0.00000 -3.13400 D107 -3.11849 0.00000 -0.00000 0.00000 -0.00000 -3.11849 D108 0.00158 0.00000 -0.00000 -0.00000 -0.00000 0.00158 D109 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D110 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D111 0.00276 -0.00000 -0.00000 0.00000 0.00000 0.00276 D112 -3.14010 -0.00000 -0.00000 0.00000 -0.00000 -3.14010 D113 -3.13831 -0.00000 -0.00000 -0.00000 -0.00000 -3.13831 D114 -0.00169 -0.00000 -0.00000 0.00000 0.00000 -0.00169 D115 0.00455 -0.00000 -0.00000 -0.00000 -0.00000 0.00455 D116 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D117 -0.00481 -0.00000 -0.00000 0.00000 0.00000 -0.00481 D118 3.13355 0.00000 0.00000 0.00000 0.00000 3.13356 D119 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12212 0.00000 0.00000 -0.00000 0.00000 3.12212 D122 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D123 -0.01631 -0.00000 0.00000 -0.00000 -0.00000 -0.01631 D124 -3.13658 -0.00000 -0.00000 -0.00000 -0.00000 -3.13658 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 0.000032 0.000004 NO Predicted change in Energy=-4.595933D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901835 8.101485 6.704206 2 9 0 -1.704630 11.027358 3.033237 3 9 0 2.317930 9.179442 -0.077767 4 8 0 1.178728 8.316914 4.486454 5 7 0 1.080390 11.284864 4.982751 6 7 0 2.362976 11.070293 5.339879 7 7 0 2.165370 13.019812 4.214705 8 7 0 -0.479053 7.325824 6.511560 9 7 0 3.573587 4.012753 12.031487 10 6 0 2.969493 12.137818 4.858371 11 6 0 0.983825 12.443673 4.310753 12 6 0 0.046618 10.313052 5.239230 13 6 0 0.063798 9.133624 4.237089 14 6 0 -1.256564 8.316971 4.394168 15 6 0 -1.258381 7.086940 3.485871 16 6 0 -1.425892 7.893481 5.822668 17 6 0 -2.170077 7.374669 8.070933 18 6 0 -0.876429 7.028216 7.795201 19 6 0 2.818875 4.523973 11.315282 20 6 0 0.069651 6.386335 8.713029 21 6 0 -0.205986 6.278592 10.080088 22 6 0 0.689046 5.667147 10.935960 23 6 0 1.889060 5.153206 10.434082 24 6 0 2.177853 5.258761 9.070987 25 6 0 1.273024 5.869928 8.223214 26 6 0 0.190197 9.631058 2.809689 27 6 0 1.219918 9.176784 1.992226 28 6 0 1.314263 9.633879 0.690922 29 6 0 0.417207 10.536730 0.151822 30 6 0 -0.612060 11.000279 0.959344 31 6 0 -0.703515 10.541395 2.257947 32 1 0 4.029043 12.287955 4.982894 33 1 0 0.047254 12.817215 3.931543 34 1 0 1.001546 7.861365 5.326696 35 1 0 -2.084780 8.971390 4.123434 36 1 0 -2.727147 7.231308 8.980379 37 1 0 -1.121320 6.686791 10.484319 38 1 0 0.469764 5.590332 11.990847 39 1 0 3.104862 4.860935 8.684476 40 1 0 1.490009 5.946581 7.168348 41 1 0 1.939328 8.473084 2.379001 42 1 0 0.526711 10.868996 -0.869545 43 1 0 -1.338843 11.711812 0.596610 44 1 0 -0.907942 10.830798 5.206118 45 1 0 0.197112 9.919354 6.241629 46 1 0 -0.406002 6.452279 3.720481 47 1 0 -2.172318 6.512829 3.626476 48 1 0 -1.194019 7.384733 2.440863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844590 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649283 4.215698 4.782661 0.000000 5 N 5.381025 3.409289 5.618999 3.010766 0.000000 6 N 6.196244 4.676309 5.738313 3.116388 1.348558 7 N 7.487598 4.510281 5.761686 4.812958 2.185662 8 N 2.551202 5.225144 7.394474 2.798491 4.521407 9 N 9.328919 12.571108 13.225179 9.010475 10.429972 10 C 7.360135 5.139228 5.791544 4.236092 2.076466 11 C 6.299330 3.296330 5.629755 4.135094 1.343035 12 C 3.966176 2.905772 5.891892 2.415143 1.441834 13 C 3.993364 2.857066 4.868387 1.404375 2.493453 14 C 2.844227 3.065795 5.789565 2.437040 3.823110 15 C 3.753389 3.991355 5.465170 2.907491 5.033197 16 C 1.731700 4.204736 7.105281 2.957838 4.299813 17 C 1.712212 6.239964 9.476324 4.995079 5.949120 18 C 2.538591 6.273385 8.764435 4.102709 5.464254 19 C 8.172339 11.460732 12.317707 7.981815 9.425122 20 C 3.975781 7.546337 9.493908 4.777145 6.239563 21 C 4.689042 8.628721 10.861266 6.112359 7.259502 22 C 6.060377 9.844521 11.674402 6.989792 8.194669 23 C 6.749591 10.109044 11.264700 6.774060 8.244282 24 C 6.283786 9.208953 9.954449 5.600758 7.364239 25 C 4.971587 7.899454 8.997277 4.467662 6.313418 26 C 5.202645 2.364317 3.615052 2.348555 2.872232 27 C 6.351998 3.614043 2.343183 2.638607 3.661517 28 C 7.502220 4.067178 1.343407 4.019805 4.604372 29 C 7.738230 3.611850 2.346847 4.929152 4.933294 30 C 6.830045 2.344242 3.602206 4.779945 4.374149 31 C 5.527657 1.356269 4.054578 3.668433 3.340602 32 H 8.278074 6.185894 6.180700 4.913239 3.114602 33 H 6.214732 2.660760 5.870598 4.673422 2.126148 34 H 4.146272 4.754666 5.716503 0.972072 3.441636 35 H 2.843361 2.357976 6.089107 3.348225 4.013589 36 H 2.443089 7.129098 10.549788 6.052253 6.849065 37 H 4.411444 8.642881 11.384173 6.627360 7.500470 38 H 6.754416 10.701777 12.725913 8.015784 9.050634 39 H 7.106549 9.648445 9.800289 5.768636 7.685579 40 H 4.913994 7.288289 7.977658 3.592760 5.782896 41 H 6.502487 4.497863 2.584180 2.245943 3.927263 42 H 8.762177 4.498407 2.586498 5.968666 5.893121 43 H 7.264994 2.557231 4.498852 5.744074 5.027246 44 H 3.697164 2.322662 6.407235 3.345404 2.051715 45 H 3.622443 3.890768 6.706721 2.571386 2.056593 46 H 4.225125 4.805214 5.411461 2.564166 5.211196 47 H 3.539555 4.577296 6.402701 3.901769 5.932278 48 H 4.648275 3.725634 4.679558 3.268537 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844689 6.685059 0.000000 9 N 9.800615 12.008841 7.607228 0.000000 10 C 1.318834 1.356036 6.146608 10.855193 0.000000 11 C 2.201665 1.318032 5.759856 11.721647 2.082381 12 C 2.439070 3.586825 3.289177 9.913024 3.466703 13 C 3.202039 4.418095 2.955680 9.964666 4.225428 14 C 4.645021 5.818810 2.463786 10.009260 5.716110 15 C 5.693740 6.888559 3.133562 10.287181 6.728302 16 C 4.967971 6.462351 1.301272 8.865905 6.185764 17 C 6.454832 8.095321 2.300780 7.744556 7.708652 18 C 5.732429 7.613916 1.376304 6.844106 7.037338 19 C 8.875110 11.091643 6.465481 1.159261 9.984239 20 C 6.211033 8.284321 2.455642 5.378069 7.506466 21 C 7.213151 9.245004 3.729029 4.819456 8.466435 22 C 7.956893 10.070576 4.867338 3.501110 9.165540 23 C 7.822238 10.031973 5.070937 2.586497 9.002260 24 C 6.908642 9.155192 4.228778 3.502166 8.105199 25 C 6.045280 8.245318 2.849415 4.821269 7.313455 26 C 3.632387 4.166417 4.412012 11.316105 4.266783 27 C 4.012323 4.538959 5.170777 11.532291 4.476999 28 C 4.977538 4.960440 6.513288 12.857294 5.135866 29 C 5.566565 5.072355 7.180492 13.915871 5.588314 30 C 5.295737 4.731807 6.659310 13.745454 5.415157 31 C 4.379659 4.266375 5.336994 12.507552 4.775119 32 H 2.094259 2.144530 6.876227 10.879755 1.077355 33 H 3.224549 2.146541 6.090063 12.472477 3.140075 34 H 3.485812 5.403756 1.970503 8.147480 4.730771 35 H 5.066327 5.870420 3.315025 10.915242 6.009333 36 H 7.341689 8.952941 3.340348 7.705038 8.574177 37 H 7.603990 9.498291 4.074761 5.620175 8.837405 38 H 8.823242 10.887637 5.825356 3.481971 9.999522 39 H 7.091745 9.350336 4.862272 3.484480 8.222556 40 H 5.509790 7.694850 2.492165 5.633037 6.771727 41 H 3.961284 4.908527 4.923700 10.758060 4.542994 42 H 6.478375 5.758542 8.249021 14.924079 6.355007 43 H 6.050919 5.203939 7.413688 14.634339 6.075018 44 H 3.282401 3.901273 3.764700 10.637457 4.106548 45 H 2.613194 4.194676 2.693781 8.933698 3.810654 46 H 5.622788 7.070268 2.925499 9.532116 6.709256 47 H 6.653956 7.842345 3.442647 10.483797 7.719864 48 H 5.885564 6.796037 4.133427 11.228552 6.765427 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436320 1.547783 0.000000 14 C 4.696378 2.529180 1.560433 0.000000 15 C 5.865365 3.896805 2.549785 1.529047 0.000000 16 C 5.366271 2.891887 2.504234 1.499542 2.477738 17 C 7.055554 4.643960 4.773099 3.903977 4.683671 18 C 6.702917 4.263233 4.239921 3.656831 4.326622 19 C 10.730912 8.838396 8.884827 8.882446 9.191980 20 C 7.543678 5.242796 5.251825 4.913121 5.438538 21 C 8.526963 6.306710 6.508812 6.130937 6.726415 22 C 9.481644 7.379017 7.568506 7.321339 7.830205 23 C 9.563760 7.550171 7.588018 7.508988 7.869139 24 C 8.701062 6.691068 6.546019 6.559001 6.807603 25 C 7.655397 5.490864 5.291799 5.200810 5.507408 26 C 3.285398 2.527529 1.516868 2.516052 3.004686 27 C 4.012963 3.634663 2.525448 3.555498 3.569369 28 C 4.594269 4.770252 3.793312 4.696534 4.573526 29 C 4.610227 5.105790 4.333937 5.072114 5.081784 30 C 3.982735 4.384468 3.832074 4.406080 4.702690 31 C 3.267995 3.082676 2.547075 3.133268 3.707956 32 H 3.122398 4.452602 5.121445 6.637240 7.566274 33 H 1.077265 2.825045 3.696279 4.708096 5.894011 34 H 4.693612 2.632548 1.919702 2.485205 3.015898 35 H 4.637691 2.754617 2.157690 1.089726 2.154199 36 H 7.921204 5.584542 5.822970 4.937065 5.689265 37 H 8.699783 6.482654 6.813176 6.306006 7.011218 38 H 10.306133 8.250301 8.534664 8.253744 8.806869 39 H 9.007006 7.137798 6.876278 7.026589 7.142722 40 H 7.115776 4.987078 4.558903 4.567109 4.734417 41 H 4.517768 3.892139 2.721474 3.781401 3.656761 42 H 5.433604 6.152780 5.413272 6.115520 6.038224 43 H 4.441314 5.042812 4.676275 5.094425 5.453783 44 H 2.642315 1.086435 2.182589 2.664606 4.135037 45 H 3.274047 1.087406 2.157157 2.844981 4.211322 46 H 6.178741 4.173372 2.770777 2.157402 1.088295 47 H 6.753102 4.686827 3.498804 2.163998 1.088418 48 H 5.816560 4.236165 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598629 5.684846 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713986 3.015915 2.496426 3.708662 1.398727 22 C 5.964502 4.393017 3.763986 2.446815 2.417086 23 C 6.305802 5.195764 4.257615 1.427237 2.791573 24 C 5.520897 4.937780 3.753298 2.446974 2.417452 25 C 4.140234 3.760636 2.478907 3.709735 1.398107 26 C 3.835226 6.192162 5.724317 10.263400 6.737372 27 C 4.829023 7.189601 6.533416 10.541569 7.367422 28 C 6.072252 8.468129 7.877778 11.884949 8.743557 29 C 6.522444 8.910947 8.509078 12.905197 9.520548 30 C 5.828073 8.133090 7.910506 12.686973 9.048360 31 C 4.498946 6.780100 6.559993 11.430307 7.715594 32 H 7.054994 8.491493 7.722537 10.091732 8.026195 33 H 5.476283 7.188353 7.020937 11.444621 8.013696 34 H 2.477796 4.222192 3.211611 7.092534 3.809382 35 H 2.117408 4.259054 4.326420 9.774867 5.691086 36 H 3.478919 1.076091 2.207046 6.598469 2.933860 37 H 4.824920 2.719834 2.721745 4.570932 2.155494 38 H 6.851601 5.051569 4.634997 2.666802 3.396735 39 H 6.157435 5.875396 4.619372 2.667672 3.397083 40 H 3.755496 4.031170 2.676361 4.581131 2.144024 41 H 4.849689 7.105759 6.273066 9.809496 6.926047 42 H 7.579714 9.970713 9.581138 13.927790 10.589092 43 H 6.472937 8.681432 8.600559 13.558819 9.809221 44 H 3.045691 4.663150 4.600432 9.538715 5.745203 45 H 2.629416 3.927512 3.453224 7.856572 4.313500 46 H 2.745255 4.784266 4.142022 8.473441 5.015589 47 H 2.699372 4.527247 4.395818 9.380047 5.560166 48 H 3.427709 5.714059 5.375583 10.150989 6.475625 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015903 9.055260 9.003813 7.891236 6.680185 27 C 8.708974 9.622357 9.375599 8.147232 7.054312 28 C 10.085908 11.003939 10.739459 9.492783 8.420478 29 C 10.820840 11.835725 11.699297 10.512295 9.362630 30 C 10.278482 11.387188 11.411157 10.322179 9.090536 31 C 8.922159 10.050146 10.129324 9.089886 7.830308 32 H 8.945910 9.509452 9.230364 8.339603 7.699765 33 H 8.978994 10.029818 10.218233 9.385285 8.257467 34 H 5.153450 6.031260 5.848692 4.709242 3.525527 35 H 6.801673 8.063662 8.378198 7.512119 6.140205 36 H 2.910890 4.235714 5.266984 5.287550 4.292788 37 H 1.080678 2.126283 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290049 9.091647 8.712545 7.427748 6.432356 42 H 11.895509 12.901765 12.739632 11.533221 10.403169 43 H 10.988158 12.147118 12.256040 11.217134 9.955629 44 H 6.706035 7.876850 8.209133 7.450298 6.202396 45 H 5.305789 6.352953 6.569285 5.800838 4.634880 46 H 6.365123 7.340212 7.212998 6.060422 4.840751 47 H 6.750588 7.895007 8.042814 7.080916 5.780459 48 H 7.781871 8.869200 8.853057 7.736137 6.466569 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385750 1.380329 32 H 5.149628 5.149239 5.730198 6.281036 6.275898 33 H 3.380915 4.288220 4.715990 4.429872 3.545408 34 H 3.182047 3.591198 4.972926 5.854771 5.615181 35 H 2.708617 3.937672 4.875912 4.948124 4.036924 36 H 7.235130 8.258237 9.529976 9.937615 9.111297 37 H 8.323985 9.154075 10.513230 11.133265 10.468556 38 H 10.034904 10.648840 12.031282 12.830906 12.334177 39 H 8.109406 8.183262 9.480724 10.594542 10.544416 40 H 5.853443 6.107323 7.455474 8.452929 8.277094 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400768 3.862819 3.371302 2.159251 1.079847 44 H 2.896232 4.194360 5.172794 5.233393 4.260441 45 H 3.444035 4.433393 5.669204 6.124978 5.452127 46 H 3.360004 3.612950 4.718063 5.485958 5.324531 47 H 3.996495 4.612451 5.524010 5.913598 5.448413 48 H 2.664219 3.039707 3.796371 4.215548 3.950411 31 32 33 34 35 31 C 0.000000 32 H 5.733491 0.000000 33 H 2.923001 4.152120 0.000000 34 H 4.416674 5.373885 5.236179 0.000000 35 H 2.802294 7.008360 4.401451 3.493623 0.000000 36 H 7.761627 9.337862 8.024364 5.258282 5.199080 37 H 9.094269 9.389619 9.049118 5.699760 6.827042 38 H 10.982666 10.326569 10.833224 7.060545 8.936075 39 H 9.384649 8.349638 9.759187 4.970031 8.039361 40 H 7.073606 7.171884 7.730722 2.701236 5.585704 41 H 3.358152 5.069558 4.986161 3.153179 4.414159 42 H 3.376682 6.966407 5.203449 6.903963 5.945640 43 H 2.129215 6.955978 3.776898 6.532769 4.528225 44 H 2.969387 5.152374 2.546134 3.532452 2.452458 45 H 4.131318 4.677434 3.708983 2.391555 3.254600 46 H 4.352974 7.437636 6.384544 2.558640 3.053945 47 H 4.501067 8.581890 6.690655 3.844829 2.509811 48 H 3.199776 7.601572 5.768427 3.657282 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266498 0.000000 38 H 4.687853 2.450184 0.000000 39 H 6.302266 4.943056 4.290438 0.000000 40 H 4.766381 4.285162 4.942096 2.466784 0.000000 41 H 8.179009 8.846162 10.141867 7.359695 5.433503 42 H 10.992787 12.211350 13.901699 11.576829 9.474483 43 H 9.606763 11.093464 13.060330 11.493242 9.188473 44 H 5.523666 6.713994 8.682920 7.990046 5.784124 45 H 4.824690 5.494373 7.201963 6.325355 4.279406 46 H 5.801821 6.805599 8.361153 6.284886 3.967163 47 H 5.430315 6.940091 8.820108 7.494047 5.126220 48 H 6.718578 8.074007 9.858511 7.989533 5.623291 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653853 6.242865 4.712688 0.000000 45 H 4.477378 7.181870 6.118685 1.767529 0.000000 46 H 3.373988 6.437831 6.188008 4.650859 4.329035 47 H 4.722756 6.817269 6.074883 4.768519 4.904858 48 H 3.317559 5.104880 4.705939 4.427622 4.775497 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390043 0.0703933 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4045709787 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3647258279 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000030 -0.000008 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2743. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2387 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2743. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3010 1522. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000016 0.000004324 0.000001431 2 9 0.000002401 0.000003540 0.000001630 3 9 -0.000001756 -0.000001431 -0.000000805 4 8 -0.000000773 -0.000000962 -0.000000463 5 7 0.000003707 -0.000000858 0.000000279 6 7 0.000003676 -0.000002926 -0.000000311 7 7 0.000005706 -0.000002311 0.000000238 8 7 -0.000001211 0.000000877 0.000000156 9 7 -0.000003229 -0.000006330 -0.000002705 10 6 0.000004881 -0.000003655 -0.000000336 11 6 0.000005056 -0.000000579 0.000000662 12 6 0.000002392 0.000000425 0.000000596 13 6 0.000000317 0.000000711 0.000000288 14 6 -0.000000821 0.000002535 0.000000746 15 6 -0.000003011 0.000002776 0.000000401 16 6 -0.000000788 0.000002468 0.000000649 17 6 -0.000000277 0.000002889 0.000000911 18 6 -0.000001007 0.000001113 0.000000296 19 6 -0.000002878 -0.000005034 -0.000002244 20 6 -0.000001504 -0.000000420 -0.000000460 21 6 -0.000000929 -0.000000405 -0.000000320 22 6 -0.000001402 -0.000001897 -0.000000911 23 6 -0.000002430 -0.000003471 -0.000001638 24 6 -0.000002928 -0.000003562 -0.000001726 25 6 -0.000002456 -0.000002064 -0.000001094 26 6 0.000000284 0.000000898 0.000000337 27 6 -0.000000761 -0.000000380 -0.000000259 28 6 -0.000000751 -0.000000182 -0.000000187 29 6 0.000000294 0.000001234 0.000000472 30 6 0.000001354 0.000002496 0.000001100 31 6 0.000001338 0.000002286 0.000001018 32 1 0.000005167 -0.000005163 -0.000000842 33 1 0.000005444 0.000000779 0.000001256 34 1 -0.000001013 -0.000000914 -0.000000502 35 1 -0.000000012 0.000003803 0.000001294 36 1 -0.000000139 0.000003486 0.000001169 37 1 -0.000000186 0.000000814 0.000000246 38 1 -0.000001013 -0.000001849 -0.000000821 39 1 -0.000003678 -0.000004789 -0.000002286 40 1 -0.000002853 -0.000002094 -0.000001233 41 1 -0.000001577 -0.000001510 -0.000000798 42 1 0.000000268 0.000001338 0.000000506 43 1 0.000002190 0.000003634 0.000001627 44 1 0.000003193 0.000001841 0.000001194 45 1 0.000002388 -0.000000001 0.000000431 46 1 -0.000003814 0.000001507 -0.000000166 47 1 -0.000003773 0.000004055 0.000000713 48 1 -0.000003104 0.000002959 0.000000461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006330 RMS 0.000002235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000018 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 46 DE= -3.18D-11 DEPred=-4.60D-11 R= 6.93D-01 Trust test= 6.93D-01 RLast= 9.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00211 0.00266 0.00285 0.00347 0.00613 Eigenvalues --- 0.00862 0.01130 0.01369 0.01687 0.01784 Eigenvalues --- 0.01839 0.01882 0.01926 0.02110 0.02122 Eigenvalues --- 0.02183 0.02192 0.02228 0.02237 0.02242 Eigenvalues --- 0.02248 0.02256 0.02269 0.02274 0.02282 Eigenvalues --- 0.02298 0.02310 0.02317 0.02323 0.02538 Eigenvalues --- 0.02647 0.02714 0.02930 0.03854 0.04562 Eigenvalues --- 0.04969 0.05089 0.05373 0.05444 0.05623 Eigenvalues --- 0.05703 0.05891 0.06099 0.06511 0.06848 Eigenvalues --- 0.07451 0.08025 0.08335 0.09620 0.12802 Eigenvalues --- 0.15456 0.15785 0.15814 0.15901 0.15977 Eigenvalues --- 0.15998 0.16000 0.16002 0.16003 0.16007 Eigenvalues --- 0.16047 0.16080 0.16251 0.16801 0.17337 Eigenvalues --- 0.19040 0.19338 0.20558 0.22045 0.22200 Eigenvalues --- 0.22839 0.22975 0.23139 0.23867 0.23926 Eigenvalues --- 0.24441 0.24558 0.24609 0.24987 0.25002 Eigenvalues --- 0.25179 0.25618 0.25785 0.26019 0.26899 Eigenvalues --- 0.29454 0.29865 0.30835 0.31371 0.32332 Eigenvalues --- 0.33348 0.34300 0.34684 0.34945 0.35030 Eigenvalues --- 0.35098 0.35150 0.35318 0.35839 0.35944 Eigenvalues --- 0.35951 0.35991 0.36024 0.36074 0.36172 Eigenvalues --- 0.36375 0.36474 0.36539 0.36807 0.38059 Eigenvalues --- 0.39279 0.40422 0.41402 0.42334 0.42925 Eigenvalues --- 0.43272 0.43929 0.46114 0.46266 0.46705 Eigenvalues --- 0.47213 0.47549 0.47626 0.48073 0.48427 Eigenvalues --- 0.48862 0.49239 0.50104 0.52275 0.52815 Eigenvalues --- 0.53322 0.53708 0.54670 0.55948 0.60228 Eigenvalues --- 0.63826 0.67319 1.28539 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-4.89457444D-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= 2.10742653D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001420 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 -0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 -0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 -0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 -0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 -0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 -0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 -0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 -0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 -0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 -0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 -0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 -0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 -0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 -0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 -0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 -0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 -0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 -0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85596 -0.00000 0.00000 0.00000 0.00000 1.85596 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12652 -0.00000 0.00000 0.00000 0.00000 2.12652 A5 2.23828 -0.00000 0.00000 -0.00000 -0.00000 2.23828 A6 1.78433 -0.00000 0.00000 -0.00000 -0.00000 1.78433 A7 1.78512 0.00000 0.00000 0.00000 0.00000 1.78512 A8 1.95843 0.00000 0.00000 -0.00000 -0.00000 1.95843 A9 2.01205 0.00000 0.00000 0.00000 0.00000 2.01205 A10 2.12104 -0.00000 0.00000 0.00000 0.00000 2.12104 A11 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A12 1.92748 -0.00000 0.00000 -0.00000 -0.00000 1.92748 A13 2.13866 -0.00000 0.00000 -0.00000 -0.00000 2.13866 A14 2.21698 0.00000 0.00000 0.00000 0.00000 2.21698 A15 1.97194 0.00000 0.00000 0.00000 0.00000 1.97194 A16 1.87898 -0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.88470 -0.00000 0.00000 0.00000 0.00000 1.88470 A18 1.93174 0.00000 0.00000 -0.00000 -0.00000 1.93174 A19 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A20 1.89888 0.00000 0.00000 -0.00000 -0.00000 1.89888 A21 1.91452 0.00000 0.00000 0.00000 0.00000 1.91452 A22 1.92787 0.00000 0.00000 0.00000 0.00000 1.92787 A23 1.86674 -0.00000 0.00000 0.00000 0.00000 1.86674 A24 1.90099 -0.00000 0.00000 -0.00000 -0.00000 1.90099 A25 1.93940 0.00000 0.00000 -0.00000 -0.00000 1.93940 A26 1.91438 0.00000 0.00000 -0.00000 -0.00000 1.91438 A27 1.94144 0.00000 0.00000 0.00000 0.00000 1.94144 A28 1.91691 -0.00000 0.00000 -0.00000 -0.00000 1.91691 A29 1.87947 -0.00000 0.00000 -0.00000 -0.00000 1.87947 A30 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A31 1.91199 0.00000 0.00000 0.00000 0.00000 1.91199 A32 1.89700 -0.00000 0.00000 0.00000 0.00000 1.89700 A33 1.91786 -0.00000 0.00000 0.00000 0.00000 1.91786 A34 1.92685 0.00000 0.00000 -0.00000 -0.00000 1.92685 A35 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A36 1.89886 0.00000 0.00000 0.00000 0.00000 1.89886 A37 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A38 1.89439 0.00000 0.00000 0.00000 0.00000 1.89439 A39 1.98566 -0.00000 0.00000 0.00000 0.00000 1.98566 A40 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-0.00300 D121 3.12212 -0.00000 0.00000 -0.00000 -0.00000 3.12212 D122 0.00185 -0.00000 0.00000 -0.00000 -0.00000 0.00185 D123 -0.01631 -0.00000 0.00000 0.00000 0.00000 -0.01631 D124 -3.13658 0.00000 0.00000 -0.00000 -0.00000 -3.13658 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=-2.456750D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901831 8.101490 6.704206 2 9 0 -1.704631 11.027353 3.033236 3 9 0 2.317937 9.179449 -0.077764 4 8 0 1.178731 8.316914 4.486455 5 7 0 1.080384 11.284867 4.982751 6 7 0 2.362972 11.070299 5.339876 7 7 0 2.165355 13.019821 4.214709 8 7 0 -0.479052 7.325820 6.511558 9 7 0 3.573581 4.012743 12.031485 10 6 0 2.969484 12.137828 4.858370 11 6 0 0.983813 12.443677 4.310758 12 6 0 0.046615 10.313051 5.239230 13 6 0 0.063800 9.133623 4.237089 14 6 0 -1.256561 8.316967 4.394166 15 6 0 -1.258374 7.086935 3.485870 16 6 0 -1.425890 7.893478 5.822666 17 6 0 -2.170074 7.374675 8.070934 18 6 0 -0.876428 7.028216 7.795200 19 6 0 2.818871 4.523966 11.315281 20 6 0 0.069652 6.386335 8.713028 21 6 0 -0.205974 6.278614 10.080092 22 6 0 0.689056 5.667166 10.935964 23 6 0 1.889057 5.153201 10.434081 24 6 0 2.177840 5.258733 9.070982 25 6 0 1.273013 5.869903 8.223209 26 6 0 0.190199 9.631058 2.809689 27 6 0 1.219923 9.176787 1.992228 28 6 0 1.314269 9.633883 0.690924 29 6 0 0.417210 10.536733 0.151823 30 6 0 -0.612058 11.000278 0.959345 31 6 0 -0.703514 10.541393 2.257947 32 1 0 4.029033 12.287969 4.982891 33 1 0 0.047240 12.817217 3.931551 34 1 0 1.001548 7.861365 5.326696 35 1 0 -2.084778 8.971384 4.123430 36 1 0 -2.727143 7.231316 8.980380 37 1 0 -1.121298 6.686834 10.484325 38 1 0 0.469783 5.590370 11.990854 39 1 0 3.104839 4.860888 8.684467 40 1 0 1.489989 5.946539 7.168340 41 1 0 1.939333 8.473088 2.379002 42 1 0 0.526715 10.868999 -0.869543 43 1 0 -1.338842 11.711811 0.596610 44 1 0 -0.907946 10.830793 5.206119 45 1 0 0.197111 9.919352 6.241630 46 1 0 -0.405995 6.452277 3.720481 47 1 0 -2.172311 6.512823 3.626474 48 1 0 -1.194011 7.384728 2.440862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844583 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649281 4.215698 4.782662 0.000000 5 N 5.381016 3.409287 5.618998 3.010768 0.000000 6 N 6.196239 4.676305 5.738306 3.116389 1.348558 7 N 7.487587 4.510277 5.761689 4.812962 2.185662 8 N 2.551202 5.225143 7.394475 2.798492 4.521410 9 N 9.328918 12.571109 13.225181 9.010476 10.429980 10 C 7.360127 5.139224 5.791540 4.236095 2.076466 11 C 6.299318 3.296327 5.629760 4.135098 1.343035 12 C 3.966168 2.905771 5.891891 2.415143 1.441834 13 C 3.993361 2.857066 4.868387 1.404375 2.493453 14 C 2.844227 3.065794 5.789566 2.437040 3.823110 15 C 3.753393 3.991355 5.465172 2.907491 5.033197 16 C 1.731700 4.204734 7.105282 2.957839 4.299812 17 C 1.712212 6.239959 9.476324 4.995077 5.949113 18 C 2.538590 6.273382 8.764436 4.102708 5.464252 19 C 8.172338 11.460733 12.317708 7.981816 9.425129 20 C 3.975781 7.546335 9.493909 4.777145 6.239564 21 C 4.689043 8.628712 10.861262 6.112352 7.259488 22 C 6.060377 9.844514 11.674398 6.989786 8.194659 23 C 6.749591 10.109044 11.264701 6.774060 8.244287 24 C 6.283785 9.208960 9.954456 5.600765 7.364260 25 C 4.971586 7.899461 8.997284 4.467671 6.313439 26 C 5.202643 2.364317 3.615052 2.348556 2.872231 27 C 6.351996 3.614043 2.343183 2.638607 3.661517 28 C 7.502219 4.067178 1.343407 4.019805 4.604371 29 C 7.738227 3.611850 2.346847 4.929152 4.933292 30 C 6.830042 2.344242 3.602206 4.779945 4.374146 31 C 5.527653 1.356269 4.054578 3.668434 3.340600 32 H 8.278068 6.185888 6.180693 4.913242 3.114602 33 H 6.214718 2.660758 5.870607 4.673427 2.126148 34 H 4.146271 4.754666 5.716504 0.972072 3.441639 35 H 2.843360 2.357975 6.089107 3.348225 4.013588 36 H 2.443090 7.129092 10.549788 6.052251 6.849056 37 H 4.411444 8.642865 11.384164 6.627348 7.500441 38 H 6.754416 10.701766 12.725907 8.015775 9.050615 39 H 7.106548 9.648457 9.800300 5.768650 7.685612 40 H 4.913992 7.288303 7.977671 3.592780 5.782933 41 H 6.502487 4.497863 2.584180 2.245944 3.927264 42 H 8.762175 4.498407 2.586498 5.968667 5.893119 43 H 7.264990 2.557231 4.498852 5.744075 5.027243 44 H 3.697152 2.322663 6.407236 3.345403 2.051715 45 H 3.622436 3.890769 6.706720 2.571385 2.056593 46 H 4.225129 4.805215 5.411464 2.564166 5.211197 47 H 3.539562 4.577296 6.402703 3.901769 5.932278 48 H 4.648279 3.725635 4.679560 3.268536 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844694 6.685062 0.000000 9 N 9.800628 12.008854 7.607228 0.000000 10 C 1.318834 1.356036 6.146613 10.855208 0.000000 11 C 2.201665 1.318032 5.759857 11.721654 2.082381 12 C 2.439070 3.586825 3.289178 9.913026 3.466703 13 C 3.202038 4.418096 2.955681 9.964667 4.225428 14 C 4.645021 5.818810 2.463786 10.009259 5.716110 15 C 5.693740 6.888560 3.133560 10.287177 6.728303 16 C 4.967972 6.462349 1.301272 8.865904 6.185764 17 C 6.454828 8.095313 2.300780 7.744555 7.708647 18 C 5.732430 7.613914 1.376303 6.844105 7.037339 19 C 8.875122 11.091653 6.465480 1.159261 9.984252 20 C 6.211038 8.284322 2.455642 5.378068 7.506470 21 C 7.213139 9.244988 3.729027 4.819456 8.466422 22 C 7.956886 10.070564 4.867337 3.501110 9.165531 23 C 7.822248 10.031981 5.070936 2.586497 9.002271 24 C 6.908670 9.155219 4.228779 3.502166 8.105230 25 C 6.045307 8.245343 2.849417 4.821268 7.313484 26 C 3.632382 4.166418 4.412013 11.316106 4.266780 27 C 4.012318 4.538962 5.170778 11.532292 4.476997 28 C 4.977531 4.960441 6.513289 12.857295 5.135862 29 C 5.566558 5.072354 7.180493 13.915872 5.588308 30 C 5.295730 4.731804 6.659310 13.745455 5.415151 31 C 4.379653 4.266372 5.336994 12.507553 4.775114 32 H 2.094259 2.144530 6.876233 10.879774 1.077355 33 H 3.224549 2.146541 6.090063 12.472481 3.140075 34 H 3.485815 5.403761 1.970504 8.147481 4.730776 35 H 5.066326 5.870418 3.315025 10.915241 6.009331 36 H 7.341684 8.952930 3.340348 7.705036 8.574170 37 H 7.603963 9.498258 4.074758 5.620175 8.837375 38 H 8.823225 10.887614 5.825354 3.481971 9.999502 39 H 7.091787 9.350378 4.862274 3.484480 8.222604 40 H 5.509836 7.694893 2.492168 5.633037 6.771774 41 H 3.961281 4.908532 4.923701 10.758061 4.542994 42 H 6.478368 5.758541 8.249021 14.924081 6.355001 43 H 6.050912 5.203934 7.413688 14.634341 6.075011 44 H 3.282402 3.901272 3.764699 10.637459 4.106548 45 H 2.613196 4.194675 2.693783 8.933701 3.810655 46 H 5.622788 7.070272 2.925496 9.532111 6.709258 47 H 6.653955 7.842346 3.442645 10.483792 7.719864 48 H 5.885562 6.796039 4.133425 11.228548 6.765426 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436322 1.547783 0.000000 14 C 4.696378 2.529180 1.560433 0.000000 15 C 5.865367 3.896805 2.549785 1.529047 0.000000 16 C 5.366269 2.891885 2.504234 1.499542 2.477739 17 C 7.055544 4.643953 4.773096 3.903977 4.683674 18 C 6.702913 4.263229 4.239920 3.656831 4.326622 19 C 10.730918 8.838399 8.884827 8.882445 9.191976 20 C 7.543678 5.242795 5.251824 4.913120 5.438537 21 C 8.526946 6.306696 6.508804 6.130935 6.726417 22 C 9.481631 7.379007 7.568500 7.321337 7.830206 23 C 9.563764 7.550173 7.588019 7.508987 7.869135 24 C 8.701083 6.691081 6.546026 6.559002 6.807596 25 C 7.655418 5.490878 5.291807 5.200811 5.507401 26 C 3.285401 2.527529 1.516868 2.516052 3.004687 27 C 4.012967 3.634663 2.525448 3.555499 3.569370 28 C 4.594273 4.770252 3.793312 4.696534 4.573528 29 C 4.610230 5.105789 4.333937 5.072114 5.081786 30 C 3.982735 4.384467 3.832074 4.406080 4.702691 31 C 3.267995 3.082675 2.547075 3.133268 3.707957 32 H 3.122399 4.452602 5.121445 6.637240 7.566274 33 H 1.077265 2.825044 3.696281 4.708095 5.894013 34 H 4.693616 2.632548 1.919702 2.485205 3.015897 35 H 4.637689 2.754617 2.157690 1.089726 2.154199 36 H 7.921191 5.584534 5.822967 4.937065 5.689268 37 H 8.699751 6.482629 6.813163 6.306002 7.011222 38 H 10.306111 8.250285 8.534655 8.253742 8.806872 39 H 9.007041 7.137820 6.876290 7.026591 7.142713 40 H 7.115813 4.987105 4.558920 4.567111 4.734405 41 H 4.517773 3.892139 2.721474 3.781402 3.656762 42 H 5.433606 6.152779 5.413272 6.115520 6.038226 43 H 4.441312 5.042812 4.676275 5.094425 5.453785 44 H 2.642314 1.086435 2.182589 2.664604 4.135036 45 H 3.274047 1.087406 2.157157 2.844982 4.211322 46 H 6.178744 4.173371 2.770777 2.157402 1.088295 47 H 6.753103 4.686827 3.498805 2.163998 1.088418 48 H 5.816562 4.236165 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716244 6.598629 5.684846 0.000000 20 C 3.586408 2.530903 1.466113 4.218808 0.000000 21 C 4.713985 3.015916 2.496426 3.708662 1.398726 22 C 5.964501 4.393018 3.763986 2.446814 2.417086 23 C 6.305802 5.195763 4.257614 1.427237 2.791572 24 C 5.520897 4.937779 3.753297 2.446974 2.417452 25 C 4.140234 3.760635 2.478906 3.709735 1.398107 26 C 3.835226 6.192160 5.724316 10.263401 6.737371 27 C 4.829023 7.189600 6.533416 10.541570 7.367422 28 C 6.072252 8.468128 7.877778 11.884950 8.743557 29 C 6.522443 8.910946 8.509077 12.905198 9.520548 30 C 5.828072 8.133087 7.910505 12.686974 9.048360 31 C 4.498945 6.780097 6.559991 11.430308 7.715593 32 H 7.054995 8.491489 7.722540 10.091749 8.026202 33 H 5.476279 7.188340 7.020931 11.444624 8.013693 34 H 2.477796 4.222190 3.211611 7.092534 3.809382 35 H 2.117408 4.259054 4.326420 9.774867 5.691086 36 H 3.478919 1.076091 2.207045 6.598468 2.933859 37 H 4.824917 2.719837 2.721745 4.570932 2.155494 38 H 6.851600 5.051570 4.634997 2.666802 3.396734 39 H 6.157436 5.875394 4.619372 2.667672 3.397082 40 H 3.755497 4.031167 2.676361 4.581131 2.144024 41 H 4.849690 7.105759 6.273066 9.809497 6.926048 42 H 7.579713 9.970712 9.581138 13.927791 10.589092 43 H 6.472936 8.681429 8.600557 13.558820 9.809220 44 H 3.045687 4.663140 4.600426 9.538716 5.745200 45 H 2.629416 3.927505 3.453221 7.856574 4.313499 46 H 2.745256 4.784269 4.142022 8.473437 5.015587 47 H 2.699373 4.527253 4.395819 9.380043 5.560165 48 H 3.427709 5.714062 5.375583 10.150985 6.475624 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398588 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015896 9.055254 9.003814 7.891244 6.680192 27 C 8.708969 9.622353 9.375600 8.147240 7.054320 28 C 10.085903 11.003934 10.739460 9.492790 8.420485 29 C 10.820834 11.835720 11.699298 10.512302 9.362637 30 C 10.278475 11.387182 11.411157 10.322186 9.090543 31 C 8.922151 10.050140 10.129324 9.089893 7.830315 32 H 8.945898 9.509445 9.230378 8.339638 7.699798 33 H 8.978975 10.029803 10.218235 9.385302 8.257483 34 H 5.153444 6.031255 5.848692 4.709249 3.525536 35 H 6.801671 8.063661 8.378198 7.512121 6.140206 36 H 2.910893 4.235715 5.266983 5.287547 4.292785 37 H 1.080678 2.126284 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861934 3.384332 2.136881 1.079676 41 H 8.290045 9.091643 8.712546 7.427756 6.432364 42 H 11.895502 12.901760 12.739633 11.533228 10.403176 43 H 10.988150 12.147112 12.256040 11.217140 9.955636 44 H 6.706020 7.876838 8.209133 7.450308 6.202406 45 H 5.305774 6.352941 6.569286 5.800852 4.634896 46 H 6.365125 7.340213 7.212994 6.060413 4.840742 47 H 6.750594 7.895011 8.042810 7.080905 5.780448 48 H 7.781872 8.869200 8.853054 7.736131 6.466563 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380329 32 H 5.149624 5.149235 5.730191 6.281028 6.275890 33 H 3.380920 4.288227 4.715998 4.429879 3.545413 34 H 3.182047 3.591198 4.972926 5.854772 5.615181 35 H 2.708617 3.937672 4.875912 4.948123 4.036923 36 H 7.235128 8.258236 9.529975 9.937613 9.111294 37 H 8.323972 9.154064 10.513219 11.133253 10.468542 38 H 10.034895 10.648832 12.031274 12.830897 12.334167 39 H 8.109419 8.183274 9.480737 10.594555 10.544428 40 H 5.853458 6.107338 7.455488 8.452943 8.277107 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896232 4.194360 5.172795 5.233394 4.260442 45 H 3.444035 4.433392 5.669203 6.124977 5.452127 46 H 3.360006 3.612952 4.718065 5.485961 5.324533 47 H 3.996496 4.612452 5.524012 5.913600 5.448415 48 H 2.664220 3.039708 3.796373 4.215550 3.950413 31 32 33 34 35 31 C 0.000000 32 H 5.733485 0.000000 33 H 2.923005 4.152120 0.000000 34 H 4.416674 5.373890 5.236182 0.000000 35 H 2.802293 7.008359 4.401448 3.493623 0.000000 36 H 7.761624 9.337857 8.024348 5.258280 5.199081 37 H 9.094254 9.389590 9.049084 5.699749 6.827038 38 H 10.982656 10.326550 10.833200 7.060538 8.936073 39 H 9.384662 8.349691 9.759217 4.970043 8.039364 40 H 7.073620 7.171936 7.730753 2.701256 5.585707 41 H 3.358152 5.069556 4.986169 3.153180 4.414159 42 H 3.376682 6.966397 5.203456 6.903964 5.945639 43 H 2.129215 6.955969 3.776901 6.532769 4.528224 44 H 2.969388 5.152374 2.546132 3.532451 2.452457 45 H 4.131318 4.677435 3.708982 2.391555 3.254601 46 H 4.352976 7.437638 6.384547 2.558639 3.053945 47 H 4.501068 8.581891 6.690655 3.844828 2.509811 48 H 3.199778 7.601570 5.768431 3.657280 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266505 0.000000 38 H 4.687855 2.450184 0.000000 39 H 6.302263 4.943056 4.290438 0.000000 40 H 4.766376 4.285162 4.942096 2.466784 0.000000 41 H 8.179009 8.846153 10.141860 7.359707 5.433518 42 H 10.992785 12.211338 13.901690 11.576841 9.474496 43 H 9.606759 11.093449 13.060320 11.493254 9.188486 44 H 5.523654 6.713968 8.682902 7.990064 5.784145 45 H 4.824682 5.494346 7.201945 6.325378 4.279436 46 H 5.801825 6.805605 8.361156 6.284874 3.967147 47 H 5.430321 6.940103 8.820115 7.494031 5.126201 48 H 6.718581 8.074010 9.858513 7.989524 5.623281 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653854 6.242867 4.712689 0.000000 45 H 4.477377 7.181869 6.118685 1.767529 0.000000 46 H 3.373990 6.437834 6.188010 4.650857 4.329034 47 H 4.722758 6.817271 6.074884 4.768517 4.904859 48 H 3.317559 5.104883 4.705941 4.427622 4.775497 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390045 0.0703933 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4046536393 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3648084869 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000011 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 14. Iteration 1 A*A^-1 deviation from orthogonality is 5.01D-15 for 1304 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 14. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3092 1661. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000020 0.000004319 0.000001544 2 9 0.000002409 0.000003529 0.000001627 3 9 -0.000001738 -0.000001442 -0.000000819 4 8 -0.000000701 -0.000000985 -0.000000484 5 7 0.000003662 -0.000001047 0.000000364 6 7 0.000003504 -0.000002790 -0.000000327 7 7 0.000006015 -0.000002299 0.000000280 8 7 -0.000001210 0.000000953 -0.000000039 9 7 -0.000003321 -0.000006261 -0.000002788 10 6 0.000004860 -0.000003541 -0.000000440 11 6 0.000005060 -0.000000771 0.000000719 12 6 0.000002499 0.000000481 0.000000592 13 6 0.000000129 0.000000765 0.000000281 14 6 -0.000000791 0.000002561 0.000000683 15 6 -0.000003028 0.000002813 0.000000431 16 6 -0.000000601 0.000002348 0.000000783 17 6 -0.000000494 0.000002933 0.000000936 18 6 -0.000001012 0.000001185 0.000000169 19 6 -0.000002710 -0.000005148 -0.000002102 20 6 -0.000001445 -0.000000487 -0.000000378 21 6 -0.000001001 -0.000000391 -0.000000289 22 6 -0.000001524 -0.000001880 -0.000000886 23 6 -0.000002394 -0.000003496 -0.000001608 24 6 -0.000002881 -0.000003531 -0.000001808 25 6 -0.000002449 -0.000002027 -0.000001195 26 6 0.000000330 0.000000841 0.000000394 27 6 -0.000000735 -0.000000410 -0.000000258 28 6 -0.000000785 -0.000000157 -0.000000186 29 6 0.000000322 0.000001217 0.000000456 30 6 0.000001342 0.000002507 0.000001104 31 6 0.000001284 0.000002348 0.000001012 32 1 0.000005135 -0.000005170 -0.000000849 33 1 0.000005353 0.000000857 0.000001219 34 1 -0.000001024 -0.000000943 -0.000000478 35 1 -0.000000018 0.000003792 0.000001296 36 1 -0.000000127 0.000003485 0.000001155 37 1 -0.000000168 0.000000770 0.000000238 38 1 -0.000001021 -0.000001875 -0.000000787 39 1 -0.000003637 -0.000004781 -0.000002287 40 1 -0.000002845 -0.000002073 -0.000001206 41 1 -0.000001574 -0.000001514 -0.000000795 42 1 0.000000268 0.000001336 0.000000505 43 1 0.000002190 0.000003634 0.000001632 44 1 0.000003182 0.000001852 0.000001196 45 1 0.000002384 -0.000000010 0.000000411 46 1 -0.000003807 0.000001499 -0.000000165 47 1 -0.000003768 0.000004056 0.000000708 48 1 -0.000003097 0.000002947 0.000000439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006261 RMS 0.000002235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000039 Search for a local minimum. Step number 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 47 DE= -6.37D-12 DEPred=-2.46D-12 R= 2.59D+00 Trust test= 2.59D+00 RLast= 4.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00216 0.00235 0.00297 0.00343 0.00613 Eigenvalues --- 0.00861 0.01129 0.01367 0.01688 0.01785 Eigenvalues --- 0.01841 0.01884 0.01923 0.02110 0.02122 Eigenvalues --- 0.02183 0.02192 0.02227 0.02238 0.02242 Eigenvalues --- 0.02248 0.02256 0.02268 0.02274 0.02282 Eigenvalues --- 0.02297 0.02310 0.02316 0.02323 0.02540 Eigenvalues --- 0.02647 0.02723 0.02918 0.03860 0.04570 Eigenvalues --- 0.04967 0.05104 0.05372 0.05450 0.05623 Eigenvalues --- 0.05704 0.05890 0.06125 0.06512 0.06880 Eigenvalues --- 0.07456 0.08160 0.08367 0.09625 0.12807 Eigenvalues --- 0.15459 0.15784 0.15827 0.15901 0.15976 Eigenvalues --- 0.15998 0.16000 0.16002 0.16003 0.16007 Eigenvalues --- 0.16048 0.16086 0.16245 0.16835 0.17334 Eigenvalues --- 0.19024 0.19340 0.20492 0.22044 0.22182 Eigenvalues --- 0.22834 0.22960 0.23137 0.23860 0.23928 Eigenvalues --- 0.24386 0.24548 0.24606 0.24988 0.25005 Eigenvalues --- 0.25182 0.25591 0.25799 0.26053 0.26897 Eigenvalues --- 0.29483 0.29890 0.30862 0.31391 0.32352 Eigenvalues --- 0.33347 0.34262 0.34698 0.34946 0.35029 Eigenvalues --- 0.35097 0.35159 0.35322 0.35839 0.35943 Eigenvalues --- 0.35952 0.35991 0.36025 0.36075 0.36170 Eigenvalues --- 0.36377 0.36472 0.36527 0.36808 0.38065 Eigenvalues --- 0.39272 0.40451 0.41457 0.42347 0.42925 Eigenvalues --- 0.43290 0.43940 0.46110 0.46210 0.46717 Eigenvalues --- 0.47217 0.47549 0.47626 0.48088 0.48436 Eigenvalues --- 0.48867 0.49264 0.50146 0.52171 0.52820 Eigenvalues --- 0.53287 0.53706 0.54690 0.55937 0.60215 Eigenvalues --- 0.63868 0.67298 1.28590 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-2.92411551D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16154889D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003930 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 -0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65388 R6 1.83695 0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 -0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 -0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05307 0.00000 0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 -0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 -0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 -0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 -0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 -0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 -0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 -0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85596 -0.00000 0.00000 -0.00000 -0.00000 1.85595 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12652 -0.00000 0.00000 -0.00000 -0.00000 2.12652 A5 2.23828 0.00000 0.00000 0.00000 0.00000 2.23828 A6 1.78433 0.00000 0.00000 0.00000 0.00000 1.78433 A7 1.78512 -0.00000 0.00000 -0.00000 -0.00000 1.78512 A8 1.95843 -0.00000 0.00000 0.00000 0.00000 1.95843 A9 2.01205 -0.00000 0.00000 -0.00000 -0.00000 2.01205 A10 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A11 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A12 1.92748 0.00000 0.00000 0.00000 0.00000 1.92748 A13 2.13866 0.00000 0.00000 0.00000 0.00000 2.13866 A14 2.21698 -0.00000 0.00000 -0.00000 -0.00000 2.21698 A15 1.97194 -0.00000 0.00000 -0.00000 -0.00000 1.97194 A16 1.87898 0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.88470 0.00000 0.00000 -0.00000 -0.00000 1.88470 A18 1.93174 0.00000 0.00000 0.00000 0.00000 1.93174 A19 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A20 1.89888 -0.00000 0.00000 0.00000 0.00000 1.89888 A21 1.91452 -0.00000 0.00000 -0.00000 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-3.14136 D120 -0.00300 -0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12212 0.00000 0.00000 0.00000 0.00000 3.12212 D122 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D123 -0.01631 0.00000 0.00000 0.00000 0.00000 -0.01631 D124 -3.13658 -0.00000 0.00000 -0.00000 -0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000247 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.586779D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901843 8.101470 6.704203 2 9 0 -1.704624 11.027368 3.033244 3 9 0 2.317915 9.179430 -0.077775 4 8 0 1.178724 8.316907 4.486449 5 7 0 1.080403 11.284858 4.982748 6 7 0 2.362990 11.070278 5.339871 7 7 0 2.165390 13.019799 4.214699 8 7 0 -0.479054 7.325831 6.511564 9 7 0 3.573594 4.012776 12.031495 10 6 0 2.969511 12.137800 4.858361 11 6 0 0.983843 12.443667 4.310752 12 6 0 0.046626 10.313051 5.239231 13 6 0 0.063797 9.133624 4.237089 14 6 0 -1.256568 8.316977 4.394171 15 6 0 -1.258394 7.086947 3.485871 16 6 0 -1.425894 7.893483 5.822670 17 6 0 -2.170086 7.374653 8.070928 18 6 0 -0.876433 7.028212 7.795201 19 6 0 2.818880 4.523991 11.315289 20 6 0 0.069649 6.386336 8.713030 21 6 0 -0.206008 6.278555 10.080083 22 6 0 0.689026 5.667115 10.935956 23 6 0 1.889063 5.153218 10.434087 24 6 0 2.177876 5.258810 9.070999 25 6 0 1.273044 5.869971 8.223224 26 6 0 0.190194 9.631058 2.809688 27 6 0 1.219910 9.176778 1.992222 28 6 0 1.314253 9.633873 0.690918 29 6 0 0.417200 10.536730 0.151821 30 6 0 -0.612061 11.000284 0.959347 31 6 0 -0.703514 10.541400 2.257950 32 1 0 4.029062 12.287931 4.982880 33 1 0 0.047272 12.817216 3.931547 34 1 0 1.001543 7.861362 5.326693 35 1 0 -2.084782 8.971400 4.123441 36 1 0 -2.727159 7.231283 8.980371 37 1 0 -1.121361 6.686718 10.484308 38 1 0 0.469728 5.590271 11.990838 39 1 0 3.104902 4.861018 8.684494 40 1 0 1.490045 5.946653 7.168364 41 1 0 1.939316 8.473073 2.378994 42 1 0 0.526703 10.868995 -0.869546 43 1 0 -1.338841 11.711822 0.596616 44 1 0 -0.907931 10.830802 5.206122 45 1 0 0.197122 9.919351 6.241629 46 1 0 -0.406016 6.452284 3.720474 47 1 0 -2.172333 6.512839 3.626480 48 1 0 -1.194037 7.384743 2.440863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844601 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649288 4.215698 4.782660 0.000000 5 N 5.381045 3.409288 5.618999 3.010766 0.000000 6 N 6.196264 4.676308 5.738312 3.116387 1.348558 7 N 7.487620 4.510280 5.761686 4.812957 2.185662 8 N 2.551202 5.225142 7.394474 2.798490 4.521401 9 N 9.328920 12.571103 13.225183 9.010475 10.429957 10 C 7.360156 5.139227 5.791543 4.236090 2.076466 11 C 6.299352 3.296329 5.629757 4.135093 1.343035 12 C 3.966195 2.905771 5.891892 2.415143 1.441834 13 C 3.993371 2.857066 4.868387 1.404375 2.493452 14 C 2.844226 3.065795 5.789564 2.437040 3.823110 15 C 3.753377 3.991354 5.465166 2.907492 5.033197 16 C 1.731700 4.204738 7.105280 2.957839 4.299816 17 C 1.712212 6.239972 9.476325 4.995084 5.949137 18 C 2.538591 6.273387 8.764436 4.102712 5.464259 19 C 8.172340 11.460728 12.317710 7.981815 9.425109 20 C 3.975781 7.546337 9.493910 4.777148 6.239563 21 C 4.689042 8.628733 10.861277 6.112373 7.259528 22 C 6.060377 9.844529 11.674413 6.989803 8.194687 23 C 6.749592 10.109041 11.264703 6.774061 8.244272 24 C 6.283787 9.208939 9.954443 5.600746 7.364203 25 C 4.971589 7.899440 8.997269 4.467648 6.313382 26 C 5.202651 2.364317 3.615052 2.348555 2.872232 27 C 6.352000 3.614043 2.343183 2.638606 3.661517 28 C 7.502221 4.067178 1.343407 4.019804 4.604372 29 C 7.738233 3.611850 2.346847 4.929151 4.933294 30 C 6.830051 2.344243 3.602206 4.779945 4.374148 31 C 5.527665 1.356269 4.054578 3.668433 3.340601 32 H 8.278095 6.185892 6.180698 4.913237 3.114602 33 H 6.214754 2.660760 5.870601 4.673423 2.126149 34 H 4.146277 4.754666 5.716503 0.972072 3.441633 35 H 2.843361 2.357977 6.089107 3.348225 4.013589 36 H 2.443088 7.129107 10.549789 6.052259 6.849086 37 H 4.411443 8.642904 11.384191 6.627383 7.500520 38 H 6.754415 10.701791 12.725929 8.015801 9.050666 39 H 7.106551 9.648422 9.800275 5.768614 7.685521 40 H 4.913997 7.288264 7.977640 3.592727 5.782832 41 H 6.502488 4.497863 2.584180 2.245943 3.927264 42 H 8.762180 4.498407 2.586498 5.968666 5.893121 43 H 7.265001 2.557231 4.498852 5.744074 5.027246 44 H 3.697186 2.322662 6.407236 3.345404 2.051715 45 H 3.622465 3.890768 6.706721 2.571386 2.056593 46 H 4.225116 4.805212 5.411453 2.564165 5.211195 47 H 3.539536 4.577298 6.402697 3.901768 5.932277 48 H 4.648265 3.725632 4.679556 3.268540 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844683 6.685054 0.000000 9 N 9.800599 12.008822 7.607229 0.000000 10 C 1.318834 1.356036 6.146603 10.855173 0.000000 11 C 2.201665 1.318032 5.759851 11.721630 2.082381 12 C 2.439070 3.586825 3.289172 9.913013 3.466703 13 C 3.202038 4.418094 2.955678 9.964664 4.225427 14 C 4.645020 5.818810 2.463787 10.009262 5.716109 15 C 5.693739 6.888558 3.133569 10.287193 6.728301 16 C 4.967973 6.462353 1.301272 8.865906 6.185766 17 C 6.454850 8.095340 2.300780 7.744557 7.708672 18 C 5.732434 7.613922 1.376304 6.844106 7.037344 19 C 8.875096 11.091627 6.465482 1.159261 9.984222 20 C 6.211033 8.284320 2.455643 5.378069 7.506465 21 C 7.213180 9.245033 3.729031 4.819456 8.466466 22 C 7.956915 10.070597 4.867341 3.501111 9.165563 23 C 7.822227 10.031961 5.070938 2.586498 9.002248 24 C 6.908599 9.155149 4.228778 3.502167 8.105153 25 C 6.045238 8.245277 2.849414 4.821269 7.313411 26 C 3.632385 4.166416 4.412011 11.316104 4.266781 27 C 4.012322 4.538959 5.170776 11.532292 4.476998 28 C 4.977537 4.960440 6.513288 12.857295 5.135865 29 C 5.566564 5.072355 7.180492 13.915871 5.588313 30 C 5.295735 4.731806 6.659309 13.745452 5.415156 31 C 4.379657 4.266374 5.336993 12.507549 4.775118 32 H 2.094259 2.144530 6.876221 10.879734 1.077355 33 H 3.224549 2.146541 6.090059 12.472461 3.140075 34 H 3.485807 5.403753 1.970502 8.147480 4.730767 35 H 5.066327 5.870420 3.315025 10.915242 6.009333 36 H 7.341712 8.952965 3.340348 7.705040 8.574201 37 H 7.604046 9.498349 4.074766 5.620174 8.837465 38 H 8.823280 10.887676 5.825359 3.481972 9.999564 39 H 7.091674 9.350265 4.862270 3.484480 8.222480 40 H 5.509714 7.694779 2.492162 5.633037 6.771649 41 H 3.961284 4.908528 4.923699 10.758062 4.542993 42 H 6.478374 5.758542 8.249020 14.924080 6.355006 43 H 6.050917 5.203938 7.413687 14.634336 6.075017 44 H 3.282401 3.901273 3.764695 10.637447 4.106548 45 H 2.613194 4.194676 2.693775 8.933686 3.810655 46 H 5.622785 7.070265 2.925508 9.532133 6.709253 47 H 6.653954 7.842345 3.442653 10.483810 7.719862 48 H 5.885564 6.796036 4.133433 11.228566 6.765426 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436321 1.547783 0.000000 14 C 4.696379 2.529180 1.560432 0.000000 15 C 5.865365 3.896806 2.549785 1.529047 0.000000 16 C 5.366274 2.891890 2.504235 1.499542 2.477738 17 C 7.055572 4.643976 4.773105 3.903977 4.683664 18 C 6.702922 4.263237 4.239923 3.656832 4.326623 19 C 10.730898 8.838387 8.884825 8.882448 9.191991 20 C 7.543677 5.242795 5.251826 4.913122 5.438543 21 C 8.526988 6.306729 6.508824 6.130941 6.726414 22 C 9.481662 7.379030 7.568515 7.321343 7.830208 23 C 9.563749 7.550164 7.588017 7.508990 7.869149 24 C 8.701025 6.691040 6.546006 6.559001 6.807620 25 C 7.655361 5.490836 5.291784 5.200809 5.507425 26 C 3.285398 2.527529 1.516868 2.516051 3.004685 27 C 4.012963 3.634663 2.525448 3.555497 3.569366 28 C 4.594270 4.770252 3.793312 4.696533 4.573522 29 C 4.610228 5.105790 4.333937 5.072113 5.081781 30 C 3.982735 4.384468 3.832074 4.406080 4.702688 31 C 3.267995 3.082676 2.547075 3.133268 3.707954 32 H 3.122399 4.452602 5.121444 6.637239 7.566272 33 H 1.077265 2.825045 3.696280 4.708097 5.894012 34 H 4.693609 2.632545 1.919702 2.485205 3.015902 35 H 4.637692 2.754617 2.157689 1.089726 2.154199 36 H 7.921226 5.584560 5.822977 4.937064 5.689256 37 H 8.699835 6.482693 6.813199 6.306012 7.011211 38 H 10.306167 8.250325 8.534680 8.253749 8.806868 39 H 9.006946 7.137756 6.876256 7.026588 7.142745 40 H 7.115713 4.987028 4.558875 4.567106 4.734443 41 H 4.517769 3.892140 2.721474 3.781400 3.656758 42 H 5.433605 6.152780 5.413272 6.115519 6.038221 43 H 4.441314 5.042812 4.676275 5.094425 5.453781 44 H 2.642315 1.086435 2.182589 2.664607 4.135038 45 H 3.274047 1.087406 2.157157 2.844981 4.211323 46 H 6.178739 4.173372 2.770776 2.157402 1.088295 47 H 6.753102 4.686828 3.498804 2.163998 1.088418 48 H 5.816559 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598631 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713988 3.015914 2.496426 3.708662 1.398727 22 C 5.964504 4.393016 3.763987 2.446815 2.417087 23 C 6.305803 5.195765 4.257615 1.427237 2.791573 24 C 5.520897 4.937783 3.753298 2.446975 2.417453 25 C 4.140233 3.760639 2.478907 3.709735 1.398107 26 C 3.835227 6.192167 5.724319 10.263399 6.737373 27 C 4.829022 7.189603 6.533418 10.541570 7.367424 28 C 6.072252 8.468131 7.877779 11.884951 8.743559 29 C 6.522444 8.910950 8.509080 12.905197 9.520549 30 C 5.828074 8.133095 7.910508 12.686972 9.048361 31 C 4.498947 6.780106 6.559995 11.430305 7.715595 32 H 7.054996 8.491512 7.722543 10.091714 8.026194 33 H 5.476287 7.188370 7.020942 11.444608 8.013695 34 H 2.477797 4.222197 3.211614 7.092534 3.809384 35 H 2.117408 4.259054 4.326420 9.774867 5.691086 36 H 3.478919 1.076091 2.207046 6.598471 2.933861 37 H 4.824924 2.719830 2.721746 4.570931 2.155494 38 H 6.851603 5.051567 4.634997 2.666802 3.396735 39 H 6.157434 5.875399 4.619373 2.667673 3.397083 40 H 3.755495 4.031174 2.676362 4.581131 2.144025 41 H 4.849688 7.105761 6.273067 9.809499 6.926049 42 H 7.579714 9.970716 9.581140 13.927791 10.589093 43 H 6.472938 8.681437 8.600561 13.558817 9.809222 44 H 3.045695 4.663166 4.600436 9.538706 5.745202 45 H 2.629420 3.927531 3.453229 7.856561 4.313498 46 H 2.745256 4.784261 4.142026 8.473458 5.015598 47 H 2.699370 4.527234 4.395816 9.380059 5.560169 48 H 3.427709 5.714053 5.375585 10.151002 6.475631 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782291 2.404398 1.382375 0.000000 26 C 8.015915 9.055270 9.003813 7.891225 6.680172 27 C 8.708986 9.622368 9.375600 8.147223 7.054302 28 C 10.085919 11.003949 10.739460 9.492775 8.420468 29 C 10.820851 11.835735 11.699297 10.512285 9.362620 30 C 10.278493 11.387197 11.411156 10.322168 9.090525 31 C 8.922171 10.050155 10.129322 9.089873 7.830296 32 H 8.945943 9.509478 9.230351 8.339553 7.699719 33 H 8.979017 10.029833 10.218223 9.385251 8.257435 34 H 5.153462 6.031271 5.848693 4.709231 3.525513 35 H 6.801676 8.063664 8.378198 7.512117 6.140202 36 H 2.910887 4.235712 5.266986 5.287554 4.292793 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150517 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136880 1.079676 41 H 8.290061 9.091658 8.712548 7.427741 6.432347 42 H 11.895519 12.901775 12.739633 11.533212 10.403160 43 H 10.988169 12.147127 12.256038 11.217122 9.955618 44 H 6.706053 7.876861 8.209126 7.450273 6.202371 45 H 5.305812 6.352967 6.569276 5.800807 4.634847 46 H 6.365124 7.340217 7.213013 6.060445 4.840773 47 H 6.750579 7.895003 8.042824 7.080939 5.780481 48 H 7.781872 8.869204 8.853069 7.736154 6.466585 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385750 1.380328 32 H 5.149626 5.149237 5.730196 6.281034 6.275896 33 H 3.380917 4.288222 4.715993 4.429875 3.545410 34 H 3.182047 3.591197 4.972926 5.854771 5.615181 35 H 2.708618 3.937672 4.875912 4.948124 4.036925 36 H 7.235136 8.258240 9.529978 9.937619 9.111302 37 H 8.324007 9.154095 10.513249 11.133285 10.468577 38 H 10.034919 10.648856 12.031298 12.830921 12.334192 39 H 8.109386 8.183244 9.480708 10.594525 10.544396 40 H 5.853418 6.107301 7.455454 8.452909 8.277072 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400768 3.862819 3.371302 2.159251 1.079847 44 H 2.896232 4.194360 5.172795 5.233393 4.260441 45 H 3.444035 4.433393 5.669204 6.124978 5.452127 46 H 3.360000 3.612943 4.718056 5.485952 5.324526 47 H 3.996494 4.612448 5.524007 5.913597 5.448413 48 H 2.664218 3.039706 3.796369 4.215545 3.950408 31 32 33 34 35 31 C 0.000000 32 H 5.733489 0.000000 33 H 2.923003 4.152120 0.000000 34 H 4.416674 5.373880 5.236178 0.000000 35 H 2.802295 7.008360 4.401453 3.493623 0.000000 36 H 7.761634 9.337888 8.024385 5.258287 5.199080 37 H 9.094291 9.389683 9.049165 5.699780 6.827048 38 H 10.982681 10.326615 10.833254 7.060560 8.936078 39 H 9.384628 8.349554 9.759134 4.970011 8.039357 40 H 7.073583 7.171802 7.730667 2.701203 5.585700 41 H 3.358152 5.069556 4.986164 3.153180 4.414158 42 H 3.376682 6.966405 5.203452 6.903963 5.945640 43 H 2.129215 6.955976 3.776900 6.532769 4.528226 44 H 2.969387 5.152375 2.546134 3.532450 2.452459 45 H 4.131318 4.677434 3.708983 2.391552 3.254600 46 H 4.352971 7.437632 6.384543 2.558645 3.053945 47 H 4.501067 8.581888 6.690656 3.844831 2.509812 48 H 3.199774 7.601570 5.768428 3.657288 2.478300 36 37 38 39 40 36 H 0.000000 37 H 2.266487 0.000000 38 H 4.687848 2.450182 0.000000 39 H 6.302272 4.943056 4.290438 0.000000 40 H 4.766388 4.285163 4.942096 2.466783 0.000000 41 H 8.179011 8.846181 10.141883 7.359679 5.433481 42 H 10.992790 12.211369 13.901714 11.576812 9.474464 43 H 9.606769 11.093485 13.060345 11.493222 9.188452 44 H 5.523684 6.714032 8.682942 7.990008 5.784081 45 H 4.824711 5.494418 7.201990 6.325307 4.279348 46 H 5.801815 6.805595 8.361155 6.284916 3.967197 47 H 5.430299 6.940070 8.820097 7.494080 5.126258 48 H 6.718569 8.074002 9.858512 7.989555 5.623314 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653854 6.242866 4.712688 0.000000 45 H 4.477378 7.181870 6.118685 1.767529 0.000000 46 H 3.373981 6.437825 6.188004 4.650859 4.329036 47 H 4.722753 6.817267 6.074883 4.768520 4.904859 48 H 3.317559 5.104877 4.705936 4.427622 4.775498 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390042 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4044056888 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3645605410 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000022 -0.000013 0.000017 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 830. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3190 386. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1657. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3532 3334. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000163 0.000004275 0.000001393 2 9 0.000002384 0.000003547 0.000001634 3 9 -0.000001762 -0.000001418 -0.000000803 4 8 -0.000000816 -0.000000944 -0.000000400 5 7 0.000003636 -0.000000710 0.000000230 6 7 0.000003939 -0.000003081 -0.000000226 7 7 0.000005485 -0.000002456 0.000000248 8 7 -0.000001085 0.000000813 0.000000159 9 7 -0.000003247 -0.000006318 -0.000002723 10 6 0.000004809 -0.000003612 -0.000000339 11 6 0.000005165 -0.000000307 0.000000575 12 6 0.000002343 0.000000305 0.000000586 13 6 0.000000439 0.000000673 0.000000267 14 6 -0.000000817 0.000002518 0.000000818 15 6 -0.000003015 0.000002773 0.000000419 16 6 -0.000001107 0.000002611 0.000000455 17 6 -0.000000228 0.000002954 0.000000871 18 6 -0.000001096 0.000000988 0.000000553 19 6 -0.000002722 -0.000005152 -0.000002090 20 6 -0.000001498 -0.000000400 -0.000000426 21 6 -0.000000920 -0.000000383 -0.000000448 22 6 -0.000001482 -0.000001817 -0.000000877 23 6 -0.000002528 -0.000003412 -0.000001691 24 6 -0.000002927 -0.000003582 -0.000001874 25 6 -0.000002514 -0.000002051 -0.000001055 26 6 0.000000259 0.000000937 0.000000276 27 6 -0.000000769 -0.000000368 -0.000000264 28 6 -0.000000733 -0.000000204 -0.000000173 29 6 0.000000281 0.000001255 0.000000469 30 6 0.000001348 0.000002485 0.000001111 31 6 0.000001367 0.000002247 0.000001006 32 1 0.000005154 -0.000005176 -0.000000824 33 1 0.000005492 0.000000718 0.000001279 34 1 -0.000001005 -0.000000886 -0.000000538 35 1 0.000000000 0.000003805 0.000001299 36 1 -0.000000099 0.000003483 0.000001164 37 1 -0.000000158 0.000000863 0.000000254 38 1 -0.000000974 -0.000001837 -0.000000792 39 1 -0.000003667 -0.000004838 -0.000002270 40 1 -0.000002862 -0.000002131 -0.000001246 41 1 -0.000001577 -0.000001496 -0.000000794 42 1 0.000000274 0.000001338 0.000000503 43 1 0.000002186 0.000003634 0.000001625 44 1 0.000003171 0.000001850 0.000001184 45 1 0.000002397 -0.000000004 0.000000470 46 1 -0.000003820 0.000001499 -0.000000173 47 1 -0.000003772 0.000004055 0.000000708 48 1 -0.000003096 0.000002956 0.000000471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006318 RMS 0.000002238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000355 RMS 0.000000081 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 48 DE= -5.87D-11 DEPred=-1.59D-11 R= 3.70D+00 Trust test= 3.70D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00188 0.00264 0.00322 0.00374 0.00615 Eigenvalues --- 0.00858 0.01131 0.01368 0.01688 0.01784 Eigenvalues --- 0.01841 0.01881 0.01924 0.02111 0.02122 Eigenvalues --- 0.02183 0.02193 0.02228 0.02235 0.02242 Eigenvalues --- 0.02249 0.02257 0.02269 0.02276 0.02282 Eigenvalues --- 0.02298 0.02310 0.02317 0.02323 0.02537 Eigenvalues --- 0.02632 0.02726 0.02935 0.03857 0.04557 Eigenvalues --- 0.04975 0.05068 0.05375 0.05434 0.05620 Eigenvalues --- 0.05703 0.05908 0.06106 0.06509 0.06825 Eigenvalues --- 0.07461 0.08073 0.08311 0.09624 0.12801 Eigenvalues --- 0.15456 0.15769 0.15787 0.15901 0.15975 Eigenvalues --- 0.15999 0.16000 0.16002 0.16003 0.16007 Eigenvalues --- 0.16047 0.16072 0.16234 0.16823 0.17339 Eigenvalues --- 0.19038 0.19329 0.20583 0.22045 0.22177 Eigenvalues --- 0.22843 0.22938 0.23171 0.23875 0.23929 Eigenvalues --- 0.24440 0.24587 0.24608 0.24987 0.25006 Eigenvalues --- 0.25194 0.25597 0.25791 0.25988 0.26904 Eigenvalues --- 0.29463 0.29850 0.30806 0.31325 0.32376 Eigenvalues --- 0.33363 0.34302 0.34695 0.34946 0.35031 Eigenvalues --- 0.35098 0.35163 0.35319 0.35839 0.35946 Eigenvalues --- 0.35953 0.35991 0.36024 0.36075 0.36171 Eigenvalues --- 0.36376 0.36475 0.36551 0.36814 0.38058 Eigenvalues --- 0.39277 0.40451 0.41486 0.42368 0.42922 Eigenvalues --- 0.43229 0.43874 0.46111 0.46246 0.46708 Eigenvalues --- 0.47211 0.47554 0.47615 0.48085 0.48417 Eigenvalues --- 0.48852 0.49247 0.50111 0.52213 0.52861 Eigenvalues --- 0.53305 0.53724 0.54653 0.55927 0.60226 Eigenvalues --- 0.63703 0.67305 1.28568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.46020795D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31824 0.68176 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002863 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 3.27244 -0.00000 -0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 0.00000 0.00000 -0.00000 0.00000 3.23561 R3 2.56298 0.00000 0.00000 -0.00000 0.00000 2.56298 R4 2.53867 -0.00000 -0.00000 0.00000 -0.00000 2.53867 R5 2.65388 -0.00000 -0.00000 0.00000 -0.00000 2.65388 R6 1.83695 -0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 0.00000 -0.00000 0.00000 0.00000 2.54841 R8 2.53797 0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 -0.00000 0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 -0.00000 0.00000 2.56254 R12 2.49072 -0.00000 -0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 0.00000 0.00000 -0.00000 0.00000 2.45905 R14 2.60084 0.00000 -0.00000 0.00000 -0.00000 2.60084 R15 2.19069 0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 -0.00000 -0.00000 0.00000 -0.00000 2.03574 R18 2.92489 -0.00000 -0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 0.00000 0.00000 -0.00000 0.00000 2.86647 R23 2.88948 0.00000 -0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 -0.00000 -0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 -0.00000 -0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 -0.00000 -0.00000 0.00000 -0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 0.00000 2.05681 R28 2.05699 -0.00000 -0.00000 0.00000 0.00000 2.05699 R29 2.58387 -0.00000 -0.00000 0.00000 -0.00000 2.58387 R30 2.03352 -0.00000 0.00000 -0.00000 0.00000 2.03352 R31 2.77055 -0.00000 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00000 -0.00563 D80 3.12166 -0.00000 -0.00000 -0.00000 -0.00000 3.12166 D81 -3.13958 0.00000 0.00000 0.00000 0.00000 -3.13958 D82 -0.00489 -0.00000 0.00000 0.00000 0.00000 -0.00489 D83 0.00285 0.00000 0.00000 0.00000 0.00000 0.00285 D84 3.13754 -0.00000 0.00000 0.00000 0.00000 3.13754 D85 0.00464 -0.00000 0.00000 0.00000 0.00000 0.00464 D86 3.13879 -0.00000 -0.00000 0.00000 -0.00000 3.13879 D87 -3.12283 -0.00000 0.00000 -0.00000 0.00000 -3.12283 D88 0.01132 0.00000 0.00000 -0.00000 0.00000 0.01132 D89 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D90 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D91 0.00420 0.00000 0.00000 0.00000 0.00000 0.00420 D92 -3.13501 0.00000 0.00000 0.00000 0.00000 -3.13501 D93 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D94 0.00294 0.00000 0.00000 -0.00000 0.00000 0.00294 D95 -0.00192 0.00000 -0.00000 -0.00000 -0.00000 -0.00192 D96 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D97 0.00088 -0.00000 -0.00000 0.00000 -0.00000 0.00088 D98 -3.13377 0.00000 0.00000 0.00000 0.00000 -3.13377 D99 3.13999 -0.00000 -0.00000 0.00000 -0.00000 3.13999 D100 0.00534 0.00000 -0.00000 0.00000 -0.00000 0.00534 D101 3.13375 0.00000 0.00000 -0.00000 0.00000 3.13375 D102 -0.01043 0.00000 0.00000 -0.00000 0.00000 -0.01043 D103 -0.00195 0.00000 -0.00000 0.00000 -0.00000 -0.00195 D104 3.13706 -0.00000 -0.00000 -0.00000 -0.00000 3.13706 D105 0.02911 -0.00000 -0.00000 0.00000 -0.00000 0.02911 D106 -3.13400 -0.00000 -0.00000 0.00000 -0.00000 -3.13400 D107 -3.11849 0.00000 0.00000 0.00000 0.00000 -3.11849 D108 0.00158 -0.00000 0.00000 -0.00000 0.00000 0.00158 D109 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D110 -0.00111 -0.00000 0.00000 0.00000 0.00000 -0.00111 D111 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D112 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D113 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13831 D114 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 D115 0.00455 -0.00000 -0.00000 -0.00000 -0.00000 0.00455 D116 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D117 -0.00481 0.00000 0.00000 0.00000 0.00000 -0.00481 D118 3.13356 0.00000 -0.00000 0.00000 -0.00000 3.13356 D119 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D120 -0.00300 0.00000 -0.00000 0.00000 -0.00000 -0.00300 D121 3.12212 -0.00000 -0.00000 -0.00000 -0.00000 3.12212 D122 0.00185 -0.00000 -0.00000 0.00000 -0.00000 0.00185 D123 -0.01631 -0.00000 -0.00000 -0.00000 -0.00000 -0.01631 D124 -3.13658 0.00000 0.00000 -0.00000 0.00000 -3.13658 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 0.000029 0.000004 NO Predicted change in Energy=-4.178616D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901833 8.101488 6.704207 2 9 0 -1.704631 11.027357 3.033236 3 9 0 2.317932 9.179443 -0.077766 4 8 0 1.178729 8.316914 4.486455 5 7 0 1.080388 11.284866 4.982751 6 7 0 2.362975 11.070295 5.339879 7 7 0 2.165366 13.019815 4.214704 8 7 0 -0.479053 7.325823 6.511560 9 7 0 3.573585 4.012748 12.031486 10 6 0 2.969490 12.137822 4.858370 11 6 0 0.983822 12.443674 4.310753 12 6 0 0.046617 10.313052 5.239230 13 6 0 0.063798 9.133624 4.237089 14 6 0 -1.256563 8.316970 4.394168 15 6 0 -1.258379 7.086938 3.485871 16 6 0 -1.425891 7.893481 5.822668 17 6 0 -2.170076 7.374672 8.070934 18 6 0 -0.876429 7.028217 7.795201 19 6 0 2.818873 4.523970 11.315282 20 6 0 0.069651 6.386335 8.713029 21 6 0 -0.205983 6.278596 10.080089 22 6 0 0.689048 5.667150 10.935961 23 6 0 1.889059 5.153204 10.434081 24 6 0 2.177850 5.258754 9.070985 25 6 0 1.273022 5.869922 8.223212 26 6 0 0.190198 9.631058 2.809689 27 6 0 1.219919 9.176785 1.992227 28 6 0 1.314265 9.633880 0.690923 29 6 0 0.417207 10.536730 0.151822 30 6 0 -0.612059 11.000278 0.959344 31 6 0 -0.703515 10.541394 2.257947 32 1 0 4.029040 12.287960 4.982893 33 1 0 0.047251 12.817216 3.931543 34 1 0 1.001546 7.861365 5.326696 35 1 0 -2.084779 8.971388 4.123433 36 1 0 -2.727146 7.231312 8.980380 37 1 0 -1.121316 6.686800 10.484320 38 1 0 0.469767 5.590339 11.990849 39 1 0 3.104857 4.860924 8.684473 40 1 0 1.490005 5.946572 7.168346 41 1 0 1.939329 8.473085 2.379001 42 1 0 0.526712 10.868996 -0.869545 43 1 0 -1.338843 11.711811 0.596609 44 1 0 -0.907944 10.830797 5.206118 45 1 0 0.197112 9.919354 6.241629 46 1 0 -0.406000 6.452279 3.720482 47 1 0 -2.172316 6.512827 3.626476 48 1 0 -1.194016 7.384731 2.440864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844588 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649282 4.215698 4.782661 0.000000 5 N 5.381022 3.409289 5.618999 3.010767 0.000000 6 N 6.196242 4.676308 5.738312 3.116388 1.348558 7 N 7.487594 4.510280 5.761686 4.812959 2.185662 8 N 2.551202 5.225144 7.394474 2.798492 4.521408 9 N 9.328919 12.571109 13.225180 9.010476 10.429976 10 C 7.360132 5.139227 5.791543 4.236092 2.076466 11 C 6.299327 3.296329 5.629756 4.135094 1.343035 12 C 3.966173 2.905771 5.891892 2.415143 1.441834 13 C 3.993363 2.857066 4.868387 1.404375 2.493453 14 C 2.844227 3.065794 5.789565 2.437040 3.823110 15 C 3.753390 3.991355 5.465170 2.907491 5.033197 16 C 1.731700 4.204736 7.105281 2.957839 4.299813 17 C 1.712212 6.239963 9.476324 4.995078 5.949118 18 C 2.538591 6.273384 8.764435 4.102709 5.464254 19 C 8.172339 11.460733 12.317707 7.981815 9.425126 20 C 3.975781 7.546337 9.493908 4.777146 6.239565 21 C 4.689043 8.628720 10.861265 6.112358 7.259500 22 C 6.060377 9.844520 11.674401 6.989791 8.194669 23 C 6.749591 10.109044 11.264700 6.774060 8.244284 24 C 6.283785 9.208955 9.954450 5.600759 7.364245 25 C 4.971587 7.899456 8.997278 4.467664 6.313423 26 C 5.202644 2.364317 3.615052 2.348555 2.872232 27 C 6.351997 3.614043 2.343183 2.638607 3.661517 28 C 7.502219 4.067178 1.343407 4.019805 4.604372 29 C 7.738229 3.611850 2.346847 4.929152 4.933294 30 C 6.830044 2.344242 3.602206 4.779945 4.374148 31 C 5.527656 1.356269 4.054578 3.668433 3.340601 32 H 8.278072 6.185892 6.180699 4.913240 3.114602 33 H 6.214728 2.660759 5.870600 4.673423 2.126148 34 H 4.146272 4.754666 5.716503 0.972072 3.441637 35 H 2.843361 2.357975 6.089107 3.348225 4.013588 36 H 2.443089 7.129096 10.549788 6.052252 6.849062 37 H 4.411444 8.642878 11.384171 6.627358 7.500465 38 H 6.754416 10.701775 12.725912 8.015782 9.050631 39 H 7.106549 9.648448 9.800291 5.768639 7.685587 40 H 4.913993 7.288292 7.977660 3.592764 5.782905 41 H 6.502487 4.497863 2.584180 2.245943 3.927264 42 H 8.762177 4.498407 2.586498 5.968666 5.893121 43 H 7.264993 2.557231 4.498852 5.744075 5.027246 44 H 3.697160 2.322663 6.407236 3.345404 2.051715 45 H 3.622440 3.890769 6.706721 2.571386 2.056593 46 H 4.225126 4.805214 5.411461 2.564166 5.211196 47 H 3.539557 4.577296 6.402701 3.901769 5.932278 48 H 4.648277 3.725634 4.679558 3.268537 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844691 6.685060 0.000000 9 N 9.800620 12.008847 7.607228 0.000000 10 C 1.318834 1.356036 6.146610 10.855199 0.000000 11 C 2.201665 1.318032 5.759857 11.721651 2.082381 12 C 2.439070 3.586825 3.289178 9.913026 3.466703 13 C 3.202039 4.418095 2.955681 9.964667 4.225428 14 C 4.645021 5.818810 2.463786 10.009260 5.716110 15 C 5.693740 6.888559 3.133561 10.287179 6.728303 16 C 4.967972 6.462350 1.301272 8.865905 6.185764 17 C 6.454831 8.095319 2.300780 7.744556 7.708651 18 C 5.732429 7.613916 1.376304 6.844106 7.037339 19 C 8.875115 11.091648 6.465481 1.159261 9.984244 20 C 6.211035 8.284322 2.455642 5.378069 7.506468 21 C 7.213149 9.245002 3.729028 4.819456 8.466434 22 C 7.956893 10.070575 4.867338 3.501111 9.165540 23 C 7.822242 10.031977 5.070937 2.586498 9.002265 24 C 6.908650 9.155200 4.228778 3.502167 8.105207 25 C 6.045287 8.245325 2.849415 4.821269 7.313463 26 C 3.632386 4.166417 4.412012 11.316106 4.266782 27 C 4.012323 4.538960 5.170777 11.532291 4.476999 28 C 4.977537 4.960440 6.513289 12.857294 5.135866 29 C 5.566564 5.072354 7.180492 13.915871 5.588313 30 C 5.295736 4.731806 6.659310 13.745455 5.415156 31 C 4.379658 4.266374 5.336994 12.507553 4.775118 32 H 2.094259 2.144530 6.876229 10.879762 1.077355 33 H 3.224549 2.146541 6.090063 12.472480 3.140075 34 H 3.485813 5.403758 1.970503 8.147481 4.730773 35 H 5.066327 5.870419 3.315025 10.915242 6.009333 36 H 7.341687 8.952938 3.340348 7.705038 8.574174 37 H 7.603985 9.498286 4.074761 5.620175 8.837400 38 H 8.823240 10.887634 5.825356 3.481972 9.999519 39 H 7.091756 9.350346 4.862272 3.484480 8.222569 40 H 5.509801 7.694860 2.492166 5.633037 6.771738 41 H 3.961284 4.908528 4.923700 10.758060 4.542994 42 H 6.478374 5.758542 8.249021 14.924080 6.355006 43 H 6.050918 5.203937 7.413688 14.634340 6.075017 44 H 3.282401 3.901273 3.764700 10.637459 4.106548 45 H 2.613194 4.194676 2.693782 8.933700 3.810655 46 H 5.622788 7.070269 2.925497 9.532114 6.709256 47 H 6.653956 7.842345 3.442646 10.483795 7.719864 48 H 5.885564 6.796037 4.133426 11.228550 6.765427 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436321 1.547783 0.000000 14 C 4.696378 2.529180 1.560433 0.000000 15 C 5.865366 3.896805 2.549785 1.529047 0.000000 16 C 5.366271 2.891886 2.504234 1.499542 2.477738 17 C 7.055551 4.643958 4.773098 3.903977 4.683671 18 C 6.702916 4.263232 4.239921 3.656831 4.326622 19 C 10.730915 8.838398 8.884828 8.882446 9.191978 20 C 7.543679 5.242797 5.251825 4.913120 5.438537 21 C 8.526960 6.306707 6.508810 6.130937 6.726415 22 C 9.481643 7.379016 7.568505 7.321339 7.830205 23 C 9.563762 7.550172 7.588019 7.508988 7.869137 24 C 8.701068 6.691071 6.546020 6.559001 6.807601 25 C 7.655402 5.490867 5.291800 5.200810 5.507406 26 C 3.285399 2.527529 1.516868 2.516052 3.004686 27 C 4.012963 3.634663 2.525448 3.555498 3.569369 28 C 4.594269 4.770252 3.793312 4.696534 4.573526 29 C 4.610228 5.105790 4.333937 5.072114 5.081785 30 C 3.982735 4.384468 3.832074 4.406080 4.702690 31 C 3.267995 3.082676 2.547075 3.133268 3.707956 32 H 3.122398 4.452602 5.121445 6.637240 7.566274 33 H 1.077265 2.825045 3.696279 4.708095 5.894011 34 H 4.693613 2.632548 1.919702 2.485204 3.015897 35 H 4.637691 2.754617 2.157690 1.089726 2.154199 36 H 7.921200 5.584540 5.822969 4.937065 5.689266 37 H 8.699777 6.482649 6.813174 6.306005 7.011218 38 H 10.306130 8.250299 8.534663 8.253744 8.806869 39 H 9.007015 7.137804 6.876280 7.026589 7.142719 40 H 7.115784 4.987084 4.558907 4.567109 4.734413 41 H 4.517769 3.892139 2.721474 3.781401 3.656761 42 H 5.433604 6.152780 5.413272 6.115519 6.038225 43 H 4.441313 5.042812 4.676275 5.094425 5.453784 44 H 2.642315 1.086435 2.182589 2.664606 4.135037 45 H 3.274047 1.087406 2.157157 2.844981 4.211322 46 H 6.178741 4.173372 2.770777 2.157402 1.088295 47 H 6.753102 4.686827 3.498804 2.163998 1.088418 48 H 5.816560 4.236165 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598630 5.684846 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713986 3.015916 2.496426 3.708662 1.398727 22 C 5.964502 4.393017 3.763986 2.446815 2.417086 23 C 6.305802 5.195764 4.257615 1.427237 2.791573 24 C 5.520897 4.937780 3.753298 2.446975 2.417452 25 C 4.140234 3.760636 2.478907 3.709735 1.398107 26 C 3.835226 6.192161 5.724317 10.263401 6.737372 27 C 4.829023 7.189600 6.533417 10.541570 7.367422 28 C 6.072252 8.468129 7.877778 11.884950 8.743557 29 C 6.522443 8.910947 8.509078 12.905197 9.520548 30 C 5.828072 8.133089 7.910506 12.686974 9.048360 31 C 4.498945 6.780099 6.559993 11.430308 7.715594 32 H 7.054994 8.491491 7.722539 10.091739 8.026198 33 H 5.476282 7.188349 7.020936 11.444624 8.013696 34 H 2.477796 4.222191 3.211611 7.092535 3.809382 35 H 2.117408 4.259054 4.326420 9.774867 5.691086 36 H 3.478919 1.076091 2.207045 6.598469 2.933860 37 H 4.824920 2.719835 2.721745 4.570932 2.155494 38 H 6.851601 5.051569 4.634997 2.666802 3.396735 39 H 6.157435 5.875396 4.619372 2.667673 3.397083 40 H 3.755496 4.031169 2.676361 4.581131 2.144024 41 H 4.849689 7.105759 6.273066 9.809496 6.926047 42 H 7.579713 9.970713 9.581138 13.927791 10.589092 43 H 6.472937 8.681431 8.600558 13.558820 9.809221 44 H 3.045690 4.663147 4.600430 9.538717 5.745203 45 H 2.629416 3.927510 3.453223 7.856574 4.313500 46 H 2.745255 4.784266 4.142022 8.473439 5.015588 47 H 2.699372 4.527249 4.395818 9.380045 5.560165 48 H 3.427709 5.714060 5.375583 10.150987 6.475624 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015902 9.055259 9.003814 7.891238 6.680186 27 C 8.708973 9.622357 9.375599 8.147234 7.054314 28 C 10.085907 11.003938 10.739459 9.492784 8.420479 29 C 10.820839 11.835724 11.699297 10.512296 9.362631 30 C 10.278481 11.387187 11.411157 10.322181 9.090537 31 C 8.922158 10.050146 10.129324 9.089887 7.830310 32 H 8.945909 9.509453 9.230369 8.339612 7.699774 33 H 8.978991 10.029816 10.218235 9.385289 8.257471 34 H 5.153449 6.031260 5.848692 4.709244 3.525529 35 H 6.801673 8.063662 8.378198 7.512119 6.140205 36 H 2.910891 4.235715 5.266984 5.287549 4.292787 37 H 1.080678 2.126283 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862539 3.399314 2.150517 1.080279 2.141602 40 H 3.385980 3.861934 3.384332 2.136881 1.079676 41 H 8.290048 9.091647 8.712546 7.427750 6.432358 42 H 11.895507 12.901764 12.739632 11.533222 10.403170 43 H 10.988156 12.147117 12.256040 11.217135 9.955631 44 H 6.706032 7.876848 8.209134 7.450301 6.202398 45 H 5.305787 6.352951 6.569286 5.800842 4.634884 46 H 6.365122 7.340211 7.212996 6.060418 4.840747 47 H 6.750589 7.895007 8.042812 7.080912 5.780455 48 H 7.781871 8.869199 8.853056 7.736134 6.466566 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385750 1.380328 32 H 5.149627 5.149239 5.730197 6.281034 6.275897 33 H 3.380916 4.288221 4.715991 4.429873 3.545408 34 H 3.182047 3.591197 4.972926 5.854771 5.615181 35 H 2.708617 3.937672 4.875912 4.948123 4.036924 36 H 7.235130 8.258237 9.529975 9.937615 9.111296 37 H 8.323983 9.154073 10.513228 11.133262 10.468553 38 H 10.034902 10.648839 12.031281 12.830904 12.334175 39 H 8.109409 8.183264 9.480727 10.594545 10.544419 40 H 5.853446 6.107326 7.455477 8.452932 8.277096 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896232 4.194360 5.172795 5.233394 4.260441 45 H 3.444035 4.433392 5.669203 6.124977 5.452127 46 H 3.360005 3.612950 4.718063 5.485959 5.324532 47 H 3.996495 4.612451 5.524010 5.913599 5.448414 48 H 2.664219 3.039707 3.796371 4.215549 3.950412 31 32 33 34 35 31 C 0.000000 32 H 5.733490 0.000000 33 H 2.923001 4.152120 0.000000 34 H 4.416674 5.373886 5.236180 0.000000 35 H 2.802294 7.008360 4.401450 3.493623 0.000000 36 H 7.761626 9.337861 8.024360 5.258281 5.199080 37 H 9.094266 9.389614 9.049112 5.699757 6.827042 38 H 10.982665 10.326567 10.833221 7.060544 8.936075 39 H 9.384652 8.349651 9.759195 4.970034 8.039362 40 H 7.073609 7.171897 7.730729 2.701240 5.585704 41 H 3.358152 5.069558 4.986163 3.153179 4.414159 42 H 3.376682 6.966405 5.203450 6.903963 5.945639 43 H 2.129215 6.955976 3.776898 6.532769 4.528225 44 H 2.969387 5.152374 2.546134 3.532452 2.452458 45 H 4.131318 4.677434 3.708983 2.391555 3.254600 46 H 4.352975 7.437636 6.384544 2.558639 3.053945 47 H 4.501067 8.581890 6.690654 3.844828 2.509811 48 H 3.199777 7.601571 5.768428 3.657281 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266500 0.000000 38 H 4.687853 2.450184 0.000000 39 H 6.302266 4.943057 4.290438 0.000000 40 H 4.766380 4.285162 4.942096 2.466784 0.000000 41 H 8.179009 8.846160 10.141866 7.359697 5.433506 42 H 10.992786 12.211348 13.901697 11.576832 9.474486 43 H 9.606762 11.093461 13.060329 11.493245 9.188476 44 H 5.523662 6.713989 8.682917 7.990051 5.784129 45 H 4.824687 5.494368 7.201960 6.325361 4.279412 46 H 5.801822 6.805600 8.361153 6.284882 3.967158 47 H 5.430317 6.940093 8.820108 7.494042 5.126215 48 H 6.718579 8.074007 9.858511 7.989529 5.623287 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653854 6.242866 4.712688 0.000000 45 H 4.477378 7.181870 6.118685 1.767529 0.000000 46 H 3.373988 6.437832 6.188009 4.650858 4.329034 47 H 4.722757 6.817269 6.074883 4.768518 4.904859 48 H 3.317559 5.104881 4.705940 4.427622 4.775497 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390044 0.0703933 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4045635499 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3647183985 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000012 0.000010 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3446. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1366 31. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 3446. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 1366 31. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000053 0.000004313 0.000001498 2 9 0.000002401 0.000003542 0.000001635 3 9 -0.000001776 -0.000001425 -0.000000791 4 8 -0.000000777 -0.000000953 -0.000000463 5 7 0.000003788 -0.000001049 0.000000406 6 7 0.000003465 -0.000002833 -0.000000392 7 7 0.000005967 -0.000002275 0.000000264 8 7 -0.000001232 0.000000931 0.000000076 9 7 -0.000003308 -0.000006264 -0.000002782 10 6 0.000004854 -0.000003598 -0.000000386 11 6 0.000005013 -0.000000700 0.000000716 12 6 0.000002510 0.000000522 0.000000592 13 6 0.000000261 0.000000697 0.000000301 14 6 -0.000000812 0.000002556 0.000000704 15 6 -0.000003011 0.000002792 0.000000420 16 6 -0.000000604 0.000002351 0.000000801 17 6 -0.000000427 0.000002923 0.000000940 18 6 -0.000000986 0.000001182 0.000000053 19 6 -0.000002734 -0.000005143 -0.000002102 20 6 -0.000001441 -0.000000475 -0.000000376 21 6 -0.000000980 -0.000000414 -0.000000292 22 6 -0.000001471 -0.000001894 -0.000000891 23 6 -0.000002439 -0.000003459 -0.000001663 24 6 -0.000002900 -0.000003535 -0.000001774 25 6 -0.000002445 -0.000002030 -0.000001165 26 6 0.000000299 0.000000866 0.000000377 27 6 -0.000000736 -0.000000392 -0.000000287 28 6 -0.000000732 -0.000000187 -0.000000209 29 6 0.000000295 0.000001231 0.000000478 30 6 0.000001363 0.000002504 0.000001068 31 6 0.000001294 0.000002322 0.000001018 32 1 0.000005153 -0.000005165 -0.000000845 33 1 0.000005347 0.000000825 0.000001211 34 1 -0.000001020 -0.000000927 -0.000000487 35 1 -0.000000018 0.000003811 0.000001286 36 1 -0.000000135 0.000003482 0.000001166 37 1 -0.000000185 0.000000785 0.000000238 38 1 -0.000001014 -0.000001881 -0.000000802 39 1 -0.000003649 -0.000004773 -0.000002274 40 1 -0.000002852 -0.000002072 -0.000001199 41 1 -0.000001577 -0.000001515 -0.000000795 42 1 0.000000268 0.000001336 0.000000507 43 1 0.000002193 0.000003634 0.000001631 44 1 0.000003164 0.000001841 0.000001192 45 1 0.000002374 -0.000000001 0.000000406 46 1 -0.000003815 0.000001504 -0.000000166 47 1 -0.000003777 0.000004051 0.000000711 48 1 -0.000003104 0.000002960 0.000000447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006264 RMS 0.000002235 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 0.000000034 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 49 DE= 5.46D-12 DEPred=-4.18D-11 R=-1.31D-01 Trust test=-1.31D-01 RLast= 7.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00204 0.00232 0.00301 0.00342 0.00613 Eigenvalues --- 0.00860 0.01131 0.01369 0.01688 0.01785 Eigenvalues --- 0.01840 0.01886 0.01924 0.02110 0.02122 Eigenvalues --- 0.02183 0.02193 0.02227 0.02239 0.02242 Eigenvalues --- 0.02249 0.02256 0.02268 0.02276 0.02282 Eigenvalues --- 0.02297 0.02310 0.02316 0.02323 0.02540 Eigenvalues --- 0.02650 0.02725 0.02917 0.03865 0.04578 Eigenvalues --- 0.04964 0.05111 0.05372 0.05451 0.05621 Eigenvalues --- 0.05704 0.05884 0.06141 0.06511 0.06901 Eigenvalues --- 0.07462 0.08204 0.08417 0.09622 0.12806 Eigenvalues --- 0.15446 0.15790 0.15819 0.15902 0.15977 Eigenvalues --- 0.15998 0.16000 0.16002 0.16003 0.16007 Eigenvalues --- 0.16049 0.16080 0.16238 0.16850 0.17331 Eigenvalues --- 0.19019 0.19340 0.20407 0.22043 0.22177 Eigenvalues --- 0.22846 0.22948 0.23144 0.23856 0.23928 Eigenvalues --- 0.24360 0.24554 0.24606 0.24987 0.25008 Eigenvalues --- 0.25188 0.25591 0.25799 0.26084 0.26904 Eigenvalues --- 0.29488 0.29896 0.30874 0.31432 0.32391 Eigenvalues --- 0.33322 0.34253 0.34715 0.34947 0.35027 Eigenvalues --- 0.35099 0.35165 0.35326 0.35839 0.35944 Eigenvalues --- 0.35953 0.35991 0.36025 0.36079 0.36166 Eigenvalues --- 0.36380 0.36471 0.36525 0.36788 0.38085 Eigenvalues --- 0.39275 0.40379 0.41507 0.42372 0.42924 Eigenvalues --- 0.43282 0.43945 0.46109 0.46212 0.46735 Eigenvalues --- 0.47223 0.47541 0.47615 0.48102 0.48444 Eigenvalues --- 0.48863 0.49251 0.50205 0.52148 0.52833 Eigenvalues --- 0.53284 0.53712 0.54720 0.55928 0.60214 Eigenvalues --- 0.63880 0.67304 1.28654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-2.74787413D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68923 0.31077 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000909 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 -0.00000 0.00000 3.27244 R2 3.23561 -0.00000 -0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 0.00000 -0.00000 0.00000 0.00000 2.56298 R4 2.53867 -0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 -0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 0.00000 -0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 -0.00000 -0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 0.00000 -0.00000 0.00000 0.00000 2.53797 R9 2.72467 -0.00000 -0.00000 0.00000 0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 -0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 -0.00000 0.00000 2.49072 R13 2.45905 -0.00000 -0.00000 0.00000 -0.00000 2.45905 R14 2.60084 -0.00000 0.00000 -0.00000 0.00000 2.60084 R15 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 -0.00000 0.00000 -0.00000 0.00000 2.92489 R19 2.05307 0.00000 -0.00000 0.00000 0.00000 2.05307 R20 2.05490 -0.00000 -0.00000 0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 -0.00000 0.00000 -0.00000 2.94879 R22 2.86647 0.00000 -0.00000 0.00000 0.00000 2.86647 R23 2.88948 -0.00000 0.00000 -0.00000 0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 -0.00000 0.00000 0.00000 2.05681 R28 2.05699 0.00000 -0.00000 0.00000 0.00000 2.05699 R29 2.58387 0.00000 0.00000 -0.00000 0.00000 2.58387 R30 2.03352 0.00000 -0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 0.00000 -0.00000 0.00000 0.00000 2.69709 R33 2.64321 0.00000 0.00000 -0.00000 0.00000 2.64321 R34 2.64204 0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 0.00000 -0.00000 0.00000 -0.00000 2.60992 R36 2.04219 -0.00000 -0.00000 0.00000 -0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 0.00000 -0.00000 0.00000 0.00000 2.04123 R39 2.64060 0.00000 -0.00000 0.00000 0.00000 2.64060 R40 2.61231 0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 0.00000 -0.00000 0.00000 0.00000 2.04143 R42 2.04029 -0.00000 -0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 -0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 -0.00000 -0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 -0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 -0.00000 -0.00000 0.00000 -0.00000 2.04062 A1 1.56190 -0.00000 -0.00000 0.00000 -0.00000 1.56190 A2 1.85596 -0.00000 -0.00000 -0.00000 -0.00000 1.85595 A3 1.91577 -0.00000 -0.00000 0.00000 0.00000 1.91577 A4 2.12652 -0.00000 -0.00000 0.00000 -0.00000 2.12652 A5 2.23828 0.00000 0.00000 -0.00000 -0.00000 2.23828 A6 1.78433 0.00000 0.00000 -0.00000 -0.00000 1.78433 A7 1.78512 -0.00000 -0.00000 0.00000 0.00000 1.78512 A8 1.95843 -0.00000 0.00000 -0.00000 0.00000 1.95843 A9 2.01205 0.00000 -0.00000 0.00000 0.00000 2.01205 A10 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A11 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A12 1.92748 -0.00000 0.00000 -0.00000 -0.00000 1.92748 A13 2.13866 0.00000 0.00000 -0.00000 0.00000 2.13866 A14 2.21698 0.00000 -0.00000 0.00000 0.00000 2.21698 A15 1.97194 -0.00000 -0.00000 0.00000 -0.00000 1.97194 A16 1.87898 0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.88470 0.00000 0.00000 0.00000 0.00000 1.88470 A18 1.93174 0.00000 0.00000 -0.00000 -0.00000 1.93174 A19 1.89592 0.00000 0.00000 -0.00000 0.00000 1.89592 A20 1.89888 -0.00000 0.00000 0.00000 0.00000 1.89888 A21 1.91452 -0.00000 0.00000 -0.00000 0.00000 1.91452 A22 1.92787 -0.00000 -0.00000 -0.00000 -0.00000 1.92787 A23 1.86674 0.00000 -0.00000 0.00000 0.00000 1.86674 A24 1.90099 0.00000 0.00000 -0.00000 0.00000 1.90099 A25 1.93940 -0.00000 -0.00000 -0.00000 -0.00000 1.93940 A26 1.91438 -0.00000 -0.00000 0.00000 -0.00000 1.91438 A27 1.94144 -0.00000 -0.00000 -0.00000 -0.00000 1.94144 A28 1.91691 0.00000 0.00000 0.00000 0.00000 1.91691 A29 1.87947 0.00000 0.00000 -0.00000 -0.00000 1.87947 A30 1.91619 -0.00000 -0.00000 0.00000 -0.00000 1.91619 A31 1.91199 0.00000 -0.00000 -0.00000 -0.00000 1.91199 A32 1.89700 -0.00000 -0.00000 -0.00000 -0.00000 1.89700 A33 1.91786 0.00000 -0.00000 0.00000 -0.00000 1.91786 A34 1.92685 -0.00000 0.00000 0.00000 0.00000 1.92685 A35 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A36 1.89886 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-6.333866D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901837 8.101480 6.704204 2 9 0 -1.704627 11.027361 3.033240 3 9 0 2.317926 9.179441 -0.077770 4 8 0 1.178728 8.316910 4.486452 5 7 0 1.080394 11.284862 4.982750 6 7 0 2.362981 11.070288 5.339873 7 7 0 2.165372 13.019810 4.214704 8 7 0 -0.479053 7.325825 6.511561 9 7 0 3.573588 4.012760 12.031491 10 6 0 2.969497 12.137814 4.858365 11 6 0 0.983827 12.443672 4.310756 12 6 0 0.046621 10.313050 5.239231 13 6 0 0.063798 9.133623 4.237089 14 6 0 -1.256564 8.316972 4.394169 15 6 0 -1.258384 7.086941 3.485870 16 6 0 -1.425892 7.893480 5.822668 17 6 0 -2.170080 7.374664 8.070931 18 6 0 -0.876431 7.028214 7.795200 19 6 0 2.818876 4.523979 11.315286 20 6 0 0.069650 6.386335 8.713029 21 6 0 -0.205991 6.278585 10.080087 22 6 0 0.689041 5.667141 10.935960 23 6 0 1.889060 5.153210 10.434084 24 6 0 2.177858 5.258772 9.070990 25 6 0 1.273028 5.869936 8.223216 26 6 0 0.190197 9.631058 2.809689 27 6 0 1.219916 9.176783 1.992224 28 6 0 1.314261 9.633879 0.690921 29 6 0 0.417205 10.536732 0.151822 30 6 0 -0.612059 11.000282 0.959346 31 6 0 -0.703514 10.541397 2.257949 32 1 0 4.029048 12.287949 4.982884 33 1 0 0.047255 12.817217 3.931551 34 1 0 1.001546 7.861363 5.326694 35 1 0 -2.084780 8.971392 4.123435 36 1 0 -2.727151 7.231300 8.980376 37 1 0 -1.121329 6.686777 10.484316 38 1 0 0.469755 5.590322 11.990846 39 1 0 3.104871 4.860952 8.684481 40 1 0 1.490017 5.946595 7.168352 41 1 0 1.939325 8.473081 2.378997 42 1 0 0.526709 10.868998 -0.869544 43 1 0 -1.338842 11.711817 0.596613 44 1 0 -0.907939 10.830796 5.206121 45 1 0 0.197117 9.919351 6.241629 46 1 0 -0.406006 6.452280 3.720478 47 1 0 -2.172322 6.512831 3.626476 48 1 0 -1.194023 7.384735 2.440862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844592 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649284 4.215698 4.782661 0.000000 5 N 5.381030 3.409287 5.618998 3.010767 0.000000 6 N 6.196251 4.676306 5.738308 3.116387 1.348558 7 N 7.487602 4.510278 5.761688 4.812960 2.185662 8 N 2.551202 5.225142 7.394475 2.798491 4.521405 9 N 9.328920 12.571106 13.225183 9.010476 10.429968 10 C 7.360141 5.139224 5.791541 4.236092 2.076466 11 C 6.299334 3.296328 5.629759 4.135096 1.343035 12 C 3.966181 2.905771 5.891892 2.415143 1.441834 13 C 3.993366 2.857066 4.868387 1.404375 2.493453 14 C 2.844227 3.065795 5.789565 2.437040 3.823110 15 C 3.753385 3.991355 5.465169 2.907491 5.033197 16 C 1.731700 4.204736 7.105282 2.957839 4.299814 17 C 1.712212 6.239965 9.476325 4.995080 5.949124 18 C 2.538591 6.273384 8.764436 4.102710 5.464255 19 C 8.172340 11.460730 12.317710 7.981816 9.425119 20 C 3.975781 7.546336 9.493910 4.777146 6.239563 21 C 4.689042 8.628722 10.861270 6.112362 7.259507 22 C 6.060377 9.844521 11.674406 6.989794 8.194672 23 C 6.749592 10.109042 11.264703 6.774061 8.244279 24 C 6.283786 9.208949 9.954450 5.600756 7.364231 25 C 4.971588 7.899450 8.997277 4.467659 6.313410 26 C 5.202647 2.364317 3.615052 2.348555 2.872232 27 C 6.351998 3.614043 2.343183 2.638607 3.661517 28 C 7.502220 4.067178 1.343407 4.019805 4.604371 29 C 7.738230 3.611850 2.346847 4.929152 4.933293 30 C 6.830046 2.344243 3.602206 4.779945 4.374147 31 C 5.527659 1.356269 4.054578 3.668434 3.340600 32 H 8.278081 6.185889 6.180694 4.913239 3.114602 33 H 6.214735 2.660759 5.870605 4.673426 2.126148 34 H 4.146274 4.754666 5.716504 0.972072 3.441636 35 H 2.843361 2.357976 6.089107 3.348225 4.013588 36 H 2.443089 7.129099 10.549789 6.052255 6.849070 37 H 4.411444 8.642884 11.384178 6.627365 7.500480 38 H 6.754416 10.701778 12.725918 8.015788 9.050640 39 H 7.106550 9.648440 9.800289 5.768632 7.685566 40 H 4.913994 7.288284 7.977656 3.592754 5.782883 41 H 6.502488 4.497863 2.584180 2.245943 3.927264 42 H 8.762178 4.498407 2.586498 5.968667 5.893120 43 H 7.264995 2.557231 4.498852 5.744075 5.027244 44 H 3.697168 2.322663 6.407236 3.345404 2.051715 45 H 3.622450 3.890769 6.706720 2.571385 2.056593 46 H 4.225122 4.805214 5.411460 2.564165 5.211196 47 H 3.539549 4.577297 6.402700 3.901768 5.932277 48 H 4.648272 3.725634 4.679558 3.268537 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844689 6.685058 0.000000 9 N 9.800613 12.008838 7.607229 0.000000 10 C 1.318834 1.356036 6.146608 10.855191 0.000000 11 C 2.201665 1.318032 5.759854 11.721642 2.082381 12 C 2.439070 3.586825 3.289175 9.913019 3.466703 13 C 3.202038 4.418095 2.955680 9.964666 4.225427 14 C 4.645020 5.818810 2.463786 10.009261 5.716110 15 C 5.693739 6.888559 3.133565 10.287185 6.728302 16 C 4.967973 6.462351 1.301272 8.865905 6.185765 17 C 6.454839 8.095326 2.300780 7.744556 7.708659 18 C 5.732432 7.613918 1.376304 6.844106 7.037341 19 C 8.875109 11.091640 6.465482 1.159261 9.984237 20 C 6.211035 8.284321 2.455643 5.378069 7.506468 21 C 7.213159 9.245009 3.729029 4.819456 8.466444 22 C 7.956900 10.070580 4.867339 3.501111 9.165547 23 C 7.822237 10.031970 5.070937 2.586498 9.002260 24 C 6.908634 9.155184 4.228778 3.502167 8.105191 25 C 6.045273 8.245310 2.849415 4.821269 7.313448 26 C 3.632383 4.166417 4.412012 11.316106 4.266780 27 C 4.012320 4.538961 5.170778 11.532293 4.476997 28 C 4.977533 4.960441 6.513289 12.857296 5.135863 29 C 5.566560 5.072354 7.180493 13.915872 5.588309 30 C 5.295732 4.731805 6.659310 13.745454 5.415152 31 C 4.379655 4.266373 5.336994 12.507551 4.775115 32 H 2.094259 2.144530 6.876227 10.879755 1.077355 33 H 3.224549 2.146541 6.090060 12.472471 3.140075 34 H 3.485811 5.403758 1.970503 8.147481 4.730772 35 H 5.066326 5.870419 3.315025 10.915242 6.009332 36 H 7.341698 8.952946 3.340348 7.705038 8.574185 37 H 7.604004 9.498302 4.074762 5.620175 8.837420 38 H 8.823252 10.887644 5.825357 3.481972 9.999533 39 H 7.091731 9.350322 4.862272 3.484480 8.222542 40 H 5.509775 7.694836 2.492165 5.633037 6.771712 41 H 3.961281 4.908530 4.923701 10.758063 4.542993 42 H 6.478370 5.758541 8.249021 14.924081 6.355002 43 H 6.050914 5.203935 7.413687 14.634339 6.075013 44 H 3.282402 3.901273 3.764696 10.637452 4.106548 45 H 2.613195 4.194676 2.693779 8.933693 3.810655 46 H 5.622786 7.070269 2.925502 9.532123 6.709255 47 H 6.653955 7.842345 3.442649 10.483802 7.719863 48 H 5.885562 6.796037 4.133429 11.228557 6.765425 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436322 1.547783 0.000000 14 C 4.696378 2.529180 1.560433 0.000000 15 C 5.865366 3.896805 2.549785 1.529047 0.000000 16 C 5.366272 2.891887 2.504235 1.499542 2.477738 17 C 7.055557 4.643964 4.773101 3.903977 4.683669 18 C 6.702917 4.263233 4.239921 3.656831 4.326623 19 C 10.730908 8.838393 8.884826 8.882447 9.191984 20 C 7.543677 5.242795 5.251825 4.913121 5.438540 21 C 8.526966 6.306712 6.508814 6.130938 6.726416 22 C 9.481645 7.379017 7.568507 7.321340 7.830207 23 C 9.563756 7.550168 7.588018 7.508989 7.869142 24 C 8.701054 6.691060 6.546016 6.559002 6.807608 25 C 7.655389 5.490856 5.291795 5.200810 5.507413 26 C 3.285400 2.527529 1.516868 2.516052 3.004686 27 C 4.012966 3.634663 2.525448 3.555498 3.569368 28 C 4.594272 4.770252 3.793312 4.696534 4.573526 29 C 4.610229 5.105790 4.333937 5.072114 5.081784 30 C 3.982735 4.384468 3.832074 4.406080 4.702690 31 C 3.267995 3.082676 2.547075 3.133268 3.707956 32 H 3.122398 4.452602 5.121444 6.637239 7.566272 33 H 1.077265 2.825045 3.696281 4.708096 5.894013 34 H 4.693613 2.632547 1.919702 2.485205 3.015899 35 H 4.637690 2.754617 2.157689 1.089726 2.154199 36 H 7.921207 5.584546 5.822972 4.937064 5.689263 37 H 8.699791 6.482660 6.813181 6.306006 7.011217 38 H 10.306137 8.250304 8.534667 8.253745 8.806870 39 H 9.006993 7.137787 6.876273 7.026590 7.142729 40 H 7.115763 4.987066 4.558898 4.567109 4.734424 41 H 4.517772 3.892139 2.721474 3.781401 3.656760 42 H 5.433606 6.152780 5.413272 6.115519 6.038224 43 H 4.441313 5.042812 4.676275 5.094425 5.453784 44 H 2.642314 1.086435 2.182589 2.664605 4.135037 45 H 3.274047 1.087406 2.157157 2.844981 4.211323 46 H 6.178742 4.173371 2.770777 2.157402 1.088295 47 H 6.753103 4.686827 3.498804 2.163998 1.088418 48 H 5.816561 4.236165 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598630 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713986 3.015915 2.496426 3.708662 1.398727 22 C 5.964502 4.393017 3.763986 2.446815 2.417087 23 C 6.305803 5.195764 4.257615 1.427237 2.791573 24 C 5.520897 4.937781 3.753298 2.446975 2.417452 25 C 4.140234 3.760637 2.478907 3.709736 1.398107 26 C 3.835226 6.192163 5.724318 10.263400 6.737372 27 C 4.829023 7.189602 6.533418 10.541571 7.367423 28 C 6.072252 8.468130 7.877779 11.884951 8.743558 29 C 6.522444 8.910948 8.509079 12.905198 9.520549 30 C 5.828073 8.133091 7.910506 12.686973 9.048360 31 C 4.498946 6.780101 6.559993 11.430307 7.715594 32 H 7.054996 8.491500 7.722542 10.091732 8.026198 33 H 5.476282 7.188353 7.020936 11.444615 8.013693 34 H 2.477796 4.222193 3.211612 7.092535 3.809383 35 H 2.117408 4.259054 4.326420 9.774868 5.691086 36 H 3.478919 1.076091 2.207046 6.598470 2.933860 37 H 4.824920 2.719833 2.721745 4.570932 2.155494 38 H 6.851602 5.051569 4.634997 2.666802 3.396735 39 H 6.157436 5.875397 4.619373 2.667673 3.397083 40 H 3.755496 4.031170 2.676362 4.581131 2.144024 41 H 4.849689 7.105760 6.273067 9.809499 6.926049 42 H 7.579714 9.970714 9.581139 13.927792 10.589093 43 H 6.472937 8.681433 8.600559 13.558819 9.809221 44 H 3.045691 4.663152 4.600430 9.538710 5.745200 45 H 2.629418 3.927517 3.453224 7.856567 4.313498 46 H 2.745256 4.784265 4.142024 8.473447 5.015592 47 H 2.699372 4.527244 4.395818 9.380052 5.560168 48 H 3.427709 5.714058 5.375584 10.150994 6.475627 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404398 1.382375 0.000000 26 C 8.015905 9.055262 9.003814 7.891234 6.680183 27 C 8.708977 9.622360 9.375600 8.147232 7.054312 28 C 10.085911 11.003942 10.739460 9.492783 8.420477 29 C 10.820843 11.835727 11.699298 10.512294 9.362629 30 C 10.278484 11.387189 11.411157 10.322177 9.090534 31 C 8.922161 10.050148 10.129323 9.089883 7.830305 32 H 8.945920 9.509461 9.230365 8.339595 7.699759 33 H 8.978995 10.029817 10.218228 9.385276 8.257458 34 H 5.153453 6.031263 5.848693 4.709240 3.525524 35 H 6.801674 8.063663 8.378198 7.512119 6.140204 36 H 2.910890 4.235713 5.266984 5.287550 4.292789 37 H 1.080678 2.126283 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862539 3.399314 2.150517 1.080279 2.141602 40 H 3.385980 3.861934 3.384332 2.136881 1.079676 41 H 8.290053 9.091651 8.712548 7.427749 6.432356 42 H 11.895511 12.901768 12.739633 11.533220 10.403168 43 H 10.988159 12.147119 12.256039 11.217131 9.955627 44 H 6.706035 7.876848 8.209128 7.450290 6.202388 45 H 5.305792 6.352953 6.569280 5.800829 4.634871 46 H 6.365124 7.340215 7.213003 6.060429 4.840757 47 H 6.750587 7.895008 8.042818 7.080923 5.780465 48 H 7.781872 8.869202 8.853061 7.736142 6.466574 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385750 1.380329 32 H 5.149624 5.149235 5.730193 6.281029 6.275892 33 H 3.380920 4.288226 4.715997 4.429878 3.545412 34 H 3.182047 3.591198 4.972926 5.854772 5.615181 35 H 2.708617 3.937672 4.875912 4.948123 4.036924 36 H 7.235132 8.258238 9.529977 9.937616 9.111298 37 H 8.323989 9.154080 10.513234 11.133268 10.468559 38 H 10.034907 10.648844 12.031286 12.830909 12.334179 39 H 8.109403 8.183260 9.480723 10.594540 10.544413 40 H 5.853438 6.107320 7.455472 8.452926 8.277090 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371301 2.159251 1.079847 44 H 2.896232 4.194360 5.172795 5.233394 4.260442 45 H 3.444035 4.433392 5.669203 6.124977 5.452127 46 H 3.360004 3.612949 4.718062 5.485958 5.324531 47 H 3.996495 4.612450 5.524010 5.913598 5.448414 48 H 2.664219 3.039706 3.796371 4.215548 3.950411 31 32 33 34 35 31 C 0.000000 32 H 5.733486 0.000000 33 H 2.923005 4.152120 0.000000 34 H 4.416674 5.373885 5.236181 0.000000 35 H 2.802294 7.008359 4.401450 3.493623 0.000000 36 H 7.761628 9.337872 8.024365 5.258284 5.199080 37 H 9.094272 9.389636 9.049122 5.699764 6.827042 38 H 10.982668 10.326583 10.833225 7.060549 8.936076 39 H 9.384645 8.349623 9.759175 4.970027 8.039361 40 H 7.073602 7.171870 7.730710 2.701230 5.585703 41 H 3.358152 5.069555 4.986167 3.153180 4.414158 42 H 3.376682 6.966400 5.203455 6.903964 5.945639 43 H 2.129215 6.955971 3.776901 6.532769 4.528225 44 H 2.969387 5.152375 2.546133 3.532450 2.452458 45 H 4.131318 4.677434 3.708983 2.391553 3.254601 46 H 4.352974 7.437635 6.384546 2.558641 3.053945 47 H 4.501067 8.581889 6.690656 3.844829 2.509811 48 H 3.199777 7.601569 5.768430 3.657283 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266496 0.000000 38 H 4.687852 2.450183 0.000000 39 H 6.302268 4.943056 4.290438 0.000000 40 H 4.766382 4.285162 4.942096 2.466784 0.000000 41 H 8.179010 8.846167 10.141872 7.359694 5.433500 42 H 10.992788 12.211353 13.901702 11.576828 9.474481 43 H 9.606763 11.093466 13.060332 11.493238 9.188469 44 H 5.523668 6.713998 8.682921 7.990035 5.784113 45 H 4.824696 5.494381 7.201966 6.325342 4.279391 46 H 5.801820 6.805599 8.361155 6.284895 3.967172 47 H 5.430311 6.940087 8.820107 7.494056 5.126230 48 H 6.718576 8.074006 9.858512 7.989539 5.623297 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653854 6.242866 4.712689 0.000000 45 H 4.477378 7.181870 6.118685 1.767529 0.000000 46 H 3.373986 6.437831 6.188008 4.650858 4.329035 47 H 4.722756 6.817269 6.074884 4.768518 4.904859 48 H 3.317558 5.104880 4.705939 4.427622 4.775497 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390044 0.0703934 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4045266320 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3646814819 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000000 -0.000004 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 101. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1366 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 57. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2375 624. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000013 0.000004333 0.000001457 2 9 0.000002400 0.000003528 0.000001629 3 9 -0.000001754 -0.000001431 -0.000000806 4 8 -0.000000764 -0.000000966 -0.000000477 5 7 0.000003710 -0.000000902 0.000000313 6 7 0.000003585 -0.000002863 -0.000000330 7 7 0.000005785 -0.000002279 0.000000224 8 7 -0.000001213 0.000000874 0.000000132 9 7 -0.000003212 -0.000006340 -0.000002692 10 6 0.000004912 -0.000003657 -0.000000336 11 6 0.000005025 -0.000000664 0.000000687 12 6 0.000002444 0.000000471 0.000000599 13 6 0.000000280 0.000000717 0.000000287 14 6 -0.000000822 0.000002548 0.000000710 15 6 -0.000003020 0.000002776 0.000000407 16 6 -0.000000732 0.000002439 0.000000688 17 6 -0.000000335 0.000002910 0.000000926 18 6 -0.000000968 0.000001136 0.000000214 19 6 -0.000002988 -0.000004961 -0.000002345 20 6 -0.000001487 -0.000000439 -0.000000436 21 6 -0.000000944 -0.000000404 -0.000000323 22 6 -0.000001359 -0.000001929 -0.000000901 23 6 -0.000002377 -0.000003507 -0.000001594 24 6 -0.000002918 -0.000003568 -0.000001680 25 6 -0.000002458 -0.000002051 -0.000001107 26 6 0.000000291 0.000000879 0.000000345 27 6 -0.000000777 -0.000000377 -0.000000244 28 6 -0.000000737 -0.000000188 -0.000000188 29 6 0.000000288 0.000001233 0.000000469 30 6 0.000001340 0.000002501 0.000001107 31 6 0.000001350 0.000002290 0.000001029 32 1 0.000005167 -0.000005160 -0.000000842 33 1 0.000005426 0.000000797 0.000001242 34 1 -0.000001008 -0.000000921 -0.000000498 35 1 -0.000000012 0.000003799 0.000001298 36 1 -0.000000140 0.000003481 0.000001169 37 1 -0.000000181 0.000000809 0.000000246 38 1 -0.000001013 -0.000001852 -0.000000827 39 1 -0.000003684 -0.000004783 -0.000002281 40 1 -0.000002855 -0.000002092 -0.000001221 41 1 -0.000001573 -0.000001512 -0.000000793 42 1 0.000000271 0.000001338 0.000000501 43 1 0.000002189 0.000003634 0.000001626 44 1 0.000003190 0.000001843 0.000001197 45 1 0.000002374 -0.000000002 0.000000418 46 1 -0.000003814 0.000001503 -0.000000167 47 1 -0.000003771 0.000004056 0.000000710 48 1 -0.000003101 0.000002954 0.000000459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006340 RMS 0.000002235 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 0.000000015 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 50 DE= 1.55D-11 DEPred=-6.33D-12 R=-2.44D+00 Trust test=-2.44D+00 RLast= 2.45D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00216 0.00259 0.00288 0.00345 0.00613 Eigenvalues --- 0.00862 0.01132 0.01372 0.01688 0.01785 Eigenvalues --- 0.01838 0.01883 0.01925 0.02110 0.02122 Eigenvalues --- 0.02183 0.02193 0.02227 0.02237 0.02242 Eigenvalues --- 0.02248 0.02256 0.02269 0.02275 0.02282 Eigenvalues --- 0.02298 0.02311 0.02317 0.02324 0.02538 Eigenvalues --- 0.02646 0.02723 0.02921 0.03857 0.04569 Eigenvalues --- 0.04966 0.05089 0.05373 0.05446 0.05624 Eigenvalues --- 0.05704 0.05894 0.06106 0.06511 0.06843 Eigenvalues --- 0.07457 0.08024 0.08325 0.09624 0.12802 Eigenvalues --- 0.15457 0.15784 0.15805 0.15902 0.15978 Eigenvalues --- 0.15998 0.16000 0.16002 0.16003 0.16007 Eigenvalues --- 0.16047 0.16073 0.16256 0.16817 0.17340 Eigenvalues --- 0.19034 0.19335 0.20563 0.22047 0.22186 Eigenvalues --- 0.22834 0.22961 0.23140 0.23871 0.23930 Eigenvalues --- 0.24428 0.24583 0.24610 0.24988 0.25003 Eigenvalues --- 0.25197 0.25597 0.25783 0.26047 0.26930 Eigenvalues --- 0.29469 0.29875 0.30848 0.31407 0.32395 Eigenvalues --- 0.33374 0.34296 0.34689 0.34947 0.35031 Eigenvalues --- 0.35097 0.35160 0.35317 0.35839 0.35947 Eigenvalues --- 0.35955 0.35991 0.36024 0.36079 0.36171 Eigenvalues --- 0.36378 0.36475 0.36541 0.36814 0.38055 Eigenvalues --- 0.39290 0.40449 0.41466 0.42373 0.42923 Eigenvalues --- 0.43269 0.43912 0.46112 0.46262 0.46711 Eigenvalues --- 0.47212 0.47564 0.47634 0.48092 0.48418 Eigenvalues --- 0.48854 0.49272 0.50134 0.52225 0.52823 Eigenvalues --- 0.53298 0.53721 0.54690 0.55928 0.60228 Eigenvalues --- 0.63784 0.67326 1.28602 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-2.14199570D-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= 2.15614970D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000829 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 -0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 -0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 -0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 -0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 -0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 -0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 -0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 -0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 0.00000 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1.85595 0.00000 0.00000 0.00000 0.00000 1.85596 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12652 -0.00000 0.00000 -0.00000 -0.00000 2.12652 A5 2.23828 -0.00000 0.00000 -0.00000 -0.00000 2.23828 A6 1.78433 0.00000 0.00000 0.00000 0.00000 1.78433 A7 1.78512 0.00000 0.00000 0.00000 0.00000 1.78512 A8 1.95843 0.00000 0.00000 -0.00000 -0.00000 1.95843 A9 2.01205 -0.00000 0.00000 -0.00000 -0.00000 2.01205 A10 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A11 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A12 1.92748 0.00000 0.00000 0.00000 0.00000 1.92748 A13 2.13866 0.00000 0.00000 -0.00000 -0.00000 2.13866 A14 2.21698 -0.00000 0.00000 0.00000 0.00000 2.21698 A15 1.97194 0.00000 0.00000 0.00000 0.00000 1.97194 A16 1.87898 -0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.88470 -0.00000 0.00000 -0.00000 -0.00000 1.88470 A18 1.93174 -0.00000 0.00000 -0.00000 -0.00000 1.93174 A19 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A20 1.89888 0.00000 0.00000 -0.00000 -0.00000 1.89888 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0.00000 -3.14136 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12212 0.00000 0.00000 0.00000 0.00000 3.12212 D122 0.00185 -0.00000 0.00000 -0.00000 -0.00000 0.00185 D123 -0.01631 0.00000 0.00000 0.00000 0.00000 -0.01631 D124 -3.13658 -0.00000 0.00000 -0.00000 -0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-7.839053D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901834 8.101487 6.704207 2 9 0 -1.704631 11.027357 3.033236 3 9 0 2.317931 9.179443 -0.077766 4 8 0 1.178730 8.316914 4.486454 5 7 0 1.080389 11.284866 4.982751 6 7 0 2.362975 11.070295 5.339879 7 7 0 2.165367 13.019814 4.214704 8 7 0 -0.479053 7.325824 6.511560 9 7 0 3.573585 4.012749 12.031487 10 6 0 2.969491 12.137821 4.858370 11 6 0 0.983823 12.443674 4.310753 12 6 0 0.046617 10.313052 5.239230 13 6 0 0.063798 9.133624 4.237089 14 6 0 -1.256563 8.316970 4.394168 15 6 0 -1.258379 7.086939 3.485871 16 6 0 -1.425891 7.893481 5.822668 17 6 0 -2.170076 7.374671 8.070933 18 6 0 -0.876429 7.028216 7.795201 19 6 0 2.818873 4.523970 11.315282 20 6 0 0.069651 6.386335 8.713029 21 6 0 -0.205984 6.278596 10.080089 22 6 0 0.689047 5.667149 10.935961 23 6 0 1.889059 5.153205 10.434082 24 6 0 2.177851 5.258756 9.070986 25 6 0 1.273022 5.869923 8.223213 26 6 0 0.190197 9.631058 2.809689 27 6 0 1.219919 9.176785 1.992226 28 6 0 1.314264 9.633880 0.690923 29 6 0 0.417207 10.536730 0.151822 30 6 0 -0.612060 11.000278 0.959344 31 6 0 -0.703515 10.541395 2.257947 32 1 0 4.029041 12.287959 4.982893 33 1 0 0.047252 12.817216 3.931543 34 1 0 1.001547 7.861366 5.326696 35 1 0 -2.084779 8.971389 4.123433 36 1 0 -2.727146 7.231310 8.980379 37 1 0 -1.121317 6.686798 10.484320 38 1 0 0.469766 5.590337 11.990849 39 1 0 3.104858 4.860926 8.684474 40 1 0 1.490006 5.946574 7.168347 41 1 0 1.939329 8.473085 2.379001 42 1 0 0.526711 10.868996 -0.869545 43 1 0 -1.338843 11.711811 0.596610 44 1 0 -0.907943 10.830797 5.206118 45 1 0 0.197112 9.919354 6.241629 46 1 0 -0.406000 6.452279 3.720481 47 1 0 -2.172316 6.512828 3.626476 48 1 0 -1.194017 7.384732 2.440864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844588 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649283 4.215698 4.782661 0.000000 5 N 5.381023 3.409289 5.618999 3.010767 0.000000 6 N 6.196243 4.676309 5.738312 3.116388 1.348558 7 N 7.487595 4.510281 5.761686 4.812958 2.185662 8 N 2.551202 5.225143 7.394474 2.798492 4.521408 9 N 9.328919 12.571109 13.225181 9.010476 10.429976 10 C 7.360133 5.139227 5.791543 4.236092 2.076466 11 C 6.299328 3.296329 5.629756 4.135094 1.343035 12 C 3.966175 2.905771 5.891892 2.415143 1.441834 13 C 3.993363 2.857066 4.868387 1.404375 2.493453 14 C 2.844227 3.065794 5.789565 2.437040 3.823111 15 C 3.753389 3.991355 5.465170 2.907491 5.033197 16 C 1.731700 4.204736 7.105281 2.957839 4.299813 17 C 1.712212 6.239963 9.476324 4.995079 5.949119 18 C 2.538591 6.273384 8.764435 4.102709 5.464254 19 C 8.172339 11.460733 12.317708 7.981816 9.425125 20 C 3.975781 7.546337 9.493908 4.777146 6.239565 21 C 4.689042 8.628720 10.861266 6.112358 7.259501 22 C 6.060377 9.844520 11.674402 6.989791 8.194669 23 C 6.749591 10.109044 11.264701 6.774061 8.244284 24 C 6.283785 9.208954 9.954450 5.600760 7.364244 25 C 4.971587 7.899455 8.997278 4.467664 6.313422 26 C 5.202645 2.364317 3.615052 2.348555 2.872232 27 C 6.351997 3.614043 2.343183 2.638607 3.661517 28 C 7.502219 4.067178 1.343407 4.019805 4.604372 29 C 7.738229 3.611850 2.346847 4.929152 4.933294 30 C 6.830044 2.344242 3.602206 4.779945 4.374148 31 C 5.527656 1.356269 4.054578 3.668433 3.340602 32 H 8.278073 6.185893 6.180699 4.913240 3.114602 33 H 6.214730 2.660759 5.870599 4.673423 2.126148 34 H 4.146272 4.754666 5.716503 0.972072 3.441637 35 H 2.843361 2.357975 6.089107 3.348225 4.013588 36 H 2.443089 7.129097 10.549788 6.052253 6.849064 37 H 4.411444 8.642878 11.384172 6.627358 7.500466 38 H 6.754416 10.701775 12.725913 8.015783 9.050632 39 H 7.106549 9.648448 9.800291 5.768639 7.685586 40 H 4.913993 7.288291 7.977660 3.592764 5.782903 41 H 6.502487 4.497863 2.584180 2.245943 3.927264 42 H 8.762177 4.498407 2.586498 5.968666 5.893121 43 H 7.264993 2.557231 4.498852 5.744074 5.027246 44 H 3.697162 2.322662 6.407235 3.345404 2.051715 45 H 3.622441 3.890769 6.706721 2.571386 2.056593 46 H 4.225126 4.805214 5.411461 2.564166 5.211196 47 H 3.539556 4.577296 6.402701 3.901769 5.932278 48 H 4.648276 3.725634 4.679558 3.268537 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844690 6.685060 0.000000 9 N 9.800620 12.008847 7.607228 0.000000 10 C 1.318834 1.356036 6.146610 10.855198 0.000000 11 C 2.201665 1.318032 5.759856 11.721650 2.082381 12 C 2.439070 3.586825 3.289177 9.913026 3.466703 13 C 3.202039 4.418095 2.955681 9.964668 4.225428 14 C 4.645021 5.818810 2.463786 10.009260 5.716110 15 C 5.693740 6.888559 3.133562 10.287180 6.728303 16 C 4.967972 6.462350 1.301272 8.865905 6.185764 17 C 6.454832 8.095320 2.300780 7.744556 7.708652 18 C 5.732429 7.613916 1.376304 6.844106 7.037339 19 C 8.875114 11.091647 6.465481 1.159261 9.984244 20 C 6.211035 8.284322 2.455642 5.378069 7.506468 21 C 7.213150 9.245003 3.729028 4.819456 8.466435 22 C 7.956894 10.070576 4.867338 3.501111 9.165541 23 C 7.822241 10.031976 5.070937 2.586498 9.002264 24 C 6.908648 9.155198 4.228779 3.502167 8.105206 25 C 6.045286 8.245323 2.849415 4.821269 7.313461 26 C 3.632386 4.166417 4.412012 11.316106 4.266782 27 C 4.012323 4.538959 5.170777 11.532292 4.476999 28 C 4.977537 4.960440 6.513289 12.857295 5.135866 29 C 5.566565 5.072355 7.180492 13.915872 5.588313 30 C 5.295736 4.731806 6.659310 13.745455 5.415156 31 C 4.379658 4.266374 5.336994 12.507553 4.775118 32 H 2.094259 2.144530 6.876228 10.879762 1.077355 33 H 3.224549 2.146541 6.090063 12.472480 3.140075 34 H 3.485812 5.403757 1.970503 8.147481 4.730772 35 H 5.066327 5.870419 3.315025 10.915242 6.009333 36 H 7.341689 8.952939 3.340348 7.705037 8.574176 37 H 7.603986 9.498287 4.074761 5.620175 8.837402 38 H 8.823241 10.887635 5.825356 3.481972 9.999521 39 H 7.091754 9.350345 4.862273 3.484480 8.222566 40 H 5.509799 7.694858 2.492166 5.633037 6.771736 41 H 3.961284 4.908528 4.923700 10.758061 4.542994 42 H 6.478374 5.758542 8.249021 14.924081 6.355007 43 H 6.050918 5.203938 7.413688 14.634341 6.075017 44 H 3.282401 3.901273 3.764700 10.637459 4.106548 45 H 2.613194 4.194676 2.693782 8.933701 3.810655 46 H 5.622788 7.070269 2.925498 9.532115 6.709256 47 H 6.653956 7.842345 3.442646 10.483796 7.719864 48 H 5.885564 6.796037 4.133427 11.228550 6.765427 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436321 1.547783 0.000000 14 C 4.696378 2.529180 1.560433 0.000000 15 C 5.865365 3.896805 2.549785 1.529047 0.000000 16 C 5.366271 2.891886 2.504234 1.499542 2.477738 17 C 7.055552 4.643959 4.773099 3.903977 4.683671 18 C 6.702917 4.263232 4.239921 3.656831 4.326622 19 C 10.730915 8.838398 8.884828 8.882446 9.191979 20 C 7.543679 5.242797 5.251825 4.913120 5.438537 21 C 8.526961 6.306708 6.508811 6.130937 6.726415 22 C 9.481643 7.379016 7.568505 7.321339 7.830205 23 C 9.563762 7.550172 7.588019 7.508988 7.869137 24 C 8.701067 6.691071 6.546020 6.559001 6.807601 25 C 7.655401 5.490867 5.291800 5.200810 5.507407 26 C 3.285399 2.527529 1.516868 2.516052 3.004686 27 C 4.012963 3.634663 2.525448 3.555498 3.569369 28 C 4.594269 4.770252 3.793312 4.696534 4.573526 29 C 4.610228 5.105790 4.333937 5.072114 5.081785 30 C 3.982735 4.384468 3.832074 4.406080 4.702690 31 C 3.267995 3.082676 2.547075 3.133268 3.707956 32 H 3.122399 4.452602 5.121445 6.637240 7.566274 33 H 1.077265 2.825045 3.696279 4.708095 5.894011 34 H 4.693613 2.632548 1.919702 2.485205 3.015898 35 H 4.637691 2.754617 2.157690 1.089726 2.154199 36 H 7.921202 5.584541 5.822969 4.937064 5.689265 37 H 8.699779 6.482650 6.813174 6.306005 7.011218 38 H 10.306131 8.250300 8.534663 8.253744 8.806869 39 H 9.007013 7.137803 6.876280 7.026590 7.142720 40 H 7.115783 4.987083 4.558906 4.567109 4.734414 41 H 4.517769 3.892139 2.721474 3.781401 3.656761 42 H 5.433604 6.152780 5.413272 6.115519 6.038224 43 H 4.441313 5.042812 4.676275 5.094425 5.453783 44 H 2.642315 1.086435 2.182589 2.664606 4.135037 45 H 3.274047 1.087406 2.157157 2.844981 4.211322 46 H 6.178741 4.173372 2.770777 2.157402 1.088295 47 H 6.753102 4.686827 3.498804 2.163998 1.088418 48 H 5.816560 4.236165 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598630 5.684846 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713986 3.015916 2.496426 3.708662 1.398727 22 C 5.964502 4.393017 3.763986 2.446815 2.417086 23 C 6.305802 5.195764 4.257615 1.427237 2.791573 24 C 5.520897 4.937780 3.753298 2.446975 2.417452 25 C 4.140234 3.760636 2.478906 3.709735 1.398107 26 C 3.835226 6.192162 5.724317 10.263401 6.737372 27 C 4.829023 7.189601 6.533417 10.541570 7.367422 28 C 6.072252 8.468129 7.877778 11.884950 8.743557 29 C 6.522443 8.910947 8.509078 12.905198 9.520548 30 C 5.828072 8.133089 7.910506 12.686974 9.048360 31 C 4.498945 6.780100 6.559993 11.430308 7.715594 32 H 7.054994 8.491492 7.722539 10.091738 8.026197 33 H 5.476282 7.188350 7.020937 11.444624 8.013696 34 H 2.477796 4.222192 3.211611 7.092535 3.809383 35 H 2.117408 4.259054 4.326420 9.774867 5.691086 36 H 3.478919 1.076091 2.207045 6.598469 2.933860 37 H 4.824919 2.719835 2.721745 4.570932 2.155494 38 H 6.851601 5.051569 4.634997 2.666802 3.396735 39 H 6.157436 5.875396 4.619372 2.667672 3.397083 40 H 3.755496 4.031169 2.676361 4.581131 2.144024 41 H 4.849689 7.105759 6.273066 9.809497 6.926047 42 H 7.579713 9.970713 9.581138 13.927791 10.589092 43 H 6.472937 8.681431 8.600558 13.558820 9.809221 44 H 3.045691 4.663148 4.600431 9.538717 5.745203 45 H 2.629416 3.927511 3.453223 7.856574 4.313500 46 H 2.745255 4.784266 4.142022 8.473440 5.015588 47 H 2.699372 4.527248 4.395818 9.380046 5.560165 48 H 3.427709 5.714060 5.375583 10.150988 6.475624 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015902 9.055260 9.003814 7.891238 6.680186 27 C 8.708974 9.622357 9.375599 8.147234 7.054314 28 C 10.085908 11.003938 10.739459 9.492784 8.420479 29 C 10.820839 11.835725 11.699298 10.512296 9.362631 30 C 10.278481 11.387187 11.411158 10.322181 9.090537 31 C 8.922158 10.050146 10.129324 9.089887 7.830309 32 H 8.945909 9.509453 9.230368 8.339611 7.699772 33 H 8.978992 10.029817 10.218235 9.385289 8.257470 34 H 5.153449 6.031260 5.848693 4.709244 3.525529 35 H 6.801673 8.063662 8.378198 7.512120 6.140205 36 H 2.910891 4.235714 5.266984 5.287549 4.292787 37 H 1.080678 2.126283 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862539 3.399314 2.150516 1.080279 2.141602 40 H 3.385980 3.861934 3.384332 2.136881 1.079676 41 H 8.290049 9.091647 8.712546 7.427750 6.432358 42 H 11.895508 12.901765 12.739633 11.533222 10.403170 43 H 10.988157 12.147118 12.256041 11.217135 9.955630 44 H 6.706033 7.876848 8.209134 7.450300 6.202398 45 H 5.305788 6.352952 6.569286 5.800842 4.634884 46 H 6.365122 7.340211 7.212996 6.060419 4.840749 47 H 6.750588 7.895007 8.042812 7.080913 5.780456 48 H 7.781871 8.869200 8.853056 7.736135 6.466567 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380328 32 H 5.149627 5.149239 5.730197 6.281035 6.275897 33 H 3.380916 4.288221 4.715991 4.429873 3.545408 34 H 3.182047 3.591197 4.972926 5.854771 5.615181 35 H 2.708617 3.937672 4.875912 4.948123 4.036924 36 H 7.235130 8.258237 9.529975 9.937615 9.111296 37 H 8.323983 9.154074 10.513228 11.133263 10.468553 38 H 10.034903 10.648839 12.031282 12.830905 12.334176 39 H 8.109409 8.183264 9.480727 10.594545 10.544419 40 H 5.853445 6.107326 7.455477 8.452932 8.277096 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896232 4.194360 5.172795 5.233393 4.260441 45 H 3.444035 4.433392 5.669204 6.124978 5.452127 46 H 3.360005 3.612950 4.718063 5.485959 5.324532 47 H 3.996495 4.612451 5.524010 5.913598 5.448413 48 H 2.664219 3.039707 3.796371 4.215548 3.950411 31 32 33 34 35 31 C 0.000000 32 H 5.733490 0.000000 33 H 2.923001 4.152120 0.000000 34 H 4.416674 5.373886 5.236180 0.000000 35 H 2.802293 7.008360 4.401450 3.493623 0.000000 36 H 7.761626 9.337862 8.024361 5.258282 5.199080 37 H 9.094267 9.389616 9.049113 5.699758 6.827041 38 H 10.982665 10.326568 10.833222 7.060545 8.936075 39 H 9.384652 8.349649 9.759194 4.970034 8.039362 40 H 7.073609 7.171894 7.730728 2.701240 5.585704 41 H 3.358152 5.069557 4.986162 3.153179 4.414159 42 H 3.376682 6.966406 5.203450 6.903963 5.945639 43 H 2.129215 6.955977 3.776898 6.532769 4.528225 44 H 2.969387 5.152374 2.546133 3.532452 2.452458 45 H 4.131318 4.677434 3.708983 2.391555 3.254600 46 H 4.352975 7.437636 6.384544 2.558640 3.053945 47 H 4.501067 8.581890 6.690654 3.844829 2.509811 48 H 3.199777 7.601571 5.768427 3.657282 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266499 0.000000 38 H 4.687853 2.450184 0.000000 39 H 6.302266 4.943056 4.290438 0.000000 40 H 4.766380 4.285162 4.942096 2.466784 0.000000 41 H 8.179009 8.846161 10.141867 7.359698 5.433506 42 H 10.992786 12.211348 13.901698 11.576832 9.474486 43 H 9.606762 11.093461 13.060329 11.493245 9.188475 44 H 5.523664 6.713991 8.682918 7.990050 5.784128 45 H 4.824689 5.494369 7.201961 6.325360 4.279411 46 H 5.801821 6.805600 8.361153 6.284883 3.967159 47 H 5.430316 6.940092 8.820108 7.494044 5.126216 48 H 6.718578 8.074007 9.858511 7.989531 5.623289 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653854 6.242866 4.712688 0.000000 45 H 4.477378 7.181870 6.118685 1.767529 0.000000 46 H 3.373988 6.437832 6.188009 4.650858 4.329035 47 H 4.722757 6.817269 6.074883 4.768518 4.904859 48 H 3.317559 5.104881 4.705939 4.427622 4.775497 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390044 0.0703933 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4045479728 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3647028217 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2383 612. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1099 588. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 A.U. after 2 cycles NFock= 2 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 0.000000047 0.000004298 0.000001440 2 9 0.000002425 0.000003542 0.000001619 3 9 -0.000001732 -0.000001445 -0.000000833 4 8 -0.000000779 -0.000000972 -0.000000453 5 7 0.000003651 -0.000000847 0.000000271 6 7 0.000003647 -0.000002906 -0.000000320 7 7 0.000005730 -0.000002292 0.000000249 8 7 -0.000001176 0.000000900 0.000000117 9 7 -0.000003242 -0.000006308 -0.000002716 10 6 0.000004927 -0.000003646 -0.000000359 11 6 0.000005057 -0.000000656 0.000000703 12 6 0.000002403 0.000000436 0.000000592 13 6 0.000000286 0.000000738 0.000000239 14 6 -0.000000800 0.000002546 0.000000750 15 6 -0.000003011 0.000002789 0.000000410 16 6 -0.000000827 0.000002483 0.000000612 17 6 -0.000000320 0.000002890 0.000000910 18 6 -0.000001004 0.000001086 0.000000373 19 6 -0.000002824 -0.000005080 -0.000002197 20 6 -0.000001497 -0.000000431 -0.000000455 21 6 -0.000000951 -0.000000410 -0.000000372 22 6 -0.000001474 -0.000001894 -0.000000893 23 6 -0.000002415 -0.000003476 -0.000001622 24 6 -0.000002895 -0.000003534 -0.000001778 25 6 -0.000002501 -0.000002018 -0.000001100 26 6 0.000000272 0.000000922 0.000000310 27 6 -0.000000802 -0.000000375 -0.000000217 28 6 -0.000000762 -0.000000185 -0.000000166 29 6 0.000000298 0.000001243 0.000000449 30 6 0.000001331 0.000002500 0.000001148 31 6 0.000001375 0.000002245 0.000001038 32 1 0.000005159 -0.000005165 -0.000000851 33 1 0.000005446 0.000000788 0.000001264 34 1 -0.000001004 -0.000000918 -0.000000495 35 1 -0.000000005 0.000003791 0.000001300 36 1 -0.000000138 0.000003486 0.000001163 37 1 -0.000000187 0.000000780 0.000000248 38 1 -0.000001020 -0.000001876 -0.000000809 39 1 -0.000003646 -0.000004771 -0.000002280 40 1 -0.000002833 -0.000002074 -0.000001228 41 1 -0.000001577 -0.000001513 -0.000000808 42 1 0.000000272 0.000001339 0.000000497 43 1 0.000002193 0.000003641 0.000001621 44 1 0.000003204 0.000001832 0.000001197 45 1 0.000002392 0.000000001 0.000000429 46 1 -0.000003816 0.000001507 -0.000000168 47 1 -0.000003773 0.000004053 0.000000712 48 1 -0.000003103 0.000002954 0.000000462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006308 RMS 0.000002235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000037 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 51 Trust test= 0.00D+00 RLast= 2.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00196 0.00238 0.00300 0.00348 0.00616 Eigenvalues --- 0.00860 0.01132 0.01370 0.01688 0.01789 Eigenvalues --- 0.01841 0.01889 0.01924 0.02110 0.02122 Eigenvalues --- 0.02183 0.02193 0.02227 0.02239 0.02242 Eigenvalues --- 0.02248 0.02256 0.02269 0.02275 0.02282 Eigenvalues --- 0.02297 0.02311 0.02317 0.02324 0.02541 Eigenvalues --- 0.02659 0.02723 0.02916 0.03866 0.04575 Eigenvalues --- 0.04972 0.05120 0.05373 0.05451 0.05625 Eigenvalues --- 0.05704 0.05887 0.06128 0.06513 0.06898 Eigenvalues --- 0.07459 0.08160 0.08381 0.09625 0.12812 Eigenvalues --- 0.15474 0.15796 0.15811 0.15902 0.15977 Eigenvalues --- 0.15999 0.16000 0.16002 0.16003 0.16008 Eigenvalues --- 0.16048 0.16080 0.16254 0.16833 0.17341 Eigenvalues --- 0.19036 0.19341 0.20516 0.22048 0.22204 Eigenvalues --- 0.22831 0.22974 0.23136 0.23869 0.23929 Eigenvalues --- 0.24405 0.24582 0.24610 0.24990 0.25009 Eigenvalues --- 0.25200 0.25604 0.25810 0.26087 0.26931 Eigenvalues --- 0.29487 0.29877 0.30867 0.31418 0.32430 Eigenvalues --- 0.33368 0.34287 0.34712 0.34947 0.35029 Eigenvalues --- 0.35097 0.35166 0.35321 0.35839 0.35945 Eigenvalues --- 0.35953 0.35991 0.36024 0.36080 0.36170 Eigenvalues --- 0.36379 0.36475 0.36569 0.36812 0.38072 Eigenvalues --- 0.39302 0.40476 0.41497 0.42374 0.42926 Eigenvalues --- 0.43294 0.43911 0.46113 0.46227 0.46722 Eigenvalues --- 0.47214 0.47557 0.47615 0.48094 0.48423 Eigenvalues --- 0.48861 0.49277 0.50144 0.52180 0.52850 Eigenvalues --- 0.53304 0.53724 0.54684 0.55972 0.60223 Eigenvalues --- 0.63778 0.67300 1.28625 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-3.44169259D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96279541D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005120 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65388 R6 1.83695 -0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 -0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 -0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 -0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 -0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 -0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 -0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 -0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 -0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 -0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 -0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 -0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 -0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 -0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85596 0.00000 0.00000 -0.00000 -0.00000 1.85595 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12652 -0.00000 0.00000 0.00000 0.00000 2.12652 A5 2.23828 0.00000 0.00000 -0.00000 -0.00000 2.23828 A6 1.78433 -0.00000 0.00000 0.00000 0.00000 1.78433 A7 1.78512 0.00000 0.00000 0.00000 0.00000 1.78512 A8 1.95843 0.00000 0.00000 0.00000 0.00000 1.95843 A9 2.01205 -0.00000 0.00000 -0.00000 -0.00000 2.01205 A10 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A11 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A12 1.92748 0.00000 0.00000 -0.00000 -0.00000 1.92748 A13 2.13866 -0.00000 0.00000 0.00000 0.00000 2.13866 A14 2.21698 -0.00000 0.00000 -0.00000 -0.00000 2.21698 A15 1.97194 -0.00000 0.00000 -0.00000 -0.00000 1.97194 A16 1.87898 0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.88470 0.00000 0.00000 0.00000 0.00000 1.88470 A18 1.93174 0.00000 0.00000 0.00000 0.00000 1.93174 A19 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A20 1.89888 -0.00000 0.00000 -0.00000 -0.00000 1.89888 A21 1.91452 -0.00000 0.00000 0.00000 0.00000 1.91452 A22 1.92787 -0.00000 0.00000 -0.00000 -0.00000 1.92787 A23 1.86674 0.00000 0.00000 0.00000 0.00000 1.86674 A24 1.90099 0.00000 0.00000 0.00000 0.00000 1.90100 A25 1.93940 0.00000 0.00000 -0.00000 -0.00000 1.93940 A26 1.91438 -0.00000 0.00000 -0.00000 -0.00000 1.91438 A27 1.94144 -0.00000 0.00000 -0.00000 -0.00000 1.94144 A28 1.91691 0.00000 0.00000 0.00000 0.00000 1.91691 A29 1.87947 0.00000 0.00000 0.00000 0.00000 1.87947 A30 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A31 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A32 1.89700 -0.00000 0.00000 -0.00000 -0.00000 1.89700 A33 1.91786 -0.00000 0.00000 -0.00000 -0.00000 1.91786 A34 1.92685 -0.00000 0.00000 0.00000 0.00000 1.92685 A35 1.92851 0.00000 0.00000 -0.00000 -0.00000 1.92851 A36 1.89886 0.00000 0.00000 0.00000 0.00000 1.89886 A37 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A38 1.89439 0.00000 0.00000 -0.00000 -0.00000 1.89439 A39 1.98566 -0.00000 0.00000 -0.00000 -0.00000 1.98566 A40 2.14989 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A59 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A60 2.09020 -0.00000 0.00000 0.00000 0.00000 2.09020 A61 2.09272 -0.00000 0.00000 0.00000 0.00000 2.09272 A62 2.10026 0.00000 0.00000 -0.00000 -0.00000 2.10026 A63 2.10810 0.00000 0.00000 0.00000 0.00000 2.10810 A64 2.08179 0.00000 0.00000 0.00000 0.00000 2.08179 A65 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A66 2.10319 -0.00000 0.00000 0.00000 0.00000 2.10319 A67 2.13501 -0.00000 0.00000 -0.00000 -0.00000 2.13501 A68 2.04497 0.00000 0.00000 0.00000 0.00000 2.04497 A69 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A70 2.09013 0.00000 0.00000 0.00000 0.00000 2.09013 A71 2.10361 -0.00000 0.00000 -0.00000 -0.00000 2.10361 A72 2.06888 0.00000 0.00000 0.00000 0.00000 2.06888 A73 2.07449 -0.00000 0.00000 0.00000 0.00000 2.07449 A74 2.13982 -0.00000 0.00000 -0.00000 -0.00000 2.13982 A75 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 A76 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A77 2.12099 0.00000 0.00000 -0.00000 -0.00000 2.12099 A78 2.07770 -0.00000 0.00000 -0.00000 -0.00000 2.07770 A79 2.12204 -0.00000 0.00000 -0.00000 -0.00000 2.12204 A80 2.08344 0.00000 0.00000 0.00000 0.00000 2.08344 A81 2.07417 -0.00000 0.00000 -0.00000 -0.00000 2.07417 A82 2.05734 -0.00000 0.00000 0.00000 0.00000 2.05734 A83 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A84 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 A85 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 D1 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D2 3.13329 -0.00000 0.00000 -0.00001 -0.00001 3.13328 D3 0.00539 0.00000 0.00000 0.00000 0.00000 0.00539 D4 -3.11981 0.00000 0.00000 -0.00001 -0.00001 -3.11981 D5 1.23306 0.00000 0.00000 -0.00001 -0.00001 1.23304 D6 -0.86259 -0.00000 0.00000 -0.00001 -0.00001 -0.86261 D7 -2.94505 0.00000 0.00000 -0.00001 -0.00001 -2.94506 D8 0.00640 -0.00000 0.00000 -0.00000 -0.00000 0.00640 D9 3.07635 -0.00000 0.00000 0.00000 0.00000 3.07635 D10 -0.00823 0.00000 0.00000 -0.00000 -0.00000 -0.00823 D11 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0.00000 -3.13912 D30 1.24522 0.00000 0.00000 0.00001 0.00001 1.24522 D31 -2.92602 0.00000 0.00000 0.00001 0.00001 -2.92601 D32 -0.81523 -0.00000 0.00000 0.00001 0.00001 -0.81523 D33 -2.92933 0.00000 0.00000 0.00001 0.00001 -2.92932 D34 -0.81738 0.00000 0.00000 0.00001 0.00001 -0.81737 D35 1.29341 -0.00000 0.00000 0.00001 0.00001 1.29341 D36 -0.84563 0.00000 0.00000 0.00001 0.00001 -0.84562 D37 1.26632 0.00000 0.00000 0.00001 0.00001 1.26633 D38 -2.90608 0.00000 0.00000 0.00001 0.00001 -2.90607 D39 -0.97785 0.00000 0.00000 -0.00000 -0.00000 -0.97785 D40 1.14715 0.00000 0.00000 -0.00000 -0.00000 1.14715 D41 -3.07306 0.00000 0.00000 0.00000 0.00000 -3.07306 D42 -3.08161 0.00000 0.00000 -0.00000 -0.00000 -3.08161 D43 -0.95660 0.00000 0.00000 -0.00000 -0.00000 -0.95660 D44 1.10637 0.00000 0.00000 -0.00000 -0.00000 1.10637 D45 1.07553 0.00000 0.00000 -0.00000 -0.00000 1.07553 D46 -3.08265 -0.00000 0.00000 -0.00000 -0.00000 -3.08265 D47 -1.01968 0.00000 0.00000 -0.00000 -0.00000 -1.01968 D48 0.08295 0.00000 0.00000 0.00000 0.00000 0.08295 D49 -3.06485 0.00000 0.00000 0.00000 0.00000 -3.06484 D50 2.17209 -0.00000 0.00000 0.00000 0.00000 2.17210 D51 -0.97570 -0.00000 0.00000 0.00000 0.00000 -0.97570 D52 -2.00820 0.00000 0.00000 0.00000 0.00000 -2.00819 D53 1.12719 0.00000 0.00000 0.00000 0.00000 1.12720 D54 1.01962 0.00000 0.00000 -0.00000 -0.00000 1.01961 D55 3.11412 0.00000 0.00000 -0.00000 -0.00000 3.11412 D56 -1.07329 0.00000 0.00000 -0.00001 -0.00001 -1.07329 D57 -1.10581 -0.00000 0.00000 -0.00001 -0.00001 -1.10581 D58 0.98870 -0.00000 0.00000 -0.00001 -0.00001 0.98869 D59 3.08448 -0.00000 0.00000 -0.00001 -0.00001 3.08447 D60 3.09546 0.00000 0.00000 -0.00001 -0.00001 3.09545 D61 -1.09322 0.00000 0.00000 -0.00001 -0.00001 -1.09323 D62 1.00256 0.00000 0.00000 -0.00001 -0.00001 1.00255 D63 2.29886 0.00000 0.00000 0.00004 0.00004 2.29890 D64 -0.85220 0.00000 0.00000 0.00003 0.00003 -0.85217 D65 -1.84431 0.00000 0.00000 0.00004 0.00004 -1.84427 D66 1.28782 0.00000 0.00000 0.00003 0.00003 1.28785 D67 0.24677 0.00000 0.00000 0.00004 0.00004 0.24682 D68 -2.90428 0.00000 0.00000 0.00003 0.00003 -2.90425 D69 -0.00996 -0.00000 0.00000 -0.00000 -0.00000 -0.00997 D70 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14024 D71 3.11353 0.00000 0.00000 0.00001 0.00001 3.11353 D72 -0.01944 0.00000 0.00000 0.00000 0.00000 -0.01944 D73 2.94437 0.00000 0.00000 0.00005 0.00005 2.94442 D74 -0.19637 0.00000 0.00000 0.00005 0.00005 -0.19632 D75 -0.20627 0.00000 0.00000 0.00005 0.00005 -0.20622 D76 2.93618 0.00000 0.00000 0.00005 0.00005 2.93623 D77 3.13680 0.00000 0.00000 0.00000 0.00000 3.13681 D78 -0.01909 0.00000 0.00000 0.00001 0.00001 -0.01909 D79 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D80 3.12166 0.00000 0.00000 0.00000 0.00000 3.12166 D81 -3.13958 -0.00000 0.00000 -0.00000 -0.00000 -3.13958 D82 -0.00489 0.00000 0.00000 -0.00000 -0.00000 -0.00489 D83 0.00285 -0.00000 0.00000 -0.00000 -0.00000 0.00285 D84 3.13754 0.00000 0.00000 -0.00000 -0.00000 3.13754 D85 0.00464 0.00000 0.00000 -0.00000 -0.00000 0.00464 D86 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D87 -3.12283 0.00000 0.00000 -0.00000 -0.00000 -3.12283 D88 0.01132 -0.00000 0.00000 -0.00000 -0.00000 0.01132 D89 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D90 -0.00082 -0.00000 0.00000 -0.00000 -0.00000 -0.00082 D91 0.00420 -0.00000 0.00000 -0.00000 -0.00000 0.00420 D92 -3.13501 -0.00000 0.00000 -0.00000 -0.00000 -3.13501 D93 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D94 0.00294 -0.00000 0.00000 -0.00000 -0.00000 0.00294 D95 -0.00192 -0.00000 0.00000 0.00000 0.00000 -0.00192 D96 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D97 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D98 -3.13377 -0.00000 0.00000 -0.00000 -0.00000 -3.13377 D99 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D100 0.00534 -0.00000 0.00000 0.00000 0.00000 0.00534 D101 3.13375 -0.00000 0.00000 -0.00000 -0.00000 3.13375 D102 -0.01043 -0.00000 0.00000 0.00000 0.00000 -0.01043 D103 -0.00195 -0.00000 0.00000 0.00000 0.00000 -0.00195 D104 3.13706 0.00000 0.00000 0.00000 0.00000 3.13706 D105 0.02911 0.00000 0.00000 -0.00000 -0.00000 0.02911 D106 -3.13400 0.00000 0.00000 0.00000 0.00000 -3.13400 D107 -3.11849 0.00000 0.00000 -0.00000 -0.00000 -3.11849 D108 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D109 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D110 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D111 0.00276 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D112 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D113 -3.13831 -0.00000 0.00000 -0.00000 -0.00000 -3.13831 D114 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00169 D115 0.00455 -0.00000 0.00000 -0.00000 -0.00000 0.00455 D116 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D117 -0.00481 -0.00000 0.00000 -0.00000 -0.00000 -0.00481 D118 3.13356 -0.00000 0.00000 0.00000 0.00000 3.13356 D119 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12212 -0.00000 0.00000 0.00000 0.00000 3.12212 D122 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D123 -0.01631 -0.00000 0.00000 0.00000 0.00000 -0.01631 D124 -3.13658 0.00000 0.00000 0.00000 0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000305 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.358051D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901852 8.101447 6.704193 2 9 0 -1.704611 11.027381 3.033260 3 9 0 2.317897 9.179425 -0.077787 4 8 0 1.178723 8.316891 4.486439 5 7 0 1.080418 11.284847 4.982744 6 7 0 2.363011 11.070257 5.339837 7 7 0 2.165396 13.019796 4.214699 8 7 0 -0.479054 7.325835 6.511566 9 7 0 3.573597 4.012808 12.031514 10 6 0 2.969527 12.137784 4.858331 11 6 0 0.983848 12.443667 4.310768 12 6 0 0.046643 10.313041 5.239234 13 6 0 0.063801 9.133617 4.237087 14 6 0 -1.256569 8.316978 4.394171 15 6 0 -1.258407 7.086953 3.485866 16 6 0 -1.425895 7.893480 5.822668 17 6 0 -2.170096 7.374630 8.070919 18 6 0 -0.876438 7.028204 7.795199 19 6 0 2.818882 4.524016 11.315304 20 6 0 0.069645 6.386336 8.713032 21 6 0 -0.206028 6.278528 10.080079 22 6 0 0.689007 5.667096 10.935957 23 6 0 1.889062 5.153235 10.434097 24 6 0 2.177893 5.258853 9.071015 25 6 0 1.273059 5.870005 8.223236 26 6 0 0.190195 9.631056 2.809688 27 6 0 1.219903 9.176772 1.992215 28 6 0 1.314244 9.633873 0.690913 29 6 0 0.417195 10.536739 0.151824 30 6 0 -0.612058 11.000298 0.959358 31 6 0 -0.703509 10.541409 2.257959 32 1 0 4.029081 12.287908 4.982830 33 1 0 0.047272 12.817225 3.931587 34 1 0 1.001544 7.861350 5.326686 35 1 0 -2.084779 8.971408 4.123446 36 1 0 -2.727174 7.231252 8.980358 37 1 0 -1.121397 6.686664 10.484297 38 1 0 0.469695 5.590232 11.990834 39 1 0 3.104934 4.861087 8.684518 40 1 0 1.490075 5.946707 7.168380 41 1 0 1.939306 8.473060 2.378979 42 1 0 0.526695 10.869009 -0.869542 43 1 0 -1.338834 11.711844 0.596633 44 1 0 -0.907914 10.830794 5.206136 45 1 0 0.197147 9.919337 6.241629 46 1 0 -0.406031 6.452284 3.720462 47 1 0 -2.172348 6.512849 3.626478 48 1 0 -1.194055 7.384752 2.440859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844608 0.000000 3 F 8.625722 5.410557 0.000000 4 O 4.649295 4.215697 4.782661 0.000000 5 N 5.381069 3.409277 5.618997 3.010771 0.000000 6 N 6.196296 4.676290 5.738287 3.116384 1.348558 7 N 7.487639 4.510263 5.761696 4.812970 2.185662 8 N 2.551202 5.225136 7.394478 2.798491 4.521396 9 N 9.328920 12.571090 13.225200 9.010477 10.429940 10 C 7.360185 5.139207 5.791526 4.236096 2.076466 11 C 6.299367 3.296317 5.629776 4.135108 1.343035 12 C 3.966217 2.905769 5.891892 2.415144 1.441834 13 C 3.993380 2.857065 4.868387 1.404375 2.493453 14 C 2.844225 3.065796 5.789563 2.437039 3.823110 15 C 3.753364 3.991356 5.465164 2.907490 5.033196 16 C 1.731700 4.204737 7.105281 2.957841 4.299820 17 C 1.712212 6.239975 9.476328 4.995092 5.949157 18 C 2.538591 6.273384 8.764442 4.102717 5.464265 19 C 8.172340 11.460715 12.317725 7.981818 9.425094 20 C 3.975781 7.546330 9.493919 4.777152 6.239561 21 C 4.689041 8.628732 10.861292 6.112386 7.259545 22 C 6.060375 9.844525 11.674429 6.989815 8.194697 23 C 6.749593 10.109030 11.264716 6.774064 8.244260 24 C 6.283788 9.208922 9.954450 5.600738 7.364171 25 C 4.971590 7.899424 8.997274 4.467639 6.313352 26 C 5.202656 2.364317 3.615052 2.348555 2.872228 27 C 6.352002 3.614043 2.343183 2.638607 3.661516 28 C 7.502222 4.067178 1.343407 4.019805 4.604368 29 C 7.738234 3.611850 2.346847 4.929152 4.933286 30 C 6.830053 2.344243 3.602206 4.779945 4.374138 31 C 5.527669 1.356269 4.054578 3.668433 3.340592 32 H 8.278127 6.185870 6.180669 4.913240 3.114602 33 H 6.214760 2.660757 5.870639 4.673441 2.126148 34 H 4.146285 4.754664 5.716506 0.972072 3.441634 35 H 2.843361 2.357977 6.089104 3.348224 4.013585 36 H 2.443088 7.129110 10.549792 6.052268 6.849110 37 H 4.411441 8.642911 11.384209 6.627404 7.500557 38 H 6.754413 10.701791 12.725949 8.015817 9.050688 39 H 7.106553 9.648400 9.800279 5.768598 7.685472 40 H 4.914000 7.288243 7.977638 3.592704 5.782782 41 H 6.502490 4.497862 2.584180 2.245944 3.927267 42 H 8.762180 4.498407 2.586498 5.968667 5.893113 43 H 7.265004 2.557231 4.498852 5.744074 5.027234 44 H 3.697202 2.322664 6.407240 3.345404 2.051715 45 H 3.622497 3.890769 6.706719 2.571384 2.056594 46 H 4.225105 4.805213 5.411449 2.564162 5.211195 47 H 3.539513 4.577301 6.402696 3.901766 5.932277 48 H 4.648251 3.725634 4.679555 3.268540 5.181230 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844685 6.685051 0.000000 9 N 9.800594 12.008808 7.607231 0.000000 10 C 1.318834 1.356036 6.146605 10.855169 0.000000 11 C 2.201665 1.318032 5.759844 11.721608 2.082381 12 C 2.439070 3.586825 3.289162 9.912992 3.466703 13 C 3.202031 4.418098 2.955676 9.964660 4.225424 14 C 4.645017 5.818810 2.463789 10.009265 5.716107 15 C 5.693733 6.888560 3.133579 10.287212 6.728297 16 C 4.967983 6.462357 1.301272 8.865907 6.185774 17 C 6.454884 8.095358 2.300780 7.744557 7.708702 18 C 5.732453 7.613928 1.376304 6.844107 7.037361 19 C 8.875094 11.091614 6.465483 1.159261 9.984220 20 C 6.211046 8.284320 2.455643 5.378070 7.506477 21 C 7.213219 9.245054 3.729032 4.819456 8.466504 22 C 7.956946 10.070612 4.867342 3.501111 9.165594 23 C 7.822229 10.031952 5.070939 2.586498 9.002250 24 C 6.908572 9.155119 4.228778 3.502167 8.105127 25 C 6.045213 8.245250 2.849413 4.821269 7.313388 26 C 3.632366 4.166417 4.412010 11.316103 4.266768 27 C 4.012301 4.538967 5.170779 11.532300 4.476985 28 C 4.977511 4.960444 6.513291 12.857305 5.135846 29 C 5.566536 5.072349 7.180493 13.915875 5.588287 30 C 5.295709 4.731793 6.659308 13.745449 5.415128 31 C 4.379635 4.266363 5.336990 12.507544 4.775096 32 H 2.094259 2.144530 6.876227 10.879738 1.077355 33 H 3.224549 2.146541 6.090047 12.472432 3.140075 34 H 3.485807 5.403761 1.970504 8.147481 4.730772 35 H 5.066322 5.870414 3.315024 10.915241 6.009326 36 H 7.341753 8.952988 3.340348 7.705040 8.574238 37 H 7.604107 9.498391 4.074768 5.620174 8.837525 38 H 8.823326 10.887704 5.825361 3.481972 9.999610 39 H 7.091623 9.350216 4.862270 3.484481 8.222430 40 H 5.509660 7.694731 2.492161 5.633037 6.771599 41 H 3.961267 4.908543 4.923704 10.758075 4.542988 42 H 6.478344 5.758536 8.249022 14.924086 6.354978 43 H 6.050891 5.203918 7.413685 14.634331 6.074987 44 H 3.282403 3.901271 3.764678 10.637417 4.106548 45 H 2.613200 4.194675 2.693764 8.933659 3.810658 46 H 5.622779 7.070270 2.925523 9.532160 6.709251 47 H 6.653950 7.842346 3.442662 10.483832 7.719860 48 H 5.885553 6.796038 4.133442 11.228587 6.765419 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436328 1.547783 0.000000 14 C 4.696379 2.529181 1.560432 0.000000 15 C 5.865369 3.896806 2.549785 1.529047 0.000000 16 C 5.366275 2.891892 2.504237 1.499542 2.477738 17 C 7.055582 4.643989 4.773112 3.903976 4.683658 18 C 6.702921 4.263236 4.239925 3.656833 4.326627 19 C 10.730878 8.838368 8.884821 8.882451 9.192010 20 C 7.543670 5.242787 5.251825 4.913123 5.438553 21 C 8.526998 6.306736 6.508832 6.130943 6.726418 22 C 9.481665 7.379030 7.568520 7.321345 7.830215 23 C 9.563732 7.550147 7.588014 7.508993 7.869165 24 C 8.700991 6.691008 6.545994 6.559003 6.807643 25 C 7.655330 5.490805 5.291772 5.200811 5.507446 26 C 3.285407 2.527529 1.516868 2.516051 3.004684 27 C 4.012980 3.634663 2.525448 3.555496 3.569364 28 C 4.594285 4.770252 3.793312 4.696532 4.573521 29 C 4.610236 5.105789 4.333937 5.072113 5.081781 30 C 3.982735 4.384466 3.832074 4.406080 4.702689 31 C 3.267994 3.082674 2.547075 3.133268 3.707955 32 H 3.122399 4.452602 5.121439 6.637236 7.566266 33 H 1.077265 2.825045 3.696292 4.708100 5.894021 34 H 4.693616 2.632541 1.919701 2.485207 3.015906 35 H 4.637687 2.754618 2.157689 1.089726 2.154198 36 H 7.921239 5.584576 5.822984 4.937063 5.689248 37 H 8.699862 6.482716 6.813215 6.306015 7.011208 38 H 10.306180 8.250333 8.534689 8.253752 8.806872 39 H 9.006898 7.137711 6.876237 7.026590 7.142773 40 H 7.115666 4.986981 4.558852 4.567108 4.734472 41 H 4.517790 3.892141 2.721474 3.781398 3.656755 42 H 5.433612 6.152779 5.413272 6.115518 6.038221 43 H 4.441308 5.042810 4.676274 5.094426 5.453783 44 H 2.642311 1.086435 2.182589 2.664604 4.135036 45 H 3.274045 1.087406 2.157157 2.844986 4.211326 46 H 6.178745 4.173371 2.770774 2.157402 1.088295 47 H 6.753105 4.686828 3.498804 2.163998 1.088418 48 H 5.816565 4.236166 2.804846 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716247 6.598631 5.684847 0.000000 20 C 3.586409 2.530904 1.466113 4.218810 0.000000 21 C 4.713989 3.015911 2.496426 3.708662 1.398727 22 C 5.964505 4.393015 3.763986 2.446815 2.417087 23 C 6.305804 5.195765 4.257616 1.427237 2.791574 24 C 5.520897 4.937784 3.753299 2.446975 2.417453 25 C 4.140234 3.760640 2.478907 3.709736 1.398107 26 C 3.835227 6.192171 5.724322 10.263399 6.737374 27 C 4.829023 7.189608 6.533423 10.541578 7.367429 28 C 6.072252 8.468134 7.877784 11.884960 8.743564 29 C 6.522444 8.910953 8.509082 12.905201 9.520552 30 C 5.828073 8.133096 7.910508 12.686970 9.048360 31 C 4.498947 6.780109 6.559995 11.430300 7.715592 32 H 7.055005 8.491549 7.722566 10.091721 8.026214 33 H 5.476283 7.188368 7.020933 11.444580 8.013679 34 H 2.477801 4.222205 3.211621 7.092536 3.809389 35 H 2.117408 4.259053 4.326419 9.774867 5.691085 36 H 3.478919 1.076091 2.207046 6.598471 2.933861 37 H 4.824925 2.719826 2.721746 4.570931 2.155494 38 H 6.851604 5.051564 4.634997 2.666802 3.396735 39 H 6.157435 5.875401 4.619373 2.667673 3.397083 40 H 3.755496 4.031177 2.676364 4.581131 2.144025 41 H 4.849689 7.105766 6.273074 9.809511 6.926057 42 H 7.579714 9.970718 9.581142 13.927797 10.589097 43 H 6.472938 8.681438 8.600560 13.558812 9.809219 44 H 3.045690 4.663170 4.600426 9.538678 5.745184 45 H 2.629428 3.927553 3.453232 7.856536 4.313489 46 H 2.745258 4.784258 4.142034 8.473483 5.015613 47 H 2.699368 4.527221 4.395817 9.380079 5.560178 48 H 3.427709 5.714047 5.375589 10.151022 6.475641 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782270 2.421044 1.397344 0.000000 25 C 2.408829 2.782291 2.404398 1.382375 0.000000 26 C 8.015923 9.055276 9.003813 7.891218 6.680165 27 C 8.708998 9.622380 9.375607 8.147223 7.054301 28 C 10.085931 11.003961 10.739468 9.492777 8.420469 29 C 10.820860 11.835743 11.699301 10.512283 9.362617 30 C 10.278498 11.387200 11.411154 10.322161 9.090517 31 C 8.922175 10.050158 10.129318 9.089863 7.830285 32 H 8.945991 9.509520 9.230361 8.339531 7.699700 33 H 8.979013 10.029824 10.218199 9.385215 8.257401 34 H 5.153475 6.031281 5.848695 4.709224 3.525504 35 H 6.801676 8.063664 8.378197 7.512116 6.140201 36 H 2.910883 4.235710 5.266986 5.287556 4.292795 37 H 1.080678 2.126282 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398984 3.862443 39 H 3.862538 3.399313 2.150517 1.080279 2.141602 40 H 3.385980 3.861933 3.384331 2.136880 1.079676 41 H 8.290076 9.091674 8.712559 7.427745 6.432349 42 H 11.895528 12.901784 12.739638 11.533212 10.403158 43 H 10.988171 12.147128 12.256034 11.217112 9.955608 44 H 6.706048 7.876850 8.209100 7.450236 6.202335 45 H 5.305821 6.352967 6.569254 5.800766 4.634808 46 H 6.365133 7.340231 7.213036 6.060475 4.840802 47 H 6.750577 7.895007 8.042841 7.080967 5.780508 48 H 7.781877 8.869213 8.853086 7.736178 6.466606 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380328 32 H 5.149607 5.149217 5.730166 6.280998 6.275862 33 H 3.380939 4.288254 4.716027 4.429905 3.545431 34 H 3.182047 3.591199 4.972928 5.854773 5.615181 35 H 2.708616 3.937670 4.875910 4.948122 4.036924 36 H 7.235141 8.258245 9.529981 9.937621 9.111304 37 H 8.324021 9.154112 10.513266 11.133298 10.468587 38 H 10.034930 10.648872 12.031314 12.830933 12.334199 39 H 8.109373 8.183239 9.480706 10.594519 10.544384 40 H 5.853402 6.107291 7.455447 8.452900 8.277059 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371301 2.159251 1.079847 44 H 2.896235 4.194363 5.172799 5.233398 4.260445 45 H 3.444034 4.433391 5.669202 6.124976 5.452126 46 H 3.359998 3.612940 4.718053 5.485950 5.324526 47 H 3.996495 4.612447 5.524007 5.913598 5.448415 48 H 2.664219 3.039705 3.796369 4.215546 3.950410 31 32 33 34 35 31 C 0.000000 32 H 5.733463 0.000000 33 H 2.923019 4.152120 0.000000 34 H 4.416674 5.373885 5.236185 0.000000 35 H 2.802294 7.008353 4.401449 3.493624 0.000000 36 H 7.761637 9.337933 8.024384 5.258297 5.199078 37 H 9.094302 9.389755 9.049175 5.699800 6.827048 38 H 10.982687 10.326676 10.833252 7.060575 8.936078 39 H 9.384612 8.349504 9.759087 4.969996 8.039356 40 H 7.073566 7.171752 7.730623 2.701177 5.585698 41 H 3.358151 5.069543 4.986196 3.153182 4.414156 42 H 3.376682 6.966365 5.203482 6.903965 5.945638 43 H 2.129216 6.955939 3.776913 6.532769 4.528225 44 H 2.969390 5.152375 2.546128 3.532444 2.452457 45 H 4.131318 4.677439 3.708978 2.391545 3.254606 46 H 4.352970 7.437628 6.384554 2.558650 3.053945 47 H 4.501069 8.581884 6.690662 3.844835 2.509813 48 H 3.199776 7.601559 5.768441 3.657293 2.478298 36 37 38 39 40 36 H 0.000000 37 H 2.266479 0.000000 38 H 4.687844 2.450182 0.000000 39 H 6.302275 4.943056 4.290438 0.000000 40 H 4.766393 4.285163 4.942096 2.466782 0.000000 41 H 8.179017 8.846201 10.141903 7.359677 5.433473 42 H 10.992791 12.211382 13.901727 11.576808 9.474458 43 H 9.606770 11.093493 13.060349 11.493207 9.188438 44 H 5.523691 6.714042 8.682938 7.989961 5.784035 45 H 4.824737 5.494448 7.201999 6.325252 4.279290 46 H 5.801810 6.805596 8.361165 6.284953 3.967237 47 H 5.430283 6.940057 8.820095 7.494117 5.126298 48 H 6.718561 8.074001 9.858518 7.989584 5.623342 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653857 6.242870 4.712691 0.000000 45 H 4.477377 7.181868 6.118684 1.767529 0.000000 46 H 3.373976 6.437823 6.188004 4.650856 4.329038 47 H 4.722751 6.817268 6.074887 4.768518 4.904863 48 H 3.317558 5.104878 4.705938 4.427622 4.775501 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390043 0.0703935 0.0657190 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4044140528 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3645689044 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000008 -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= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1483. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 3558 3309. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1483. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3558 3309. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000089 0.000004311 0.000001542 2 9 0.000002336 0.000003528 0.000001679 3 9 -0.000001776 -0.000001419 -0.000000779 4 8 -0.000000685 -0.000001019 -0.000000429 5 7 0.000003702 -0.000001060 0.000000452 6 7 0.000003547 -0.000002833 -0.000000312 7 7 0.000006045 -0.000002292 0.000000215 8 7 -0.000001267 0.000000943 -0.000000039 9 7 -0.000003331 -0.000006267 -0.000002797 10 6 0.000004713 -0.000003563 -0.000000417 11 6 0.000005107 -0.000000690 0.000000697 12 6 0.000002538 0.000000414 0.000000570 13 6 0.000000171 0.000000880 0.000000377 14 6 -0.000000776 0.000002557 0.000000660 15 6 -0.000003030 0.000002776 0.000000463 16 6 -0.000000524 0.000002280 0.000000895 17 6 -0.000000497 0.000003041 0.000000986 18 6 -0.000001050 0.000001181 -0.000000117 19 6 -0.000002775 -0.000005106 -0.000002169 20 6 -0.000001436 -0.000000472 -0.000000322 21 6 -0.000000985 -0.000000416 -0.000000180 22 6 -0.000001356 -0.000001883 -0.000000915 23 6 -0.000002456 -0.000003469 -0.000001581 24 6 -0.000002969 -0.000003571 -0.000001762 25 6 -0.000002279 -0.000002116 -0.000001201 26 6 0.000000358 0.000000750 0.000000434 27 6 -0.000000659 -0.000000439 -0.000000335 28 6 -0.000000806 -0.000000125 -0.000000230 29 6 0.000000334 0.000001192 0.000000484 30 6 0.000001376 0.000002494 0.000001025 31 6 0.000001251 0.000002413 0.000000941 32 1 0.000005133 -0.000005162 -0.000000831 33 1 0.000005324 0.000000885 0.000001190 34 1 -0.000001042 -0.000000896 -0.000000544 35 1 -0.000000038 0.000003824 0.000001289 36 1 -0.000000100 0.000003463 0.000001171 37 1 -0.000000169 0.000000854 0.000000232 38 1 -0.000001001 -0.000001841 -0.000000813 39 1 -0.000003681 -0.000004808 -0.000002280 40 1 -0.000002897 -0.000002109 -0.000001192 41 1 -0.000001564 -0.000001502 -0.000000767 42 1 0.000000272 0.000001328 0.000000531 43 1 0.000002181 0.000003628 0.000001648 44 1 0.000003168 0.000001865 0.000001188 45 1 0.000002366 -0.000000032 0.000000390 46 1 -0.000003827 0.000001492 -0.000000175 47 1 -0.000003782 0.000004054 0.000000700 48 1 -0.000003076 0.000002937 0.000000428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006267 RMS 0.000002237 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 0.000000060 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 52 DE= -3.50D-11 DEPred=-2.36D-11 R= 1.48D+00 Trust test= 1.48D+00 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00213 0.00270 0.00294 0.00347 0.00610 Eigenvalues --- 0.00859 0.01134 0.01368 0.01688 0.01786 Eigenvalues --- 0.01840 0.01882 0.01924 0.02110 0.02122 Eigenvalues --- 0.02183 0.02193 0.02228 0.02237 0.02242 Eigenvalues --- 0.02248 0.02256 0.02269 0.02275 0.02282 Eigenvalues --- 0.02298 0.02311 0.02318 0.02325 0.02539 Eigenvalues --- 0.02645 0.02724 0.02923 0.03863 0.04568 Eigenvalues --- 0.04969 0.05077 0.05374 0.05444 0.05625 Eigenvalues --- 0.05704 0.05901 0.06090 0.06511 0.06837 Eigenvalues --- 0.07456 0.08034 0.08313 0.09623 0.12804 Eigenvalues --- 0.15444 0.15769 0.15806 0.15902 0.15978 Eigenvalues --- 0.15999 0.16000 0.16002 0.16003 0.16007 Eigenvalues --- 0.16047 0.16071 0.16255 0.16823 0.17349 Eigenvalues --- 0.19032 0.19336 0.20623 0.22046 0.22164 Eigenvalues --- 0.22830 0.22942 0.23144 0.23873 0.23932 Eigenvalues --- 0.24424 0.24579 0.24612 0.24991 0.25006 Eigenvalues --- 0.25204 0.25591 0.25787 0.26050 0.26945 Eigenvalues --- 0.29464 0.29872 0.30850 0.31403 0.32382 Eigenvalues --- 0.33395 0.34272 0.34682 0.34947 0.35031 Eigenvalues --- 0.35096 0.35157 0.35319 0.35839 0.35947 Eigenvalues --- 0.35954 0.35991 0.36025 0.36080 0.36172 Eigenvalues --- 0.36379 0.36473 0.36522 0.36861 0.38064 Eigenvalues --- 0.39287 0.40483 0.41483 0.42381 0.42921 Eigenvalues --- 0.43241 0.43908 0.46104 0.46222 0.46709 Eigenvalues --- 0.47202 0.47563 0.47614 0.48092 0.48416 Eigenvalues --- 0.48853 0.49285 0.50153 0.52190 0.52891 Eigenvalues --- 0.53289 0.53735 0.54693 0.55890 0.60218 Eigenvalues --- 0.63776 0.67324 1.28620 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-7.16144185D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12601141D-03 Quartic linear search produced a step of -0.20499. Iteration 1 RMS(Cart)= 0.00001129 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 -0.00000 0.00000 0.00000 3.27244 R2 3.23561 -0.00000 0.00000 -0.00000 0.00000 3.23561 R3 2.56298 0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 -0.00000 -0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 0.00000 -0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 -0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 -0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 -0.00000 -0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 -0.00000 -0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 -0.00000 -0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 -0.00000 0.00000 0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 -0.00000 -0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 -0.00000 -0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 -0.00000 -0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 -0.00000 -0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 -0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 -0.00000 -0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 0.00000 -0.00000 0.00000 -0.00000 2.88948 R24 2.83372 0.00000 -0.00000 0.00000 0.00000 2.83372 R25 2.05928 0.00000 -0.00000 0.00000 0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 -0.00000 0.00000 0.00000 2.05681 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 0.00000 -0.00000 0.00000 0.00000 2.58387 R30 2.03352 -0.00000 0.00000 -0.00000 0.00000 2.03352 R31 2.77055 0.00000 -0.00000 0.00000 0.00000 2.77055 R32 2.69709 0.00000 -0.00000 0.00000 0.00000 2.69709 R33 2.64321 0.00000 -0.00000 0.00000 0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 0.00000 0.00000 -0.00000 0.00000 2.60992 R36 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 -0.00000 -0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 -0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 -0.00000 -0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 -0.00000 -0.00000 0.00000 0.00000 2.04143 R42 2.04029 -0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 0.00000 -0.00000 0.00000 0.00000 2.61249 R46 2.03735 0.00000 -0.00000 0.00000 0.00000 2.03735 R47 2.61198 -0.00000 -0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 -0.00000 -0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 -0.00000 -0.00000 0.00000 -0.00000 2.04062 A1 1.56190 -0.00000 -0.00000 -0.00000 -0.00000 1.56190 A2 1.85595 -0.00000 0.00000 -0.00000 -0.00000 1.85595 A3 1.91577 -0.00000 -0.00000 -0.00000 -0.00000 1.91577 A4 2.12652 -0.00000 -0.00000 -0.00000 -0.00000 2.12652 A5 2.23828 0.00000 0.00000 0.00000 0.00000 2.23828 A6 1.78433 0.00000 -0.00000 0.00000 0.00000 1.78433 A7 1.78512 -0.00000 -0.00000 -0.00000 -0.00000 1.78512 A8 1.95843 -0.00000 -0.00000 -0.00000 -0.00000 1.95843 A9 2.01205 0.00000 0.00000 0.00000 0.00000 2.01205 A10 2.12104 -0.00000 -0.00000 -0.00000 -0.00000 2.12104 A11 2.15007 -0.00000 -0.00000 -0.00000 -0.00000 2.15007 A12 1.92748 0.00000 0.00000 0.00000 0.00000 1.92748 A13 2.13866 0.00000 -0.00000 0.00000 0.00000 2.13866 A14 2.21698 -0.00000 0.00000 -0.00000 -0.00000 2.21698 A15 1.97194 0.00000 0.00000 0.00000 0.00000 1.97194 A16 1.87898 -0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.88470 -0.00000 -0.00000 0.00000 0.00000 1.88470 A18 1.93174 -0.00000 -0.00000 -0.00000 -0.00000 1.93174 A19 1.89592 -0.00000 -0.00000 0.00000 0.00000 1.89592 A20 1.89888 0.00000 0.00000 -0.00000 0.00000 1.89888 A21 1.91452 0.00000 -0.00000 0.00000 0.00000 1.91452 A22 1.92787 0.00000 0.00000 0.00000 0.00000 1.92787 A23 1.86674 -0.00000 -0.00000 -0.00000 -0.00000 1.86674 A24 1.90100 -0.00000 -0.00000 -0.00000 -0.00000 1.90099 A25 1.93940 0.00000 0.00000 -0.00000 -0.00000 1.93940 A26 1.91438 0.00000 0.00000 0.00000 0.00000 1.91438 A27 1.94144 0.00000 0.00000 0.00000 0.00000 1.94144 A28 1.91691 -0.00000 -0.00000 -0.00000 -0.00000 1.91691 A29 1.87947 -0.00000 -0.00000 -0.00000 -0.00000 1.87947 A30 1.91619 -0.00000 0.00000 0.00000 0.00000 1.91619 A31 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A32 1.89700 0.00000 0.00000 -0.00000 0.00000 1.89700 A33 1.91786 0.00000 0.00000 -0.00000 0.00000 1.91786 A34 1.92685 0.00000 -0.00000 0.00000 0.00000 1.92685 A35 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A36 1.89886 -0.00000 -0.00000 -0.00000 -0.00000 1.89886 A37 1.89673 -0.00000 -0.00000 -0.00000 -0.00000 1.89673 A38 1.89439 -0.00000 0.00000 -0.00000 -0.00000 1.89439 A39 1.98566 0.00000 0.00000 0.00000 0.00000 1.98566 A40 2.14988 0.00000 0.00000 -0.00000 0.00000 2.14988 A41 2.14761 -0.00000 -0.00000 -0.00000 -0.00000 2.14761 A42 1.92937 -0.00000 -0.00000 -0.00000 -0.00000 1.92937 A43 2.10588 0.00000 0.00000 0.00000 0.00000 2.10588 A44 2.24780 -0.00000 -0.00000 -0.00000 -0.00000 2.24780 A45 1.98937 0.00000 0.00000 0.00000 0.00000 1.98937 A46 2.08545 0.00000 -0.00000 0.00000 -0.00000 2.08545 A47 2.20833 -0.00000 -0.00000 -0.00000 -0.00000 2.20833 A48 2.11579 0.00000 0.00000 -0.00000 -0.00000 2.11579 A49 2.09186 0.00000 -0.00000 0.00000 -0.00000 2.09186 A50 2.07553 -0.00000 0.00000 0.00000 0.00000 2.07553 A51 2.10838 -0.00000 -0.00000 -0.00000 -0.00000 2.10838 A52 2.09833 -0.00000 -0.00000 -0.00000 -0.00000 2.09833 A53 2.07639 0.00000 0.00000 0.00000 0.00000 2.07639 A54 2.09019 0.00000 -0.00000 0.00000 -0.00000 2.09019 A55 2.10031 -0.00000 0.00000 0.00000 0.00000 2.10031 A56 2.09266 -0.00000 0.00000 -0.00000 -0.00000 2.09266 A57 2.09374 0.00000 -0.00000 0.00000 0.00000 2.09374 A58 2.09549 -0.00000 -0.00000 -0.00000 -0.00000 2.09549 A59 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A60 2.09020 0.00000 -0.00000 0.00000 0.00000 2.09020 A61 2.09272 -0.00000 -0.00000 -0.00000 -0.00000 2.09272 A62 2.10026 -0.00000 0.00000 0.00000 0.00000 2.10026 A63 2.10810 -0.00000 -0.00000 -0.00000 -0.00000 2.10810 A64 2.08179 -0.00000 -0.00000 -0.00000 -0.00000 2.08179 A65 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A66 2.10319 0.00000 -0.00000 0.00000 0.00000 2.10319 A67 2.13501 -0.00000 0.00000 -0.00000 -0.00000 2.13501 A68 2.04497 -0.00000 -0.00000 0.00000 0.00000 2.04497 A69 2.08945 -0.00000 -0.00000 -0.00000 -0.00000 2.08945 A70 2.09013 -0.00000 -0.00000 -0.00000 -0.00000 2.09013 A71 2.10361 0.00000 0.00000 0.00000 0.00000 2.10361 A72 2.06888 -0.00000 -0.00000 -0.00000 -0.00000 2.06888 A73 2.07449 -0.00000 -0.00000 -0.00000 -0.00000 2.07449 A74 2.13982 0.00000 0.00000 0.00000 0.00000 2.13982 A75 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 A76 2.09924 -0.00000 -0.00000 -0.00000 -0.00000 2.09924 A77 2.12099 -0.00000 0.00000 -0.00000 0.00000 2.12099 A78 2.07770 -0.00000 0.00000 -0.00000 -0.00000 2.07770 A79 2.12204 0.00000 0.00000 0.00000 0.00000 2.12204 A80 2.08344 -0.00000 -0.00000 -0.00000 -0.00000 2.08344 A81 2.07417 -0.00000 0.00000 -0.00000 -0.00000 2.07417 A82 2.05734 0.00000 -0.00000 0.00000 0.00000 2.05734 A83 2.15148 -0.00000 -0.00000 -0.00000 -0.00000 2.15148 A84 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00036 0.00000 0.00000 0.00000 0.00000 0.00037 D2 3.13328 0.00000 0.00000 0.00000 0.00000 3.13328 D3 0.00539 -0.00000 -0.00000 -0.00000 -0.00000 0.00539 D4 -3.11981 -0.00000 0.00000 -0.00000 0.00000 -3.11981 D5 1.23304 -0.00000 0.00000 -0.00000 0.00000 1.23304 D6 -0.86261 0.00000 0.00000 -0.00000 0.00000 -0.86261 D7 -2.94506 -0.00000 0.00000 -0.00000 0.00000 -2.94506 D8 0.00640 -0.00000 0.00000 -0.00000 -0.00000 0.00640 D9 3.07635 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.187459D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901850 8.101452 6.704196 2 9 0 -1.704615 11.027374 3.033254 3 9 0 2.317910 9.179431 -0.077780 4 8 0 1.178723 8.316893 4.486443 5 7 0 1.080411 11.284850 4.982745 6 7 0 2.363003 11.070263 5.339843 7 7 0 2.165387 13.019801 4.214702 8 7 0 -0.479054 7.325832 6.511564 9 7 0 3.573596 4.012796 12.031507 10 6 0 2.969518 12.137791 4.858337 11 6 0 0.983840 12.443669 4.310768 12 6 0 0.046637 10.313041 5.239233 13 6 0 0.063800 9.133617 4.237088 14 6 0 -1.256569 8.316977 4.394171 15 6 0 -1.258407 7.086951 3.485865 16 6 0 -1.425896 7.893479 5.822668 17 6 0 -2.170092 7.374638 8.070923 18 6 0 -0.876436 7.028207 7.795199 19 6 0 2.818881 4.524008 11.315299 20 6 0 0.069647 6.386336 8.713031 21 6 0 -0.206018 6.278544 10.080081 22 6 0 0.689017 5.667110 10.935958 23 6 0 1.889063 5.153230 10.434093 24 6 0 2.177885 5.258832 9.071008 25 6 0 1.273052 5.869988 8.223230 26 6 0 0.190196 9.631055 2.809689 27 6 0 1.219909 9.176774 1.992219 28 6 0 1.314252 9.633875 0.690917 29 6 0 0.417202 10.536737 0.151825 30 6 0 -0.612056 11.000293 0.959355 31 6 0 -0.703509 10.541404 2.257956 32 1 0 4.029072 12.287918 4.982840 33 1 0 0.047264 12.817225 3.931583 34 1 0 1.001543 7.861352 5.326689 35 1 0 -2.084780 8.971406 4.123445 36 1 0 -2.727167 7.231264 8.980363 37 1 0 -1.121378 6.686694 10.484301 38 1 0 0.469713 5.590257 11.990837 39 1 0 3.104918 4.861052 8.684508 40 1 0 1.490060 5.946678 7.168372 41 1 0 1.939313 8.473065 2.378986 42 1 0 0.526704 10.869007 -0.869541 43 1 0 -1.338833 11.711836 0.596628 44 1 0 -0.907921 10.830792 5.206132 45 1 0 0.197139 9.919339 6.241630 46 1 0 -0.406030 6.452283 3.720461 47 1 0 -2.172347 6.512846 3.626478 48 1 0 -1.194055 7.384750 2.440859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844606 0.000000 3 F 8.625725 5.410557 0.000000 4 O 4.649292 4.215697 4.782661 0.000000 5 N 5.381061 3.409279 5.618995 3.010772 0.000000 6 N 6.196288 4.676292 5.738285 3.116386 1.348558 7 N 7.487632 4.510266 5.761693 4.812972 2.185662 8 N 2.551202 5.225136 7.394476 2.798489 4.521397 9 N 9.328920 12.571093 13.225192 9.010475 10.429946 10 C 7.360176 5.139209 5.791523 4.236097 2.076466 11 C 6.299360 3.296320 5.629773 4.135109 1.343035 12 C 3.966210 2.905770 5.891891 2.415144 1.441834 13 C 3.993378 2.857065 4.868387 1.404375 2.493453 14 C 2.844225 3.065794 5.789565 2.437040 3.823109 15 C 3.753368 3.991352 5.465170 2.907493 5.033197 16 C 1.731700 4.204737 7.105282 2.957840 4.299818 17 C 1.712212 6.239973 9.476328 4.995087 5.949148 18 C 2.538591 6.273383 8.764440 4.102713 5.464261 19 C 8.172340 11.460718 12.317718 7.981815 9.425099 20 C 3.975781 7.546331 9.493914 4.777148 6.239560 21 C 4.689041 8.628729 10.861284 6.112378 7.259533 22 C 6.060376 9.844523 11.674421 6.989807 8.194689 23 C 6.749592 10.109032 11.264710 6.774060 8.244263 24 C 6.283788 9.208928 9.954447 5.600740 7.364185 25 C 4.971590 7.899430 8.997272 4.467642 6.313365 26 C 5.202655 2.364317 3.615052 2.348555 2.872228 27 C 6.352003 3.614043 2.343183 2.638607 3.661515 28 C 7.502224 4.067178 1.343407 4.019805 4.604367 29 C 7.738235 3.611850 2.346847 4.929152 4.933286 30 C 6.830054 2.344243 3.602206 4.779945 4.374138 31 C 5.527669 1.356269 4.054578 3.668433 3.340593 32 H 8.278118 6.185872 6.180667 4.913242 3.114602 33 H 6.214754 2.660760 5.870636 4.673442 2.126149 34 H 4.146282 4.754664 5.716506 0.972072 3.441635 35 H 2.843361 2.357975 6.089108 3.348224 4.013583 36 H 2.443088 7.129108 10.549792 6.052263 6.849099 37 H 4.411442 8.642903 11.384199 6.627391 7.500535 38 H 6.754414 10.701787 12.725939 8.015807 9.050673 39 H 7.106552 9.648409 9.800278 5.768605 7.685495 40 H 4.913999 7.288252 7.977640 3.592714 5.782807 41 H 6.502491 4.497863 2.584180 2.245943 3.927265 42 H 8.762182 4.498407 2.586498 5.968666 5.893112 43 H 7.265004 2.557231 4.498852 5.744074 5.027234 44 H 3.697195 2.322664 6.407238 3.345404 2.051715 45 H 3.622487 3.890769 6.706718 2.571385 2.056594 46 H 4.225109 4.805209 5.411452 2.564164 5.211196 47 H 3.539519 4.577297 6.402703 3.901768 5.932277 48 H 4.648254 3.725629 4.679563 3.268544 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844686 6.685052 0.000000 9 N 9.800599 12.008814 7.607231 0.000000 10 C 1.318834 1.356036 6.146605 10.855175 0.000000 11 C 2.201665 1.318032 5.759845 11.721615 2.082380 12 C 2.439070 3.586825 3.289163 9.912997 3.466703 13 C 3.202031 4.418099 2.955675 9.964660 4.225425 14 C 4.645017 5.818810 2.463788 10.009265 5.716108 15 C 5.693735 6.888561 3.133577 10.287209 6.728300 16 C 4.967981 6.462356 1.301272 8.865907 6.185772 17 C 6.454874 8.095349 2.300780 7.744557 7.708691 18 C 5.732448 7.613924 1.376304 6.844107 7.037355 19 C 8.875098 11.091620 6.465483 1.159261 9.984225 20 C 6.211042 8.284319 2.455643 5.378070 7.506473 21 C 7.213203 9.245041 3.729032 4.819456 8.466488 22 C 7.956934 10.070601 4.867341 3.501111 9.165581 23 C 7.822231 10.031955 5.070939 2.586498 9.002252 24 C 6.908588 9.155135 4.228778 3.502167 8.105144 25 C 6.045228 8.245264 2.849414 4.821269 7.313403 26 C 3.632367 4.166418 4.412009 11.316102 4.266768 27 C 4.012300 4.538966 5.170777 11.532295 4.476984 28 C 4.977510 4.960443 6.513289 12.857300 5.135844 29 C 5.566536 5.072349 7.180492 13.915872 5.588287 30 C 5.295710 4.731795 6.659307 13.745448 5.415130 31 C 4.379636 4.266365 5.336990 12.507544 4.775098 32 H 2.094259 2.144530 6.876227 10.879743 1.077355 33 H 3.224549 2.146541 6.090049 12.472439 3.140075 34 H 3.485808 5.403762 1.970502 8.147480 4.730773 35 H 5.066320 5.870413 3.315024 10.915241 6.009325 36 H 7.341740 8.952976 3.340348 7.705039 8.574225 37 H 7.604081 9.498365 4.074766 5.620174 8.837497 38 H 8.823307 10.887686 5.825360 3.481972 9.999589 39 H 7.091651 9.350244 4.862271 3.484481 8.222460 40 H 5.509689 7.694758 2.492163 5.633037 6.771628 41 H 3.961265 4.908540 4.923702 10.758069 4.542986 42 H 6.478344 5.758535 8.249021 14.924082 6.354978 43 H 6.050892 5.203921 7.413684 14.634331 6.074989 44 H 3.282403 3.901271 3.764681 10.637425 4.106548 45 H 2.613200 4.194675 2.693766 8.933666 3.810658 46 H 5.622782 7.070272 2.925522 9.532157 6.709254 47 H 6.653951 7.842347 3.442660 10.483827 7.719861 48 H 5.885557 6.796041 4.133441 11.228585 6.765422 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436328 1.547783 0.000000 14 C 4.696379 2.529180 1.560432 0.000000 15 C 5.865370 3.896806 2.549785 1.529047 0.000000 16 C 5.366274 2.891890 2.504236 1.499542 2.477738 17 C 7.055574 4.643982 4.773109 3.903976 4.683661 18 C 6.702919 4.263234 4.239923 3.656832 4.326628 19 C 10.730884 8.838372 8.884821 8.882451 9.192007 20 C 7.543669 5.242787 5.251823 4.913123 5.438552 21 C 8.526987 6.306728 6.508826 6.130942 6.726420 22 C 9.481657 7.379025 7.568515 7.321344 7.830216 23 C 9.563736 7.550150 7.588013 7.508992 7.869163 24 C 8.701006 6.691020 6.545998 6.559004 6.807638 25 C 7.655344 5.490816 5.291776 5.200811 5.507442 26 C 3.285408 2.527528 1.516868 2.516051 3.004685 27 C 4.012979 3.634663 2.525448 3.555498 3.569368 28 C 4.594283 4.770251 3.793312 4.696534 4.573525 29 C 4.610236 5.105789 4.333937 5.072114 5.081783 30 C 3.982736 4.384466 3.832074 4.406080 4.702688 31 C 3.267996 3.082674 2.547075 3.133268 3.707954 32 H 3.122398 4.452602 5.121440 6.637236 7.566269 33 H 1.077265 2.825046 3.696292 4.708099 5.894021 34 H 4.693617 2.632542 1.919701 2.485208 3.015908 35 H 4.637686 2.754615 2.157689 1.089726 2.154199 36 H 7.921229 5.584568 5.822981 4.937064 5.689252 37 H 8.699840 6.482700 6.813204 6.306012 7.011212 38 H 10.306165 8.250324 8.534682 8.253750 8.806874 39 H 9.006922 7.137730 6.876245 7.026591 7.142766 40 H 7.115691 4.987001 4.558862 4.567109 4.734464 41 H 4.517787 3.892139 2.721474 3.781401 3.656762 42 H 5.433611 6.152778 5.413272 6.115519 6.038222 43 H 4.441309 5.042810 4.676274 5.094425 5.453781 44 H 2.642311 1.086435 2.182589 2.664602 4.135034 45 H 3.274045 1.087406 2.157157 2.844984 4.211327 46 H 6.178746 4.173372 2.770775 2.157402 1.088295 47 H 6.753105 4.686828 3.498805 2.163998 1.088418 48 H 5.816567 4.236166 2.804848 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716247 6.598630 5.684847 0.000000 20 C 3.586409 2.530904 1.466113 4.218810 0.000000 21 C 4.713988 3.015912 2.496426 3.708662 1.398727 22 C 5.964504 4.393015 3.763987 2.446815 2.417087 23 C 6.305804 5.195764 4.257616 1.427237 2.791573 24 C 5.520898 4.937783 3.753299 2.446975 2.417453 25 C 4.140234 3.760639 2.478907 3.709736 1.398107 26 C 3.835227 6.192169 5.724319 10.263397 6.737372 27 C 4.829024 7.189606 6.533420 10.541573 7.367426 28 C 6.072253 8.468134 7.877782 11.884955 8.743561 29 C 6.522444 8.910952 8.509080 12.905198 9.520550 30 C 5.828074 8.133096 7.910507 12.686969 9.048359 31 C 4.498947 6.780107 6.559994 11.430300 7.715591 32 H 7.055004 8.491537 7.722560 10.091725 8.026209 33 H 5.476283 7.188362 7.020931 11.444587 8.013680 34 H 2.477799 4.222200 3.211616 7.092534 3.809385 35 H 2.117408 4.259053 4.326419 9.774867 5.691085 36 H 3.478919 1.076091 2.207046 6.598470 2.933861 37 H 4.824924 2.719828 2.721746 4.570932 2.155494 38 H 6.851604 5.051565 4.634997 2.666802 3.396735 39 H 6.157435 5.875400 4.619373 2.667673 3.397083 40 H 3.755496 4.031176 2.676363 4.581131 2.144025 41 H 4.849690 7.105764 6.273071 9.809505 6.926053 42 H 7.579714 9.970718 9.581141 13.927793 10.589094 43 H 6.472938 8.681438 8.600559 13.558812 9.809218 44 H 3.045689 4.663164 4.600425 9.538684 5.745186 45 H 2.629425 3.927543 3.453228 7.856542 4.313489 46 H 2.745259 4.784263 4.142036 8.473480 5.015613 47 H 2.699368 4.527227 4.395818 9.380075 5.560177 48 H 3.427709 5.714050 5.375590 10.151020 6.475640 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782291 2.404397 1.382375 0.000000 26 C 8.015917 9.055271 9.003811 7.891220 6.680167 27 C 8.708991 9.622372 9.375603 8.147223 7.054301 28 C 10.085924 11.003954 10.739464 9.492775 8.420468 29 C 10.820854 11.835737 11.699298 10.512284 9.362618 30 C 10.278493 11.387196 11.411153 10.322163 9.090520 31 C 8.922170 10.050154 10.129318 9.089866 7.830289 32 H 8.945973 9.509505 9.230362 8.339548 7.699715 33 H 8.979004 10.029818 10.218203 9.385229 8.257414 34 H 5.153467 6.031274 5.848692 4.709226 3.525507 35 H 6.801674 8.063663 8.378197 7.512117 6.140202 36 H 2.910884 4.235710 5.266985 5.287554 4.292793 37 H 1.080678 2.126282 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398984 3.862443 39 H 3.862538 3.399313 2.150517 1.080279 2.141602 40 H 3.385980 3.861933 3.384331 2.136880 1.079676 41 H 8.290068 9.091666 8.712553 7.427743 6.432348 42 H 11.895522 12.901778 12.739634 11.533211 10.403159 43 H 10.988167 12.147124 12.256034 11.217115 9.955612 44 H 6.706043 7.876847 8.209106 7.450248 6.202347 45 H 5.305811 6.352961 6.569259 5.800781 4.634822 46 H 6.365136 7.340233 7.213033 6.060470 4.840797 47 H 6.750581 7.895009 8.042838 7.080958 5.780500 48 H 7.781878 8.869214 8.853084 7.736174 6.466602 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380329 32 H 5.149609 5.149216 5.730165 6.280998 6.275864 33 H 3.380940 4.288253 4.716026 4.429904 3.545431 34 H 3.182047 3.591199 4.972928 5.854772 5.615181 35 H 2.708617 3.937673 4.875913 4.948124 4.036925 36 H 7.235139 8.258243 9.529981 9.937620 9.111304 37 H 8.324011 9.154102 10.513256 11.133289 10.468579 38 H 10.034922 10.648862 12.031304 12.830925 12.334193 39 H 8.109379 8.183242 9.480707 10.594522 10.544389 40 H 5.853409 6.107296 7.455451 8.452905 8.277065 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896234 4.194362 5.172798 5.233396 4.260444 45 H 3.444034 4.433391 5.669201 6.124976 5.452126 46 H 3.359998 3.612942 4.718054 5.485949 5.324523 47 H 3.996496 4.612452 5.524012 5.913601 5.448416 48 H 2.664221 3.039712 3.796375 4.215548 3.950408 31 32 33 34 35 31 C 0.000000 32 H 5.733465 0.000000 33 H 2.923020 4.152119 0.000000 34 H 4.416674 5.373886 5.236186 0.000000 35 H 2.802294 7.008352 4.401448 3.493624 0.000000 36 H 7.761636 9.337918 8.024376 5.258291 5.199079 37 H 9.094293 9.389724 9.049157 5.699788 6.827046 38 H 10.982681 10.326651 10.833240 7.060565 8.936077 39 H 9.384619 8.349536 9.759109 4.970003 8.039357 40 H 7.073574 7.171782 7.730645 2.701189 5.585700 41 H 3.358152 5.069541 4.986194 3.153182 4.414159 42 H 3.376682 6.966365 5.203480 6.903964 5.945640 43 H 2.129215 6.955941 3.776914 6.532769 4.528226 44 H 2.969389 5.152375 2.546128 3.532444 2.452453 45 H 4.131318 4.677438 3.708978 2.391546 3.254602 46 H 4.352968 7.437632 6.384554 2.558653 3.053945 47 H 4.501069 8.581886 6.690662 3.844836 2.509813 48 H 3.199774 7.601564 5.768441 3.657297 2.478299 36 37 38 39 40 36 H 0.000000 37 H 2.266483 0.000000 38 H 4.687845 2.450182 0.000000 39 H 6.302273 4.943056 4.290438 0.000000 40 H 4.766390 4.285163 4.942096 2.466782 0.000000 41 H 8.179015 8.846190 10.141892 7.359679 5.433478 42 H 10.992792 12.211374 13.901718 11.576811 9.474462 43 H 9.606770 11.093486 13.060343 11.493214 9.188444 44 H 5.523684 6.714029 8.682932 7.989979 5.784053 45 H 4.824725 5.494428 7.201988 6.325274 4.279314 46 H 5.801815 6.805601 8.361168 6.284945 3.967226 47 H 5.430289 6.940065 8.820100 7.494105 5.126284 48 H 6.718565 8.074004 9.858520 7.989579 5.623336 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653856 6.242869 4.712691 0.000000 45 H 4.477376 7.181868 6.118684 1.767529 0.000000 46 H 3.373981 6.437822 6.188001 4.650855 4.329039 47 H 4.722757 6.817272 6.074886 4.768516 4.904862 48 H 3.317567 5.104880 4.705935 4.427620 4.775502 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390042 0.0703935 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4045155543 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3646704053 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.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= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 3446 3304. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1365 9. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000036 0.000004456 0.000001504 2 9 0.000002416 0.000003525 0.000001602 3 9 -0.000001735 -0.000001447 -0.000000827 4 8 -0.000000720 -0.000000924 -0.000000451 5 7 0.000003728 -0.000000814 0.000000314 6 7 0.000003654 -0.000002898 -0.000000292 7 7 0.000005768 -0.000002349 0.000000229 8 7 -0.000001216 0.000000856 0.000000157 9 7 -0.000003214 -0.000006330 -0.000002687 10 6 0.000004885 -0.000003635 -0.000000312 11 6 0.000004991 -0.000000664 0.000000632 12 6 0.000002474 0.000000457 0.000000585 13 6 0.000000203 0.000000730 0.000000233 14 6 -0.000000829 0.000002552 0.000000702 15 6 -0.000002979 0.000002840 0.000000452 16 6 -0.000000766 0.000002399 0.000000623 17 6 -0.000000398 0.000002815 0.000000849 18 6 -0.000000904 0.000001171 0.000000316 19 6 -0.000002944 -0.000004993 -0.000002318 20 6 -0.000001501 -0.000000458 -0.000000396 21 6 -0.000000945 -0.000000318 -0.000000379 22 6 -0.000001404 -0.000001943 -0.000000906 23 6 -0.000002360 -0.000003520 -0.000001574 24 6 -0.000002896 -0.000003548 -0.000001708 25 6 -0.000002531 -0.000002091 -0.000001137 26 6 0.000000288 0.000000868 0.000000322 27 6 -0.000000765 -0.000000390 -0.000000240 28 6 -0.000000754 -0.000000181 -0.000000150 29 6 0.000000295 0.000001233 0.000000456 30 6 0.000001320 0.000002512 0.000001136 31 6 0.000001305 0.000002334 0.000001016 32 1 0.000005168 -0.000005176 -0.000000851 33 1 0.000005435 0.000000807 0.000001251 34 1 -0.000001026 -0.000000968 -0.000000502 35 1 -0.000000044 0.000003737 0.000001284 36 1 -0.000000129 0.000003453 0.000001159 37 1 -0.000000165 0.000000805 0.000000244 38 1 -0.000001018 -0.000001859 -0.000000803 39 1 -0.000003666 -0.000004778 -0.000002279 40 1 -0.000002849 -0.000002073 -0.000001219 41 1 -0.000001589 -0.000001508 -0.000000802 42 1 0.000000272 0.000001337 0.000000487 43 1 0.000002193 0.000003632 0.000001628 44 1 0.000003178 0.000001867 0.000001213 45 1 0.000002390 -0.000000024 0.000000431 46 1 -0.000003800 0.000001481 -0.000000151 47 1 -0.000003773 0.000004068 0.000000699 48 1 -0.000003081 0.000002956 0.000000460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006330 RMS 0.000002236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000089 RMS 0.000000025 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 53 DE= 4.55D-12 DEPred=-1.19D-11 R=-3.83D-01 Trust test=-3.83D-01 RLast= 2.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00215 0.00239 0.00299 0.00345 0.00614 Eigenvalues --- 0.00859 0.01132 0.01369 0.01688 0.01788 Eigenvalues --- 0.01841 0.01885 0.01924 0.02110 0.02122 Eigenvalues --- 0.02183 0.02193 0.02228 0.02237 0.02242 Eigenvalues --- 0.02248 0.02256 0.02269 0.02276 0.02282 Eigenvalues --- 0.02297 0.02311 0.02317 0.02324 0.02539 Eigenvalues --- 0.02648 0.02726 0.02917 0.03865 0.04574 Eigenvalues --- 0.04970 0.05104 0.05373 0.05448 0.05623 Eigenvalues --- 0.05704 0.05891 0.06124 0.06512 0.06872 Eigenvalues --- 0.07459 0.08155 0.08362 0.09627 0.12806 Eigenvalues --- 0.15465 0.15784 0.15803 0.15903 0.15978 Eigenvalues --- 0.15999 0.16000 0.16002 0.16003 0.16007 Eigenvalues --- 0.16048 0.16076 0.16252 0.16853 0.17344 Eigenvalues --- 0.19028 0.19330 0.20528 0.22049 0.22187 Eigenvalues --- 0.22834 0.22961 0.23134 0.23875 0.23929 Eigenvalues --- 0.24403 0.24601 0.24608 0.24988 0.25003 Eigenvalues --- 0.25210 0.25598 0.25807 0.26069 0.26937 Eigenvalues --- 0.29501 0.29876 0.30861 0.31427 0.32414 Eigenvalues --- 0.33366 0.34296 0.34719 0.34947 0.35031 Eigenvalues --- 0.35097 0.35171 0.35324 0.35839 0.35945 Eigenvalues --- 0.35953 0.35991 0.36024 0.36082 0.36166 Eigenvalues --- 0.36380 0.36475 0.36551 0.36794 0.38075 Eigenvalues --- 0.39295 0.40491 0.41483 0.42375 0.42926 Eigenvalues --- 0.43285 0.43928 0.46114 0.46234 0.46725 Eigenvalues --- 0.47218 0.47564 0.47625 0.48104 0.48433 Eigenvalues --- 0.48856 0.49284 0.50167 0.52163 0.52831 Eigenvalues --- 0.53281 0.53739 0.54694 0.55934 0.60222 Eigenvalues --- 0.63770 0.67313 1.28629 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.07049099D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.15200246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001512 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 -0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65388 R6 1.83695 0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 -0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 -0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 0.00000 0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 -0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 -0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 -0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 -0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 -0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 -0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 -0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 -0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 -0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 -0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85595 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.530556D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901843 8.101467 6.704200 2 9 0 -1.704623 11.027368 3.033247 3 9 0 2.317914 9.179435 -0.077777 4 8 0 1.178726 8.316904 4.486447 5 7 0 1.080404 11.284856 4.982748 6 7 0 2.362992 11.070275 5.339863 7 7 0 2.165385 13.019802 4.214701 8 7 0 -0.479053 7.325829 6.511563 9 7 0 3.573591 4.012779 12.031500 10 6 0 2.969510 12.137800 4.858355 11 6 0 0.983839 12.443668 4.310758 12 6 0 0.046629 10.313047 5.239232 13 6 0 0.063799 9.133621 4.237088 14 6 0 -1.256566 8.316975 4.394170 15 6 0 -1.258393 7.086946 3.485869 16 6 0 -1.425893 7.893481 5.822668 17 6 0 -2.170086 7.374650 8.070926 18 6 0 -0.876433 7.028210 7.795200 19 6 0 2.818878 4.523994 11.315293 20 6 0 0.069649 6.386336 8.713030 21 6 0 -0.206006 6.278561 10.080084 22 6 0 0.689027 5.667122 10.935959 23 6 0 1.889061 5.153220 10.434089 24 6 0 2.177873 5.258805 9.071001 25 6 0 1.273042 5.869965 8.223224 26 6 0 0.190195 9.631058 2.809688 27 6 0 1.219910 9.176779 1.992221 28 6 0 1.314253 9.633877 0.690917 29 6 0 0.417199 10.536735 0.151823 30 6 0 -0.612061 11.000288 0.959350 31 6 0 -0.703514 10.541401 2.257952 32 1 0 4.029062 12.287931 4.982868 33 1 0 0.047266 12.817219 3.931559 34 1 0 1.001545 7.861359 5.326691 35 1 0 -2.084780 8.971398 4.123439 36 1 0 -2.727160 7.231280 8.980369 37 1 0 -1.121357 6.686730 10.484308 38 1 0 0.469730 5.590283 11.990841 39 1 0 3.104897 4.861009 8.684496 40 1 0 1.490042 5.946642 7.168364 41 1 0 1.939317 8.473074 2.378990 42 1 0 0.526702 10.869002 -0.869544 43 1 0 -1.338841 11.711826 0.596620 44 1 0 -0.907929 10.830797 5.206126 45 1 0 0.197127 9.919346 6.241629 46 1 0 -0.406016 6.452281 3.720473 47 1 0 -2.172332 6.512838 3.626477 48 1 0 -1.194035 7.384742 2.440862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844598 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649289 4.215698 4.782661 0.000000 5 N 5.381045 3.409285 5.618998 3.010768 0.000000 6 N 6.196267 4.676303 5.738304 3.116386 1.348558 7 N 7.487618 4.510276 5.761688 4.812961 2.185662 8 N 2.551202 5.225140 7.394476 2.798491 4.521401 9 N 9.328920 12.571101 13.225190 9.010477 10.429957 10 C 7.360158 5.139221 5.791537 4.236092 2.076466 11 C 6.299349 3.296326 5.629761 4.135098 1.343035 12 C 3.966195 2.905771 5.891892 2.415143 1.441834 13 C 3.993371 2.857066 4.868387 1.404375 2.493452 14 C 2.844226 3.065795 5.789564 2.437040 3.823110 15 C 3.753377 3.991355 5.465167 2.907491 5.033197 16 C 1.731700 4.204737 7.105281 2.957840 4.299816 17 C 1.712212 6.239969 9.476326 4.995085 5.949137 18 C 2.538591 6.273384 8.764438 4.102713 5.464259 19 C 8.172340 11.460725 12.317717 7.981817 9.425109 20 C 3.975781 7.546334 9.493913 4.777149 6.239562 21 C 4.689041 8.628727 10.861279 6.112373 7.259523 22 C 6.060376 9.844524 11.674416 6.989803 8.194683 23 C 6.749592 10.109038 11.264709 6.774063 8.244271 24 C 6.283787 9.208939 9.954450 5.600749 7.364206 25 C 4.971589 7.899440 8.997276 4.467652 6.313386 26 C 5.202650 2.364317 3.615052 2.348555 2.872231 27 C 6.352000 3.614043 2.343183 2.638607 3.661517 28 C 7.502221 4.067178 1.343407 4.019805 4.604371 29 C 7.738231 3.611850 2.346847 4.929152 4.933292 30 C 6.830049 2.344242 3.602206 4.779945 4.374145 31 C 5.527663 1.356269 4.054578 3.668433 3.340599 32 H 8.278098 6.185886 6.180688 4.913238 3.114602 33 H 6.214748 2.660760 5.870612 4.673429 2.126149 34 H 4.146278 4.754665 5.716504 0.972072 3.441634 35 H 2.843361 2.357976 6.089106 3.348225 4.013588 36 H 2.443089 7.129104 10.549790 6.052260 6.849086 37 H 4.411442 8.642896 11.384191 6.627381 7.500511 38 H 6.754415 10.701784 12.725931 8.015801 9.050660 39 H 7.106551 9.648424 9.800285 5.768619 7.685527 40 H 4.913997 7.288267 7.977649 3.592734 5.782840 41 H 6.502489 4.497863 2.584180 2.245943 3.927264 42 H 8.762178 4.498407 2.586498 5.968666 5.893119 43 H 7.264998 2.557231 4.498852 5.744075 5.027242 44 H 3.697183 2.322663 6.407237 3.345404 2.051715 45 H 3.622467 3.890769 6.706720 2.571386 2.056593 46 H 4.225115 4.805214 5.411457 2.564164 5.211196 47 H 3.539535 4.577297 6.402698 3.901768 5.932277 48 H 4.648264 3.725634 4.679556 3.268538 5.181230 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844686 6.685054 0.000000 9 N 9.800603 12.008824 7.607230 0.000000 10 C 1.318834 1.356036 6.146605 10.855179 0.000000 11 C 2.201665 1.318032 5.759850 11.721629 2.082381 12 C 2.439070 3.586825 3.289170 9.913010 3.466702 13 C 3.202036 4.418095 2.955678 9.964664 4.225426 14 C 4.645019 5.818809 2.463787 10.009263 5.716109 15 C 5.693737 6.888558 3.133570 10.287196 6.728300 16 C 4.967975 6.462353 1.301272 8.865906 6.185768 17 C 6.454855 8.095339 2.300780 7.744556 7.708675 18 C 5.732438 7.613921 1.376304 6.844106 7.037347 19 C 8.875100 11.091628 6.465482 1.159261 9.984227 20 C 6.211036 8.284320 2.455643 5.378069 7.506468 21 C 7.213180 9.245028 3.729031 4.819456 8.466466 22 C 7.956916 10.070593 4.867340 3.501111 9.165563 23 C 7.822231 10.031962 5.070938 2.586498 9.002253 24 C 6.908606 9.155155 4.228778 3.502167 8.105162 25 C 6.045245 8.245284 2.849415 4.821269 7.313420 26 C 3.632379 4.166416 4.412011 11.316105 4.266777 27 C 4.012315 4.538960 5.170778 11.532296 4.476993 28 C 4.977528 4.960440 6.513290 12.857300 5.135858 29 C 5.566555 5.072352 7.180493 13.915874 5.588304 30 C 5.295727 4.731802 6.659309 13.745453 5.415147 31 C 4.379651 4.266370 5.336992 12.507549 4.775111 32 H 2.094259 2.144530 6.876224 10.879743 1.077355 33 H 3.224549 2.146541 6.090056 12.472457 3.140075 34 H 3.485808 5.403756 1.970504 8.147482 4.730769 35 H 5.066325 5.870418 3.315025 10.915242 6.009330 36 H 7.341717 8.952964 3.340348 7.705038 8.574205 37 H 7.604043 9.498339 4.074765 5.620174 8.837461 38 H 8.823280 10.887669 5.825358 3.481972 9.999562 39 H 7.091684 9.350276 4.862272 3.484480 8.222493 40 H 5.509725 7.694790 2.492164 5.633037 6.771662 41 H 3.961278 4.908531 4.923702 10.758068 4.542991 42 H 6.478365 5.758539 8.249021 14.924084 6.354997 43 H 6.050910 5.203932 7.413686 14.634336 6.075008 44 H 3.282402 3.901272 3.764691 10.637440 4.106548 45 H 2.613196 4.194676 2.693773 8.933681 3.810656 46 H 5.622784 7.070268 2.925509 9.532136 6.709253 47 H 6.653953 7.842345 3.442654 10.483814 7.719862 48 H 5.885559 6.796036 4.133434 11.228568 6.765423 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436323 1.547783 0.000000 14 C 4.696379 2.529180 1.560433 0.000000 15 C 5.865366 3.896806 2.549785 1.529047 0.000000 16 C 5.366273 2.891889 2.504235 1.499542 2.477738 17 C 7.055569 4.643974 4.773105 3.903976 4.683664 18 C 6.702920 4.263235 4.239923 3.656832 4.326624 19 C 10.730896 8.838384 8.884825 8.882449 9.191994 20 C 7.543674 5.242792 5.251826 4.913122 5.438545 21 C 8.526981 6.306723 6.508822 6.130940 6.726416 22 C 9.481655 7.379024 7.568513 7.321342 7.830210 23 C 9.563747 7.550160 7.588017 7.508991 7.869151 24 C 8.701028 6.691040 6.546008 6.559003 6.807622 25 C 7.655365 5.490836 5.291786 5.200811 5.507426 26 C 3.285401 2.527529 1.516868 2.516051 3.004685 27 C 4.012968 3.634663 2.525448 3.555497 3.569367 28 C 4.594273 4.770252 3.793312 4.696533 4.573524 29 C 4.610230 5.105790 4.333937 5.072113 5.081783 30 C 3.982735 4.384467 3.832074 4.406080 4.702689 31 C 3.267995 3.082675 2.547075 3.133268 3.707956 32 H 3.122399 4.452602 5.121442 6.637238 7.566270 33 H 1.077265 2.825046 3.696283 4.708098 5.894015 34 H 4.693612 2.632544 1.919702 2.485206 3.015902 35 H 4.637690 2.754618 2.157689 1.089726 2.154199 36 H 7.921222 5.584559 5.822977 4.937064 5.689256 37 H 8.699822 6.482684 6.813195 6.306010 7.011212 38 H 10.306157 8.250318 8.534677 8.253748 8.806870 39 H 9.006953 7.137757 6.876259 7.026590 7.142747 40 H 7.115722 4.987031 4.558879 4.567109 4.734443 41 H 4.517774 3.892140 2.721474 3.781400 3.656759 42 H 5.433606 6.152780 5.413272 6.115519 6.038223 43 H 4.441312 5.042812 4.676275 5.094425 5.453783 44 H 2.642314 1.086435 2.182589 2.664606 4.135037 45 H 3.274047 1.087406 2.157157 2.844982 4.211324 46 H 6.178742 4.173372 2.770776 2.157402 1.088295 47 H 6.753103 4.686828 3.498804 2.163998 1.088418 48 H 5.816561 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598630 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713987 3.015913 2.496426 3.708662 1.398727 22 C 5.964503 4.393016 3.763987 2.446815 2.417087 23 C 6.305804 5.195764 4.257615 1.427237 2.791573 24 C 5.520897 4.937782 3.753298 2.446975 2.417452 25 C 4.140234 3.760638 2.478907 3.709736 1.398107 26 C 3.835227 6.192167 5.724319 10.263400 6.737373 27 C 4.829023 7.189604 6.533420 10.541575 7.367426 28 C 6.072252 8.468132 7.877781 11.884955 8.743561 29 C 6.522444 8.910950 8.509080 12.905200 9.520550 30 C 5.828073 8.133093 7.910507 12.686973 9.048361 31 C 4.498946 6.780104 6.559994 11.430305 7.715594 32 H 7.054998 8.491517 7.722548 10.091723 8.026200 33 H 5.476284 7.188363 7.020937 11.444603 8.013690 34 H 2.477798 4.222198 3.211616 7.092536 3.809386 35 H 2.117408 4.259053 4.326420 9.774867 5.691086 36 H 3.478919 1.076091 2.207046 6.598470 2.933860 37 H 4.824922 2.719830 2.721746 4.570932 2.155494 38 H 6.851603 5.051567 4.634997 2.666802 3.396735 39 H 6.157436 5.875399 4.619373 2.667673 3.397083 40 H 3.755496 4.031173 2.676362 4.581131 2.144025 41 H 4.849689 7.105763 6.273070 9.809504 6.926052 42 H 7.579713 9.970715 9.581140 13.927794 10.589095 43 H 6.472937 8.681435 8.600559 13.558817 9.809220 44 H 3.045692 4.663161 4.600430 9.538699 5.745196 45 H 2.629421 3.927531 3.453227 7.856556 4.313495 46 H 2.745256 4.784261 4.142027 8.473460 5.015599 47 H 2.699370 4.527235 4.395818 9.380063 5.560172 48 H 3.427709 5.714053 5.375586 10.151004 6.475632 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782291 2.404397 1.382375 0.000000 26 C 8.015913 9.055269 9.003814 7.891228 6.680176 27 C 8.708986 9.622369 9.375604 8.147229 7.054307 28 C 10.085920 11.003950 10.739464 9.492781 8.420474 29 C 10.820850 11.835734 11.699300 10.512290 9.362624 30 C 10.278490 11.387195 11.411157 10.322171 9.090527 31 C 8.922167 10.050153 10.129322 9.089876 7.830298 32 H 8.945945 9.509481 9.230359 8.339564 7.699730 33 H 8.979006 10.029823 10.218219 9.385252 8.257436 34 H 5.153462 6.031271 5.848694 4.709234 3.525517 35 H 6.801675 8.063663 8.378198 7.512118 6.140203 36 H 2.910886 4.235711 5.266985 5.287552 4.292791 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290063 9.091661 8.712553 7.427747 6.432353 42 H 11.895518 12.901775 12.739636 11.533217 10.403164 43 H 10.988165 12.147124 12.256038 11.217124 9.955620 44 H 6.706043 7.876852 8.209119 7.450270 6.202368 45 H 5.305805 6.352960 6.569271 5.800805 4.634846 46 H 6.365126 7.340220 7.213015 6.060446 4.840775 47 H 6.750583 7.895007 8.042827 7.080941 5.780483 48 H 7.781873 8.869206 8.853070 7.736156 6.466586 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385750 1.380328 32 H 5.149620 5.149230 5.730186 6.281022 6.275886 33 H 3.380924 4.288231 4.716002 4.429883 3.545416 34 H 3.182047 3.591198 4.972927 5.854772 5.615181 35 H 2.708617 3.937671 4.875911 4.948123 4.036924 36 H 7.235136 8.258241 9.529978 9.937618 9.111301 37 H 8.324003 9.154093 10.513247 11.133281 10.468571 38 H 10.034917 10.648856 12.031298 12.830919 12.334188 39 H 8.109391 8.183252 9.480716 10.594532 10.544402 40 H 5.853424 6.107308 7.455462 8.452916 8.277077 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400768 3.862819 3.371302 2.159251 1.079847 44 H 2.896233 4.194361 5.172796 5.233395 4.260442 45 H 3.444035 4.433392 5.669203 6.124977 5.452127 46 H 3.360002 3.612946 4.718059 5.485955 5.324529 47 H 3.996495 4.612449 5.524008 5.913597 5.448414 48 H 2.664219 3.039705 3.796370 4.215547 3.950410 31 32 33 34 35 31 C 0.000000 32 H 5.733481 0.000000 33 H 2.923008 4.152120 0.000000 34 H 4.416674 5.373882 5.236181 0.000000 35 H 2.802294 7.008357 4.401451 3.493623 0.000000 36 H 7.761632 9.337894 8.024377 5.258289 5.199080 37 H 9.094285 9.389681 9.049149 5.699779 6.827045 38 H 10.982677 10.326617 10.833240 7.060560 8.936077 39 H 9.384632 8.349569 9.759139 4.970015 8.039359 40 H 7.073587 7.171817 7.730674 2.701209 5.585702 41 H 3.358152 5.069551 4.986173 3.153181 4.414157 42 H 3.376682 6.966392 5.203460 6.903964 5.945638 43 H 2.129215 6.955965 3.776903 6.532769 4.528225 44 H 2.969388 5.152375 2.546132 3.532448 2.452458 45 H 4.131318 4.677435 3.708982 2.391550 3.254602 46 H 4.352973 7.437632 6.384548 2.558645 3.053945 47 H 4.501067 8.581887 6.690658 3.844832 2.509811 48 H 3.199776 7.601566 5.768432 3.657286 2.478300 36 37 38 39 40 36 H 0.000000 37 H 2.266488 0.000000 38 H 4.687848 2.450183 0.000000 39 H 6.302270 4.943056 4.290438 0.000000 40 H 4.766386 4.285162 4.942096 2.466783 0.000000 41 H 8.179013 8.846181 10.141885 7.359687 5.433489 42 H 10.992789 12.211366 13.901713 11.576820 9.474471 43 H 9.606766 11.093478 13.060340 11.493226 9.188456 44 H 5.523679 6.714019 8.682931 7.990007 5.784082 45 H 4.824712 5.494409 7.201981 6.325307 4.279350 46 H 5.801814 6.805596 8.361158 6.284918 3.967197 47 H 5.430299 6.940074 8.820102 7.494081 5.126258 48 H 6.718569 8.074003 9.858514 7.989557 5.623315 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517984 0.000000 44 H 4.653855 6.242867 4.712689 0.000000 45 H 4.477378 7.181870 6.118685 1.767529 0.000000 46 H 3.373984 6.437829 6.188007 4.650858 4.329036 47 H 4.722754 6.817268 6.074884 4.768519 4.904860 48 H 3.317558 5.104879 4.705939 4.427622 4.775498 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390044 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4044540278 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3646088782 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000007 0.000007 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 830. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 3558 3309. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1304. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1365 9. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000043 0.000004253 0.000001484 2 9 0.000002380 0.000003567 0.000001673 3 9 -0.000001807 -0.000001407 -0.000000761 4 8 -0.000000784 -0.000000940 -0.000000457 5 7 0.000003762 -0.000001078 0.000000421 6 7 0.000003542 -0.000002841 -0.000000355 7 7 0.000005885 -0.000002246 0.000000322 8 7 -0.000001216 0.000000951 0.000000060 9 7 -0.000003261 -0.000006301 -0.000002730 10 6 0.000004835 -0.000003632 -0.000000465 11 6 0.000005116 -0.000000601 0.000000658 12 6 0.000002450 0.000000471 0.000000576 13 6 0.000000293 0.000000668 0.000000337 14 6 -0.000000782 0.000002589 0.000000743 15 6 -0.000002998 0.000002751 0.000000408 16 6 -0.000000602 0.000002359 0.000000807 17 6 -0.000000414 0.000002976 0.000001003 18 6 -0.000001046 0.000001161 -0.000000017 19 6 -0.000002978 -0.000004974 -0.000002345 20 6 -0.000001464 -0.000000463 -0.000000429 21 6 -0.000000954 -0.000000442 -0.000000163 22 6 -0.000001288 -0.000001957 -0.000000944 23 6 -0.000002374 -0.000003501 -0.000001589 24 6 -0.000002940 -0.000003565 -0.000001588 25 6 -0.000002345 -0.000002089 -0.000001154 26 6 0.000000288 0.000000866 0.000000413 27 6 -0.000000697 -0.000000396 -0.000000336 28 6 -0.000000744 -0.000000172 -0.000000256 29 6 0.000000310 0.000001216 0.000000509 30 6 0.000001409 0.000002490 0.000001012 31 6 0.000001280 0.000002318 0.000000981 32 1 0.000005142 -0.000005160 -0.000000842 33 1 0.000005354 0.000000808 0.000001230 34 1 -0.000001024 -0.000000921 -0.000000501 35 1 -0.000000040 0.000003812 0.000001287 36 1 -0.000000141 0.000003494 0.000001176 37 1 -0.000000209 0.000000811 0.000000235 38 1 -0.000001030 -0.000001855 -0.000000852 39 1 -0.000003695 -0.000004761 -0.000002291 40 1 -0.000002865 -0.000002073 -0.000001231 41 1 -0.000001574 -0.000001519 -0.000000782 42 1 0.000000265 0.000001333 0.000000529 43 1 0.000002192 0.000003634 0.000001638 44 1 0.000003150 0.000001848 0.000001188 45 1 0.000002376 -0.000000007 0.000000412 46 1 -0.000003829 0.000001511 -0.000000166 47 1 -0.000003782 0.000004053 0.000000710 48 1 -0.000003101 0.000002962 0.000000439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006301 RMS 0.000002235 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 0.000000031 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 54 DE= -5.00D-12 DEPred=-4.53D-12 R= 1.10D+00 Trust test= 1.10D+00 RLast= 5.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00198 0.00237 0.00299 0.00350 0.00613 Eigenvalues --- 0.00861 0.01133 0.01370 0.01689 0.01789 Eigenvalues --- 0.01840 0.01890 0.01924 0.02110 0.02122 Eigenvalues --- 0.02183 0.02193 0.02228 0.02238 0.02242 Eigenvalues --- 0.02248 0.02257 0.02269 0.02276 0.02282 Eigenvalues --- 0.02298 0.02311 0.02318 0.02324 0.02542 Eigenvalues --- 0.02662 0.02722 0.02921 0.03866 0.04578 Eigenvalues --- 0.04969 0.05115 0.05372 0.05452 0.05626 Eigenvalues --- 0.05704 0.05886 0.06118 0.06513 0.06902 Eigenvalues --- 0.07455 0.08114 0.08359 0.09624 0.12811 Eigenvalues --- 0.15473 0.15778 0.15805 0.15902 0.15980 Eigenvalues --- 0.15999 0.16000 0.16002 0.16003 0.16008 Eigenvalues --- 0.16048 0.16080 0.16266 0.16835 0.17349 Eigenvalues --- 0.19037 0.19336 0.20581 0.22049 0.22198 Eigenvalues --- 0.22845 0.22963 0.23143 0.23875 0.23933 Eigenvalues --- 0.24423 0.24587 0.24612 0.24989 0.25002 Eigenvalues --- 0.25219 0.25600 0.25798 0.26105 0.26943 Eigenvalues --- 0.29480 0.29880 0.30876 0.31519 0.32422 Eigenvalues --- 0.33378 0.34273 0.34719 0.34949 0.35030 Eigenvalues --- 0.35098 0.35168 0.35322 0.35839 0.35946 Eigenvalues --- 0.35953 0.35991 0.36026 0.36085 0.36169 Eigenvalues --- 0.36380 0.36475 0.36546 0.36817 0.38072 Eigenvalues --- 0.39300 0.40506 0.41462 0.42374 0.42928 Eigenvalues --- 0.43283 0.43985 0.46111 0.46227 0.46724 Eigenvalues --- 0.47212 0.47570 0.47643 0.48101 0.48434 Eigenvalues --- 0.48857 0.49294 0.50171 0.52168 0.52854 Eigenvalues --- 0.53298 0.53735 0.54710 0.55934 0.60221 Eigenvalues --- 0.63861 0.67323 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.18862175D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97791506D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002295 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 -0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 -0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 -0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 -0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 -0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 -0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 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2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 -0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 -0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 -0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 -0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 -0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 -0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85595 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.01043 D103 -0.00195 -0.00000 0.00000 0.00000 0.00000 -0.00195 D104 3.13706 0.00000 0.00000 -0.00000 -0.00000 3.13706 D105 0.02911 0.00000 0.00000 -0.00000 -0.00000 0.02911 D106 -3.13400 -0.00000 0.00000 -0.00000 -0.00000 -3.13400 D107 -3.11849 0.00000 0.00000 0.00000 0.00000 -3.11849 D108 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D109 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D110 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D111 0.00276 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D112 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D113 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13831 D114 -0.00169 -0.00000 0.00000 0.00000 0.00000 -0.00169 D115 0.00455 -0.00000 0.00000 -0.00000 -0.00000 0.00455 D116 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D117 -0.00481 -0.00000 0.00000 0.00000 0.00000 -0.00481 D118 3.13356 -0.00000 0.00000 -0.00000 -0.00000 3.13356 D119 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12212 -0.00000 0.00000 -0.00000 -0.00000 3.12212 D122 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D123 -0.01631 -0.00000 0.00000 0.00000 0.00000 -0.01631 D124 -3.13658 0.00000 0.00000 0.00000 0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-5.726263D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901853 8.101446 6.704194 2 9 0 -1.704612 11.027380 3.033258 3 9 0 2.317901 9.179428 -0.077785 4 8 0 1.178722 8.316890 4.486440 5 7 0 1.080416 11.284846 4.982745 6 7 0 2.363009 11.070255 5.339837 7 7 0 2.165394 13.019797 4.214702 8 7 0 -0.479055 7.325833 6.511564 9 7 0 3.573598 4.012810 12.031513 10 6 0 2.969525 12.137783 4.858332 11 6 0 0.983846 12.443667 4.310771 12 6 0 0.046640 10.313040 5.239234 13 6 0 0.063800 9.133616 4.237087 14 6 0 -1.256570 8.316977 4.394171 15 6 0 -1.258407 7.086952 3.485865 16 6 0 -1.425896 7.893479 5.822668 17 6 0 -2.170095 7.374631 8.070920 18 6 0 -0.876438 7.028204 7.795198 19 6 0 2.818883 4.524017 11.315303 20 6 0 0.069646 6.386336 8.713031 21 6 0 -0.206025 6.278534 10.080079 22 6 0 0.689010 5.667102 10.935957 23 6 0 1.889063 5.153235 10.434096 24 6 0 2.177891 5.258848 9.071013 25 6 0 1.273057 5.869999 8.223234 26 6 0 0.190195 9.631056 2.809689 27 6 0 1.219904 9.176773 1.992216 28 6 0 1.314246 9.633874 0.690914 29 6 0 0.417197 10.536740 0.151825 30 6 0 -0.612057 11.000298 0.959358 31 6 0 -0.703509 10.541408 2.257958 32 1 0 4.029080 12.287907 4.982830 33 1 0 0.047269 12.817227 3.931591 34 1 0 1.001543 7.861349 5.326686 35 1 0 -2.084780 8.971407 4.123445 36 1 0 -2.727172 7.231254 8.980359 37 1 0 -1.121391 6.686674 10.484297 38 1 0 0.469701 5.590242 11.990835 39 1 0 3.104929 4.861078 8.684515 40 1 0 1.490070 5.946697 7.168377 41 1 0 1.939307 8.473061 2.378981 42 1 0 0.526699 10.869010 -0.869541 43 1 0 -1.338833 11.711844 0.596633 44 1 0 -0.907916 10.830793 5.206136 45 1 0 0.197144 9.919336 6.241630 46 1 0 -0.406032 6.452282 3.720463 47 1 0 -2.172349 6.512849 3.626475 48 1 0 -1.194052 7.384751 2.440859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844609 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649294 4.215697 4.782661 0.000000 5 N 5.381067 3.409277 5.618997 3.010771 0.000000 6 N 6.196295 4.676290 5.738283 3.116383 1.348558 7 N 7.487638 4.510264 5.761696 4.812971 2.185662 8 N 2.551202 5.225136 7.394477 2.798490 4.521396 9 N 9.328920 12.571089 13.225196 9.010475 10.429938 10 C 7.360183 5.139207 5.791522 4.236095 2.076466 11 C 6.299366 3.296319 5.629777 4.135109 1.343035 12 C 3.966215 2.905769 5.891892 2.415144 1.441834 13 C 3.993380 2.857066 4.868387 1.404375 2.493453 14 C 2.844225 3.065796 5.789563 2.437039 3.823110 15 C 3.753365 3.991356 5.465166 2.907490 5.033196 16 C 1.731700 4.204738 7.105281 2.957840 4.299819 17 C 1.712212 6.239974 9.476328 4.995090 5.949154 18 C 2.538591 6.273384 8.764441 4.102715 5.464263 19 C 8.172340 11.460715 12.317722 7.981816 9.425092 20 C 3.975781 7.546330 9.493917 4.777150 6.239559 21 C 4.689041 8.628730 10.861289 6.112383 7.259539 22 C 6.060376 9.844524 11.674426 6.989811 8.194692 23 C 6.749592 10.109029 11.264714 6.774062 8.244258 24 C 6.283788 9.208923 9.954449 5.600739 7.364173 25 C 4.971590 7.899426 8.997273 4.467640 6.313354 26 C 5.202656 2.364317 3.615052 2.348555 2.872228 27 C 6.352003 3.614043 2.343183 2.638607 3.661516 28 C 7.502223 4.067178 1.343407 4.019805 4.604368 29 C 7.738235 3.611850 2.346847 4.929152 4.933286 30 C 6.830055 2.344243 3.602206 4.779945 4.374138 31 C 5.527670 1.356269 4.054578 3.668433 3.340592 32 H 8.278126 6.185869 6.180663 4.913238 3.114602 33 H 6.214759 2.660760 5.870643 4.673443 2.126149 34 H 4.146284 4.754664 5.716505 0.972072 3.441635 35 H 2.843361 2.357977 6.089105 3.348224 4.013586 36 H 2.443088 7.129110 10.549792 6.052266 6.849106 37 H 4.411441 8.642908 11.384205 6.627399 7.500548 38 H 6.754413 10.701789 12.725945 8.015813 9.050680 39 H 7.106553 9.648402 9.800278 5.768600 7.685476 40 H 4.914000 7.288246 7.977639 3.592707 5.782788 41 H 6.502491 4.497863 2.584180 2.245943 3.927266 42 H 8.762181 4.498407 2.586498 5.968666 5.893112 43 H 7.265005 2.557231 4.498852 5.744074 5.027234 44 H 3.697200 2.322664 6.407240 3.345404 2.051715 45 H 3.622494 3.890769 6.706719 2.571384 2.056594 46 H 4.225105 4.805213 5.411452 2.564163 5.211196 47 H 3.539516 4.577300 6.402697 3.901767 5.932277 48 H 4.648253 3.725634 4.679556 3.268539 5.181229 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844685 6.685051 0.000000 9 N 9.800591 12.008804 7.607230 0.000000 10 C 1.318834 1.356036 6.146604 10.855166 0.000000 11 C 2.201665 1.318032 5.759844 11.721606 2.082380 12 C 2.439070 3.586825 3.289162 9.912991 3.466703 13 C 3.202030 4.418099 2.955675 9.964658 4.225423 14 C 4.645016 5.818810 2.463788 10.009265 5.716107 15 C 5.693732 6.888560 3.133578 10.287212 6.728296 16 C 4.967982 6.462357 1.301272 8.865907 6.185773 17 C 6.454881 8.095355 2.300780 7.744556 7.708699 18 C 5.732451 7.613926 1.376304 6.844107 7.037358 19 C 8.875091 11.091611 6.465483 1.159261 9.984218 20 C 6.211043 8.284318 2.455643 5.378069 7.506474 21 C 7.213212 9.245048 3.729032 4.819455 8.466497 22 C 7.956940 10.070605 4.867342 3.501110 9.165587 23 C 7.822227 10.031949 5.070939 2.586497 9.002247 24 C 6.908575 9.155121 4.228778 3.502166 8.105129 25 C 6.045216 8.245253 2.849414 4.821269 7.313391 26 C 3.632364 4.166418 4.412010 11.316102 4.266766 27 C 4.012298 4.538968 5.170778 11.532297 4.476983 28 C 4.977507 4.960444 6.513290 12.857302 5.135842 29 C 5.566533 5.072349 7.180492 13.915873 5.588284 30 C 5.295707 4.731794 6.659308 13.745447 5.415126 31 C 4.379634 4.266364 5.336990 12.507542 4.775095 32 H 2.094259 2.144530 6.876226 10.879735 1.077355 33 H 3.224549 2.146541 6.090048 12.472429 3.140075 34 H 3.485806 5.403762 1.970503 8.147480 4.730772 35 H 5.066321 5.870415 3.315024 10.915241 6.009326 36 H 7.341749 8.952984 3.340348 7.705039 8.574234 37 H 7.604098 9.498380 4.074768 5.620174 8.837515 38 H 8.823318 10.887695 5.825360 3.481971 9.999601 39 H 7.091629 9.350221 4.862271 3.484480 8.222436 40 H 5.509667 7.694738 2.492162 5.633036 6.771606 41 H 3.961264 4.908543 4.923702 10.758072 4.542985 42 H 6.478341 5.758535 8.249021 14.924083 6.354975 43 H 6.050889 5.203919 7.413685 14.634329 6.074985 44 H 3.282403 3.901271 3.764679 10.637417 4.106548 45 H 2.613201 4.194675 2.693764 8.933658 3.810659 46 H 5.622779 7.070272 2.925521 9.532158 6.709251 47 H 6.653949 7.842346 3.442663 10.483834 7.719859 48 H 5.885550 6.796038 4.133441 11.228585 6.765416 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436329 1.547783 0.000000 14 C 4.696380 2.529181 1.560432 0.000000 15 C 5.865371 3.896806 2.549785 1.529047 0.000000 16 C 5.366275 2.891891 2.504236 1.499542 2.477738 17 C 7.055579 4.643986 4.773111 3.903976 4.683659 18 C 6.702920 4.263235 4.239924 3.656832 4.326627 19 C 10.730875 8.838366 8.884820 8.882451 9.192009 20 C 7.543668 5.242786 5.251824 4.913123 5.438553 21 C 8.526992 6.306732 6.508829 6.130942 6.726419 22 C 9.481659 7.379026 7.568518 7.321345 7.830216 23 C 9.563730 7.550146 7.588013 7.508993 7.869164 24 C 8.700993 6.691010 6.545995 6.559004 6.807642 25 C 7.655333 5.490807 5.291773 5.200811 5.507445 26 C 3.285409 2.527529 1.516868 2.516051 3.004685 27 C 4.012982 3.634663 2.525448 3.555497 3.569365 28 C 4.594286 4.770252 3.793312 4.696533 4.573523 29 C 4.610237 5.105789 4.333937 5.072114 5.081782 30 C 3.982736 4.384466 3.832074 4.406081 4.702689 31 C 3.267996 3.082674 2.547075 3.133268 3.707956 32 H 3.122398 4.452602 5.121438 6.637235 7.566264 33 H 1.077265 2.825046 3.696294 4.708101 5.894024 34 H 4.693617 2.632542 1.919701 2.485207 3.015906 35 H 4.637688 2.754618 2.157689 1.089726 2.154199 36 H 7.921235 5.584573 5.822983 4.937063 5.689249 37 H 8.699852 6.482709 6.813210 6.306014 7.011209 38 H 10.306171 8.250328 8.534686 8.253751 8.806873 39 H 9.006903 7.137715 6.876239 7.026590 7.142772 40 H 7.115673 4.986986 4.558855 4.567109 4.734470 41 H 4.517791 3.892140 2.721474 3.781399 3.656756 42 H 5.433613 6.152779 5.413272 6.115519 6.038222 43 H 4.441309 5.042810 4.676275 5.094426 5.453784 44 H 2.642311 1.086435 2.182589 2.664604 4.135036 45 H 3.274044 1.087406 2.157157 2.844985 4.211326 46 H 6.178748 4.173371 2.770775 2.157402 1.088295 47 H 6.753106 4.686828 3.498804 2.163998 1.088418 48 H 5.816566 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716247 6.598630 5.684847 0.000000 20 C 3.586409 2.530904 1.466113 4.218809 0.000000 21 C 4.713988 3.015912 2.496426 3.708662 1.398727 22 C 5.964504 4.393015 3.763987 2.446814 2.417087 23 C 6.305804 5.195765 4.257616 1.427237 2.791573 24 C 5.520898 4.937784 3.753299 2.446974 2.417453 25 C 4.140234 3.760640 2.478908 3.709735 1.398107 26 C 3.835227 6.192171 5.724321 10.263397 6.737373 27 C 4.829023 7.189607 6.533421 10.541576 7.367428 28 C 6.072253 8.468134 7.877783 11.884957 8.743563 29 C 6.522444 8.910953 8.509081 12.905199 9.520551 30 C 5.828074 8.133097 7.910508 12.686968 9.048360 31 C 4.498947 6.780109 6.559994 11.430299 7.715592 32 H 7.055005 8.491546 7.722564 10.091718 8.026211 33 H 5.476284 7.188365 7.020931 11.444578 8.013678 34 H 2.477800 4.222203 3.211618 7.092534 3.809387 35 H 2.117408 4.259053 4.326419 9.774866 5.691085 36 H 3.478919 1.076091 2.207046 6.598470 2.933861 37 H 4.824924 2.719827 2.721746 4.570931 2.155494 38 H 6.851604 5.051564 4.634997 2.666802 3.396735 39 H 6.157435 5.875401 4.619373 2.667673 3.397083 40 H 3.755496 4.031177 2.676363 4.581130 2.144025 41 H 4.849689 7.105765 6.273072 9.809508 6.926055 42 H 7.579714 9.970718 9.581142 13.927794 10.589096 43 H 6.472939 8.681439 8.600560 13.558810 9.809219 44 H 3.045690 4.663168 4.600425 9.538678 5.745184 45 H 2.629427 3.927550 3.453230 7.856535 4.313487 46 H 2.745257 4.784258 4.142032 8.473481 5.015611 47 H 2.699369 4.527225 4.395819 9.380081 5.560180 48 H 3.427709 5.714049 5.375589 10.151020 6.475640 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398588 0.000000 24 C 2.782270 2.421043 1.397344 0.000000 25 C 2.408829 2.782291 2.404397 1.382375 0.000000 26 C 8.015920 9.055274 9.003812 7.891218 6.680165 27 C 8.708995 9.622377 9.375605 8.147223 7.054301 28 C 10.085929 11.003958 10.739466 9.492776 8.420468 29 C 10.820858 11.835740 11.699300 10.512283 9.362617 30 C 10.278496 11.387198 11.411153 10.322161 9.090518 31 C 8.922173 10.050156 10.129317 9.089864 7.830286 32 H 8.945984 9.509513 9.230358 8.339533 7.699702 33 H 8.979007 10.029818 10.218197 9.385217 8.257404 34 H 5.153472 6.031278 5.848693 4.709224 3.525505 35 H 6.801675 8.063664 8.378198 7.512117 6.140202 36 H 2.910883 4.235709 5.266986 5.287555 4.292794 37 H 1.080678 2.126282 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398984 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384331 2.136880 1.079676 41 H 8.290073 9.091671 8.712557 7.427744 6.432349 42 H 11.895526 12.901781 12.739636 11.533211 10.403158 43 H 10.988170 12.147126 12.256033 11.217113 9.955609 44 H 6.706045 7.876848 8.209100 7.450238 6.202338 45 H 5.305816 6.352962 6.569253 5.800769 4.634811 46 H 6.365133 7.340230 7.213034 6.060473 4.840800 47 H 6.750581 7.895011 8.042843 7.080967 5.780508 48 H 7.781877 8.869213 8.853085 7.736176 6.466604 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385750 1.380329 32 H 5.149605 5.149213 5.730162 6.280994 6.275859 33 H 3.380943 4.288258 4.716031 4.429909 3.545435 34 H 3.182047 3.591199 4.972928 5.854772 5.615181 35 H 2.708617 3.937671 4.875911 4.948123 4.036925 36 H 7.235140 8.258244 9.529981 9.937621 9.111305 37 H 8.324017 9.154109 10.513262 11.133294 10.468584 38 H 10.034926 10.648868 12.031310 12.830929 12.334196 39 H 8.109374 8.183239 9.480706 10.594519 10.544385 40 H 5.853404 6.107293 7.455449 8.452902 8.277061 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396152 2.140283 1.079621 2.158441 43 H 3.400767 3.862819 3.371301 2.159251 1.079847 44 H 2.896235 4.194363 5.172799 5.233397 4.260445 45 H 3.444034 4.433391 5.669202 6.124976 5.452126 46 H 3.360000 3.612943 4.718056 5.485953 5.324528 47 H 3.996495 4.612448 5.524007 5.913598 5.448415 48 H 2.664219 3.039705 3.796369 4.215546 3.950410 31 32 33 34 35 31 C 0.000000 32 H 5.733461 0.000000 33 H 2.923023 4.152119 0.000000 34 H 4.416674 5.373884 5.236187 0.000000 35 H 2.802294 7.008352 4.401451 3.493624 0.000000 36 H 7.761637 9.337929 8.024380 5.258295 5.199079 37 H 9.094298 9.389745 9.049166 5.699795 6.827047 38 H 10.982684 10.326666 10.833244 7.060571 8.936078 39 H 9.384614 8.349510 9.759092 4.969998 8.039357 40 H 7.073569 7.171759 7.730630 2.701181 5.585700 41 H 3.358152 5.069539 4.986199 3.153182 4.414157 42 H 3.376682 6.966361 5.203486 6.903964 5.945639 43 H 2.129215 6.955937 3.776916 6.532769 4.528226 44 H 2.969390 5.152375 2.546127 3.532444 2.452457 45 H 4.131318 4.677439 3.708977 2.391546 3.254605 46 H 4.352972 7.437628 6.384558 2.558650 3.053945 47 H 4.501069 8.581883 6.690664 3.844835 2.509812 48 H 3.199776 7.601556 5.768444 3.657291 2.478299 36 37 38 39 40 36 H 0.000000 37 H 2.266480 0.000000 38 H 4.687844 2.450182 0.000000 39 H 6.302274 4.943056 4.290438 0.000000 40 H 4.766392 4.285163 4.942096 2.466782 0.000000 41 H 8.179016 8.846197 10.141899 7.359678 5.433474 42 H 10.992792 12.211379 13.901723 11.576809 9.474459 43 H 9.606771 11.093490 13.060346 11.493209 9.188440 44 H 5.523689 6.714036 8.682934 7.989965 5.784040 45 H 4.824733 5.494440 7.201993 6.325257 4.279296 46 H 5.801810 6.805596 8.361165 6.284950 3.967233 47 H 5.430287 6.940062 8.820099 7.494117 5.126296 48 H 6.718563 8.074002 9.858518 7.989582 5.623339 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653857 6.242870 4.712691 0.000000 45 H 4.477376 7.181868 6.118684 1.767529 0.000000 46 H 3.373979 6.437826 6.188006 4.650857 4.329037 47 H 4.722752 6.817269 6.074886 4.768518 4.904863 48 H 3.317557 5.104879 4.705939 4.427622 4.775500 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390043 0.0703935 0.0657190 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4045144467 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3646692984 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000003 -0.000010 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2914. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2240 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2914. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2749 2633. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000086 0.000004367 0.000001459 2 9 0.000002440 0.000003487 0.000001582 3 9 -0.000001696 -0.000001454 -0.000000856 4 8 -0.000000725 -0.000001003 -0.000000440 5 7 0.000003634 -0.000000815 0.000000286 6 7 0.000003621 -0.000002910 -0.000000310 7 7 0.000005791 -0.000002385 0.000000138 8 7 -0.000001194 0.000000866 0.000000083 9 7 -0.000003217 -0.000006348 -0.000002688 10 6 0.000004905 -0.000003552 -0.000000269 11 6 0.000004994 -0.000000694 0.000000714 12 6 0.000002462 0.000000448 0.000000595 13 6 0.000000195 0.000000836 0.000000224 14 6 -0.000000806 0.000002571 0.000000712 15 6 -0.000003046 0.000002770 0.000000414 16 6 -0.000000883 0.000002486 0.000000533 17 6 -0.000000329 0.000002896 0.000000880 18 6 -0.000000984 0.000001074 0.000000480 19 6 -0.000002835 -0.000005052 -0.000002225 20 6 -0.000001485 -0.000000427 -0.000000392 21 6 -0.000000969 -0.000000368 -0.000000427 22 6 -0.000001512 -0.000001831 -0.000000880 23 6 -0.000002388 -0.000003514 -0.000001570 24 6 -0.000002914 -0.000003563 -0.000001863 25 6 -0.000002516 -0.000002022 -0.000001111 26 6 0.000000291 0.000000902 0.000000259 27 6 -0.000000849 -0.000000362 -0.000000151 28 6 -0.000000743 -0.000000199 -0.000000136 29 6 0.000000271 0.000001257 0.000000429 30 6 0.000001272 0.000002500 0.000001221 31 6 0.000001404 0.000002251 0.000001058 32 1 0.000005161 -0.000005168 -0.000000831 33 1 0.000005462 0.000000807 0.000001246 34 1 -0.000001002 -0.000000911 -0.000000519 35 1 0.000000019 0.000003770 0.000001321 36 1 -0.000000108 0.000003464 0.000001155 37 1 -0.000000143 0.000000816 0.000000244 38 1 -0.000001004 -0.000001847 -0.000000784 39 1 -0.000003651 -0.000004819 -0.000002290 40 1 -0.000002854 -0.000002118 -0.000001216 41 1 -0.000001568 -0.000001502 -0.000000798 42 1 0.000000278 0.000001344 0.000000472 43 1 0.000002183 0.000003638 0.000001615 44 1 0.000003243 0.000001832 0.000001208 45 1 0.000002377 -0.000000007 0.000000421 46 1 -0.000003814 0.000001490 -0.000000174 47 1 -0.000003764 0.000004063 0.000000704 48 1 -0.000003089 0.000002936 0.000000476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006348 RMS 0.000002236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000045 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 55 DE= 1.55D-11 DEPred=-5.73D-12 R=-2.70D+00 Trust test=-2.70D+00 RLast= 6.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00216 0.00261 0.00291 0.00345 0.00612 Eigenvalues --- 0.00859 0.01134 0.01368 0.01689 0.01786 Eigenvalues --- 0.01840 0.01883 0.01924 0.02110 0.02122 Eigenvalues --- 0.02183 0.02193 0.02228 0.02236 0.02242 Eigenvalues --- 0.02248 0.02257 0.02269 0.02276 0.02282 Eigenvalues --- 0.02298 0.02311 0.02318 0.02325 0.02540 Eigenvalues --- 0.02648 0.02727 0.02918 0.03864 0.04571 Eigenvalues --- 0.04972 0.05082 0.05373 0.05444 0.05625 Eigenvalues --- 0.05704 0.05899 0.06095 0.06512 0.06842 Eigenvalues --- 0.07454 0.08055 0.08317 0.09627 0.12806 Eigenvalues --- 0.15435 0.15750 0.15808 0.15902 0.15979 Eigenvalues --- 0.15999 0.16000 0.16002 0.16003 0.16008 Eigenvalues --- 0.16048 0.16077 0.16262 0.16837 0.17353 Eigenvalues --- 0.19035 0.19330 0.20611 0.22049 0.22160 Eigenvalues --- 0.22832 0.22940 0.23144 0.23883 0.23931 Eigenvalues --- 0.24411 0.24608 0.24627 0.24990 0.25001 Eigenvalues --- 0.25218 0.25593 0.25791 0.26068 0.26951 Eigenvalues --- 0.29472 0.29869 0.30843 0.31437 0.32404 Eigenvalues --- 0.33391 0.34295 0.34687 0.34947 0.35034 Eigenvalues --- 0.35097 0.35165 0.35321 0.35839 0.35944 Eigenvalues --- 0.35952 0.35990 0.36023 0.36084 0.36169 Eigenvalues --- 0.36380 0.36477 0.36546 0.36822 0.38070 Eigenvalues --- 0.39306 0.40578 0.41461 0.42375 0.42923 Eigenvalues --- 0.43257 0.43899 0.46111 0.46232 0.46712 Eigenvalues --- 0.47212 0.47574 0.47639 0.48103 0.48428 Eigenvalues --- 0.48853 0.49317 0.50136 0.52199 0.52866 Eigenvalues --- 0.53288 0.53745 0.54698 0.55900 0.60222 Eigenvalues --- 0.63733 0.67313 1.28606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-4.32776553D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16489576D-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 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 -0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 -0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 -0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 -0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 -0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 -0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 -0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 -0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 -0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 -0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 -0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 -0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85595 0.00000 0.00000 0.00000 0.00000 1.85596 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12652 -0.00000 0.00000 -0.00000 -0.00000 2.12652 A5 2.23828 -0.00000 0.00000 0.00000 0.00000 2.23828 A6 1.78433 -0.00000 0.00000 -0.00000 -0.00000 1.78433 A7 1.78512 0.00000 0.00000 0.00000 0.00000 1.78512 A8 1.95843 0.00000 0.00000 -0.00000 -0.00000 1.95843 A9 2.01205 -0.00000 0.00000 -0.00000 -0.00000 2.01205 A10 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A11 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A12 1.92748 -0.00000 0.00000 -0.00000 -0.00000 1.92748 A13 2.13866 0.00000 0.00000 -0.00000 -0.00000 2.13866 A14 2.21698 -0.00000 0.00000 0.00000 0.00000 2.21698 A15 1.97194 0.00000 0.00000 0.00000 0.00000 1.97194 A16 1.87898 -0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.88470 -0.00000 0.00000 -0.00000 -0.00000 1.88470 A18 1.93174 -0.00000 0.00000 -0.00000 -0.00000 1.93174 A19 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A20 1.89888 0.00000 0.00000 -0.00000 -0.00000 1.89888 A21 1.91452 0.00000 0.00000 -0.00000 -0.00000 1.91452 A22 1.92787 0.00000 0.00000 0.00000 0.00000 1.92787 A23 1.86674 -0.00000 0.00000 0.00000 0.00000 1.86674 A24 1.90100 -0.00000 0.00000 -0.00000 -0.00000 1.90099 A25 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A26 1.91438 0.00000 0.00000 -0.00000 -0.00000 1.91438 A27 1.94144 0.00000 0.00000 0.00000 0.00000 1.94144 A28 1.91691 -0.00000 0.00000 -0.00000 -0.00000 1.91691 A29 1.87947 -0.00000 0.00000 -0.00000 -0.00000 1.87947 A30 1.91619 -0.00000 0.00000 0.00000 0.00000 1.91619 A31 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A32 1.89700 0.00000 0.00000 0.00000 0.00000 1.89700 A33 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A34 1.92685 0.00000 0.00000 -0.00000 -0.00000 1.92685 A35 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A36 1.89886 -0.00000 0.00000 -0.00000 -0.00000 1.89886 A37 1.89673 -0.00000 0.00000 -0.00000 -0.00000 1.89673 A38 1.89439 -0.00000 0.00000 0.00000 0.00000 1.89439 A39 1.98566 -0.00000 0.00000 0.00000 0.00000 1.98566 A40 2.14988 0.00000 0.00000 0.00000 0.00000 2.14989 A41 2.14761 -0.00000 0.00000 -0.00000 -0.00000 2.14761 A42 1.92937 0.00000 0.00000 -0.00000 -0.00000 1.92937 A43 2.10588 0.00000 0.00000 0.00000 0.00000 2.10589 A44 2.24780 -0.00000 0.00000 -0.00000 -0.00000 2.24779 A45 1.98937 -0.00000 0.00000 0.00000 0.00000 1.98937 A46 2.08545 0.00000 0.00000 -0.00000 -0.00000 2.08545 A47 2.20833 0.00000 0.00000 -0.00000 -0.00000 2.20833 A48 2.11579 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A49 2.09186 -0.00000 0.00000 -0.00000 -0.00000 2.09186 A50 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 A51 2.10838 0.00000 0.00000 -0.00000 -0.00000 2.10838 A52 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A53 2.07639 -0.00000 0.00000 0.00000 0.00000 2.07639 A54 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A55 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A56 2.09266 -0.00000 0.00000 0.00000 0.00000 2.09266 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09549 0.00000 0.00000 -0.00000 -0.00000 2.09549 A59 2.09396 -0.00000 0.00000 0.00000 0.00000 2.09396 A60 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A61 2.09272 0.00000 0.00000 -0.00000 -0.00000 2.09272 A62 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A63 2.10810 0.00000 0.00000 -0.00000 -0.00000 2.10810 A64 2.08179 0.00000 0.00000 -0.00000 -0.00000 2.08179 A65 2.09327 -0.00000 0.00000 0.00000 0.00000 2.09327 A66 2.10319 0.00000 0.00000 0.00000 0.00000 2.10319 A67 2.13501 -0.00000 0.00000 -0.00000 -0.00000 2.13501 A68 2.04497 0.00000 0.00000 -0.00000 -0.00000 2.04497 A69 2.08945 -0.00000 0.00000 0.00000 0.00000 2.08945 A70 2.09013 0.00000 0.00000 -0.00000 -0.00000 2.09013 A71 2.10361 0.00000 0.00000 0.00000 0.00000 2.10361 A72 2.06888 0.00000 0.00000 0.00000 0.00000 2.06888 A73 2.07449 0.00000 0.00000 0.00000 0.00000 2.07449 A74 2.13982 -0.00000 0.00000 -0.00000 -0.00000 2.13982 A75 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 A76 2.09924 0.00000 0.00000 -0.00000 -0.00000 2.09924 A77 2.12099 0.00000 0.00000 0.00000 0.00000 2.12099 A78 2.07770 -0.00000 0.00000 -0.00000 -0.00000 2.07770 A79 2.12204 0.00000 0.00000 0.00000 0.00000 2.12204 A80 2.08344 0.00000 0.00000 0.00000 0.00000 2.08344 A81 2.07417 -0.00000 0.00000 0.00000 0.00000 2.07417 A82 2.05734 -0.00000 0.00000 -0.00000 -0.00000 2.05734 A83 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A84 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00036 D2 3.13328 0.00000 0.00000 0.00001 0.00001 3.13329 D3 0.00539 -0.00000 0.00000 0.00000 0.00000 0.00539 D4 -3.11981 0.00000 0.00000 0.00001 0.00001 -3.11981 D5 1.23304 -0.00000 0.00000 0.00001 0.00001 1.23305 D6 -0.86261 0.00000 0.00000 0.00001 0.00001 -0.86260 D7 -2.94506 -0.00000 0.00000 0.00001 0.00001 -2.94505 D8 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D9 3.07635 0.00000 0.00000 -0.00000 -0.00000 3.07635 D10 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00823 D11 -3.13780 -0.00000 0.00000 -0.00000 -0.00000 -3.13780 D12 -3.07232 0.00000 0.00000 0.00000 0.00000 -3.07232 D13 0.08130 -0.00000 0.00000 -0.00000 -0.00000 0.08130 D14 -1.35646 -0.00000 0.00000 -0.00002 -0.00002 -1.35648 D15 2.78835 -0.00000 0.00000 -0.00002 -0.00002 2.78833 D16 0.74082 -0.00000 0.00000 -0.00002 -0.00002 0.74080 D17 1.69925 -0.00000 0.00000 -0.00002 -0.00002 1.69924 D18 -0.43912 -0.00000 0.00000 -0.00002 -0.00002 -0.43914 D19 -2.48665 -0.00000 0.00000 -0.00002 -0.00002 -2.48667 D20 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D21 3.13065 -0.00000 0.00000 -0.00000 -0.00000 3.13065 D22 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D23 -3.13520 0.00000 0.00000 0.00000 0.00000 -3.13520 D24 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00600 D25 3.13490 -0.00000 0.00000 0.00000 0.00000 3.13490 D26 -0.00604 -0.00000 0.00000 0.00000 0.00000 -0.00604 D27 -3.13897 -0.00000 0.00000 -0.00001 -0.00001 -3.13897 D28 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D29 -3.13912 -0.00000 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0.00000 0.00285 D84 3.13754 -0.00000 0.00000 0.00000 0.00000 3.13754 D85 0.00464 -0.00000 0.00000 0.00000 0.00000 0.00464 D86 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D87 -3.12283 -0.00000 0.00000 0.00000 0.00000 -3.12283 D88 0.01132 0.00000 0.00000 0.00000 0.00000 0.01132 D89 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D90 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D91 0.00420 0.00000 0.00000 0.00000 0.00000 0.00420 D92 -3.13501 0.00000 0.00000 0.00000 0.00000 -3.13501 D93 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D94 0.00294 0.00000 0.00000 0.00000 0.00000 0.00294 D95 -0.00192 0.00000 0.00000 -0.00000 -0.00000 -0.00192 D96 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D97 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D98 -3.13377 0.00000 0.00000 0.00000 0.00000 -3.13377 D99 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D100 0.00534 0.00000 0.00000 0.00000 0.00000 0.00534 D101 3.13375 0.00000 0.00000 -0.00000 -0.00000 3.13375 D102 -0.01043 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0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12212 0.00000 0.00000 -0.00000 -0.00000 3.12212 D122 0.00185 -0.00000 0.00000 -0.00000 -0.00000 0.00185 D123 -0.01631 0.00000 0.00000 -0.00000 -0.00000 -0.01631 D124 -3.13658 -0.00000 0.00000 -0.00000 -0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000276 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-2.481402D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901835 8.101482 6.704205 2 9 0 -1.704630 11.027357 3.033239 3 9 0 2.317928 9.179445 -0.077768 4 8 0 1.178730 8.316913 4.486453 5 7 0 1.080391 11.284864 4.982751 6 7 0 2.362978 11.070292 5.339877 7 7 0 2.165370 13.019812 4.214704 8 7 0 -0.479052 7.325825 6.511560 9 7 0 3.573584 4.012753 12.031490 10 6 0 2.969494 12.137818 4.858369 11 6 0 0.983826 12.443673 4.310754 12 6 0 0.046619 10.313051 5.239230 13 6 0 0.063799 9.133624 4.237089 14 6 0 -1.256563 8.316971 4.394168 15 6 0 -1.258381 7.086940 3.485870 16 6 0 -1.425891 7.893480 5.822667 17 6 0 -2.170077 7.374666 8.070931 18 6 0 -0.876429 7.028215 7.795200 19 6 0 2.818873 4.523974 11.315285 20 6 0 0.069651 6.386335 8.713029 21 6 0 -0.205986 6.278594 10.080089 22 6 0 0.689045 5.667149 10.935962 23 6 0 1.889059 5.153207 10.434084 24 6 0 2.177853 5.258760 9.070989 25 6 0 1.273024 5.869926 8.223215 26 6 0 0.190197 9.631058 2.809689 27 6 0 1.219918 9.176785 1.992225 28 6 0 1.314262 9.633881 0.690922 29 6 0 0.417205 10.536732 0.151822 30 6 0 -0.612061 11.000280 0.959346 31 6 0 -0.703516 10.541396 2.257948 32 1 0 4.029044 12.287954 4.982890 33 1 0 0.047254 12.817216 3.931545 34 1 0 1.001548 7.861366 5.326695 35 1 0 -2.084779 8.971390 4.123434 36 1 0 -2.727148 7.231302 8.980376 37 1 0 -1.121320 6.686795 10.484318 38 1 0 0.469763 5.590336 11.990849 39 1 0 3.104861 4.860932 8.684478 40 1 0 1.490009 5.946578 7.168349 41 1 0 1.939328 8.473085 2.378999 42 1 0 0.526708 10.868998 -0.869545 43 1 0 -1.338845 11.711814 0.596612 44 1 0 -0.907941 10.830797 5.206119 45 1 0 0.197114 9.919353 6.241629 46 1 0 -0.406002 6.452279 3.720480 47 1 0 -2.172319 6.512829 3.626475 48 1 0 -1.194019 7.384733 2.440863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844589 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649284 4.215697 4.782661 0.000000 5 N 5.381027 3.409289 5.618999 3.010767 0.000000 6 N 6.196247 4.676308 5.738311 3.116388 1.348558 7 N 7.487600 4.510281 5.761685 4.812958 2.185662 8 N 2.551202 5.225142 7.394475 2.798492 4.521406 9 N 9.328919 12.571108 13.225185 9.010478 10.429973 10 C 7.360138 5.139228 5.791542 4.236092 2.076466 11 C 6.299332 3.296330 5.629755 4.135094 1.343035 12 C 3.966179 2.905771 5.891892 2.415143 1.441834 13 C 3.993365 2.857066 4.868387 1.404375 2.493453 14 C 2.844227 3.065793 5.789565 2.437040 3.823111 15 C 3.753387 3.991354 5.465170 2.907492 5.033198 16 C 1.731700 4.204735 7.105282 2.957839 4.299813 17 C 1.712212 6.239963 9.476325 4.995080 5.949122 18 C 2.538591 6.273383 8.764436 4.102710 5.464255 19 C 8.172339 11.460732 12.317712 7.981817 9.425123 20 C 3.975781 7.546336 9.493910 4.777147 6.239564 21 C 4.689042 8.628719 10.861268 6.112360 7.259501 22 C 6.060376 9.844519 11.674405 6.989793 8.194669 23 C 6.749591 10.109043 11.264704 6.774062 8.244282 24 C 6.283786 9.208953 9.954454 5.600760 7.364241 25 C 4.971587 7.899454 8.997281 4.467664 6.313419 26 C 5.202646 2.364317 3.615052 2.348555 2.872232 27 C 6.351998 3.614043 2.343183 2.638607 3.661517 28 C 7.502219 4.067178 1.343407 4.019805 4.604372 29 C 7.738229 3.611850 2.346847 4.929152 4.933294 30 C 6.830044 2.344242 3.602206 4.779945 4.374148 31 C 5.527657 1.356269 4.054578 3.668433 3.340602 32 H 8.278077 6.185893 6.180697 4.913239 3.114602 33 H 6.214734 2.660761 5.870599 4.673423 2.126148 34 H 4.146274 4.754666 5.716504 0.972072 3.441636 35 H 2.843361 2.357974 6.089106 3.348225 4.013588 36 H 2.443089 7.129097 10.549789 6.052254 6.849068 37 H 4.411443 8.642877 11.384173 6.627360 7.500468 38 H 6.754416 10.701774 12.725916 8.015785 9.050633 39 H 7.106549 9.648446 9.800295 5.768640 7.685582 40 H 4.913994 7.288290 7.977662 3.592763 5.782899 41 H 6.502488 4.497862 2.584180 2.245943 3.927263 42 H 8.762176 4.498407 2.586498 5.968666 5.893121 43 H 7.264993 2.557231 4.498852 5.744074 5.027246 44 H 3.697166 2.322662 6.407235 3.345404 2.051715 45 H 3.622446 3.890768 6.706721 2.571386 2.056593 46 H 4.225123 4.805214 5.411462 2.564167 5.211197 47 H 3.539552 4.577295 6.402701 3.901769 5.932278 48 H 4.648274 3.725634 4.679558 3.268537 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844689 6.685058 0.000000 9 N 9.800618 12.008844 7.607229 0.000000 10 C 1.318834 1.356036 6.146608 10.855196 0.000000 11 C 2.201665 1.318032 5.759855 11.721648 2.082381 12 C 2.439070 3.586825 3.289176 9.913024 3.466702 13 C 3.202038 4.418094 2.955680 9.964668 4.225427 14 C 4.645021 5.818810 2.463786 10.009261 5.716110 15 C 5.693740 6.888559 3.133563 10.287183 6.728302 16 C 4.967972 6.462351 1.301272 8.865905 6.185765 17 C 6.454835 8.095324 2.300780 7.744555 7.708656 18 C 5.732430 7.613917 1.376304 6.844106 7.037340 19 C 8.875113 11.091645 6.465481 1.159261 9.984241 20 C 6.211035 8.284321 2.455643 5.378069 7.506467 21 C 7.213151 9.245003 3.729028 4.819456 8.466436 22 C 7.956895 10.070576 4.867339 3.501111 9.165541 23 C 7.822240 10.031974 5.070937 2.586498 9.002262 24 C 6.908645 9.155195 4.228779 3.502166 8.105202 25 C 6.045282 8.245320 2.849416 4.821269 7.313458 26 C 3.632385 4.166416 4.412012 11.316107 4.266782 27 C 4.012322 4.538959 5.170778 11.532294 4.476998 28 C 4.977536 4.960439 6.513289 12.857298 5.135865 29 C 5.566564 5.072354 7.180492 13.915874 5.588313 30 C 5.295736 4.731806 6.659309 13.745456 5.415156 31 C 4.379658 4.266374 5.336993 12.507553 4.775118 32 H 2.094258 2.144530 6.876227 10.879759 1.077355 33 H 3.224549 2.146541 6.090062 12.472477 3.140075 34 H 3.485810 5.403756 1.970504 8.147482 4.730770 35 H 5.066327 5.870419 3.315025 10.915242 6.009332 36 H 7.341694 8.952945 3.340348 7.705036 8.574181 37 H 7.603989 9.498289 4.074761 5.620175 8.837404 38 H 8.823242 10.887636 5.825356 3.481972 9.999522 39 H 7.091748 9.350339 4.862273 3.484480 8.222561 40 H 5.509794 7.694853 2.492167 5.633037 6.771730 41 H 3.961283 4.908526 4.923701 10.758064 4.542993 42 H 6.478374 5.758541 8.249021 14.924083 6.355006 43 H 6.050918 5.203938 7.413687 14.634341 6.075017 44 H 3.282401 3.901273 3.764698 10.637456 4.106548 45 H 2.613195 4.194676 2.693780 8.933698 3.810655 46 H 5.622788 7.070269 2.925500 9.532119 6.709257 47 H 6.653956 7.842345 3.442649 10.483800 7.719864 48 H 5.885563 6.796037 4.133428 11.228554 6.765426 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436321 1.547783 0.000000 14 C 4.696378 2.529180 1.560433 0.000000 15 C 5.865366 3.896806 2.549785 1.529047 0.000000 16 C 5.366271 2.891887 2.504234 1.499542 2.477738 17 C 7.055556 4.643962 4.773100 3.903977 4.683670 18 C 6.702917 4.263233 4.239921 3.656831 4.326622 19 C 10.730913 8.838396 8.884828 8.882447 9.191982 20 C 7.543678 5.242796 5.251825 4.913121 5.438539 21 C 8.526961 6.306708 6.508811 6.130937 6.726416 22 C 9.481643 7.379015 7.568506 7.321339 7.830207 23 C 9.563760 7.550171 7.588019 7.508989 7.869140 24 C 8.701064 6.691068 6.546020 6.559003 6.807605 25 C 7.655399 5.490865 5.291800 5.200811 5.507410 26 C 3.285399 2.527529 1.516868 2.516052 3.004686 27 C 4.012963 3.634663 2.525448 3.555498 3.569369 28 C 4.594269 4.770252 3.793312 4.696534 4.573526 29 C 4.610228 5.105790 4.333937 5.072114 5.081784 30 C 3.982735 4.384468 3.832074 4.406080 4.702690 31 C 3.267995 3.082676 2.547075 3.133267 3.707956 32 H 3.122399 4.452602 5.121444 6.637240 7.566273 33 H 1.077265 2.825045 3.696279 4.708096 5.894012 34 H 4.693612 2.632547 1.919702 2.485205 3.015899 35 H 4.637690 2.754617 2.157689 1.089726 2.154199 36 H 7.921206 5.584545 5.822971 4.937064 5.689263 37 H 8.699780 6.482651 6.813175 6.306005 7.011218 38 H 10.306131 8.250300 8.534664 8.253744 8.806870 39 H 9.007009 7.137800 6.876280 7.026591 7.142725 40 H 7.115779 4.987079 4.558906 4.567110 4.734419 41 H 4.517768 3.892139 2.721474 3.781401 3.656762 42 H 5.433604 6.152780 5.413272 6.115519 6.038224 43 H 4.441314 5.042812 4.676274 5.094424 5.453783 44 H 2.642315 1.086435 2.182589 2.664606 4.135037 45 H 3.274048 1.087406 2.157157 2.844981 4.211323 46 H 6.178742 4.173372 2.770778 2.157402 1.088295 47 H 6.753102 4.686828 3.498805 2.163998 1.088418 48 H 5.816560 4.236165 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598629 5.684846 0.000000 20 C 3.586408 2.530903 1.466113 4.218809 0.000000 21 C 4.713986 3.015915 2.496426 3.708662 1.398727 22 C 5.964502 4.393017 3.763986 2.446815 2.417086 23 C 6.305803 5.195763 4.257615 1.427237 2.791573 24 C 5.520898 4.937780 3.753298 2.446975 2.417452 25 C 4.140234 3.760636 2.478907 3.709735 1.398107 26 C 3.835226 6.192162 5.724318 10.263402 6.737372 27 C 4.829023 7.189601 6.533417 10.541573 7.367423 28 C 6.072252 8.468129 7.877779 11.884953 8.743559 29 C 6.522443 8.910947 8.509078 12.905200 9.520549 30 C 5.828072 8.133089 7.910506 12.686975 9.048360 31 C 4.498945 6.780100 6.559993 11.430308 7.715594 32 H 7.054994 8.491496 7.722539 10.091736 8.026197 33 H 5.476283 7.188353 7.020937 11.444621 8.013695 34 H 2.477797 4.222193 3.211613 7.092536 3.809384 35 H 2.117408 4.259054 4.326420 9.774868 5.691086 36 H 3.478919 1.076091 2.207045 6.598468 2.933859 37 H 4.824919 2.719834 2.721745 4.570932 2.155494 38 H 6.851601 5.051569 4.634997 2.666802 3.396735 39 H 6.157436 5.875396 4.619372 2.667672 3.397083 40 H 3.755497 4.031169 2.676361 4.581131 2.144024 41 H 4.849690 7.105760 6.273067 9.809500 6.926049 42 H 7.579713 9.970713 9.581139 13.927794 10.589093 43 H 6.472936 8.681431 8.600558 13.558820 9.809220 44 H 3.045691 4.663151 4.600431 9.538714 5.745202 45 H 2.629417 3.927514 3.453224 7.856571 4.313499 46 H 2.745255 4.784265 4.142023 8.473444 5.015590 47 H 2.699372 4.527246 4.395818 9.380050 5.560167 48 H 3.427709 5.714058 5.375584 10.150991 6.475626 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015903 9.055260 9.003815 7.891239 6.680187 27 C 8.708975 9.622359 9.375602 8.147236 7.054315 28 C 10.085909 11.003941 10.739462 9.492787 8.420481 29 C 10.820840 11.835726 11.699299 10.512298 9.362632 30 C 10.278481 11.387187 11.411158 10.322181 9.090538 31 C 8.922158 10.050146 10.129325 9.089887 7.830309 32 H 8.945911 9.509454 9.230367 8.339606 7.699768 33 H 8.978992 10.029816 10.218233 9.385286 8.257468 34 H 5.153451 6.031262 5.848694 4.709245 3.525529 35 H 6.801673 8.063662 8.378198 7.512120 6.140205 36 H 2.910890 4.235713 5.266983 5.287548 4.292787 37 H 1.080678 2.126283 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399314 2.150516 1.080279 2.141602 40 H 3.385980 3.861934 3.384332 2.136881 1.079676 41 H 8.290051 9.091650 8.712549 7.427753 6.432360 42 H 11.895509 12.901766 12.739634 11.533224 10.403172 43 H 10.988156 12.147117 12.256041 11.217135 9.955630 44 H 6.706032 7.876847 8.209132 7.450298 6.202396 45 H 5.305788 6.352951 6.569284 5.800838 4.634880 46 H 6.365124 7.340214 7.213000 6.060424 4.840753 47 H 6.750589 7.895009 8.042816 7.080918 5.780461 48 H 7.781872 8.869201 8.853059 7.736139 6.466571 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385749 1.380328 32 H 5.149626 5.149237 5.730196 6.281034 6.275897 33 H 3.380916 4.288221 4.715991 4.429873 3.545409 34 H 3.182047 3.591198 4.972926 5.854772 5.615181 35 H 2.708617 3.937672 4.875912 4.948122 4.036923 36 H 7.235131 8.258238 9.529976 9.937615 9.111297 37 H 8.323984 9.154075 10.513229 11.133263 10.468553 38 H 10.034904 10.648841 12.031284 12.830906 12.334176 39 H 8.109410 8.183266 9.480730 10.594547 10.544419 40 H 5.853446 6.107327 7.455478 8.452933 8.277096 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896232 4.194359 5.172794 5.233393 4.260441 45 H 3.444035 4.433393 5.669204 6.124978 5.452127 46 H 3.360005 3.612951 4.718064 5.485959 5.324532 47 H 3.996495 4.612451 5.524010 5.913598 5.448412 48 H 2.664219 3.039707 3.796371 4.215548 3.950411 31 32 33 34 35 31 C 0.000000 32 H 5.733490 0.000000 33 H 2.923002 4.152120 0.000000 34 H 4.416674 5.373884 5.236179 0.000000 35 H 2.802293 7.008359 4.401450 3.493623 0.000000 36 H 7.761627 9.337867 8.024365 5.258283 5.199080 37 H 9.094266 9.389619 9.049114 5.699760 6.827040 38 H 10.982665 10.326570 10.833221 7.060547 8.936075 39 H 9.384652 8.349642 9.759190 4.970034 8.039363 40 H 7.073608 7.171888 7.730724 2.701239 5.585705 41 H 3.358151 5.069556 4.986162 3.153180 4.414158 42 H 3.376682 6.966405 5.203450 6.903964 5.945638 43 H 2.129215 6.955977 3.776899 6.532769 4.528224 44 H 2.969387 5.152374 2.546134 3.532451 2.452458 45 H 4.131318 4.677434 3.708983 2.391554 3.254600 46 H 4.352975 7.437636 6.384545 2.558642 3.053945 47 H 4.501066 8.581890 6.690655 3.844831 2.509811 48 H 3.199776 7.601570 5.768428 3.657283 2.478302 36 37 38 39 40 36 H 0.000000 37 H 2.266498 0.000000 38 H 4.687852 2.450184 0.000000 39 H 6.302265 4.943056 4.290438 0.000000 40 H 4.766380 4.285162 4.942096 2.466784 0.000000 41 H 8.179010 8.846163 10.141870 7.359700 5.433507 42 H 10.992787 12.211348 13.901699 11.576834 9.474487 43 H 9.606762 11.093460 13.060329 11.493245 9.188475 44 H 5.523667 6.713991 8.682917 7.990047 5.784125 45 H 4.824693 5.494370 7.201961 6.325355 4.279407 46 H 5.801819 6.805600 8.361155 6.284889 3.967165 47 H 5.430313 6.940092 8.820110 7.494050 5.126222 48 H 6.718576 8.074007 9.858512 7.989535 5.623293 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517984 0.000000 44 H 4.653853 6.242865 4.712688 0.000000 45 H 4.477378 7.181870 6.118685 1.767529 0.000000 46 H 3.373989 6.437832 6.188009 4.650859 4.329035 47 H 4.722757 6.817268 6.074882 4.768519 4.904859 48 H 3.317559 5.104880 4.705939 4.427622 4.775497 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390044 0.0703933 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4044888840 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3646437340 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000005 0.000018 -0.000022 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1365 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3254. Iteration 1 A^-1*A deviation from orthogonality is 3.31D-15 for 2749 2633. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000007 0.000004286 0.000001508 2 9 0.000002390 0.000003584 0.000001645 3 9 -0.000001765 -0.000001426 -0.000000802 4 8 -0.000000755 -0.000000930 -0.000000457 5 7 0.000003828 -0.000001017 0.000000328 6 7 0.000003513 -0.000002809 -0.000000293 7 7 0.000005887 -0.000002226 0.000000336 8 7 -0.000001221 0.000000937 -0.000000009 9 7 -0.000003325 -0.000006252 -0.000002776 10 6 0.000004870 -0.000003689 -0.000000457 11 6 0.000005034 -0.000000705 0.000000681 12 6 0.000002459 0.000000448 0.000000561 13 6 0.000000224 0.000000627 0.000000251 14 6 -0.000000792 0.000002556 0.000000751 15 6 -0.000002999 0.000002849 0.000000436 16 6 -0.000000600 0.000002339 0.000000839 17 6 -0.000000494 0.000002930 0.000000933 18 6 -0.000001000 0.000001212 0.000000103 19 6 -0.000002832 -0.000005064 -0.000002244 20 6 -0.000001453 -0.000000483 -0.000000429 21 6 -0.000000961 -0.000000421 -0.000000202 22 6 -0.000001351 -0.000001964 -0.000000963 23 6 -0.000002400 -0.000003486 -0.000001627 24 6 -0.000002907 -0.000003551 -0.000001590 25 6 -0.000002405 -0.000002072 -0.000001168 26 6 0.000000331 0.000000855 0.000000426 27 6 -0.000000682 -0.000000414 -0.000000311 28 6 -0.000000781 -0.000000175 -0.000000156 29 6 0.000000348 0.000001223 0.000000444 30 6 0.000001375 0.000002514 0.000001028 31 6 0.000001233 0.000002340 0.000001026 32 1 0.000005156 -0.000005152 -0.000000856 33 1 0.000005354 0.000000821 0.000001236 34 1 -0.000001026 -0.000000956 -0.000000477 35 1 -0.000000041 0.000003801 0.000001276 36 1 -0.000000151 0.000003507 0.000001180 37 1 -0.000000201 0.000000787 0.000000245 38 1 -0.000001027 -0.000001856 -0.000000821 39 1 -0.000003681 -0.000004761 -0.000002290 40 1 -0.000002847 -0.000002058 -0.000001242 41 1 -0.000001590 -0.000001502 -0.000000813 42 1 0.000000261 0.000001334 0.000000518 43 1 0.000002193 0.000003629 0.000001633 44 1 0.000003104 0.000001871 0.000001187 45 1 0.000002409 -0.000000003 0.000000421 46 1 -0.000003799 0.000001506 -0.000000155 47 1 -0.000003772 0.000004055 0.000000716 48 1 -0.000003103 0.000002962 0.000000430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006252 RMS 0.000002235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000039 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 56 DE= 7.28D-12 DEPred=-2.48D-11 R=-2.93D-01 Trust test=-2.93D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00204 0.00238 0.00297 0.00345 0.00613 Eigenvalues --- 0.00861 0.01133 0.01371 0.01689 0.01787 Eigenvalues --- 0.01841 0.01888 0.01924 0.02109 0.02122 Eigenvalues --- 0.02183 0.02193 0.02227 0.02238 0.02242 Eigenvalues --- 0.02248 0.02257 0.02269 0.02277 0.02282 Eigenvalues --- 0.02298 0.02311 0.02318 0.02324 0.02540 Eigenvalues --- 0.02654 0.02726 0.02919 0.03867 0.04581 Eigenvalues --- 0.04969 0.05119 0.05372 0.05449 0.05625 Eigenvalues --- 0.05704 0.05887 0.06119 0.06513 0.06895 Eigenvalues --- 0.07457 0.08156 0.08363 0.09626 0.12808 Eigenvalues --- 0.15470 0.15762 0.15803 0.15902 0.15979 Eigenvalues --- 0.15999 0.16001 0.16002 0.16003 0.16008 Eigenvalues --- 0.16049 0.16083 0.16258 0.16845 0.17350 Eigenvalues --- 0.19037 0.19329 0.20581 0.22050 0.22188 Eigenvalues --- 0.22852 0.22946 0.23152 0.23880 0.23931 Eigenvalues --- 0.24412 0.24603 0.24616 0.24988 0.25002 Eigenvalues --- 0.25233 0.25582 0.25797 0.26108 0.26945 Eigenvalues --- 0.29501 0.29890 0.30868 0.31494 0.32443 Eigenvalues --- 0.33378 0.34262 0.34729 0.34949 0.35030 Eigenvalues --- 0.35097 0.35175 0.35326 0.35840 0.35945 Eigenvalues --- 0.35952 0.35990 0.36025 0.36089 0.36168 Eigenvalues --- 0.36382 0.36476 0.36544 0.36819 0.38079 Eigenvalues --- 0.39306 0.40551 0.41474 0.42380 0.42927 Eigenvalues --- 0.43293 0.43956 0.46110 0.46217 0.46733 Eigenvalues --- 0.47213 0.47567 0.47617 0.48110 0.48435 Eigenvalues --- 0.48852 0.49296 0.50196 0.52148 0.52822 Eigenvalues --- 0.53300 0.53739 0.54724 0.55919 0.60223 Eigenvalues --- 0.63825 0.67314 1.28663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-2.75466704D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.03771206D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003975 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 -0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 -0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65388 R6 1.83695 0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 -0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 -0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 -0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 -0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 -0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 -0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 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-0.00000 1.85595 A3 1.91577 0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12652 0.00000 0.00000 0.00000 0.00000 2.12652 A5 2.23828 -0.00000 0.00000 -0.00000 -0.00000 2.23828 A6 1.78433 0.00000 0.00000 0.00000 0.00000 1.78433 A7 1.78512 -0.00000 0.00000 0.00000 0.00000 1.78512 A8 1.95843 -0.00000 0.00000 0.00000 0.00000 1.95843 A9 2.01205 0.00000 0.00000 -0.00000 -0.00000 2.01205 A10 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A11 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A12 1.92748 -0.00000 0.00000 -0.00000 -0.00000 1.92748 A13 2.13866 -0.00000 0.00000 0.00000 0.00000 2.13866 A14 2.21698 0.00000 0.00000 -0.00000 -0.00000 2.21698 A15 1.97194 -0.00000 0.00000 -0.00000 -0.00000 1.97194 A16 1.87898 0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.88470 0.00000 0.00000 0.00000 0.00000 1.88470 A18 1.93174 0.00000 0.00000 0.00000 0.00000 1.93174 A19 1.89592 -0.00000 0.00000 0.00000 0.00000 1.89592 A20 1.89888 0.00000 0.00000 0.00000 0.00000 1.89888 A21 1.91452 -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 0.000040 0.000004 NO Predicted change in Energy=-1.533466D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901850 8.101455 6.704197 2 9 0 -1.704616 11.027376 3.033253 3 9 0 2.317905 9.179427 -0.077781 4 8 0 1.178722 8.316896 4.486444 5 7 0 1.080412 11.284850 4.982746 6 7 0 2.363003 11.070263 5.339849 7 7 0 2.165393 13.019797 4.214701 8 7 0 -0.479055 7.325833 6.511564 9 7 0 3.573598 4.012799 12.031506 10 6 0 2.969521 12.137789 4.858342 11 6 0 0.983845 12.443667 4.310764 12 6 0 0.046636 10.313044 5.239233 13 6 0 0.063798 9.133619 4.237088 14 6 0 -1.256569 8.316978 4.394171 15 6 0 -1.258404 7.086951 3.485867 16 6 0 -1.425896 7.893481 5.822669 17 6 0 -2.170093 7.374638 8.070923 18 6 0 -0.876437 7.028207 7.795199 19 6 0 2.818883 4.524009 11.315298 20 6 0 0.069646 6.386336 8.713031 21 6 0 -0.206020 6.278539 10.080080 22 6 0 0.689015 5.667104 10.935956 23 6 0 1.889063 5.153230 10.434093 24 6 0 2.177887 5.258837 9.071008 25 6 0 1.273053 5.869992 8.223230 26 6 0 0.190195 9.631056 2.809689 27 6 0 1.219906 9.176774 1.992218 28 6 0 1.314249 9.633873 0.690916 29 6 0 0.417199 10.536736 0.151824 30 6 0 -0.612058 11.000293 0.959354 31 6 0 -0.703511 10.541405 2.257955 32 1 0 4.029074 12.287914 4.982847 33 1 0 0.047271 12.817223 3.931575 34 1 0 1.001542 7.861353 5.326689 35 1 0 -2.084781 8.971405 4.123443 36 1 0 -2.727168 7.231263 8.980363 37 1 0 -1.121382 6.686685 10.484301 38 1 0 0.469709 5.590249 11.990835 39 1 0 3.104922 4.861061 8.684508 40 1 0 1.490062 5.946685 7.168373 41 1 0 1.939310 8.473064 2.378986 42 1 0 0.526701 10.869004 -0.869543 43 1 0 -1.338835 11.711836 0.596627 44 1 0 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6.239975 9.476327 4.995088 5.949149 18 C 2.538591 6.273385 8.764439 4.102714 5.464262 19 C 8.172340 11.460719 12.317716 7.981814 9.425097 20 C 3.975781 7.546333 9.493914 4.777149 6.239560 21 C 4.689041 8.628732 10.861284 6.112379 7.259537 22 C 6.060376 9.844526 11.674421 6.989808 8.194691 23 C 6.749593 10.109033 11.264709 6.774061 8.244262 24 C 6.283788 9.208928 9.954445 5.600739 7.364181 25 C 4.971590 7.899430 8.997270 4.467641 6.313362 26 C 5.202655 2.364317 3.615052 2.348555 2.872229 27 C 6.352002 3.614043 2.343183 2.638607 3.661516 28 C 7.502223 4.067178 1.343407 4.019804 4.604369 29 C 7.738234 3.611850 2.346847 4.929152 4.933289 30 C 6.830054 2.344243 3.602206 4.779945 4.374141 31 C 5.527669 1.356269 4.054578 3.668433 3.340595 32 H 8.278116 6.185877 6.180676 4.913238 3.114602 33 H 6.214758 2.660759 5.870628 4.673436 2.126149 34 H 4.146281 4.754665 5.716505 0.972072 3.441634 35 H 2.843361 2.357977 6.089106 3.348224 4.013587 36 H 2.443088 7.129110 10.549791 6.052264 6.849100 37 H 4.411442 8.642909 11.384201 6.627394 7.500541 38 H 6.754414 10.701791 12.725939 8.015809 9.050677 39 H 7.106552 9.648408 9.800275 5.768603 7.685489 40 H 4.913999 7.288251 7.977637 3.592711 5.782800 41 H 6.502490 4.497863 2.584180 2.245943 3.927265 42 H 8.762181 4.498407 2.586498 5.968666 5.893115 43 H 7.265004 2.557231 4.498852 5.744074 5.027238 44 H 3.697196 2.322663 6.407238 3.345404 2.051715 45 H 3.622485 3.890769 6.706720 2.571385 2.056594 46 H 4.225109 4.805213 5.411452 2.564163 5.211195 47 H 3.539522 4.577299 6.402697 3.901767 5.932277 48 H 4.648257 3.725633 4.679556 3.268539 5.181230 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844684 6.685052 0.000000 9 N 9.800592 12.008809 7.607230 0.000000 10 C 1.318834 1.356036 6.146603 10.855167 0.000000 11 C 2.201665 1.318032 5.759846 11.721613 2.082381 12 C 2.439070 3.586825 3.289165 9.912998 3.466703 13 C 3.202033 4.418097 2.955676 9.964659 4.225425 14 C 4.645018 5.818810 2.463788 10.009263 5.716108 15 C 5.693734 6.888559 3.133575 10.287205 6.728298 16 C 4.967979 6.462356 1.301272 8.865906 6.185771 17 C 6.454871 8.095351 2.300780 7.744557 7.708690 18 C 5.732446 7.613925 1.376304 6.844106 7.037354 19 C 8.875091 11.091615 6.465482 1.159261 9.984218 20 C 6.211040 8.284319 2.455643 5.378069 7.506471 21 C 7.213203 9.245044 3.729032 4.819455 8.466488 22 C 7.956932 10.070603 4.867341 3.501110 9.165580 23 C 7.822226 10.031953 5.070939 2.586497 9.002247 24 C 6.908581 9.155128 4.228778 3.502166 8.105135 25 C 6.045221 8.245259 2.849414 4.821269 7.313396 26 C 3.632371 4.166417 4.412010 11.316101 4.266772 27 C 4.012306 4.538965 5.170777 11.532294 4.476988 28 C 4.977518 4.960443 6.513289 12.857298 5.135851 29 C 5.566544 5.072351 7.180492 13.915871 5.588294 30 C 5.295717 4.731798 6.659308 13.745448 5.415137 31 C 4.379642 4.266367 5.336991 12.507544 4.775103 32 H 2.094259 2.144530 6.876224 10.879733 1.077355 33 H 3.224549 2.146541 6.090052 12.472439 3.140075 34 H 3.485807 5.403759 1.970502 8.147479 4.730770 35 H 5.066323 5.870416 3.315024 10.915241 6.009328 36 H 7.341737 8.952978 3.340348 7.705040 8.574224 37 H 7.604083 9.498372 4.074767 5.620174 8.837501 38 H 8.823306 10.887690 5.825360 3.481971 9.999590 39 H 7.091641 9.350233 4.862270 3.484480 8.222447 40 H 5.509680 7.694749 2.492161 5.633037 6.771617 41 H 3.961271 4.908538 4.923701 10.758067 4.542989 42 H 6.478353 5.758538 8.249021 14.924081 6.354986 43 H 6.050899 5.203925 7.413686 14.634331 6.074996 44 H 3.282403 3.901271 3.764685 10.637427 4.106548 45 H 2.613199 4.194675 2.693768 8.933667 3.810657 46 H 5.622781 7.070270 2.925517 9.532150 6.709252 47 H 6.653951 7.842346 3.442659 10.483825 7.719860 48 H 5.885555 6.796038 4.133439 11.228579 6.765420 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436326 1.547783 0.000000 14 C 4.696380 2.529180 1.560432 0.000000 15 C 5.865368 3.896806 2.549785 1.529047 0.000000 16 C 5.366275 2.891891 2.504236 1.499542 2.477738 17 C 7.055578 4.643983 4.773109 3.903976 4.683660 18 C 6.702921 4.263236 4.239924 3.656832 4.326626 19 C 10.730882 8.838373 8.884821 8.882450 9.192003 20 C 7.543671 5.242789 5.251825 4.913123 5.438549 21 C 8.526992 6.306732 6.508828 6.130942 6.726417 22 C 9.481661 7.379029 7.568517 7.321344 7.830213 23 C 9.563736 7.550152 7.588014 7.508992 7.869159 24 C 8.701002 6.691019 6.545997 6.559003 6.807635 25 C 7.655341 5.490816 5.291776 5.200810 5.507438 26 C 3.285405 2.527529 1.516868 2.516051 3.004684 27 C 4.012975 3.634663 2.525448 3.555497 3.569365 28 C 4.594281 4.770252 3.793312 4.696533 4.573522 29 C 4.610234 5.105789 4.333937 5.072114 5.081782 30 C 3.982736 4.384467 3.832074 4.406080 4.702689 31 C 3.267995 3.082675 2.547075 3.133268 3.707955 32 H 3.122399 4.452602 5.121440 6.637236 7.566267 33 H 1.077265 2.825045 3.696289 4.708100 5.894019 34 H 4.693614 2.632543 1.919701 2.485206 3.015904 35 H 4.637689 2.754618 2.157689 1.089726 2.154199 36 H 7.921233 5.584570 5.822981 4.937063 5.689251 37 H 8.699849 6.482706 6.813208 6.306014 7.011209 38 H 10.306172 8.250329 8.534684 8.253750 8.806871 39 H 9.006914 7.137727 6.876243 7.026589 7.142763 40 H 7.115684 4.986998 4.558860 4.567107 4.734461 41 H 4.517783 3.892140 2.721474 3.781399 3.656757 42 H 5.433610 6.152779 5.413272 6.115519 6.038222 43 H 4.441310 5.042811 4.676275 5.094426 5.453783 44 H 2.642312 1.086435 2.182589 2.664605 4.135036 45 H 3.274045 1.087406 2.157157 2.844984 4.211325 46 H 6.178744 4.173371 2.770775 2.157402 1.088295 47 H 6.753104 4.686828 3.498804 2.163998 1.088418 48 H 5.816564 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598631 5.684847 0.000000 20 C 3.586409 2.530904 1.466113 4.218809 0.000000 21 C 4.713989 3.015913 2.496426 3.708662 1.398727 22 C 5.964504 4.393016 3.763987 2.446815 2.417087 23 C 6.305804 5.195765 4.257616 1.427237 2.791573 24 C 5.520897 4.937784 3.753299 2.446974 2.417453 25 C 4.140233 3.760640 2.478907 3.709735 1.398107 26 C 3.835227 6.192170 5.724320 10.263397 6.737373 27 C 4.829023 7.189606 6.533420 10.541572 7.367426 28 C 6.072252 8.468133 7.877781 11.884953 8.743561 29 C 6.522444 8.910952 8.509081 12.905197 9.520550 30 C 5.828074 8.133096 7.910508 12.686968 9.048360 31 C 4.498947 6.780108 6.559995 11.430300 7.715593 32 H 7.055002 8.491535 7.722557 10.091715 8.026205 33 H 5.476285 7.188368 7.020935 11.444587 8.013684 34 H 2.477798 4.222201 3.211617 7.092533 3.809386 35 H 2.117408 4.259053 4.326419 9.774866 5.691086 36 H 3.478919 1.076091 2.207046 6.598471 2.933861 37 H 4.824924 2.719828 2.721746 4.570931 2.155494 38 H 6.851604 5.051566 4.634997 2.666802 3.396735 39 H 6.157435 5.875400 4.619373 2.667673 3.397083 40 H 3.755495 4.031176 2.676363 4.581130 2.144025 41 H 4.849689 7.105763 6.273070 9.809503 6.926052 42 H 7.579714 9.970718 9.581141 13.927792 10.589095 43 H 6.472939 8.681439 8.600561 13.558812 9.809220 44 H 3.045692 4.663169 4.600430 9.538687 5.745191 45 H 2.629424 3.927544 3.453230 7.856543 4.313491 46 H 2.745257 4.784259 4.142030 8.473473 5.015607 47 H 2.699369 4.527227 4.395818 9.380073 5.560176 48 H 3.427709 5.714050 5.375587 10.151014 6.475637 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782270 2.421044 1.397344 0.000000 25 C 2.408830 2.782291 2.404397 1.382375 0.000000 26 C 8.015919 9.055273 9.003811 7.891219 6.680167 27 C 8.708992 9.622373 9.375602 8.147221 7.054300 28 C 10.085926 11.003955 10.739463 9.492774 8.420467 29 C 10.820856 11.835738 11.699298 10.512282 9.362617 30 C 10.278496 11.387198 11.411154 10.322162 9.090519 31 C 8.922173 10.050156 10.129319 9.089866 7.830289 32 H 8.945971 9.509502 9.230355 8.339537 7.699706 33 H 8.979012 10.029825 10.218206 9.385227 8.257413 34 H 5.153469 6.031275 5.848692 4.709225 3.525506 35 H 6.801676 8.063664 8.378198 7.512116 6.140201 36 H 2.910885 4.235711 5.266987 5.287556 4.292794 37 H 1.080678 2.126282 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398984 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384331 2.136880 1.079676 41 H 8.290069 9.091666 8.712552 7.427741 6.432346 42 H 11.895524 12.901779 12.739634 11.533210 10.403158 43 H 10.988170 12.147127 12.256035 11.217115 9.955611 44 H 6.706049 7.876853 8.209109 7.450249 6.202348 45 H 5.305816 6.352965 6.569261 5.800781 4.634822 46 H 6.365130 7.340226 7.213027 6.060463 4.840791 47 H 6.750579 7.895007 8.042836 7.080958 5.780499 48 H 7.781875 8.869210 8.853079 7.736168 6.466597 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711196 2.385750 1.380329 32 H 5.149613 5.149222 5.730174 6.281008 6.275872 33 H 3.380934 4.288245 4.716018 4.429897 3.545426 34 H 3.182047 3.591199 4.972927 5.854772 5.615181 35 H 2.708617 3.937671 4.875912 4.948123 4.036925 36 H 7.235139 8.258243 9.529980 9.937621 9.111304 37 H 8.324015 9.154105 10.513258 11.133292 10.468583 38 H 10.034924 10.648864 12.031306 12.830927 12.334196 39 H 8.109376 8.183239 9.480704 10.594519 10.544387 40 H 5.853407 6.107293 7.455448 8.452902 8.277063 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400768 3.862819 3.371302 2.159251 1.079847 44 H 2.896234 4.194362 5.172797 5.233396 4.260443 45 H 3.444035 4.433392 5.669203 6.124977 5.452127 46 H 3.359999 3.612942 4.718055 5.485952 5.324527 47 H 3.996495 4.612448 5.524007 5.913598 5.448415 48 H 2.664218 3.039705 3.796369 4.215546 3.950409 31 32 33 34 35 31 C 0.000000 32 H 5.733471 0.000000 33 H 2.923016 4.152120 0.000000 34 H 4.416674 5.373883 5.236184 0.000000 35 H 2.802295 7.008355 4.401451 3.493624 0.000000 36 H 7.761636 9.337916 8.024383 5.258292 5.199079 37 H 9.094297 9.389726 9.049169 5.699791 6.827048 38 H 10.982684 10.326650 10.833249 7.060567 8.936078 39 H 9.384617 8.349520 9.759104 4.970000 8.039356 40 H 7.073572 7.171770 7.730640 2.701186 5.585699 41 H 3.358152 5.069546 4.986187 3.153181 4.414157 42 H 3.376682 6.966376 5.203474 6.903964 5.945639 43 H 2.129215 6.955950 3.776910 6.532769 4.528227 44 H 2.969389 5.152375 2.546129 3.532446 2.452457 45 H 4.131318 4.677437 3.708979 2.391548 3.254603 46 H 4.352971 7.437629 6.384552 2.558648 3.053945 47 H 4.501068 8.581885 6.690661 3.844834 2.509812 48 H 3.199775 7.601562 5.768438 3.657291 2.478299 36 37 38 39 40 36 H 0.000000 37 H 2.266482 0.000000 38 H 4.687846 2.450182 0.000000 39 H 6.302274 4.943056 4.290438 0.000000 40 H 4.766391 4.285163 4.942096 2.466782 0.000000 41 H 8.179014 8.846192 10.141893 7.359675 5.433474 42 H 10.992792 12.211377 13.901720 11.576808 9.474459 43 H 9.606771 11.093490 13.060347 11.493211 9.188442 44 H 5.523688 6.714037 8.682939 7.989978 5.784052 45 H 4.824726 5.494435 7.201993 6.325272 4.279312 46 H 5.801811 6.805595 8.361161 6.284939 3.967221 47 H 5.430290 6.940064 8.820097 7.494104 5.126284 48 H 6.718565 8.074002 9.858516 7.989573 5.623331 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653856 6.242868 4.712690 0.000000 45 H 4.477377 7.181869 6.118685 1.767529 0.000000 46 H 3.373979 6.437825 6.188005 4.650857 4.329037 47 H 4.722752 6.817268 6.074885 4.768518 4.904862 48 H 3.317558 5.104878 4.705937 4.427621 4.775500 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390042 0.0703935 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4044869204 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3646417720 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000009 -0.000015 0.000019 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 47. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 3014 2807. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 47. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1304 830. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000002 0.000004353 0.000001431 2 9 0.000002409 0.000003504 0.000001617 3 9 -0.000001701 -0.000001451 -0.000000846 4 8 -0.000000734 -0.000001003 -0.000000434 5 7 0.000003590 -0.000000834 0.000000282 6 7 0.000003705 -0.000002960 -0.000000305 7 7 0.000005799 -0.000002375 0.000000137 8 7 -0.000001233 0.000000879 0.000000211 9 7 -0.000003212 -0.000006355 -0.000002687 10 6 0.000004833 -0.000003548 -0.000000291 11 6 0.000005063 -0.000000591 0.000000708 12 6 0.000002390 0.000000370 0.000000591 13 6 0.000000288 0.000000906 0.000000286 14 6 -0.000000802 0.000002523 0.000000707 15 6 -0.000003017 0.000002753 0.000000422 16 6 -0.000000820 0.000002450 0.000000593 17 6 -0.000000206 0.000002910 0.000000904 18 6 -0.000001006 0.000001033 0.000000339 19 6 -0.000002841 -0.000005056 -0.000002216 20 6 -0.000001501 -0.000000399 -0.000000430 21 6 -0.000000933 -0.000000392 -0.000000427 22 6 -0.000001459 -0.000001835 -0.000000879 23 6 -0.000002455 -0.000003465 -0.000001598 24 6 -0.000002947 -0.000003557 -0.000001868 25 6 -0.000002496 -0.000002040 -0.000001076 26 6 0.000000254 0.000000908 0.000000302 27 6 -0.000000786 -0.000000373 -0.000000230 28 6 -0.000000833 -0.000000136 -0.000000156 29 6 0.000000294 0.000001230 0.000000463 30 6 0.000001354 0.000002464 0.000001160 31 6 0.000001398 0.000002263 0.000001009 32 1 0.000005147 -0.000005162 -0.000000831 33 1 0.000005461 0.000000785 0.000001253 34 1 -0.000001016 -0.000000899 -0.000000531 35 1 -0.000000013 0.000003808 0.000001310 36 1 -0.000000111 0.000003472 0.000001165 37 1 -0.000000167 0.000000833 0.000000251 38 1 -0.000001000 -0.000001850 -0.000000807 39 1 -0.000003660 -0.000004817 -0.000002282 40 1 -0.000002860 -0.000002123 -0.000001200 41 1 -0.000001558 -0.000001512 -0.000000789 42 1 0.000000271 0.000001335 0.000000509 43 1 0.000002180 0.000003638 0.000001625 44 1 0.000003251 0.000001834 0.000001199 45 1 0.000002384 -0.000000013 0.000000414 46 1 -0.000003835 0.000001501 -0.000000177 47 1 -0.000003780 0.000004049 0.000000703 48 1 -0.000003092 0.000002943 0.000000469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006355 RMS 0.000002236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000046 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 57 DE= -1.27D-11 DEPred=-1.53D-11 R= 8.30D-01 Trust test= 8.30D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00212 0.00267 0.00292 0.00346 0.00612 Eigenvalues --- 0.00859 0.01135 0.01369 0.01689 0.01788 Eigenvalues --- 0.01840 0.01883 0.01924 0.02110 0.02122 Eigenvalues --- 0.02183 0.02193 0.02227 0.02236 0.02242 Eigenvalues --- 0.02248 0.02257 0.02269 0.02277 0.02282 Eigenvalues --- 0.02298 0.02311 0.02318 0.02325 0.02538 Eigenvalues --- 0.02644 0.02728 0.02920 0.03864 0.04573 Eigenvalues --- 0.04975 0.05083 0.05374 0.05441 0.05624 Eigenvalues --- 0.05704 0.05902 0.06102 0.06512 0.06842 Eigenvalues --- 0.07456 0.08058 0.08317 0.09625 0.12804 Eigenvalues --- 0.15448 0.15726 0.15803 0.15902 0.15978 Eigenvalues --- 0.15999 0.16001 0.16002 0.16003 0.16008 Eigenvalues --- 0.16048 0.16076 0.16253 0.16834 0.17355 Eigenvalues --- 0.19040 0.19331 0.20636 0.22050 0.22171 Eigenvalues --- 0.22832 0.22939 0.23147 0.23884 0.23933 Eigenvalues --- 0.24419 0.24608 0.24636 0.24988 0.25001 Eigenvalues --- 0.25229 0.25591 0.25800 0.26066 0.26948 Eigenvalues --- 0.29471 0.29865 0.30841 0.31450 0.32419 Eigenvalues --- 0.33390 0.34305 0.34698 0.34948 0.35033 Eigenvalues --- 0.35097 0.35170 0.35322 0.35839 0.35944 Eigenvalues --- 0.35952 0.35990 0.36024 0.36086 0.36169 Eigenvalues --- 0.36382 0.36478 0.36556 0.36826 0.38068 Eigenvalues --- 0.39317 0.40579 0.41477 0.42386 0.42922 Eigenvalues --- 0.43240 0.43905 0.46110 0.46241 0.46715 Eigenvalues --- 0.47204 0.47561 0.47610 0.48108 0.48411 Eigenvalues --- 0.48847 0.49316 0.50148 0.52193 0.52836 Eigenvalues --- 0.53299 0.53742 0.54703 0.55898 0.60224 Eigenvalues --- 0.63717 0.67317 1.28623 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-4.92982215D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12298244D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004797 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 -0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 -0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 -0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 -0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 -0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 -0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 -0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 -0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 -0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 0.00000 -0.00000 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3.13375 D102 -0.01043 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D103 -0.00195 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D104 3.13706 -0.00000 0.00000 -0.00000 -0.00000 3.13706 D105 0.02911 -0.00000 0.00000 0.00000 0.00000 0.02911 D106 -3.13400 -0.00000 0.00000 0.00000 0.00000 -3.13400 D107 -3.11849 -0.00000 0.00000 0.00000 0.00000 -3.11849 D108 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D109 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D110 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D111 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D112 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D113 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13831 D114 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 D115 0.00455 0.00000 0.00000 0.00000 0.00000 0.00455 D116 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D117 -0.00481 0.00000 0.00000 -0.00000 -0.00000 -0.00481 D118 3.13356 0.00000 0.00000 -0.00000 -0.00000 3.13355 D119 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12212 0.00000 0.00000 -0.00000 -0.00000 3.12212 D122 0.00185 -0.00000 0.00000 -0.00000 -0.00000 0.00185 D123 -0.01631 0.00000 0.00000 -0.00000 -0.00000 -0.01631 D124 -3.13658 -0.00000 0.00000 -0.00000 -0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000298 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.680238D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901833 8.101485 6.704205 2 9 0 -1.704632 11.027354 3.033237 3 9 0 2.317933 9.179448 -0.077766 4 8 0 1.178731 8.316914 4.486454 5 7 0 1.080387 11.284866 4.982751 6 7 0 2.362974 11.070296 5.339878 7 7 0 2.165363 13.019817 4.214706 8 7 0 -0.479051 7.325823 6.511559 9 7 0 3.573582 4.012746 12.031488 10 6 0 2.969488 12.137824 4.858371 11 6 0 0.983819 12.443675 4.310756 12 6 0 0.046617 10.313051 5.239230 13 6 0 0.063799 9.133624 4.237089 14 6 0 -1.256561 8.316969 4.394167 15 6 0 -1.258377 7.086937 3.485870 16 6 0 -1.425890 7.893479 5.822666 17 6 0 -2.170075 7.374670 8.070932 18 6 0 -0.876428 7.028215 7.795200 19 6 0 2.818871 4.523969 11.315284 20 6 0 0.069652 6.386335 8.713029 21 6 0 -0.205978 6.278607 10.080091 22 6 0 0.689052 5.667160 10.935963 23 6 0 1.889058 5.153204 10.434083 24 6 0 2.177845 5.258743 9.070985 25 6 0 1.273018 5.869911 8.223211 26 6 0 0.190198 9.631058 2.809689 27 6 0 1.219921 9.176787 1.992226 28 6 0 1.314265 9.633883 0.690923 29 6 0 0.417207 10.536733 0.151823 30 6 0 -0.612061 11.000279 0.959345 31 6 0 -0.703515 10.541394 2.257947 32 1 0 4.029038 12.287963 4.982893 33 1 0 0.047247 12.817216 3.931546 34 1 0 1.001549 7.861367 5.326696 35 1 0 -2.084778 8.971387 4.123432 36 1 0 -2.727145 7.231308 8.980378 37 1 0 -1.121306 6.686820 10.484322 38 1 0 0.469775 5.590358 11.990852 39 1 0 3.104848 4.860904 8.684472 40 1 0 1.489997 5.946553 7.168344 41 1 0 1.939331 8.473088 2.379001 42 1 0 0.526711 10.868999 -0.869544 43 1 0 -1.338845 11.711811 0.596611 44 1 0 -0.907944 10.830795 5.206118 45 1 0 0.197111 9.919353 6.241629 46 1 0 -0.405998 6.452278 3.720480 47 1 0 -2.172314 6.512826 3.626474 48 1 0 -1.194015 7.384731 2.440862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844586 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649283 4.215697 4.782662 0.000000 5 N 5.381022 3.409289 5.618998 3.010767 0.000000 6 N 6.196243 4.676308 5.738310 3.116388 1.348558 7 N 7.487594 4.510281 5.761686 4.812960 2.185662 8 N 2.551202 5.225142 7.394475 2.798492 4.521408 9 N 9.328918 12.571110 13.225184 9.010478 10.429978 10 C 7.360133 5.139227 5.791542 4.236093 2.076466 11 C 6.299326 3.296330 5.629757 4.135095 1.343035 12 C 3.966174 2.905771 5.891891 2.415143 1.441834 13 C 3.993363 2.857066 4.868387 1.404375 2.493453 14 C 2.844227 3.065793 5.789566 2.437040 3.823111 15 C 3.753390 3.991354 5.465171 2.907492 5.033198 16 C 1.731700 4.204734 7.105282 2.957839 4.299813 17 C 1.712212 6.239961 9.476324 4.995078 5.949117 18 C 2.538590 6.273383 8.764436 4.102709 5.464254 19 C 8.172339 11.460733 12.317711 7.981818 9.425127 20 C 3.975781 7.546336 9.493910 4.777146 6.239564 21 C 4.689042 8.628714 10.861264 6.112355 7.259493 22 C 6.060376 9.844516 11.674402 6.989789 8.194663 23 C 6.749591 10.109044 11.264704 6.774062 8.244286 24 C 6.283785 9.208958 9.954456 5.600765 7.364253 25 C 4.971587 7.899459 8.997284 4.467669 6.313432 26 C 5.202644 2.364317 3.615052 2.348555 2.872232 27 C 6.351997 3.614043 2.343183 2.638607 3.661517 28 C 7.502219 4.067178 1.343407 4.019805 4.604371 29 C 7.738228 3.611850 2.346847 4.929152 4.933294 30 C 6.830043 2.344242 3.602206 4.779945 4.374148 31 C 5.527655 1.356269 4.054578 3.668433 3.340601 32 H 8.278073 6.185892 6.180697 4.913240 3.114602 33 H 6.214727 2.660760 5.870601 4.673424 2.126148 34 H 4.146273 4.754666 5.716504 0.972072 3.441637 35 H 2.843360 2.357974 6.089107 3.348225 4.013588 36 H 2.443090 7.129095 10.549789 6.052253 6.849062 37 H 4.411443 8.642869 11.384167 6.627352 7.500451 38 H 6.754416 10.701769 12.725911 8.015780 9.050621 39 H 7.106549 9.648454 9.800300 5.768648 7.685601 40 H 4.913993 7.288299 7.977669 3.592775 5.782921 41 H 6.502488 4.497862 2.584180 2.245944 3.927263 42 H 8.762176 4.498407 2.586498 5.968667 5.893120 43 H 7.264991 2.557231 4.498852 5.744075 5.027245 44 H 3.697160 2.322662 6.407235 3.345403 2.051715 45 H 3.622441 3.890768 6.706721 2.571386 2.056593 46 H 4.225126 4.805214 5.411463 2.564167 5.211197 47 H 3.539557 4.577295 6.402702 3.901769 5.932278 48 H 4.648276 3.725633 4.679559 3.268537 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844691 6.685060 0.000000 9 N 9.800624 12.008850 7.607229 0.000000 10 C 1.318834 1.356036 6.146610 10.855203 0.000000 11 C 2.201665 1.318032 5.759856 11.721653 2.082381 12 C 2.439070 3.586825 3.289177 9.913027 3.466702 13 C 3.202038 4.418095 2.955680 9.964669 4.225428 14 C 4.645021 5.818810 2.463786 10.009260 5.716110 15 C 5.693740 6.888560 3.133562 10.287180 6.728303 16 C 4.967972 6.462350 1.301273 8.865905 6.185764 17 C 6.454831 8.095318 2.300780 7.744555 7.708651 18 C 5.732430 7.613916 1.376304 6.844105 7.037339 19 C 8.875118 11.091650 6.465481 1.159261 9.984248 20 C 6.211036 8.284322 2.455642 5.378069 7.506468 21 C 7.213142 9.244993 3.729027 4.819456 8.466426 22 C 7.956888 10.070568 4.867338 3.501111 9.165534 23 C 7.822244 10.031978 5.070937 2.586498 9.002267 24 C 6.908660 9.155210 4.228780 3.502166 8.105219 25 C 6.045297 8.245334 2.849417 4.821269 7.313473 26 C 3.632385 4.166417 4.412012 11.316108 4.266782 27 C 4.012321 4.538960 5.170778 11.532294 4.476998 28 C 4.977535 4.960440 6.513289 12.857298 5.135865 29 C 5.566562 5.072355 7.180493 13.915874 5.588312 30 C 5.295734 4.731806 6.659310 13.745456 5.415155 31 C 4.379657 4.266374 5.336994 12.507554 4.775118 32 H 2.094258 2.144530 6.876229 10.879767 1.077355 33 H 3.224549 2.146541 6.090062 12.472481 3.140075 34 H 3.485812 5.403757 1.970504 8.147483 4.730772 35 H 5.066326 5.870418 3.315025 10.915242 6.009332 36 H 7.341689 8.952938 3.340348 7.705036 8.574175 37 H 7.603971 9.498269 4.074759 5.620175 8.837385 38 H 8.823230 10.887623 5.825355 3.481972 9.999509 39 H 7.091773 9.350364 4.862274 3.484479 8.222587 40 H 5.509820 7.694878 2.492168 5.633037 6.771758 41 H 3.961282 4.908528 4.923701 10.758064 4.542993 42 H 6.478372 5.758541 8.249021 14.924083 6.355005 43 H 6.050916 5.203937 7.413687 14.634342 6.075016 44 H 3.282402 3.901273 3.764699 10.637459 4.106548 45 H 2.613195 4.194676 2.693781 8.933701 3.810655 46 H 5.622788 7.070270 2.925499 9.532116 6.709257 47 H 6.653956 7.842346 3.442647 10.483796 7.719864 48 H 5.885563 6.796038 4.133427 11.228551 6.765427 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436321 1.547783 0.000000 14 C 4.696378 2.529180 1.560433 0.000000 15 C 5.865366 3.896806 2.549786 1.529047 0.000000 16 C 5.366271 2.891886 2.504234 1.499542 2.477739 17 C 7.055550 4.643958 4.773098 3.903977 4.683672 18 C 6.702916 4.263231 4.239920 3.656831 4.326622 19 C 10.730917 8.838399 8.884829 8.882446 9.191979 20 C 7.543678 5.242796 5.251825 4.913121 5.438538 21 C 8.526952 6.306701 6.508807 6.130935 6.726417 22 C 9.481636 7.379010 7.568502 7.321338 7.830207 23 C 9.563763 7.550173 7.588020 7.508988 7.869138 24 C 8.701076 6.691077 6.546025 6.559003 6.807601 25 C 7.655411 5.490874 5.291805 5.200811 5.507406 26 C 3.285399 2.527529 1.516868 2.516052 3.004687 27 C 4.012964 3.634663 2.525448 3.555499 3.569370 28 C 4.594270 4.770252 3.793312 4.696534 4.573527 29 C 4.610228 5.105790 4.333937 5.072114 5.081785 30 C 3.982735 4.384468 3.832074 4.406080 4.702690 31 C 3.267996 3.082676 2.547075 3.133267 3.707956 32 H 3.122398 4.452602 5.121445 6.637240 7.566274 33 H 1.077265 2.825045 3.696279 4.708095 5.894012 34 H 4.693613 2.632547 1.919702 2.485205 3.015899 35 H 4.637690 2.754617 2.157689 1.089726 2.154199 36 H 7.921200 5.584540 5.822969 4.937065 5.689266 37 H 8.699762 6.482637 6.813167 6.306002 7.011221 38 H 10.306119 8.250291 8.534658 8.253743 8.806872 39 H 9.007030 7.137814 6.876288 7.026592 7.142719 40 H 7.115801 4.987097 4.558916 4.567112 4.734412 41 H 4.517769 3.892139 2.721474 3.781402 3.656762 42 H 5.433605 6.152779 5.413272 6.115519 6.038225 43 H 4.441314 5.042812 4.676275 5.094425 5.453783 44 H 2.642314 1.086435 2.182589 2.664605 4.135037 45 H 3.274047 1.087406 2.157157 2.844981 4.211323 46 H 6.178743 4.173372 2.770778 2.157402 1.088295 47 H 6.753103 4.686827 3.498805 2.163998 1.088418 48 H 5.816561 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598629 5.684846 0.000000 20 C 3.586408 2.530903 1.466113 4.218808 0.000000 21 C 4.713985 3.015916 2.496425 3.708662 1.398726 22 C 5.964501 4.393017 3.763986 2.446815 2.417086 23 C 6.305802 5.195763 4.257614 1.427237 2.791572 24 C 5.520898 4.937779 3.753298 2.446974 2.417452 25 C 4.140235 3.760635 2.478906 3.709735 1.398107 26 C 3.835226 6.192161 5.724317 10.263403 6.737372 27 C 4.829023 7.189601 6.533417 10.541573 7.367423 28 C 6.072252 8.468129 7.877778 11.884953 8.743558 29 C 6.522443 8.910946 8.509078 12.905200 9.520549 30 C 5.828072 8.133088 7.910505 12.686976 9.048360 31 C 4.498945 6.780098 6.559992 11.430309 7.715594 32 H 7.054994 8.491492 7.722539 10.091743 8.026198 33 H 5.476281 7.188348 7.020935 11.444624 8.013695 34 H 2.477797 4.222192 3.211612 7.092536 3.809383 35 H 2.117408 4.259054 4.326420 9.774868 5.691086 36 H 3.478919 1.076091 2.207045 6.598467 2.933859 37 H 4.824917 2.719835 2.721744 4.570932 2.155494 38 H 6.851600 5.051569 4.634997 2.666802 3.396734 39 H 6.157437 5.875395 4.619372 2.667672 3.397083 40 H 3.755498 4.031168 2.676361 4.581131 2.144024 41 H 4.849690 7.105760 6.273067 9.809500 6.926049 42 H 7.579713 9.970712 9.581138 13.927794 10.589093 43 H 6.472936 8.681430 8.600557 13.558821 9.809220 44 H 3.045690 4.663146 4.600429 9.538717 5.745202 45 H 2.629416 3.927510 3.453222 7.856575 4.313499 46 H 2.745256 4.784267 4.142023 8.473441 5.015589 47 H 2.699372 4.527249 4.395819 9.380046 5.560166 48 H 3.427709 5.714060 5.375584 10.150989 6.475625 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015899 9.055257 9.003815 7.891243 6.680191 27 C 8.708971 9.622356 9.375602 8.147240 7.054319 28 C 10.085906 11.003937 10.739462 9.492790 8.420484 29 C 10.820836 11.835722 11.699299 10.512301 9.362636 30 C 10.278477 11.387184 11.411158 10.322185 9.090542 31 C 8.922154 10.050143 10.129325 9.089891 7.830314 32 H 8.945901 9.509447 9.230372 8.339625 7.699785 33 H 8.978983 10.029809 10.218235 9.385297 8.257478 34 H 5.153447 6.031258 5.848694 4.709249 3.525534 35 H 6.801671 8.063661 8.378198 7.512121 6.140206 36 H 2.910891 4.235714 5.266982 5.287547 4.292785 37 H 1.080678 2.126284 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862539 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861934 3.384332 2.136881 1.079676 41 H 8.290047 9.091647 8.712549 7.427756 6.432364 42 H 11.895505 12.901763 12.739634 11.533228 10.403175 43 H 10.988152 12.147114 12.256041 11.217139 9.955635 44 H 6.706026 7.876842 8.209134 7.450306 6.202404 45 H 5.305780 6.352946 6.569287 5.800849 4.634892 46 H 6.365125 7.340214 7.212998 6.060419 4.840747 47 H 6.750592 7.895011 8.042813 7.080911 5.780453 48 H 7.781872 8.869201 8.853057 7.736135 6.466567 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385749 1.380328 32 H 5.149626 5.149237 5.730195 6.281033 6.275896 33 H 3.380917 4.288222 4.715992 4.429874 3.545409 34 H 3.182047 3.591198 4.972927 5.854772 5.615181 35 H 2.708617 3.937672 4.875912 4.948123 4.036923 36 H 7.235130 8.258237 9.529976 9.937614 9.111295 37 H 8.323976 9.154068 10.513223 11.133256 10.468545 38 H 10.034898 10.648836 12.031279 12.830901 12.334171 39 H 8.109417 8.183273 9.480736 10.594553 10.544426 40 H 5.853454 6.107335 7.455486 8.452940 8.277104 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896232 4.194359 5.172794 5.233393 4.260441 45 H 3.444035 4.433393 5.669204 6.124977 5.452127 46 H 3.360005 3.612952 4.718064 5.485959 5.324532 47 H 3.996496 4.612452 5.524011 5.913599 5.448413 48 H 2.664220 3.039708 3.796372 4.215549 3.950411 31 32 33 34 35 31 C 0.000000 32 H 5.733489 0.000000 33 H 2.923003 4.152120 0.000000 34 H 4.416674 5.373885 5.236180 0.000000 35 H 2.802293 7.008359 4.401449 3.493623 0.000000 36 H 7.761625 9.337862 8.024358 5.258282 5.199080 37 H 9.094258 9.389599 9.049096 5.699753 6.827038 38 H 10.982660 10.326556 10.833209 7.060541 8.936073 39 H 9.384659 8.349672 9.759208 4.970041 8.039364 40 H 7.073617 7.171917 7.730743 2.701251 5.585707 41 H 3.358151 5.069556 4.986163 3.153180 4.414159 42 H 3.376682 6.966403 5.203451 6.903964 5.945638 43 H 2.129215 6.955975 3.776899 6.532769 4.528224 44 H 2.969386 5.152374 2.546133 3.532451 2.452457 45 H 4.131318 4.677434 3.708983 2.391554 3.254600 46 H 4.352975 7.437637 6.384545 2.558642 3.053945 47 H 4.501066 8.581891 6.690654 3.844830 2.509811 48 H 3.199777 7.601571 5.768428 3.657283 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266502 0.000000 38 H 4.687853 2.450184 0.000000 39 H 6.302263 4.943057 4.290438 0.000000 40 H 4.766377 4.285162 4.942096 2.466784 0.000000 41 H 8.179010 8.846157 10.141865 7.359706 5.433515 42 H 10.992786 12.211341 13.901694 11.576840 9.474494 43 H 9.606760 11.093453 13.060323 11.493252 9.188483 44 H 5.523662 6.713977 8.682909 7.990059 5.784140 45 H 4.824687 5.494355 7.201952 6.325371 4.279426 46 H 5.801822 6.805603 8.361157 6.284881 3.967155 47 H 5.430317 6.940098 8.820113 7.494039 5.126210 48 H 6.718578 8.074008 9.858513 7.989530 5.623287 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653853 6.242865 4.712687 0.000000 45 H 4.477378 7.181870 6.118685 1.767529 0.000000 46 H 3.373990 6.437833 6.188009 4.650858 4.329035 47 H 4.722758 6.817269 6.074882 4.768518 4.904859 48 H 3.317560 5.104881 4.705939 4.427622 4.775497 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390045 0.0703933 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4045080286 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3646628788 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000015 0.000018 -0.000023 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3450. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1365 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3450. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1304 830. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000002 0.000004310 0.000001545 2 9 0.000002402 0.000003569 0.000001630 3 9 -0.000001737 -0.000001442 -0.000000824 4 8 -0.000000691 -0.000000956 -0.000000463 5 7 0.000003787 -0.000000991 0.000000303 6 7 0.000003524 -0.000002787 -0.000000264 7 7 0.000005946 -0.000002272 0.000000336 8 7 -0.000001248 0.000000948 -0.000000090 9 7 -0.000003344 -0.000006243 -0.000002785 10 6 0.000004857 -0.000003643 -0.000000473 11 6 0.000005014 -0.000000765 0.000000694 12 6 0.000002469 0.000000441 0.000000559 13 6 0.000000118 0.000000672 0.000000233 14 6 -0.000000795 0.000002565 0.000000715 15 6 -0.000003010 0.000002875 0.000000457 16 6 -0.000000550 0.000002318 0.000000827 17 6 -0.000000577 0.000002919 0.000000936 18 6 -0.000000967 0.000001250 0.000000138 19 6 -0.000002809 -0.000005067 -0.000002249 20 6 -0.000001451 -0.000000501 -0.000000395 21 6 -0.000000990 -0.000000409 -0.000000207 22 6 -0.000001382 -0.000001961 -0.000000960 23 6 -0.000002371 -0.000003512 -0.000001590 24 6 -0.000002891 -0.000003549 -0.000001606 25 6 -0.000002408 -0.000002060 -0.000001191 26 6 0.000000367 0.000000822 0.000000431 27 6 -0.000000686 -0.000000432 -0.000000277 28 6 -0.000000796 -0.000000173 -0.000000127 29 6 0.000000360 0.000001221 0.000000418 30 6 0.000001341 0.000002528 0.000001060 31 6 0.000001211 0.000002370 0.000001032 32 1 0.000005153 -0.000005159 -0.000000857 33 1 0.000005348 0.000000854 0.000001239 34 1 -0.000001026 -0.000000969 -0.000000478 35 1 -0.000000036 0.000003789 0.000001285 36 1 -0.000000146 0.000003496 0.000001174 37 1 -0.000000185 0.000000772 0.000000244 38 1 -0.000001034 -0.000001858 -0.000000805 39 1 -0.000003668 -0.000004760 -0.000002295 40 1 -0.000002840 -0.000002053 -0.000001244 41 1 -0.000001595 -0.000001497 -0.000000812 42 1 0.000000263 0.000001338 0.000000505 43 1 0.000002190 0.000003631 0.000001635 44 1 0.000003121 0.000001879 0.000001192 45 1 0.000002414 -0.000000012 0.000000424 46 1 -0.000003793 0.000001497 -0.000000157 47 1 -0.000003766 0.000004059 0.000000714 48 1 -0.000003097 0.000002950 0.000000423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006243 RMS 0.000002235 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 0.000000048 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 58 DE= 2.41D-11 DEPred=-2.68D-11 R=-8.99D-01 Trust test=-8.99D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00203 0.00237 0.00298 0.00344 0.00613 Eigenvalues --- 0.00862 0.01135 0.01372 0.01689 0.01788 Eigenvalues --- 0.01840 0.01887 0.01924 0.02109 0.02122 Eigenvalues --- 0.02183 0.02193 0.02227 0.02238 0.02242 Eigenvalues --- 0.02248 0.02257 0.02269 0.02278 0.02283 Eigenvalues --- 0.02298 0.02311 0.02318 0.02324 0.02539 Eigenvalues --- 0.02653 0.02728 0.02918 0.03868 0.04587 Eigenvalues --- 0.04970 0.05122 0.05372 0.05450 0.05624 Eigenvalues --- 0.05704 0.05887 0.06124 0.06513 0.06893 Eigenvalues --- 0.07462 0.08160 0.08366 0.09627 0.12809 Eigenvalues --- 0.15464 0.15743 0.15808 0.15902 0.15979 Eigenvalues --- 0.15999 0.16001 0.16002 0.16003 0.16008 Eigenvalues --- 0.16049 0.16082 0.16252 0.16849 0.17353 Eigenvalues --- 0.19037 0.19334 0.20570 0.22050 0.22176 Eigenvalues --- 0.22853 0.22936 0.23154 0.23879 0.23931 Eigenvalues --- 0.24397 0.24606 0.24623 0.24986 0.25003 Eigenvalues --- 0.25239 0.25574 0.25802 0.26126 0.26948 Eigenvalues --- 0.29510 0.29894 0.30872 0.31510 0.32460 Eigenvalues --- 0.33385 0.34258 0.34732 0.34950 0.35030 Eigenvalues --- 0.35097 0.35179 0.35326 0.35840 0.35944 Eigenvalues --- 0.35952 0.35990 0.36024 0.36092 0.36167 Eigenvalues --- 0.36383 0.36476 0.36544 0.36822 0.38085 Eigenvalues --- 0.39316 0.40571 0.41485 0.42390 0.42927 Eigenvalues --- 0.43297 0.43954 0.46111 0.46218 0.46734 Eigenvalues --- 0.47213 0.47563 0.47609 0.48115 0.48425 Eigenvalues --- 0.48849 0.49311 0.50213 0.52139 0.52821 Eigenvalues --- 0.53302 0.53737 0.54733 0.55913 0.60225 Eigenvalues --- 0.63817 0.67315 1.28684 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-4.44957229D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55209 0.44791 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002246 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 -0.00000 -0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 0.00000 -0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65388 R6 1.83695 0.00000 -0.00000 0.00000 -0.00000 1.83695 R7 2.54841 -0.00000 -0.00000 0.00000 0.00000 2.54841 R8 2.53797 -0.00000 -0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 -0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 -0.00000 -0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 -0.00000 -0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 0.00000 2.03591 R17 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 -0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 0.00000 -0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 -0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 -0.00000 0.00000 -0.00000 0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 -0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 0.00000 -0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 -0.00000 -0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 -0.00000 -0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 -0.00000 -0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 -0.00000 -0.00000 0.00000 -0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 -0.00000 -0.00000 0.00000 -0.00000 2.64060 R40 2.61231 0.00000 0.00000 -0.00000 0.00000 2.61231 R41 2.04143 -0.00000 -0.00000 0.00000 0.00000 2.04143 R42 2.04029 0.00000 -0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 -0.00000 -0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 -0.00000 -0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 -0.00000 -0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 0.00000 0.00000 -0.00000 0.00000 2.60844 R51 2.04062 -0.00000 -0.00000 0.00000 0.00000 2.04062 A1 1.56190 0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85596 0.00000 -0.00000 0.00000 -0.00000 1.85595 A3 1.91577 -0.00000 -0.00000 -0.00000 -0.00000 1.91577 A4 2.12652 -0.00000 0.00000 -0.00000 -0.00000 2.12652 A5 2.23828 0.00000 0.00000 0.00000 0.00000 2.23828 A6 1.78433 0.00000 0.00000 -0.00000 0.00000 1.78433 A7 1.78512 -0.00000 0.00000 -0.00000 0.00000 1.78512 A8 1.95843 -0.00000 0.00000 0.00000 0.00000 1.95843 A9 2.01205 0.00000 -0.00000 0.00000 -0.00000 2.01205 A10 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A11 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A12 1.92748 -0.00000 -0.00000 0.00000 -0.00000 1.92748 A13 2.13866 0.00000 0.00000 0.00000 0.00000 2.13866 A14 2.21698 -0.00000 -0.00000 -0.00000 -0.00000 2.21698 A15 1.97194 -0.00000 -0.00000 -0.00000 -0.00000 1.97194 A16 1.87898 0.00000 -0.00000 0.00000 -0.00000 1.87898 A17 1.88470 0.00000 0.00000 -0.00000 -0.00000 1.88470 A18 1.93174 0.00000 0.00000 0.00000 0.00000 1.93174 A19 1.89592 0.00000 -0.00000 -0.00000 -0.00000 1.89592 A20 1.89888 -0.00000 0.00000 0.00000 0.00000 1.89888 A21 1.91452 -0.00000 0.00000 -0.00000 -0.00000 1.91452 A22 1.92787 -0.00000 -0.00000 -0.00000 -0.00000 1.92787 A23 1.86674 -0.00000 -0.00000 -0.00000 -0.00000 1.86674 A24 1.90099 0.00000 0.00000 0.00000 0.00000 1.90099 A25 1.93940 -0.00000 -0.00000 0.00000 0.00000 1.93940 A26 1.91438 0.00000 0.00000 0.00000 0.00000 1.91438 A27 1.94144 -0.00000 -0.00000 -0.00000 -0.00000 1.94144 A28 1.91691 0.00000 0.00000 -0.00000 0.00000 1.91691 A29 1.87947 0.00000 0.00000 0.00000 0.00000 1.87947 A30 1.91619 0.00000 -0.00000 -0.00000 -0.00000 1.91619 A31 1.91199 0.00000 -0.00000 0.00000 -0.00000 1.91199 A32 1.89700 -0.00000 -0.00000 0.00000 -0.00000 1.89700 A33 1.91786 -0.00000 -0.00000 0.00000 -0.00000 1.91786 A34 1.92685 -0.00000 0.00000 -0.00000 0.00000 1.92685 A35 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A36 1.89886 0.00000 0.00000 -0.00000 0.00000 1.89886 A37 1.89673 -0.00000 0.00000 -0.00000 -0.00000 1.89673 A38 1.89439 -0.00000 -0.00000 0.00000 -0.00000 1.89439 A39 1.98566 0.00000 -0.00000 -0.00000 -0.00000 1.98566 A40 2.14989 0.00000 -0.00000 0.00000 -0.00000 2.14989 A41 2.14761 -0.00000 0.00000 -0.00000 0.00000 2.14761 A42 1.92937 -0.00000 0.00000 0.00000 0.00000 1.92937 A43 2.10589 0.00000 -0.00000 -0.00000 -0.00000 2.10588 A44 2.24779 0.00000 0.00000 0.00000 0.00000 2.24780 A45 1.98937 0.00000 -0.00000 -0.00000 -0.00000 1.98937 A46 2.08545 -0.00000 0.00000 -0.00000 -0.00000 2.08545 A47 2.20833 0.00000 0.00000 0.00000 0.00000 2.20833 A48 2.11579 0.00000 0.00000 0.00000 0.00000 2.11579 A49 2.09186 -0.00000 0.00000 -0.00000 0.00000 2.09186 A50 2.07553 -0.00000 -0.00000 -0.00000 -0.00000 2.07553 A51 2.10838 -0.00000 0.00000 0.00000 0.00000 2.10838 A52 2.09833 0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07639 0.00000 -0.00000 -0.00000 -0.00000 2.07639 A54 2.09019 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 0.000143 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.712880D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901840 8.101475 6.704203 2 9 0 -1.704626 11.027364 3.033242 3 9 0 2.317921 9.179437 -0.077772 4 8 0 1.178727 8.316908 4.486450 5 7 0 1.080398 11.284860 4.982749 6 7 0 2.362985 11.070283 5.339870 7 7 0 2.165379 13.019806 4.214702 8 7 0 -0.479053 7.325828 6.511562 9 7 0 3.573590 4.012767 12.031494 10 6 0 2.969503 12.137808 4.858361 11 6 0 0.983833 12.443670 4.310756 12 6 0 0.046624 10.313050 5.239231 13 6 0 0.063798 9.133623 4.237089 14 6 0 -1.256565 8.316973 4.394169 15 6 0 -1.258389 7.086943 3.485870 16 6 0 -1.425893 7.893481 5.822668 17 6 0 -2.170082 7.374659 8.070929 18 6 0 -0.876432 7.028213 7.795200 19 6 0 2.818877 4.523985 11.315288 20 6 0 0.069650 6.386336 8.713030 21 6 0 -0.205998 6.278573 10.080086 22 6 0 0.689034 5.667131 10.935959 23 6 0 1.889061 5.153214 10.434086 24 6 0 2.177865 5.258788 9.070995 25 6 0 1.273035 5.869950 8.223220 26 6 0 0.190196 9.631058 2.809689 27 6 0 1.219914 9.176781 1.992223 28 6 0 1.314258 9.633877 0.690920 29 6 0 0.417203 10.536732 0.151822 30 6 0 -0.612060 11.000284 0.959348 31 6 0 -0.703514 10.541399 2.257950 32 1 0 4.029054 12.287941 4.982879 33 1 0 0.047261 12.817217 3.931552 34 1 0 1.001545 7.861362 5.326693 35 1 0 -2.084780 8.971395 4.123437 36 1 0 -2.727154 7.231292 8.980373 37 1 0 -1.121342 6.686754 10.484312 38 1 0 0.469744 5.590302 11.990843 39 1 0 3.104883 4.860979 8.684487 40 1 0 1.490029 5.946619 7.168357 41 1 0 1.939321 8.473078 2.378995 42 1 0 0.526706 10.868998 -0.869545 43 1 0 -1.338841 11.711820 0.596616 44 1 0 -0.907935 10.830798 5.206122 45 1 0 0.197120 9.919350 6.241629 46 1 0 -0.406011 6.452280 3.720477 47 1 0 -2.172327 6.512835 3.626477 48 1 0 -1.194028 7.384738 2.440863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844595 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649286 4.215698 4.782661 0.000000 5 N 5.381037 3.409287 5.618999 3.010767 0.000000 6 N 6.196258 4.676305 5.738308 3.116387 1.348558 7 N 7.487610 4.510278 5.761687 4.812960 2.185662 8 N 2.551202 5.225142 7.394475 2.798491 4.521404 9 N 9.328919 12.571104 13.225185 9.010476 10.429963 10 C 7.360148 5.139224 5.791540 4.236092 2.076466 11 C 6.299342 3.296327 5.629759 4.135096 1.343035 12 C 3.966188 2.905771 5.891892 2.415143 1.441834 13 C 3.993368 2.857066 4.868387 1.404375 2.493453 14 C 2.844226 3.065795 5.789564 2.437040 3.823110 15 C 3.753382 3.991355 5.465168 2.907491 5.033197 16 C 1.731700 4.204737 7.105281 2.957839 4.299815 17 C 1.712212 6.239968 9.476325 4.995082 5.949130 18 C 2.538591 6.273385 8.764437 4.102711 5.464257 19 C 8.172339 11.460728 12.317711 7.981816 9.425114 20 C 3.975781 7.546336 9.493911 4.777147 6.239563 21 C 4.689042 8.628725 10.861273 6.112367 7.259515 22 C 6.060377 9.844523 11.674410 6.989798 8.194678 23 C 6.749592 10.109041 11.264704 6.774061 8.244276 24 C 6.283786 9.208944 9.954448 5.600752 7.364219 25 C 4.971588 7.899446 8.997275 4.467655 6.313399 26 C 5.202649 2.364317 3.615052 2.348555 2.872231 27 C 6.351999 3.614043 2.343183 2.638607 3.661517 28 C 7.502220 4.067178 1.343407 4.019805 4.604371 29 C 7.738231 3.611850 2.346847 4.929152 4.933293 30 C 6.830048 2.344243 3.602206 4.779945 4.374147 31 C 5.527661 1.356269 4.054578 3.668433 3.340600 32 H 8.278088 6.185889 6.180693 4.913238 3.114602 33 H 6.214742 2.660760 5.870606 4.673426 2.126148 34 H 4.146275 4.754666 5.716504 0.972072 3.441635 35 H 2.843361 2.357976 6.089106 3.348225 4.013588 36 H 2.443089 7.129102 10.549789 6.052257 6.849078 37 H 4.411443 8.642891 11.384183 6.627373 7.500496 38 H 6.754415 10.701782 12.725923 8.015794 9.050650 39 H 7.106550 9.648432 9.800285 5.768625 7.685548 40 H 4.913995 7.288276 7.977651 3.592743 5.782862 41 H 6.502488 4.497863 2.584180 2.245943 3.927264 42 H 8.762178 4.498407 2.586498 5.968666 5.893120 43 H 7.264997 2.557231 4.498852 5.744074 5.027244 44 H 3.697175 2.322663 6.407236 3.345404 2.051715 45 H 3.622457 3.890768 6.706721 2.571386 2.056593 46 H 4.225119 4.805214 5.411458 2.564166 5.211196 47 H 3.539543 4.577297 6.402699 3.901768 5.932277 48 H 4.648269 3.725634 4.679557 3.268537 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844687 6.685056 0.000000 9 N 9.800608 12.008832 7.607229 0.000000 10 C 1.318834 1.356036 6.146606 10.855185 0.000000 11 C 2.201665 1.318032 5.759852 11.721636 2.082381 12 C 2.439070 3.586825 3.289173 9.913016 3.466703 13 C 3.202037 4.418095 2.955679 9.964665 4.225427 14 C 4.645020 5.818810 2.463787 10.009261 5.716109 15 C 5.693739 6.888559 3.133567 10.287189 6.728301 16 C 4.967974 6.462352 1.301272 8.865905 6.185766 17 C 6.454845 8.095332 2.300780 7.744556 7.708665 18 C 5.732434 7.613919 1.376304 6.844106 7.037343 19 C 8.875104 11.091635 6.465482 1.159261 9.984232 20 C 6.211035 8.284320 2.455643 5.378069 7.506467 21 C 7.213169 9.245019 3.729030 4.819456 8.466454 22 C 7.956907 10.070587 4.867340 3.501110 9.165555 23 C 7.822234 10.031967 5.070938 2.586497 9.002256 24 C 6.908621 9.155170 4.228778 3.502166 8.105177 25 C 6.045259 8.245297 2.849415 4.821269 7.313434 26 C 3.632382 4.166416 4.412011 11.316105 4.266779 27 C 4.012319 4.538960 5.170777 11.532293 4.476996 28 C 4.977532 4.960440 6.513289 12.857297 5.135862 29 C 5.566560 5.072354 7.180492 13.915872 5.588309 30 C 5.295731 4.731804 6.659309 13.745453 5.415151 31 C 4.379654 4.266372 5.336993 12.507550 4.775114 32 H 2.094259 2.144530 6.876225 10.879748 1.077355 33 H 3.224549 2.146541 6.090059 12.472465 3.140075 34 H 3.485810 5.403756 1.970503 8.147481 4.730770 35 H 5.066326 5.870419 3.315025 10.915242 6.009331 36 H 7.341706 8.952955 3.340348 7.705038 8.574193 37 H 7.604022 9.498321 4.074763 5.620174 8.837439 38 H 8.823265 10.887657 5.825358 3.481972 9.999547 39 H 7.091709 9.350300 4.862272 3.484480 8.222518 40 H 5.509751 7.694814 2.492164 5.633037 6.771688 41 H 3.961281 4.908529 4.923700 10.758064 4.542992 42 H 6.478369 5.758540 8.249021 14.924081 6.355001 43 H 6.050913 5.203935 7.413687 14.634337 6.075012 44 H 3.282402 3.901273 3.764695 10.637448 4.106548 45 H 2.613195 4.194676 2.693777 8.933689 3.810655 46 H 5.622786 7.070269 2.925504 9.532127 6.709255 47 H 6.653954 7.842345 3.442651 10.483807 7.719863 48 H 5.885561 6.796037 4.133431 11.228560 6.765424 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436322 1.547783 0.000000 14 C 4.696378 2.529180 1.560433 0.000000 15 C 5.865366 3.896806 2.549785 1.529047 0.000000 16 C 5.366272 2.891888 2.504235 1.499542 2.477738 17 C 7.055563 4.643969 4.773103 3.903977 4.683667 18 C 6.702919 4.263234 4.239922 3.656831 4.326623 19 C 10.730903 8.838389 8.884825 8.882447 9.191987 20 C 7.543676 5.242794 5.251825 4.913121 5.438542 21 C 8.526974 6.306718 6.508818 6.130939 6.726416 22 C 9.481651 7.379022 7.568510 7.321341 7.830207 23 C 9.563752 7.550165 7.588017 7.508990 7.869145 24 C 8.701042 6.691051 6.546012 6.559002 6.807614 25 C 7.655378 5.490847 5.291791 5.200810 5.507419 26 C 3.285400 2.527529 1.516868 2.516051 3.004686 27 C 4.012966 3.634663 2.525448 3.555498 3.569367 28 C 4.594272 4.770252 3.793312 4.696533 4.573525 29 C 4.610229 5.105790 4.333937 5.072114 5.081783 30 C 3.982735 4.384468 3.832074 4.406080 4.702689 31 C 3.267995 3.082675 2.547075 3.133268 3.707956 32 H 3.122399 4.452602 5.121443 6.637239 7.566271 33 H 1.077265 2.825045 3.696281 4.708097 5.894013 34 H 4.693612 2.632546 1.919702 2.485205 3.015900 35 H 4.637690 2.754617 2.157689 1.089726 2.154199 36 H 7.921215 5.584552 5.822974 4.937064 5.689260 37 H 8.699808 6.482673 6.813188 6.306008 7.011214 38 H 10.306148 8.250312 8.534672 8.253747 8.806869 39 H 9.006974 7.137774 6.876266 7.026589 7.142736 40 H 7.115743 4.987050 4.558888 4.567108 4.734432 41 H 4.517772 3.892139 2.721474 3.781400 3.656759 42 H 5.433606 6.152780 5.413272 6.115519 6.038223 43 H 4.441313 5.042812 4.676275 5.094425 5.453783 44 H 2.642314 1.086435 2.182589 2.664606 4.135037 45 H 3.274047 1.087406 2.157157 2.844982 4.211323 46 H 6.178742 4.173372 2.770777 2.157402 1.088295 47 H 6.753102 4.686828 3.498804 2.163998 1.088418 48 H 5.816561 4.236165 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598630 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713987 3.015914 2.496426 3.708662 1.398727 22 C 5.964503 4.393017 3.763987 2.446815 2.417087 23 C 6.305803 5.195764 4.257615 1.427237 2.791573 24 C 5.520897 4.937782 3.753298 2.446974 2.417452 25 C 4.140234 3.760637 2.478907 3.709735 1.398107 26 C 3.835226 6.192165 5.724318 10.263400 6.737373 27 C 4.829023 7.189603 6.533418 10.541571 7.367424 28 C 6.072252 8.468131 7.877779 11.884952 8.743559 29 C 6.522444 8.910949 8.509079 12.905198 9.520549 30 C 5.828073 8.133092 7.910507 12.686973 9.048361 31 C 4.498946 6.780103 6.559994 11.430305 7.715594 32 H 7.054996 8.491507 7.722544 10.091727 8.026198 33 H 5.476284 7.188359 7.020937 11.444611 8.013693 34 H 2.477797 4.222195 3.211614 7.092535 3.809384 35 H 2.117408 4.259054 4.326420 9.774867 5.691086 36 H 3.478919 1.076091 2.207046 6.598470 2.933860 37 H 4.824921 2.719832 2.721746 4.570932 2.155494 38 H 6.851602 5.051568 4.634997 2.666802 3.396735 39 H 6.157435 5.875398 4.619373 2.667673 3.397083 40 H 3.755496 4.031172 2.676362 4.581131 2.144025 41 H 4.849689 7.105761 6.273068 9.809500 6.926049 42 H 7.579714 9.970715 9.581139 13.927792 10.589093 43 H 6.472937 8.681434 8.600559 13.558817 9.809221 44 H 3.045692 4.663157 4.600431 9.538706 5.745199 45 H 2.629419 3.927523 3.453226 7.856563 4.313497 46 H 2.745255 4.784262 4.142024 8.473451 5.015594 47 H 2.699371 4.527240 4.395818 9.380056 5.560169 48 H 3.427709 5.714056 5.375584 10.150997 6.475629 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782291 2.404397 1.382375 0.000000 26 C 8.015909 9.055265 9.003813 7.891231 6.680179 27 C 8.708981 9.622364 9.375601 8.147229 7.054308 28 C 10.085915 11.003945 10.739461 9.492780 8.420474 29 C 10.820846 11.835730 11.699298 10.512291 9.362626 30 C 10.278487 11.387192 11.411156 10.322174 9.090530 31 C 8.922164 10.050150 10.129323 9.089879 7.830301 32 H 8.945931 9.509470 9.230361 8.339580 7.699744 33 H 8.979002 10.029822 10.218225 9.385265 8.257448 34 H 5.153457 6.031266 5.848693 4.709237 3.525520 35 H 6.801674 8.063663 8.378198 7.512118 6.140203 36 H 2.910888 4.235713 5.266985 5.287552 4.292790 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290057 9.091655 8.712549 7.427747 6.432354 42 H 11.895514 12.901771 12.739633 11.533218 10.403166 43 H 10.988162 12.147122 12.256039 11.217128 9.955623 44 H 6.706041 7.876852 8.209126 7.450281 6.202380 45 H 5.305799 6.352958 6.569277 5.800819 4.634860 46 H 6.365124 7.340216 7.213007 6.060436 4.840764 47 H 6.750585 7.895007 8.042822 7.080931 5.780473 48 H 7.781872 8.869203 8.853064 7.736147 6.466578 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380328 32 H 5.149623 5.149234 5.730191 6.281028 6.275891 33 H 3.380920 4.288227 4.715997 4.429879 3.545413 34 H 3.182047 3.591198 4.972926 5.854772 5.615181 35 H 2.708617 3.937672 4.875912 4.948123 4.036924 36 H 7.235134 8.258239 9.529977 9.937617 9.111299 37 H 8.323996 9.154086 10.513240 11.133275 10.468565 38 H 10.034912 10.648849 12.031291 12.830914 12.334184 39 H 8.109396 8.183254 9.480718 10.594535 10.544406 40 H 5.853430 6.107313 7.455466 8.452920 8.277083 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896232 4.194360 5.172795 5.233394 4.260442 45 H 3.444035 4.433392 5.669203 6.124977 5.452127 46 H 3.360003 3.612948 4.718061 5.485957 5.324530 47 H 3.996495 4.612449 5.524009 5.913597 5.448413 48 H 2.664219 3.039706 3.796370 4.215547 3.950411 31 32 33 34 35 31 C 0.000000 32 H 5.733485 0.000000 33 H 2.923005 4.152120 0.000000 34 H 4.416674 5.373884 5.236180 0.000000 35 H 2.802294 7.008359 4.401451 3.493623 0.000000 36 H 7.761630 9.337881 8.024372 5.258286 5.199080 37 H 9.094279 9.389657 9.049137 5.699771 6.827044 38 H 10.982673 10.326598 10.833235 7.060554 8.936076 39 H 9.384639 8.349596 9.759158 4.970021 8.039360 40 H 7.073594 7.171843 7.730693 2.701219 5.585702 41 H 3.358152 5.069554 4.986168 3.153180 4.414158 42 H 3.376682 6.966398 5.203456 6.903963 5.945639 43 H 2.129215 6.955970 3.776901 6.532769 4.528225 44 H 2.969387 5.152375 2.546133 3.532450 2.452458 45 H 4.131318 4.677435 3.708983 2.391552 3.254601 46 H 4.352974 7.437634 6.384546 2.558643 3.053945 47 H 4.501067 8.581888 6.690656 3.844831 2.509811 48 H 3.199776 7.601568 5.768430 3.657284 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266492 0.000000 38 H 4.687850 2.450183 0.000000 39 H 6.302269 4.943056 4.290438 0.000000 40 H 4.766384 4.285162 4.942096 2.466783 0.000000 41 H 8.179011 8.846173 10.141877 7.359689 5.433493 42 H 10.992788 12.211359 13.901707 11.576822 9.474475 43 H 9.606765 11.093473 13.060336 11.493232 9.188462 44 H 5.523674 6.714010 8.682928 7.990023 5.784099 45 H 4.824703 5.494395 7.201975 6.325326 4.279373 46 H 5.801817 6.805597 8.361155 6.284904 3.967183 47 H 5.430306 6.940081 8.820104 7.494067 5.126243 48 H 6.718573 8.074004 9.858512 7.989546 5.623304 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653854 6.242866 4.712689 0.000000 45 H 4.477378 7.181870 6.118685 1.767529 0.000000 46 H 3.373985 6.437830 6.188008 4.650858 4.329035 47 H 4.722755 6.817268 6.074883 4.768519 4.904860 48 H 3.317558 5.104879 4.705939 4.427622 4.775498 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390043 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4045115147 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3646663647 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000013 -0.000008 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2257 1327. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 1304 830. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000004 0.000004320 0.000001439 2 9 0.000002403 0.000003538 0.000001630 3 9 -0.000001745 -0.000001434 -0.000000812 4 8 -0.000000780 -0.000000961 -0.000000457 5 7 0.000003691 -0.000000907 0.000000304 6 7 0.000003632 -0.000002896 -0.000000310 7 7 0.000005766 -0.000002298 0.000000244 8 7 -0.000001211 0.000000869 0.000000172 9 7 -0.000003233 -0.000006326 -0.000002711 10 6 0.000004887 -0.000003639 -0.000000356 11 6 0.000005057 -0.000000613 0.000000671 12 6 0.000002417 0.000000433 0.000000594 13 6 0.000000319 0.000000739 0.000000285 14 6 -0.000000816 0.000002534 0.000000732 15 6 -0.000003014 0.000002775 0.000000402 16 6 -0.000000768 0.000002455 0.000000664 17 6 -0.000000273 0.000002901 0.000000924 18 6 -0.000000996 0.000001106 0.000000260 19 6 -0.000002835 -0.000005067 -0.000002198 20 6 -0.000001497 -0.000000426 -0.000000452 21 6 -0.000000933 -0.000000397 -0.000000361 22 6 -0.000001454 -0.000001874 -0.000000885 23 6 -0.000002437 -0.000003467 -0.000001640 24 6 -0.000002918 -0.000003556 -0.000001795 25 6 -0.000002491 -0.000002044 -0.000001096 26 6 0.000000261 0.000000907 0.000000338 27 6 -0.000000761 -0.000000378 -0.000000261 28 6 -0.000000769 -0.000000168 -0.000000187 29 6 0.000000295 0.000001233 0.000000474 30 6 0.000001359 0.000002486 0.000001107 31 6 0.000001354 0.000002274 0.000001014 32 1 0.000005160 -0.000005161 -0.000000840 33 1 0.000005426 0.000000784 0.000001245 34 1 -0.000001013 -0.000000918 -0.000000498 35 1 -0.000000015 0.000003804 0.000001294 36 1 -0.000000136 0.000003491 0.000001165 37 1 -0.000000176 0.000000815 0.000000250 38 1 -0.000001002 -0.000001851 -0.000000811 39 1 -0.000003669 -0.000004800 -0.000002279 40 1 -0.000002852 -0.000002101 -0.000001218 41 1 -0.000001571 -0.000001512 -0.000000796 42 1 0.000000269 0.000001336 0.000000509 43 1 0.000002188 0.000003634 0.000001626 44 1 0.000003190 0.000001839 0.000001193 45 1 0.000002385 0.000000002 0.000000420 46 1 -0.000003815 0.000001506 -0.000000166 47 1 -0.000003773 0.000004054 0.000000712 48 1 -0.000003103 0.000002958 0.000000461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006326 RMS 0.000002235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000087 RMS 0.000000021 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 59 DE= -3.96D-11 DEPred=-1.71D-11 R= 2.31D+00 Trust test= 2.31D+00 RLast= 6.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00214 0.00263 0.00286 0.00344 0.00612 Eigenvalues --- 0.00860 0.01136 0.01371 0.01689 0.01789 Eigenvalues --- 0.01839 0.01885 0.01924 0.02110 0.02122 Eigenvalues --- 0.02183 0.02193 0.02227 0.02237 0.02242 Eigenvalues --- 0.02248 0.02257 0.02269 0.02277 0.02282 Eigenvalues --- 0.02298 0.02311 0.02318 0.02325 0.02538 Eigenvalues --- 0.02647 0.02728 0.02922 0.03863 0.04575 Eigenvalues --- 0.04976 0.05093 0.05374 0.05443 0.05624 Eigenvalues --- 0.05704 0.05896 0.06105 0.06512 0.06850 Eigenvalues --- 0.07460 0.08055 0.08318 0.09624 0.12804 Eigenvalues --- 0.15453 0.15715 0.15807 0.15902 0.15979 Eigenvalues --- 0.15999 0.16001 0.16002 0.16003 0.16008 Eigenvalues --- 0.16048 0.16076 0.16253 0.16834 0.17357 Eigenvalues --- 0.19047 0.19328 0.20643 0.22051 0.22180 Eigenvalues --- 0.22835 0.22941 0.23154 0.23884 0.23933 Eigenvalues --- 0.24427 0.24609 0.24647 0.24986 0.25001 Eigenvalues --- 0.25243 0.25585 0.25802 0.26086 0.26960 Eigenvalues --- 0.29478 0.29868 0.30850 0.31479 0.32435 Eigenvalues --- 0.33397 0.34295 0.34709 0.34949 0.35033 Eigenvalues --- 0.35097 0.35172 0.35319 0.35839 0.35945 Eigenvalues --- 0.35952 0.35990 0.36025 0.36088 0.36169 Eigenvalues --- 0.36383 0.36479 0.36562 0.36827 0.38075 Eigenvalues --- 0.39327 0.40588 0.41502 0.42397 0.42921 Eigenvalues --- 0.43249 0.43913 0.46109 0.46247 0.46717 Eigenvalues --- 0.47204 0.47558 0.47607 0.48109 0.48400 Eigenvalues --- 0.48844 0.49318 0.50156 0.52197 0.52839 Eigenvalues --- 0.53312 0.53742 0.54708 0.55908 0.60229 Eigenvalues --- 0.63720 0.67316 1.28644 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-9.30757263D-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= 2.13631136D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002171 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 -0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 -0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 -0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 -0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 -0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 -0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 -0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 -0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 -0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 -0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 -0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 -0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 -0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 -0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 -0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 -0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85595 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-5.174990D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901833 8.101486 6.704206 2 9 0 -1.704631 11.027355 3.033237 3 9 0 2.317933 9.179447 -0.077766 4 8 0 1.178731 8.316914 4.486454 5 7 0 1.080387 11.284866 4.982751 6 7 0 2.362974 11.070296 5.339877 7 7 0 2.165362 13.019817 4.214707 8 7 0 -0.479052 7.325822 6.511559 9 7 0 3.573583 4.012747 12.031487 10 6 0 2.969488 12.137824 4.858370 11 6 0 0.983819 12.443675 4.310757 12 6 0 0.046617 10.313051 5.239230 13 6 0 0.063799 9.133624 4.237089 14 6 0 -1.256562 8.316969 4.394167 15 6 0 -1.258377 7.086937 3.485870 16 6 0 -1.425890 7.893479 5.822666 17 6 0 -2.170075 7.374672 8.070933 18 6 0 -0.876428 7.028216 7.795200 19 6 0 2.818872 4.523969 11.315283 20 6 0 0.069651 6.386335 8.713029 21 6 0 -0.205979 6.278605 10.080090 22 6 0 0.689051 5.667159 10.935963 23 6 0 1.889058 5.153204 10.434082 24 6 0 2.177846 5.258745 9.070985 25 6 0 1.273018 5.869913 8.223211 26 6 0 0.190198 9.631058 2.809689 27 6 0 1.219921 9.176786 1.992226 28 6 0 1.314266 9.633882 0.690923 29 6 0 0.417208 10.536732 0.151823 30 6 0 -0.612060 11.000279 0.959345 31 6 0 -0.703515 10.541394 2.257947 32 1 0 4.029038 12.287963 4.982891 33 1 0 0.047246 12.817217 3.931548 34 1 0 1.001548 7.861365 5.326696 35 1 0 -2.084778 8.971387 4.123431 36 1 0 -2.727145 7.231310 8.980379 37 1 0 -1.121308 6.686817 10.484322 38 1 0 0.469774 5.590355 11.990852 39 1 0 3.104849 4.860907 8.684472 40 1 0 1.489998 5.946556 7.168344 41 1 0 1.939331 8.473087 2.379001 42 1 0 0.526712 10.868999 -0.869544 43 1 0 -1.338843 11.711812 0.596611 44 1 0 -0.907944 10.830795 5.206119 45 1 0 0.197112 9.919353 6.241629 46 1 0 -0.405998 6.452278 3.720481 47 1 0 -2.172314 6.512826 3.626474 48 1 0 -1.194014 7.384730 2.440862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844586 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649282 4.215698 4.782662 0.000000 5 N 5.381021 3.409288 5.618998 3.010767 0.000000 6 N 6.196242 4.676307 5.738309 3.116388 1.348558 7 N 7.487593 4.510279 5.761688 4.812960 2.185662 8 N 2.551202 5.225143 7.394475 2.798492 4.521408 9 N 9.328919 12.571109 13.225183 9.010477 10.429977 10 C 7.360132 5.139225 5.791541 4.236093 2.076466 11 C 6.299325 3.296328 5.629758 4.135096 1.343035 12 C 3.966173 2.905771 5.891892 2.415143 1.441834 13 C 3.993362 2.857066 4.868387 1.404375 2.493453 14 C 2.844227 3.065794 5.789565 2.437040 3.823110 15 C 3.753390 3.991355 5.465171 2.907491 5.033197 16 C 1.731700 4.204735 7.105282 2.957839 4.299812 17 C 1.712212 6.239961 9.476324 4.995078 5.949117 18 C 2.538590 6.273383 8.764436 4.102709 5.464253 19 C 8.172339 11.460733 12.317710 7.981816 9.425126 20 C 3.975781 7.546336 9.493909 4.777146 6.239564 21 C 4.689042 8.628715 10.861264 6.112355 7.259494 22 C 6.060377 9.844516 11.674401 6.989789 8.194663 23 C 6.749591 10.109044 11.264702 6.774061 8.244285 24 C 6.283785 9.208957 9.954455 5.600763 7.364252 25 C 4.971587 7.899458 8.997282 4.467668 6.313430 26 C 5.202644 2.364317 3.615052 2.348556 2.872232 27 C 6.351997 3.614043 2.343183 2.638607 3.661517 28 C 7.502219 4.067178 1.343407 4.019805 4.604371 29 C 7.738228 3.611850 2.346847 4.929152 4.933293 30 C 6.830043 2.344242 3.602206 4.779945 4.374147 31 C 5.527655 1.356269 4.054578 3.668433 3.340601 32 H 8.278072 6.185890 6.180696 4.913240 3.114602 33 H 6.214725 2.660759 5.870604 4.673425 2.126148 34 H 4.146272 4.754666 5.716504 0.972072 3.441638 35 H 2.843361 2.357975 6.089106 3.348225 4.013588 36 H 2.443089 7.129095 10.549788 6.052252 6.849061 37 H 4.411444 8.642870 11.384168 6.627353 7.500453 38 H 6.754416 10.701769 12.725911 8.015780 9.050623 39 H 7.106549 9.648453 9.800298 5.768645 7.685599 40 H 4.913992 7.288297 7.977667 3.592772 5.782918 41 H 6.502488 4.497863 2.584180 2.245944 3.927264 42 H 8.762176 4.498407 2.586498 5.968667 5.893120 43 H 7.264991 2.557231 4.498852 5.744075 5.027245 44 H 3.697158 2.322663 6.407236 3.345403 2.051715 45 H 3.622440 3.890769 6.706721 2.571386 2.056593 46 H 4.225126 4.805215 5.411463 2.564166 5.211197 47 H 3.539558 4.577296 6.402701 3.901769 5.932278 48 H 4.648277 3.725635 4.679559 3.268536 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844692 6.685061 0.000000 9 N 9.800623 12.008849 7.607228 0.000000 10 C 1.318834 1.356036 6.146611 10.855202 0.000000 11 C 2.201665 1.318032 5.759856 11.721652 2.082381 12 C 2.439070 3.586825 3.289177 9.913025 3.466703 13 C 3.202038 4.418095 2.955681 9.964668 4.225427 14 C 4.645021 5.818810 2.463786 10.009260 5.716110 15 C 5.693740 6.888560 3.133562 10.287179 6.728303 16 C 4.967972 6.462350 1.301273 8.865905 6.185764 17 C 6.454831 8.095317 2.300780 7.744555 7.708650 18 C 5.732430 7.613915 1.376304 6.844105 7.037339 19 C 8.875118 11.091650 6.465481 1.159261 9.984247 20 C 6.211036 8.284322 2.455642 5.378069 7.506469 21 C 7.213144 9.244994 3.729027 4.819456 8.466428 22 C 7.956889 10.070569 4.867338 3.501111 9.165535 23 C 7.822244 10.031978 5.070937 2.586498 9.002267 24 C 6.908659 9.155208 4.228779 3.502166 8.105217 25 C 6.045296 8.245333 2.849416 4.821269 7.313472 26 C 3.632384 4.166417 4.412012 11.316107 4.266781 27 C 4.012320 4.538961 5.170778 11.532293 4.476998 28 C 4.977534 4.960441 6.513289 12.857296 5.135864 29 C 5.566561 5.072355 7.180493 13.915873 5.588311 30 C 5.295733 4.731806 6.659310 13.745455 5.415153 31 C 4.379656 4.266373 5.336994 12.507553 4.775116 32 H 2.094259 2.144530 6.876230 10.879767 1.077355 33 H 3.224549 2.146541 6.090062 12.472480 3.140075 34 H 3.485813 5.403759 1.970504 8.147482 4.730773 35 H 5.066326 5.870418 3.315025 10.915242 6.009332 36 H 7.341688 8.952936 3.340348 7.705036 8.574174 37 H 7.603974 9.498271 4.074759 5.620175 8.837388 38 H 8.823232 10.887624 5.825355 3.481972 9.999511 39 H 7.091770 9.350361 4.862273 3.484480 8.222585 40 H 5.509817 7.694875 2.492167 5.633037 6.771755 41 H 3.961282 4.908530 4.923701 10.758062 4.542994 42 H 6.478371 5.758542 8.249021 14.924082 6.355003 43 H 6.050915 5.203936 7.413687 14.634341 6.075014 44 H 3.282402 3.901272 3.764699 10.637458 4.106548 45 H 2.613195 4.194676 2.693782 8.933700 3.810655 46 H 5.622788 7.070271 2.925498 9.532114 6.709257 47 H 6.653955 7.842346 3.442646 10.483795 7.719864 48 H 5.885562 6.796038 4.133426 11.228550 6.765426 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436322 1.547783 0.000000 14 C 4.696378 2.529180 1.560433 0.000000 15 C 5.865366 3.896805 2.549785 1.529047 0.000000 16 C 5.366270 2.891886 2.504234 1.499542 2.477739 17 C 7.055549 4.643957 4.773098 3.903977 4.683672 18 C 6.702915 4.263231 4.239920 3.656831 4.326622 19 C 10.730916 8.838398 8.884828 8.882446 9.191978 20 C 7.543678 5.242795 5.251825 4.913120 5.438538 21 C 8.526953 6.306701 6.508807 6.130936 6.726417 22 C 9.481636 7.379011 7.568502 7.321338 7.830206 23 C 9.563762 7.550172 7.588019 7.508988 7.869137 24 C 8.701075 6.691075 6.546023 6.559002 6.807600 25 C 7.655409 5.490872 5.291804 5.200811 5.507405 26 C 3.285400 2.527529 1.516868 2.516052 3.004687 27 C 4.012965 3.634663 2.525448 3.555498 3.569370 28 C 4.594271 4.770252 3.793312 4.696534 4.573527 29 C 4.610229 5.105790 4.333937 5.072114 5.081785 30 C 3.982735 4.384468 3.832074 4.406080 4.702691 31 C 3.267995 3.082675 2.547075 3.133268 3.707956 32 H 3.122398 4.452602 5.121445 6.637240 7.566274 33 H 1.077265 2.825045 3.696280 4.708095 5.894013 34 H 4.693614 2.632548 1.919702 2.485205 3.015898 35 H 4.637690 2.754617 2.157690 1.089726 2.154199 36 H 7.921198 5.584539 5.822969 4.937065 5.689266 37 H 8.699763 6.482639 6.813168 6.306003 7.011220 38 H 10.306120 8.250291 8.534659 8.253743 8.806871 39 H 9.007027 7.137811 6.876286 7.026591 7.142718 40 H 7.115798 4.987094 4.558914 4.567111 4.734411 41 H 4.517771 3.892139 2.721474 3.781401 3.656762 42 H 5.433606 6.152779 5.413272 6.115519 6.038225 43 H 4.441313 5.042812 4.676275 5.094425 5.453784 44 H 2.642314 1.086435 2.182589 2.664605 4.135036 45 H 3.274047 1.087406 2.157157 2.844981 4.211322 46 H 6.178743 4.173372 2.770778 2.157402 1.088295 47 H 6.753103 4.686827 3.498805 2.163998 1.088418 48 H 5.816561 4.236165 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598629 5.684846 0.000000 20 C 3.586408 2.530903 1.466113 4.218809 0.000000 21 C 4.713985 3.015916 2.496426 3.708662 1.398726 22 C 5.964501 4.393017 3.763986 2.446815 2.417086 23 C 6.305802 5.195763 4.257614 1.427237 2.791572 24 C 5.520897 4.937779 3.753297 2.446975 2.417452 25 C 4.140234 3.760635 2.478906 3.709735 1.398107 26 C 3.835226 6.192161 5.724317 10.263401 6.737372 27 C 4.829023 7.189601 6.533417 10.541571 7.367423 28 C 6.072252 8.468129 7.877778 11.884951 8.743558 29 C 6.522443 8.910946 8.509078 12.905199 9.520548 30 C 5.828072 8.133088 7.910505 12.686975 9.048360 31 C 4.498945 6.780098 6.559992 11.430308 7.715593 32 H 7.054995 8.491492 7.722540 10.091743 8.026199 33 H 5.476281 7.188346 7.020934 11.444623 8.013694 34 H 2.477796 4.222191 3.211611 7.092535 3.809383 35 H 2.117408 4.259054 4.326420 9.774867 5.691086 36 H 3.478919 1.076091 2.207045 6.598468 2.933859 37 H 4.824918 2.719835 2.721745 4.570932 2.155494 38 H 6.851601 5.051569 4.634997 2.666802 3.396734 39 H 6.157436 5.875395 4.619372 2.667672 3.397083 40 H 3.755497 4.031168 2.676361 4.581131 2.144024 41 H 4.849690 7.105760 6.273067 9.809498 6.926048 42 H 7.579713 9.970712 9.581138 13.927792 10.589092 43 H 6.472936 8.681430 8.600558 13.558820 9.809220 44 H 3.045689 4.663145 4.600428 9.538715 5.745201 45 H 2.629416 3.927509 3.453222 7.856573 4.313499 46 H 2.745255 4.784267 4.142022 8.473439 5.015588 47 H 2.699372 4.527250 4.395819 9.380046 5.560166 48 H 3.427709 5.714060 5.375583 10.150987 6.475625 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015899 9.055257 9.003814 7.891241 6.680190 27 C 8.708971 9.622355 9.375600 8.147238 7.054318 28 C 10.085906 11.003937 10.739460 9.492788 8.420483 29 C 10.820837 11.835722 11.699298 10.512300 9.362635 30 C 10.278477 11.387184 11.411158 10.322184 9.090540 31 C 8.922154 10.050143 10.129324 9.089890 7.830313 32 H 8.945903 9.509449 9.230373 8.339624 7.699785 33 H 8.978983 10.029809 10.218234 9.385295 8.257476 34 H 5.153447 6.031258 5.848693 4.709247 3.525533 35 H 6.801672 8.063661 8.378198 7.512120 6.140206 36 H 2.910891 4.235714 5.266983 5.287548 4.292786 37 H 1.080678 2.126284 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862539 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861934 3.384332 2.136881 1.079676 41 H 8.290047 9.091646 8.712548 7.427754 6.432362 42 H 11.895505 12.901763 12.739633 11.533226 10.403174 43 H 10.988153 12.147114 12.256040 11.217138 9.955633 44 H 6.706026 7.876842 8.209133 7.450304 6.202402 45 H 5.305780 6.352946 6.569286 5.800846 4.634889 46 H 6.365124 7.340213 7.212996 6.060417 4.840746 47 H 6.750592 7.895010 8.042812 7.080911 5.780453 48 H 7.781872 8.869200 8.853056 7.736134 6.466566 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380328 32 H 5.149625 5.149236 5.730194 6.281031 6.275893 33 H 3.380919 4.288224 4.715995 4.429877 3.545411 34 H 3.182047 3.591198 4.972926 5.854772 5.615181 35 H 2.708617 3.937672 4.875912 4.948123 4.036923 36 H 7.235129 8.258237 9.529975 9.937614 9.111295 37 H 8.323977 9.154069 10.513224 11.133257 10.468547 38 H 10.034899 10.648836 12.031279 12.830901 12.334171 39 H 8.109415 8.183270 9.480733 10.594551 10.544424 40 H 5.853452 6.107333 7.455483 8.452938 8.277102 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371301 2.159251 1.079847 44 H 2.896232 4.194360 5.172795 5.233394 4.260441 45 H 3.444035 4.433392 5.669203 6.124977 5.452127 46 H 3.360006 3.612952 4.718065 5.485960 5.324533 47 H 3.996495 4.612451 5.524011 5.913599 5.448414 48 H 2.664219 3.039707 3.796372 4.215549 3.950412 31 32 33 34 35 31 C 0.000000 32 H 5.733487 0.000000 33 H 2.923004 4.152120 0.000000 34 H 4.416674 5.373887 5.236181 0.000000 35 H 2.802293 7.008359 4.401449 3.493623 0.000000 36 H 7.761625 9.337861 8.024356 5.258281 5.199080 37 H 9.094260 9.389602 9.049097 5.699753 6.827039 38 H 10.982660 10.326559 10.833209 7.060541 8.936074 39 H 9.384657 8.349669 9.759205 4.970039 8.039363 40 H 7.073615 7.171915 7.730741 2.701249 5.585706 41 H 3.358152 5.069556 4.986166 3.153180 4.414158 42 H 3.376682 6.966401 5.203454 6.903964 5.945639 43 H 2.129215 6.955973 3.776900 6.532769 4.528224 44 H 2.969387 5.152374 2.546132 3.532451 2.452458 45 H 4.131318 4.677434 3.708982 2.391554 3.254601 46 H 4.352976 7.437637 6.384546 2.558640 3.053945 47 H 4.501067 8.581890 6.690655 3.844829 2.509811 48 H 3.199777 7.601570 5.768429 3.657281 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266502 0.000000 38 H 4.687854 2.450184 0.000000 39 H 6.302264 4.943056 4.290438 0.000000 40 H 4.766378 4.285162 4.942096 2.466784 0.000000 41 H 8.179010 8.846157 10.141864 7.359704 5.433513 42 H 10.992786 12.211342 13.901694 11.576838 9.474492 43 H 9.606760 11.093454 13.060324 11.493250 9.188481 44 H 5.523660 6.713978 8.682909 7.990057 5.784137 45 H 4.824686 5.494357 7.201952 6.325368 4.279423 46 H 5.801822 6.805602 8.361155 6.284880 3.967154 47 H 5.430318 6.940098 8.820113 7.494039 5.126210 48 H 6.718579 8.074008 9.858512 7.989529 5.623286 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653854 6.242866 4.712688 0.000000 45 H 4.477378 7.181870 6.118685 1.767529 0.000000 46 H 3.373989 6.437833 6.188010 4.650858 4.329035 47 H 4.722757 6.817270 6.074883 4.768518 4.904859 48 H 3.317559 5.104881 4.705940 4.427622 4.775497 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390045 0.0703933 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4045745675 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3647294166 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000011 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 1366 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3444 3303. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000066 0.000004345 0.000001522 2 9 0.000002391 0.000003554 0.000001641 3 9 -0.000001768 -0.000001431 -0.000000799 4 8 -0.000000719 -0.000000968 -0.000000480 5 7 0.000003770 -0.000001019 0.000000354 6 7 0.000003517 -0.000002797 -0.000000354 7 7 0.000005954 -0.000002265 0.000000248 8 7 -0.000001286 0.000000968 0.000000021 9 7 -0.000003361 -0.000006233 -0.000002818 10 6 0.000004854 -0.000003642 -0.000000371 11 6 0.000005007 -0.000000735 0.000000711 12 6 0.000002466 0.000000476 0.000000589 13 6 0.000000176 0.000000715 0.000000301 14 6 -0.000000809 0.000002553 0.000000694 15 6 -0.000003008 0.000002817 0.000000430 16 6 -0.000000509 0.000002295 0.000000840 17 6 -0.000000478 0.000002890 0.000000956 18 6 -0.000000946 0.000001225 0.000000038 19 6 -0.000002614 -0.000005209 -0.000002024 20 6 -0.000001462 -0.000000478 -0.000000397 21 6 -0.000000992 -0.000000411 -0.000000266 22 6 -0.000001525 -0.000001890 -0.000000889 23 6 -0.000002454 -0.000003450 -0.000001679 24 6 -0.000002882 -0.000003518 -0.000001800 25 6 -0.000002436 -0.000002034 -0.000001180 26 6 0.000000362 0.000000819 0.000000418 27 6 -0.000000704 -0.000000416 -0.000000297 28 6 -0.000000771 -0.000000174 -0.000000176 29 6 0.000000340 0.000001209 0.000000455 30 6 0.000001359 0.000002522 0.000001044 31 6 0.000001245 0.000002365 0.000001024 32 1 0.000005155 -0.000005159 -0.000000855 33 1 0.000005355 0.000000847 0.000001227 34 1 -0.000001026 -0.000000940 -0.000000485 35 1 -0.000000032 0.000003806 0.000001286 36 1 -0.000000151 0.000003485 0.000001171 37 1 -0.000000188 0.000000759 0.000000242 38 1 -0.000001026 -0.000001888 -0.000000788 39 1 -0.000003634 -0.000004765 -0.000002278 40 1 -0.000002838 -0.000002058 -0.000001205 41 1 -0.000001589 -0.000001506 -0.000000800 42 1 0.000000263 0.000001337 0.000000510 43 1 0.000002188 0.000003636 0.000001636 44 1 0.000003165 0.000001856 0.000001195 45 1 0.000002390 -0.000000009 0.000000408 46 1 -0.000003809 0.000001506 -0.000000163 47 1 -0.000003772 0.000004056 0.000000712 48 1 -0.000003101 0.000002954 0.000000433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006233 RMS 0.000002235 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 0.000000056 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 60 DE= 1.00D-11 DEPred=-5.17D-12 R=-1.93D+00 Trust test=-1.93D+00 RLast= 5.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00183 0.00240 0.00310 0.00352 0.00615 Eigenvalues --- 0.00862 0.01136 0.01374 0.01689 0.01790 Eigenvalues --- 0.01841 0.01888 0.01924 0.02109 0.02122 Eigenvalues --- 0.02183 0.02193 0.02227 0.02239 0.02242 Eigenvalues --- 0.02248 0.02257 0.02269 0.02278 0.02283 Eigenvalues --- 0.02297 0.02311 0.02318 0.02324 0.02540 Eigenvalues --- 0.02657 0.02728 0.02919 0.03871 0.04591 Eigenvalues --- 0.04972 0.05127 0.05372 0.05455 0.05625 Eigenvalues --- 0.05704 0.05885 0.06132 0.06513 0.06898 Eigenvalues --- 0.07467 0.08150 0.08385 0.09626 0.12810 Eigenvalues --- 0.15463 0.15748 0.15811 0.15903 0.15979 Eigenvalues --- 0.15999 0.16001 0.16002 0.16003 0.16008 Eigenvalues --- 0.16049 0.16079 0.16252 0.16849 0.17358 Eigenvalues --- 0.19037 0.19339 0.20566 0.22051 0.22183 Eigenvalues --- 0.22833 0.22944 0.23136 0.23879 0.23932 Eigenvalues --- 0.24389 0.24606 0.24630 0.24986 0.25002 Eigenvalues --- 0.25238 0.25576 0.25813 0.26131 0.26961 Eigenvalues --- 0.29506 0.29888 0.30890 0.31555 0.32453 Eigenvalues --- 0.33390 0.34263 0.34728 0.34950 0.35030 Eigenvalues --- 0.35096 0.35178 0.35322 0.35840 0.35945 Eigenvalues --- 0.35953 0.35990 0.36025 0.36090 0.36167 Eigenvalues --- 0.36384 0.36477 0.36551 0.36826 0.38086 Eigenvalues --- 0.39328 0.40587 0.41569 0.42413 0.42920 Eigenvalues --- 0.43286 0.43944 0.46104 0.46221 0.46729 Eigenvalues --- 0.47213 0.47564 0.47615 0.48113 0.48407 Eigenvalues --- 0.48847 0.49328 0.50210 0.52122 0.52823 Eigenvalues --- 0.53299 0.53737 0.54733 0.55915 0.60226 Eigenvalues --- 0.63839 0.67308 1.28728 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-7.61820316D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83170719D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007526 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 -0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 -0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65388 R6 1.83695 0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 -0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 -0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 -0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 -0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 -0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05307 0.00000 0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 -0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 -0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 -0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 -0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 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-0.00000 0.00000 0.00000 0.00000 -0.00195 D104 3.13706 0.00000 0.00000 0.00000 0.00000 3.13706 D105 0.02911 0.00000 0.00000 -0.00000 -0.00000 0.02911 D106 -3.13400 0.00000 0.00000 0.00000 0.00000 -3.13400 D107 -3.11849 0.00000 0.00000 -0.00000 -0.00000 -3.11849 D108 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D109 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D110 -0.00111 0.00000 0.00000 -0.00000 -0.00000 -0.00111 D111 0.00276 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D112 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D113 -3.13831 -0.00000 0.00000 -0.00000 -0.00000 -3.13831 D114 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00169 D115 0.00455 -0.00000 0.00000 0.00000 0.00000 0.00455 D116 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D117 -0.00481 -0.00000 0.00000 -0.00000 -0.00000 -0.00481 D118 3.13356 -0.00000 0.00000 0.00000 0.00000 3.13356 D119 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12212 0.00000 0.00000 0.00000 0.00000 3.12212 D122 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D123 -0.01631 -0.00000 0.00000 0.00000 0.00000 -0.01631 D124 -3.13658 0.00000 0.00000 0.00000 0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000461 0.000006 NO RMS Displacement 0.000075 0.000004 NO Predicted change in Energy=-5.021785D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901860 8.101432 6.704191 2 9 0 -1.704608 11.027388 3.033262 3 9 0 2.317888 9.179414 -0.077790 4 8 0 1.178719 8.316888 4.486438 5 7 0 1.080428 11.284843 4.982742 6 7 0 2.363020 11.070247 5.339835 7 7 0 2.165414 13.019786 4.214695 8 7 0 -0.479054 7.325842 6.511569 9 7 0 3.573605 4.012825 12.031519 10 6 0 2.969541 12.137770 4.858327 11 6 0 0.983864 12.443663 4.310765 12 6 0 0.046647 10.313043 5.239234 13 6 0 0.063799 9.133618 4.237088 14 6 0 -1.256573 8.316985 4.394175 15 6 0 -1.258420 7.086961 3.485866 16 6 0 -1.425898 7.893483 5.822671 17 6 0 -2.170103 7.374613 8.070916 18 6 0 -0.876441 7.028201 7.795199 19 6 0 2.818888 4.524030 11.315308 20 6 0 0.069645 6.386336 8.713033 21 6 0 -0.206044 6.278499 10.080075 22 6 0 0.688993 5.667071 10.935953 23 6 0 1.889066 5.153243 10.434100 24 6 0 2.177911 5.258890 9.071023 25 6 0 1.273075 5.870038 8.223243 26 6 0 0.190192 9.631056 2.809689 27 6 0 1.219897 9.176767 1.992214 28 6 0 1.314238 9.633866 0.690911 29 6 0 0.417191 10.536736 0.151823 30 6 0 -0.612058 11.000299 0.959358 31 6 0 -0.703509 10.541411 2.257960 32 1 0 4.029096 12.287889 4.982825 33 1 0 0.047289 12.817225 3.931583 34 1 0 1.001541 7.861351 5.326687 35 1 0 -2.084782 8.971418 4.123453 36 1 0 -2.727183 7.231227 8.980352 37 1 0 -1.121426 6.686607 10.484288 38 1 0 0.469670 5.590184 11.990826 39 1 0 3.104965 4.861151 8.684531 40 1 0 1.490102 5.946761 7.168392 41 1 0 1.939298 8.473052 2.378977 42 1 0 0.526691 10.869004 -0.869543 43 1 0 -1.338832 11.711848 0.596634 44 1 0 -0.907907 10.830801 5.206136 45 1 0 0.197149 9.919339 6.241630 46 1 0 -0.406044 6.452290 3.720454 47 1 0 -2.172361 6.512859 3.626482 48 1 0 -1.194075 7.384764 2.440860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844621 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649298 4.215697 4.782660 0.000000 5 N 5.381088 3.409279 5.618997 3.010770 0.000000 6 N 6.196313 4.676293 5.738288 3.116383 1.348558 7 N 7.487661 4.510267 5.761695 4.812968 2.185662 8 N 2.551202 5.225136 7.394476 2.798488 4.521392 9 N 9.328921 12.571088 13.225197 9.010476 10.429929 10 C 7.360203 5.139210 5.791526 4.236094 2.076466 11 C 6.299390 3.296320 5.629774 4.135106 1.343035 12 C 3.966235 2.905769 5.891892 2.415145 1.441834 13 C 3.993387 2.857066 4.868387 1.404375 2.493452 14 C 2.844224 3.065796 5.789562 2.437039 3.823110 15 C 3.753354 3.991353 5.465161 2.907492 5.033196 16 C 1.731700 4.204741 7.105280 2.957840 4.299822 17 C 1.712212 6.239985 9.476328 4.995095 5.949173 18 C 2.538591 6.273388 8.764440 4.102718 5.464270 19 C 8.172341 11.460714 12.317723 7.981817 9.425085 20 C 3.975781 7.546332 9.493917 4.777152 6.239561 21 C 4.689040 8.628743 10.861297 6.112395 7.259565 22 C 6.060375 9.844534 11.674434 6.989822 8.194712 23 C 6.749593 10.109029 11.264714 6.774063 8.244253 24 C 6.283790 9.208913 9.954441 5.600728 7.364144 25 C 4.971592 7.899415 8.997264 4.467627 6.313325 26 C 5.202662 2.364317 3.615052 2.348555 2.872228 27 C 6.352005 3.614043 2.343183 2.638606 3.661516 28 C 7.502225 4.067178 1.343407 4.019804 4.604368 29 C 7.738238 3.611850 2.346847 4.929151 4.933287 30 C 6.830061 2.344243 3.602206 4.779945 4.374139 31 C 5.527678 1.356269 4.054578 3.668433 3.340593 32 H 8.278145 6.185873 6.180670 4.913238 3.114602 33 H 6.214785 2.660760 5.870636 4.673440 2.126149 34 H 4.146288 4.754664 5.716505 0.972072 3.441630 35 H 2.843361 2.357978 6.089106 3.348224 4.013585 36 H 2.443087 7.129122 10.549792 6.052271 6.849130 37 H 4.411440 8.642932 11.384220 6.627419 7.500596 38 H 6.754413 10.701805 12.725958 8.015829 9.050713 39 H 7.106554 9.648384 9.800263 5.768581 7.685428 40 H 4.914003 7.288226 7.977620 3.592678 5.782734 41 H 6.502491 4.497862 2.584180 2.245943 3.927266 42 H 8.762184 4.498407 2.586498 5.968666 5.893114 43 H 7.265013 2.557231 4.498852 5.744074 5.027236 44 H 3.697226 2.322662 6.407238 3.345404 2.051715 45 H 3.622514 3.890768 6.706720 2.571387 2.056594 46 H 4.225098 4.805208 5.411439 2.564162 5.211193 47 H 3.539495 4.577300 6.402694 3.901766 5.932277 48 H 4.648241 3.725627 4.679557 3.268546 5.181230 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844679 6.685046 0.000000 9 N 9.800579 12.008792 7.607232 0.000000 10 C 1.318834 1.356036 6.146598 10.855151 0.000000 11 C 2.201665 1.318032 5.759840 11.721597 2.082381 12 C 2.439070 3.586825 3.289159 9.912987 3.466703 13 C 3.202031 4.418098 2.955673 9.964658 4.225424 14 C 4.645017 5.818810 2.463789 10.009267 5.716107 15 C 5.693733 6.888559 3.133585 10.287223 6.728297 16 C 4.967983 6.462360 1.301272 8.865908 6.185775 17 C 6.454898 8.095377 2.300780 7.744558 7.708718 18 C 5.732456 7.613933 1.376304 6.844108 7.037364 19 C 8.875081 11.091601 6.465484 1.159261 9.984205 20 C 6.211043 8.284320 2.455644 5.378070 7.506474 21 C 7.213239 9.245077 3.729034 4.819456 8.466525 22 C 7.956960 10.070628 4.867344 3.501111 9.165609 23 C 7.822219 10.031942 5.070940 2.586498 9.002238 24 C 6.908538 9.155085 4.228778 3.502167 8.105089 25 C 6.045180 8.245218 2.849413 4.821269 7.313353 26 C 3.632367 4.166417 4.412009 11.316101 4.266768 27 C 4.012301 4.538967 5.170777 11.532297 4.476986 28 C 4.977512 4.960444 6.513289 12.857303 5.135847 29 C 5.566538 5.072351 7.180491 13.915873 5.588289 30 C 5.295711 4.731796 6.659307 13.745447 5.415132 31 C 4.379637 4.266365 5.336989 12.507542 4.775099 32 H 2.094259 2.144530 6.876219 10.879716 1.077355 33 H 3.224549 2.146541 6.090045 12.472423 3.140075 34 H 3.485801 5.403756 1.970502 8.147480 4.730766 35 H 5.066321 5.870415 3.315024 10.915241 6.009326 36 H 7.341771 8.953011 3.340348 7.705041 8.574259 37 H 7.604147 9.498435 4.074771 5.620174 8.837569 38 H 8.823353 10.887734 5.825363 3.481972 9.999639 39 H 7.091568 9.350161 4.862269 3.484481 8.222370 40 H 5.509601 7.694676 2.492159 5.633036 6.771538 41 H 3.961267 4.908541 4.923701 10.758073 4.542987 42 H 6.478347 5.758537 8.249020 14.924084 6.354981 43 H 6.050893 5.203922 7.413684 14.634328 6.074991 44 H 3.282403 3.901271 3.764679 10.637415 4.106548 45 H 2.613201 4.194675 2.693761 8.933654 3.810659 46 H 5.622777 7.070266 2.925533 9.532176 6.709248 47 H 6.653949 7.842346 3.442667 10.483841 7.719859 48 H 5.885555 6.796038 4.133449 11.228601 6.765420 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436327 1.547783 0.000000 14 C 4.696380 2.529181 1.560432 0.000000 15 C 5.865369 3.896807 2.549785 1.529048 0.000000 16 C 5.366279 2.891895 2.504237 1.499542 2.477738 17 C 7.055601 4.644004 4.773117 3.903976 4.683652 18 C 6.702928 4.263242 4.239927 3.656833 4.326628 19 C 10.730868 8.838364 8.884820 8.882454 9.192020 20 C 7.543671 5.242789 5.251826 4.913125 5.438557 21 C 8.527020 6.306754 6.508841 6.130946 6.726418 22 C 9.481681 7.379043 7.568528 7.321348 7.830218 23 C 9.563726 7.550144 7.588013 7.508995 7.869174 24 C 8.700964 6.690991 6.545984 6.559004 6.807658 25 C 7.655304 5.490786 5.291761 5.200811 5.507460 26 C 3.285407 2.527528 1.516868 2.516051 3.004682 27 C 4.012979 3.634663 2.525448 3.555496 3.569362 28 C 4.594284 4.770252 3.793312 4.696532 4.573518 29 C 4.610236 5.105789 4.333937 5.072112 5.081777 30 C 3.982736 4.384467 3.832075 4.406080 4.702684 31 C 3.267995 3.082674 2.547075 3.133268 3.707952 32 H 3.122399 4.452602 5.121439 6.637235 7.566265 33 H 1.077265 2.825045 3.696292 4.708101 5.894020 34 H 4.693612 2.632540 1.919700 2.485209 3.015913 35 H 4.637688 2.754617 2.157689 1.089726 2.154198 36 H 7.921263 5.584594 5.822991 4.937062 5.689240 37 H 8.699904 6.482748 6.813232 6.306019 7.011203 38 H 10.306208 8.250355 8.534701 8.253755 8.806872 39 H 9.006852 7.137682 6.876221 7.026589 7.142792 40 H 7.115619 4.986946 4.558830 4.567107 4.734494 41 H 4.517788 3.892141 2.721474 3.781398 3.656754 42 H 5.433613 6.152779 5.413272 6.115518 6.038216 43 H 4.441310 5.042811 4.676275 5.094426 5.453778 44 H 2.642311 1.086435 2.182589 2.664605 4.135036 45 H 3.274045 1.087406 2.157158 2.844985 4.211328 46 H 6.178742 4.173371 2.770772 2.157402 1.088295 47 H 6.753106 4.686829 3.498804 2.163999 1.088418 48 H 5.816564 4.236166 2.804848 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716248 6.598631 5.684848 0.000000 20 C 3.586409 2.530904 1.466113 4.218810 0.000000 21 C 4.713990 3.015910 2.496426 3.708662 1.398727 22 C 5.964506 4.393014 3.763987 2.446815 2.417087 23 C 6.305805 5.195765 4.257616 1.427237 2.791574 24 C 5.520897 4.937785 3.753299 2.446975 2.417453 25 C 4.140233 3.760642 2.478908 3.709736 1.398107 26 C 3.835228 6.192176 5.724323 10.263397 6.737374 27 C 4.829022 7.189609 6.533422 10.541576 7.367428 28 C 6.072252 8.468136 7.877783 11.884958 8.743564 29 C 6.522444 8.910956 8.509082 12.905199 9.520552 30 C 5.828075 8.133102 7.910510 12.686968 9.048361 31 C 4.498949 6.780116 6.559998 11.430299 7.715594 32 H 7.055006 8.491564 7.722568 10.091702 8.026209 33 H 5.476288 7.188388 7.020940 11.444573 8.013682 34 H 2.477800 4.222207 3.211621 7.092535 3.809388 35 H 2.117408 4.259053 4.326419 9.774867 5.691085 36 H 3.478918 1.076091 2.207047 6.598473 2.933862 37 H 4.824927 2.719824 2.721747 4.570931 2.155495 38 H 6.851606 5.051563 4.634997 2.666802 3.396735 39 H 6.157434 5.875403 4.619374 2.667673 3.397083 40 H 3.755495 4.031180 2.676364 4.581130 2.144025 41 H 4.849687 7.105766 6.273072 9.809509 6.926056 42 H 7.579714 9.970721 9.581143 13.927795 10.589096 43 H 6.472940 8.681446 8.600563 13.558810 9.809220 44 H 3.045697 4.663190 4.600435 9.538676 5.745189 45 H 2.629430 3.927569 3.453238 7.856532 4.313491 46 H 2.745260 4.784256 4.142039 8.473498 5.015622 47 H 2.699366 4.527209 4.395814 9.380088 5.560179 48 H 3.427709 5.714041 5.375591 10.151035 6.475647 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782270 2.421044 1.397344 0.000000 25 C 2.408829 2.782291 2.404398 1.382375 0.000000 26 C 8.015932 9.055283 9.003812 7.891208 6.680155 27 C 8.709005 9.622386 9.375606 8.147214 7.054291 28 C 10.085938 11.003967 10.739467 9.492767 8.420459 29 C 10.820868 11.835750 11.699300 10.512274 9.362608 30 C 10.278508 11.387208 11.411153 10.322152 9.090508 31 C 8.922185 10.050166 10.129318 9.089854 7.830276 32 H 8.946012 9.509535 9.230346 8.339488 7.699661 33 H 8.979035 10.029840 10.218194 9.385192 8.257379 34 H 5.153482 6.031287 5.848694 4.709215 3.525493 35 H 6.801677 8.063666 8.378198 7.512115 6.140199 36 H 2.910880 4.235708 5.266988 5.287559 4.292798 37 H 1.080678 2.126282 3.378874 3.862812 3.393044 38 H 2.140406 1.080172 2.151511 3.398984 3.862443 39 H 3.862538 3.399313 2.150517 1.080279 2.141602 40 H 3.385980 3.861933 3.384331 2.136880 1.079676 41 H 8.290082 9.091679 8.712558 7.427735 6.432339 42 H 11.895536 12.901790 12.739637 11.533203 10.403149 43 H 10.988182 12.147136 12.256034 11.217104 9.955600 44 H 6.706068 7.876865 8.209100 7.450222 6.202321 45 H 5.305841 6.352981 6.569252 5.800748 4.634787 46 H 6.365138 7.340238 7.213050 6.060496 4.840823 47 H 6.750569 7.895003 8.042848 7.080984 5.780524 48 H 7.781879 8.869218 8.853097 7.736194 6.466621 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711196 2.385750 1.380329 32 H 5.149608 5.149217 5.730168 6.281001 6.275866 33 H 3.380938 4.288252 4.716025 4.429903 3.545431 34 H 3.182047 3.591199 4.972928 5.854772 5.615181 35 H 2.708617 3.937671 4.875912 4.948124 4.036926 36 H 7.235146 8.258247 9.529984 9.937625 9.111311 37 H 8.324037 9.154126 10.513279 11.133313 10.468605 38 H 10.034941 10.648882 12.031324 12.830944 12.334212 39 H 8.109357 8.183223 9.480690 10.594503 10.544368 40 H 5.853382 6.107272 7.455429 8.452883 8.277042 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396152 2.140283 1.079621 2.158441 43 H 3.400768 3.862819 3.371302 2.159251 1.079847 44 H 2.896233 4.194362 5.172797 5.233396 4.260443 45 H 3.444035 4.433392 5.669203 6.124977 5.452126 46 H 3.359992 3.612932 4.718043 5.485940 5.324517 47 H 3.996494 4.612446 5.524006 5.913596 5.448414 48 H 2.664218 3.039707 3.796369 4.215542 3.950404 31 32 33 34 35 31 C 0.000000 32 H 5.733466 0.000000 33 H 2.923019 4.152120 0.000000 34 H 4.416674 5.373878 5.236182 0.000000 35 H 2.802295 7.008353 4.401451 3.493625 0.000000 36 H 7.761645 9.337953 8.024409 5.258299 5.199078 37 H 9.094320 9.389799 9.049216 5.699813 6.827052 38 H 10.982700 10.326706 10.833279 7.060584 8.936081 39 H 9.384596 8.349436 9.759048 4.969981 8.039354 40 H 7.073548 7.171686 7.730583 2.701152 5.585696 41 H 3.358152 5.069542 4.986193 3.153182 4.414157 42 H 3.376682 6.966369 5.203480 6.903964 5.945640 43 H 2.129216 6.955944 3.776914 6.532769 4.528227 44 H 2.969388 5.152375 2.546127 3.532443 2.452456 45 H 4.131318 4.677439 3.708978 2.391545 3.254602 46 H 4.352963 7.437624 6.384550 2.558658 3.053945 47 H 4.501069 8.581883 6.690663 3.844839 2.509814 48 H 3.199771 7.601562 5.768438 3.657303 2.478297 36 37 38 39 40 36 H 0.000000 37 H 2.266471 0.000000 38 H 4.687841 2.450181 0.000000 39 H 6.302279 4.943056 4.290438 0.000000 40 H 4.766398 4.285163 4.942096 2.466781 0.000000 41 H 8.179017 8.846213 10.141912 7.359661 5.433453 42 H 10.992795 12.211397 13.901737 11.576792 9.474441 43 H 9.606779 11.093512 13.060362 11.493192 9.188421 44 H 5.523713 6.714077 8.682961 7.989937 5.784007 45 H 4.824755 5.494483 7.202022 6.325222 4.279251 46 H 5.801806 6.805595 8.361169 6.284979 3.967266 47 H 5.430267 6.940040 8.820086 7.494142 5.126327 48 H 6.718553 8.073998 9.858521 7.989605 5.623363 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653856 6.242868 4.712690 0.000000 45 H 4.477378 7.181869 6.118684 1.767529 0.000000 46 H 3.373969 6.437813 6.187996 4.650857 4.329041 47 H 4.722750 6.817267 6.074886 4.768519 4.904863 48 H 3.317563 5.104873 4.705930 4.427619 4.775503 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390040 0.0703936 0.0657190 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4041401613 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3642950191 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000021 -0.000029 0.000035 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 585. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3090 1578. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 585. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 1365 9. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000000 0.000004297 0.000001480 2 9 0.000002387 0.000003547 0.000001644 3 9 -0.000001686 -0.000001453 -0.000000873 4 8 -0.000000685 -0.000001030 -0.000000285 5 7 0.000003689 -0.000000801 0.000000303 6 7 0.000003710 -0.000002956 -0.000000184 7 7 0.000005843 -0.000002335 0.000000193 8 7 -0.000001303 0.000000947 0.000000042 9 7 -0.000003317 -0.000006274 -0.000002754 10 6 0.000004697 -0.000003635 -0.000000417 11 6 0.000005083 -0.000000638 0.000000691 12 6 0.000002456 0.000000238 0.000000507 13 6 0.000000200 0.000000996 0.000000227 14 6 -0.000000748 0.000002546 0.000000715 15 6 -0.000003009 0.000002853 0.000000540 16 6 -0.000000698 0.000002322 0.000000672 17 6 -0.000000424 0.000003045 0.000000956 18 6 -0.000001008 0.000001013 0.000000170 19 6 -0.000002860 -0.000005049 -0.000002316 20 6 -0.000001467 -0.000000443 -0.000000308 21 6 -0.000000953 -0.000000423 -0.000000336 22 6 -0.000001262 -0.000001911 -0.000001002 23 6 -0.000002468 -0.000003463 -0.000001522 24 6 -0.000003014 -0.000003567 -0.000001683 25 6 -0.000002351 -0.000002100 -0.000001111 26 6 0.000000330 0.000000826 0.000000325 27 6 -0.000000696 -0.000000437 -0.000000253 28 6 -0.000000922 -0.000000110 -0.000000092 29 6 0.000000375 0.000001226 0.000000401 30 6 0.000001354 0.000002468 0.000001137 31 6 0.000001283 0.000002320 0.000000963 32 1 0.000005140 -0.000005140 -0.000000832 33 1 0.000005437 0.000000842 0.000001260 34 1 -0.000001029 -0.000000886 -0.000000613 35 1 -0.000000044 0.000003808 0.000001305 36 1 -0.000000070 0.000003459 0.000001195 37 1 -0.000000176 0.000000876 0.000000250 38 1 -0.000001005 -0.000001838 -0.000000810 39 1 -0.000003676 -0.000004806 -0.000002280 40 1 -0.000002880 -0.000002107 -0.000001224 41 1 -0.000001580 -0.000001474 -0.000000790 42 1 0.000000275 0.000001331 0.000000519 43 1 0.000002170 0.000003638 0.000001643 44 1 0.000003160 0.000001879 0.000001182 45 1 0.000002426 -0.000000049 0.000000417 46 1 -0.000003835 0.000001485 -0.000000183 47 1 -0.000003789 0.000004045 0.000000697 48 1 -0.000003059 0.000002921 0.000000431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006274 RMS 0.000002237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000057 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 61 DE= -2.73D-12 DEPred=-5.02D-11 R= 5.43D-02 Trust test= 5.43D-02 RLast= 2.06D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00216 0.00253 0.00294 0.00349 0.00610 Eigenvalues --- 0.00860 0.01138 0.01373 0.01689 0.01790 Eigenvalues --- 0.01840 0.01886 0.01925 0.02110 0.02122 Eigenvalues --- 0.02183 0.02193 0.02227 0.02237 0.02242 Eigenvalues --- 0.02248 0.02257 0.02269 0.02278 0.02283 Eigenvalues --- 0.02298 0.02311 0.02319 0.02326 0.02537 Eigenvalues --- 0.02645 0.02725 0.02930 0.03868 0.04583 Eigenvalues --- 0.04977 0.05092 0.05377 0.05446 0.05625 Eigenvalues --- 0.05704 0.05891 0.06088 0.06512 0.06854 Eigenvalues --- 0.07466 0.08015 0.08313 0.09623 0.12802 Eigenvalues --- 0.15455 0.15697 0.15818 0.15904 0.15980 Eigenvalues --- 0.15999 0.16001 0.16002 0.16003 0.16008 Eigenvalues --- 0.16046 0.16069 0.16256 0.16824 0.17365 Eigenvalues --- 0.19043 0.19339 0.20647 0.22052 0.22179 Eigenvalues --- 0.22828 0.22943 0.23143 0.23887 0.23937 Eigenvalues --- 0.24436 0.24607 0.24649 0.24985 0.24999 Eigenvalues --- 0.25236 0.25592 0.25799 0.26093 0.26986 Eigenvalues --- 0.29479 0.29858 0.30860 0.31526 0.32418 Eigenvalues --- 0.33423 0.34280 0.34704 0.34950 0.35033 Eigenvalues --- 0.35095 0.35168 0.35319 0.35840 0.35947 Eigenvalues --- 0.35955 0.35990 0.36025 0.36090 0.36169 Eigenvalues --- 0.36383 0.36479 0.36546 0.36848 0.38078 Eigenvalues --- 0.39328 0.40564 0.41517 0.42421 0.42922 Eigenvalues --- 0.43240 0.43907 0.46111 0.46276 0.46713 Eigenvalues --- 0.47199 0.47572 0.47614 0.48102 0.48374 Eigenvalues --- 0.48839 0.49335 0.50166 0.52206 0.52848 Eigenvalues --- 0.53301 0.53747 0.54724 0.55882 0.60228 Eigenvalues --- 0.63761 0.67317 1.28699 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-7.71803764D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49805 0.50195 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003703 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 -0.00000 0.00000 -0.00000 3.27244 R2 3.23561 0.00000 0.00000 -0.00000 0.00000 3.23561 R3 2.56298 0.00000 0.00000 -0.00000 0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 0.00000 -0.00000 0.00000 0.00000 2.65388 R6 1.83695 -0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 0.00000 -0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 0.00000 -0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 -0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 -0.00000 -0.00000 0.00000 -0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 0.00000 -0.00000 0.00000 -0.00000 2.60084 R15 2.19069 -0.00000 -0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 -0.00000 -0.00000 0.00000 -0.00000 2.03591 R17 2.03574 -0.00000 -0.00000 0.00000 -0.00000 2.03574 R18 2.92489 -0.00000 -0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 0.00000 0.00000 -0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 0.00000 -0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 -0.00000 -0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 0.00000 -0.00000 0.00000 -0.00000 2.83372 R25 2.05928 0.00000 -0.00000 0.00000 0.00000 2.05928 R26 2.05658 -0.00000 -0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 0.00000 -0.00000 0.00000 -0.00000 2.58387 R30 2.03352 -0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 0.00000 -0.00000 0.00000 -0.00000 2.77055 R32 2.69709 -0.00000 -0.00000 0.00000 0.00000 2.69709 R33 2.64321 -0.00000 -0.00000 0.00000 -0.00000 2.64321 R34 2.64204 0.00000 -0.00000 0.00000 0.00000 2.64204 R35 2.60992 -0.00000 0.00000 -0.00000 0.00000 2.60992 R36 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 -0.00000 -0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 -0.00000 -0.00000 0.00000 0.00000 2.04123 R39 2.64060 -0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 -0.00000 -0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 0.00000 -0.00000 0.00000 0.00000 2.04143 R42 2.04029 -0.00000 0.00000 -0.00000 0.00000 2.04029 R43 2.62865 -0.00000 -0.00000 0.00000 0.00000 2.62865 R44 2.62655 0.00000 -0.00000 0.00000 0.00000 2.62655 R45 2.61249 0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 -0.00000 -0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 -0.00000 -0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 0.00000 -0.00000 0.00000 0.00000 2.62281 R49 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 -0.00000 -0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 0.00000 0.00000 -0.00000 0.00000 1.56190 A2 1.85595 -0.00000 0.00000 -0.00000 0.00000 1.85595 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12652 -0.00000 -0.00000 -0.00000 -0.00000 2.12652 A5 2.23828 0.00000 -0.00000 0.00000 0.00000 2.23828 A6 1.78433 -0.00000 -0.00000 -0.00000 -0.00000 1.78433 A7 1.78512 -0.00000 -0.00000 -0.00000 -0.00000 1.78512 A8 1.95843 0.00000 -0.00000 0.00000 -0.00000 1.95843 A9 2.01205 0.00000 0.00000 0.00000 0.00000 2.01205 A10 2.12104 -0.00000 -0.00000 0.00000 -0.00000 2.12104 A11 2.15007 -0.00000 -0.00000 -0.00000 -0.00000 2.15007 A12 1.92748 0.00000 0.00000 0.00000 0.00000 1.92748 A13 2.13866 0.00000 -0.00000 0.00000 -0.00000 2.13866 A14 2.21698 -0.00000 0.00000 -0.00000 -0.00000 2.21698 A15 1.97194 0.00000 0.00000 -0.00000 0.00000 1.97194 A16 1.87898 -0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.88470 -0.00000 -0.00000 -0.00000 -0.00000 1.88470 A18 1.93174 -0.00000 0.00000 0.00000 0.00000 1.93174 A19 1.89592 -0.00000 -0.00000 -0.00000 -0.00000 1.89592 A20 1.89888 0.00000 0.00000 0.00000 0.00000 1.89888 A21 1.91452 0.00000 -0.00000 -0.00000 -0.00000 1.91452 A22 1.92787 0.00000 0.00000 -0.00000 0.00000 1.92787 A23 1.86674 -0.00000 0.00000 -0.00000 0.00000 1.86674 A24 1.90100 -0.00000 -0.00000 0.00000 -0.00000 1.90099 A25 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A26 1.91438 0.00000 0.00000 0.00000 0.00000 1.91438 A27 1.94144 0.00000 0.00000 -0.00000 0.00000 1.94144 A28 1.91691 -0.00000 -0.00000 0.00000 -0.00000 1.91691 A29 1.87947 -0.00000 -0.00000 0.00000 0.00000 1.87947 A30 1.91619 -0.00000 0.00000 -0.00000 0.00000 1.91619 A31 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A32 1.89700 0.00000 0.00000 0.00000 0.00000 1.89700 A33 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A34 1.92685 0.00000 -0.00000 -0.00000 -0.00000 1.92685 A35 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A36 1.89886 -0.00000 -0.00000 -0.00000 -0.00000 1.89886 A37 1.89673 -0.00000 -0.00000 -0.00000 -0.00000 1.89673 A38 1.89439 -0.00000 0.00000 -0.00000 0.00000 1.89439 A39 1.98566 -0.00000 0.00000 0.00000 0.00000 1.98566 A40 2.14988 0.00000 0.00000 0.00000 0.00000 2.14988 A41 2.14761 -0.00000 -0.00000 -0.00000 -0.00000 2.14761 A42 1.92937 -0.00000 -0.00000 0.00000 -0.00000 1.92937 A43 2.10588 0.00000 0.00000 0.00000 0.00000 2.10588 A44 2.24780 -0.00000 -0.00000 -0.00000 -0.00000 2.24780 A45 1.98937 -0.00000 0.00000 -0.00000 0.00000 1.98937 A46 2.08545 0.00000 -0.00000 0.00000 -0.00000 2.08545 A47 2.20833 -0.00000 -0.00000 0.00000 -0.00000 2.20833 A48 2.11579 -0.00000 -0.00000 0.00000 0.00000 2.11579 A49 2.09186 0.00000 -0.00000 0.00000 -0.00000 2.09186 A50 2.07553 -0.00000 0.00000 -0.00000 0.00000 2.07553 A51 2.10838 -0.00000 -0.00000 -0.00000 -0.00000 2.10838 A52 2.09833 -0.00000 -0.00000 0.00000 -0.00000 2.09833 A53 2.07639 0.00000 0.00000 -0.00000 0.00000 2.07639 A54 2.09019 0.00000 -0.00000 0.00000 -0.00000 2.09019 A55 2.10031 -0.00000 0.00000 -0.00000 0.00000 2.10031 A56 2.09266 -0.00000 0.00000 -0.00000 0.00000 2.09266 A57 2.09374 0.00000 -0.00000 0.00000 0.00000 2.09374 A58 2.09549 -0.00000 -0.00000 -0.00000 -0.00000 2.09549 A59 2.09396 0.00000 0.00000 -0.00000 0.00000 2.09396 A60 2.09020 0.00000 -0.00000 0.00000 -0.00000 2.09020 A61 2.09272 -0.00000 -0.00000 -0.00000 -0.00000 2.09272 A62 2.10026 -0.00000 0.00000 0.00000 0.00000 2.10026 A63 2.10810 -0.00000 -0.00000 -0.00000 -0.00000 2.10810 A64 2.08180 0.00000 -0.00000 0.00000 -0.00000 2.08179 A65 2.09327 0.00000 0.00000 -0.00000 0.00000 2.09327 A66 2.10319 0.00000 0.00000 0.00000 0.00000 2.10319 A67 2.13501 -0.00000 -0.00000 -0.00000 -0.00000 2.13501 A68 2.04497 0.00000 -0.00000 0.00000 -0.00000 2.04497 A69 2.08945 -0.00000 -0.00000 -0.00000 -0.00000 2.08945 A70 2.09013 0.00000 -0.00000 0.00000 0.00000 2.09013 A71 2.10361 0.00000 0.00000 0.00000 0.00000 2.10361 A72 2.06888 -0.00000 -0.00000 -0.00000 -0.00000 2.06888 A73 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0.00001 -0.86260 D7 -2.94507 0.00000 0.00001 0.00000 0.00001 -2.94506 D8 0.00640 -0.00000 -0.00000 -0.00000 -0.00000 0.00640 D9 3.07635 -0.00000 -0.00000 -0.00000 -0.00000 3.07635 D10 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00823 D11 -3.13780 0.00000 -0.00000 0.00000 0.00000 -3.13780 D12 -3.07232 0.00000 0.00000 0.00000 0.00000 -3.07232 D13 0.08130 0.00000 -0.00000 0.00000 0.00000 0.08130 D14 -1.35646 -0.00000 -0.00001 -0.00000 -0.00001 -1.35647 D15 2.78835 -0.00000 -0.00001 -0.00000 -0.00001 2.78833 D16 0.74082 -0.00000 -0.00001 -0.00000 -0.00001 0.74080 D17 1.69925 -0.00000 -0.00001 -0.00001 -0.00001 1.69924 D18 -0.43912 -0.00000 -0.00001 -0.00001 -0.00001 -0.43914 D19 -2.48665 -0.00000 -0.00001 -0.00001 -0.00001 -2.48667 D20 -0.00274 0.00000 -0.00000 0.00000 0.00000 -0.00274 D21 3.13065 -0.00000 -0.00000 -0.00000 -0.00000 3.13065 D22 -0.00196 0.00000 0.00000 -0.00000 0.00000 -0.00196 D23 -3.13520 0.00000 0.00000 0.00000 0.00000 -3.13520 D24 0.00601 -0.00000 -0.00000 -0.00000 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D97 0.00088 -0.00000 -0.00000 0.00000 -0.00000 0.00088 D98 -3.13377 0.00000 0.00000 -0.00000 0.00000 -3.13377 D99 3.13999 -0.00000 -0.00000 0.00000 -0.00000 3.13999 D100 0.00534 0.00000 -0.00000 0.00000 -0.00000 0.00534 D101 3.13375 0.00000 0.00000 -0.00000 0.00000 3.13375 D102 -0.01043 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D103 -0.00195 0.00000 -0.00000 -0.00000 -0.00000 -0.00195 D104 3.13706 -0.00000 -0.00000 -0.00000 -0.00000 3.13706 D105 0.02911 -0.00000 0.00000 0.00000 0.00000 0.02911 D106 -3.13400 -0.00000 -0.00000 0.00000 -0.00000 -3.13400 D107 -3.11849 0.00000 0.00000 0.00000 0.00000 -3.11849 D108 0.00158 -0.00000 0.00000 -0.00000 0.00000 0.00158 D109 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D110 -0.00111 -0.00000 0.00000 0.00000 0.00000 -0.00111 D111 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D112 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D113 -3.13831 0.00000 0.00000 -0.00000 0.00000 -3.13831 D114 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 D115 0.00455 -0.00000 -0.00000 -0.00000 -0.00000 0.00455 D116 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D117 -0.00481 0.00000 0.00000 0.00000 0.00000 -0.00481 D118 3.13356 0.00000 -0.00000 0.00000 -0.00000 3.13356 D119 -3.14136 0.00000 0.00000 -0.00000 0.00000 -3.14136 D120 -0.00300 0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12212 -0.00000 -0.00000 -0.00000 -0.00000 3.12212 D122 0.00185 -0.00000 -0.00000 0.00000 -0.00000 0.00185 D123 -0.01631 -0.00000 -0.00000 -0.00000 -0.00000 -0.01631 D124 -3.13658 0.00000 -0.00000 0.00000 0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.541646D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901846 8.101462 6.704200 2 9 0 -1.704621 11.027371 3.033248 3 9 0 2.317910 9.179430 -0.077778 4 8 0 1.178724 8.316903 4.486446 5 7 0 1.080407 11.284854 4.982748 6 7 0 2.362995 11.070272 5.339864 7 7 0 2.165393 13.019798 4.214700 8 7 0 -0.479054 7.325832 6.511564 9 7 0 3.573594 4.012785 12.031501 10 6 0 2.969515 12.137795 4.858355 11 6 0 0.983845 12.443667 4.310757 12 6 0 0.046630 10.313048 5.239231 13 6 0 0.063798 9.133622 4.237088 14 6 0 -1.256568 8.316977 4.394171 15 6 0 -1.258398 7.086949 3.485869 16 6 0 -1.425894 7.893482 5.822669 17 6 0 -2.170088 7.374646 8.070926 18 6 0 -0.876434 7.028210 7.795200 19 6 0 2.818880 4.523999 11.315294 20 6 0 0.069648 6.386336 8.713030 21 6 0 -0.206012 6.278550 10.080082 22 6 0 0.689022 5.667112 10.935957 23 6 0 1.889063 5.153223 10.434090 24 6 0 2.177880 5.258821 9.071003 25 6 0 1.273048 5.869979 8.223227 26 6 0 0.190194 9.631058 2.809688 27 6 0 1.219908 9.176777 1.992220 28 6 0 1.314250 9.633874 0.690916 29 6 0 0.417198 10.536733 0.151822 30 6 0 -0.612061 11.000288 0.959350 31 6 0 -0.703514 10.541403 2.257952 32 1 0 4.029068 12.287923 4.982869 33 1 0 0.047273 12.817218 3.931557 34 1 0 1.001543 7.861359 5.326691 35 1 0 -2.084781 8.971402 4.123442 36 1 0 -2.727162 7.231274 8.980367 37 1 0 -1.121369 6.686707 10.484304 38 1 0 0.469720 5.590264 11.990837 39 1 0 3.104910 4.861034 8.684501 40 1 0 1.490053 5.946665 7.168368 41 1 0 1.939314 8.473071 2.378989 42 1 0 0.526700 10.868999 -0.869545 43 1 0 -1.338840 11.711828 0.596620 44 1 0 -0.907927 10.830800 5.206125 45 1 0 0.197127 9.919347 6.241629 46 1 0 -0.406021 6.452283 3.720471 47 1 0 -2.172337 6.512842 3.626478 48 1 0 -1.194040 7.384745 2.440862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844603 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649290 4.215698 4.782661 0.000000 5 N 5.381052 3.409286 5.618999 3.010767 0.000000 6 N 6.196272 4.676304 5.738306 3.116385 1.348558 7 N 7.487625 4.510277 5.761689 4.812960 2.185662 8 N 2.551202 5.225140 7.394475 2.798490 4.521400 9 N 9.328920 12.571100 13.225189 9.010477 10.429952 10 C 7.360163 5.139223 5.791539 4.236091 2.076466 11 C 6.299357 3.296327 5.629761 4.135097 1.343035 12 C 3.966201 2.905771 5.891892 2.415143 1.441834 13 C 3.993374 2.857066 4.868387 1.404375 2.493452 14 C 2.844226 3.065795 5.789564 2.437040 3.823110 15 C 3.753374 3.991355 5.465166 2.907491 5.033197 16 C 1.731700 4.204738 7.105281 2.957839 4.299817 17 C 1.712212 6.239973 9.476326 4.995086 5.949142 18 C 2.538591 6.273386 8.764438 4.102713 5.464260 19 C 8.172340 11.460725 12.317716 7.981816 9.425105 20 C 3.975781 7.546335 9.493913 4.777149 6.239561 21 C 4.689041 8.628732 10.861281 6.112376 7.259530 22 C 6.060376 9.844527 11.674417 6.989806 8.194688 23 C 6.749592 10.109038 11.264707 6.774062 8.244268 24 C 6.283787 9.208935 9.954446 5.600745 7.364195 25 C 4.971589 7.899437 8.997272 4.467646 6.313374 26 C 5.202653 2.364317 3.615052 2.348555 2.872231 27 C 6.352001 3.614043 2.343183 2.638607 3.661517 28 C 7.502222 4.067178 1.343407 4.019805 4.604372 29 C 7.738233 3.611850 2.346847 4.929152 4.933293 30 C 6.830052 2.344243 3.602206 4.779945 4.374146 31 C 5.527666 1.356269 4.054578 3.668433 3.340600 32 H 8.278103 6.185887 6.180691 4.913237 3.114602 33 H 6.214757 2.660760 5.870610 4.673427 2.126149 34 H 4.146279 4.754665 5.716504 0.972072 3.441633 35 H 2.843361 2.357977 6.089106 3.348225 4.013588 36 H 2.443088 7.129108 10.549790 6.052261 6.849092 37 H 4.411442 8.642904 11.384195 6.627387 7.500526 38 H 6.754414 10.701790 12.725935 8.015805 9.050669 39 H 7.106552 9.648418 9.800278 5.768612 7.685509 40 H 4.913998 7.288260 7.977641 3.592723 5.782820 41 H 6.502489 4.497863 2.584180 2.245943 3.927265 42 H 8.762180 4.498407 2.586498 5.968666 5.893120 43 H 7.265002 2.557231 4.498852 5.744074 5.027244 44 H 3.697191 2.322662 6.407237 3.345404 2.051715 45 H 3.622473 3.890768 6.706721 2.571386 2.056593 46 H 4.225112 4.805213 5.411454 2.564165 5.211195 47 H 3.539530 4.577297 6.402696 3.901768 5.932277 48 H 4.648262 3.725633 4.679555 3.268539 5.181230 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844683 6.685052 0.000000 9 N 9.800596 12.008817 7.607230 0.000000 10 C 1.318834 1.356036 6.146602 10.855171 0.000000 11 C 2.201665 1.318032 5.759848 11.721624 2.082381 12 C 2.439070 3.586825 3.289169 9.913008 3.466702 13 C 3.202036 4.418095 2.955678 9.964664 4.225426 14 C 4.645019 5.818810 2.463787 10.009263 5.716109 15 C 5.693737 6.888558 3.133571 10.287199 6.728300 16 C 4.967975 6.462354 1.301272 8.865906 6.185768 17 C 6.454858 8.095345 2.300780 7.744557 7.708678 18 C 5.732438 7.613922 1.376304 6.844107 7.037347 19 C 8.875094 11.091622 6.465483 1.159261 9.984220 20 C 6.211034 8.284318 2.455643 5.378070 7.506466 21 C 7.213187 9.245036 3.729031 4.819456 8.466473 22 C 7.956920 10.070598 4.867341 3.501111 9.165568 23 C 7.822226 10.031957 5.070938 2.586498 9.002247 24 C 6.908591 9.155141 4.228778 3.502167 8.105145 25 C 6.045231 8.245270 2.849414 4.821269 7.313405 26 C 3.632380 4.166416 4.412011 11.316105 4.266778 27 C 4.012317 4.538961 5.170777 11.532295 4.476995 28 C 4.977531 4.960441 6.513289 12.857299 5.135861 29 C 5.566558 5.072354 7.180492 13.915873 5.588307 30 C 5.295730 4.731804 6.659309 13.745452 5.415150 31 C 4.379652 4.266372 5.336992 12.507548 4.775113 32 H 2.094259 2.144530 6.876221 10.879733 1.077355 33 H 3.224549 2.146541 6.090056 12.472453 3.140075 34 H 3.485806 5.403754 1.970503 8.147481 4.730767 35 H 5.066325 5.870419 3.315025 10.915242 6.009331 36 H 7.341721 8.952971 3.340348 7.705039 8.574210 37 H 7.604058 9.498356 4.074766 5.620174 8.837477 38 H 8.823289 10.887681 5.825359 3.481972 9.999572 39 H 7.091661 9.350253 4.862271 3.484480 8.222467 40 H 5.509701 7.694767 2.492162 5.633037 6.771637 41 H 3.961279 4.908530 4.923701 10.758067 4.542991 42 H 6.478368 5.758541 8.249021 14.924083 6.355000 43 H 6.050912 5.203934 7.413686 14.634336 6.075011 44 H 3.282402 3.901273 3.764691 10.637439 4.106548 45 H 2.613196 4.194676 2.693771 8.933679 3.810656 46 H 5.622784 7.070267 2.925511 9.532141 6.709253 47 H 6.653953 7.842345 3.442656 10.483818 7.719861 48 H 5.885560 6.796036 4.133435 11.228572 6.765423 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436322 1.547783 0.000000 14 C 4.696379 2.529180 1.560432 0.000000 15 C 5.865366 3.896806 2.549785 1.529047 0.000000 16 C 5.366275 2.891890 2.504236 1.499542 2.477738 17 C 7.055574 4.643979 4.773107 3.903976 4.683662 18 C 6.702921 4.263236 4.239924 3.656832 4.326624 19 C 10.730892 8.838382 8.884824 8.882450 9.191997 20 C 7.543674 5.242793 5.251826 4.913122 5.438546 21 C 8.526989 6.306730 6.508826 6.130941 6.726416 22 C 9.481661 7.379029 7.568516 7.321343 7.830210 23 C 9.563744 7.550159 7.588017 7.508991 7.869153 24 C 8.701016 6.691033 6.546004 6.559003 6.807627 25 C 7.655353 5.490828 5.291782 5.200810 5.507431 26 C 3.285401 2.527529 1.516868 2.516051 3.004685 27 C 4.012967 3.634663 2.525448 3.555497 3.569366 28 C 4.594273 4.770252 3.793312 4.696533 4.573522 29 C 4.610231 5.105790 4.333937 5.072113 5.081781 30 C 3.982736 4.384468 3.832074 4.406080 4.702688 31 C 3.267995 3.082675 2.547075 3.133268 3.707955 32 H 3.122399 4.452602 5.121442 6.637238 7.566270 33 H 1.077265 2.825045 3.696283 4.708098 5.894015 34 H 4.693610 2.632544 1.919701 2.485206 3.015903 35 H 4.637691 2.754617 2.157689 1.089726 2.154199 36 H 7.921229 5.584564 5.822979 4.937064 5.689254 37 H 8.699839 6.482697 6.813202 6.306012 7.011210 38 H 10.306168 8.250326 8.534681 8.253749 8.806869 39 H 9.006934 7.137745 6.876252 7.026589 7.142753 40 H 7.115702 4.987017 4.558870 4.567108 4.734451 41 H 4.517774 3.892140 2.721474 3.781399 3.656758 42 H 5.433607 6.152780 5.413272 6.115519 6.038221 43 H 4.441313 5.042812 4.676275 5.094425 5.453782 44 H 2.642314 1.086435 2.182589 2.664606 4.135037 45 H 3.274047 1.087406 2.157157 2.844982 4.211324 46 H 6.178741 4.173372 2.770776 2.157402 1.088295 47 H 6.753103 4.686828 3.498804 2.163998 1.088418 48 H 5.816561 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598630 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218810 0.000000 21 C 4.713988 3.015913 2.496426 3.708662 1.398727 22 C 5.964504 4.393015 3.763987 2.446815 2.417087 23 C 6.305804 5.195764 4.257615 1.427237 2.791573 24 C 5.520897 4.937783 3.753298 2.446975 2.417453 25 C 4.140234 3.760639 2.478907 3.709736 1.398107 26 C 3.835227 6.192168 5.724320 10.263400 6.737373 27 C 4.829023 7.189605 6.533419 10.541574 7.367425 28 C 6.072252 8.468132 7.877781 11.884954 8.743561 29 C 6.522444 8.910951 8.509080 12.905199 9.520550 30 C 5.828074 8.133095 7.910508 12.686972 9.048361 31 C 4.498947 6.780107 6.559995 11.430304 7.715594 32 H 7.054998 8.491521 7.722548 10.091714 8.026197 33 H 5.476286 7.188370 7.020940 11.444600 8.013691 34 H 2.477798 4.222199 3.211616 7.092535 3.809385 35 H 2.117408 4.259053 4.326419 9.774867 5.691086 36 H 3.478919 1.076091 2.207046 6.598470 2.933861 37 H 4.824923 2.719829 2.721746 4.570932 2.155494 38 H 6.851603 5.051566 4.634997 2.666802 3.396735 39 H 6.157435 5.875400 4.619373 2.667673 3.397083 40 H 3.755496 4.031175 2.676363 4.581131 2.144025 41 H 4.849689 7.105762 6.273069 9.809503 6.926051 42 H 7.579714 9.970716 9.581140 13.927793 10.589094 43 H 6.472938 8.681438 8.600561 13.558816 9.809221 44 H 3.045694 4.663167 4.600434 9.538699 5.745197 45 H 2.629421 3.927536 3.453229 7.856554 4.313495 46 H 2.745256 4.784259 4.142027 8.473464 5.015601 47 H 2.699370 4.527232 4.395817 9.380067 5.560173 48 H 3.427709 5.714052 5.375586 10.151007 6.475633 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782291 2.404397 1.382375 0.000000 26 C 8.015916 9.055271 9.003813 7.891224 6.680171 27 C 8.708989 9.622371 9.375603 8.147225 7.054303 28 C 10.085922 11.003952 10.739463 9.492776 8.420470 29 C 10.820853 11.835737 11.699299 10.512286 9.362620 30 C 10.278494 11.387197 11.411156 10.322167 9.090524 31 C 8.922171 10.050156 10.129322 9.089872 7.830294 32 H 8.945952 9.509485 9.230351 8.339546 7.699713 33 H 8.979014 10.029829 10.218216 9.385242 8.257427 34 H 5.153465 6.031273 5.848694 4.709230 3.525512 35 H 6.801676 8.063664 8.378198 7.512117 6.140202 36 H 2.910885 4.235711 5.266985 5.287554 4.292793 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398984 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384331 2.136880 1.079676 41 H 8.290065 9.091663 8.712552 7.427743 6.432349 42 H 11.895521 12.901777 12.739635 11.533213 10.403161 43 H 10.988169 12.147127 12.256038 11.217120 9.955616 44 H 6.706051 7.876858 8.209119 7.450264 6.202362 45 H 5.305812 6.352966 6.569270 5.800797 4.634837 46 H 6.365126 7.340221 7.213019 6.060453 4.840781 47 H 6.750580 7.895006 8.042830 7.080948 5.780490 48 H 7.781873 8.869206 8.853073 7.736160 6.466590 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385750 1.380329 32 H 5.149621 5.149232 5.730189 6.281026 6.275889 33 H 3.380923 4.288230 4.716001 4.429883 3.545416 34 H 3.182047 3.591198 4.972927 5.854772 5.615181 35 H 2.708617 3.937671 4.875912 4.948123 4.036925 36 H 7.235137 8.258242 9.529979 9.937619 9.111303 37 H 8.324009 9.154099 10.513253 11.133287 10.468578 38 H 10.034922 10.648860 12.031302 12.830924 12.334193 39 H 8.109384 8.183245 9.480709 10.594525 10.544395 40 H 5.853415 6.107300 7.455454 8.452908 8.277070 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400768 3.862819 3.371301 2.159251 1.079847 44 H 2.896232 4.194361 5.172796 5.233394 4.260442 45 H 3.444035 4.433393 5.669204 6.124978 5.452127 46 H 3.360001 3.612944 4.718057 5.485953 5.324528 47 H 3.996494 4.612448 5.524007 5.913596 5.448413 48 H 2.664218 3.039705 3.796368 4.215545 3.950409 31 32 33 34 35 31 C 0.000000 32 H 5.733483 0.000000 33 H 2.923007 4.152120 0.000000 34 H 4.416674 5.373880 5.236179 0.000000 35 H 2.802294 7.008358 4.401452 3.493623 0.000000 36 H 7.761635 9.337898 8.024385 5.258289 5.199079 37 H 9.094292 9.389697 9.049165 5.699784 6.827047 38 H 10.982682 10.326627 10.833251 7.060564 8.936078 39 H 9.384626 8.349541 9.759123 4.970009 8.039358 40 H 7.073580 7.171790 7.730657 2.701198 5.585700 41 H 3.358152 5.069552 4.986171 3.153181 4.414158 42 H 3.376682 6.966396 5.203460 6.903964 5.945639 43 H 2.129215 6.955968 3.776904 6.532769 4.528226 44 H 2.969387 5.152375 2.546132 3.532448 2.452458 45 H 4.131318 4.677435 3.708982 2.391550 3.254601 46 H 4.352972 7.437631 6.384547 2.558647 3.053945 47 H 4.501067 8.581887 6.690658 3.844833 2.509811 48 H 3.199775 7.601566 5.768431 3.657288 2.478300 36 37 38 39 40 36 H 0.000000 37 H 2.266485 0.000000 38 H 4.687846 2.450183 0.000000 39 H 6.302272 4.943056 4.290438 0.000000 40 H 4.766389 4.285163 4.942096 2.466783 0.000000 41 H 8.179013 8.846186 10.141889 7.359680 5.433480 42 H 10.992790 12.211372 13.901717 11.576813 9.474464 43 H 9.606769 11.093486 13.060345 11.493220 9.188450 44 H 5.523686 6.714033 8.682940 7.989997 5.784071 45 H 4.824717 5.494423 7.201990 6.325294 4.279334 46 H 5.801813 6.805594 8.361157 6.284926 3.967207 47 H 5.430296 6.940069 8.820098 7.494091 5.126270 48 H 6.718567 8.074002 9.858514 7.989563 5.623321 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653855 6.242867 4.712688 0.000000 45 H 4.477378 7.181870 6.118685 1.767529 0.000000 46 H 3.373982 6.437826 6.188005 4.650859 4.329036 47 H 4.722753 6.817267 6.074883 4.768519 4.904860 48 H 3.317558 5.104877 4.705937 4.427622 4.775498 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390042 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4043757106 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3645305639 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.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= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3294. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3090 1578. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3294. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 2749 2633. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000082 0.000004275 0.000001502 2 9 0.000002429 0.000003519 0.000001609 3 9 -0.000001768 -0.000001427 -0.000000799 4 8 -0.000000759 -0.000000955 -0.000000470 5 7 0.000003663 -0.000000899 0.000000324 6 7 0.000003668 -0.000002945 -0.000000339 7 7 0.000005762 -0.000002416 0.000000306 8 7 -0.000001050 0.000000846 0.000000141 9 7 -0.000003281 -0.000006278 -0.000002756 10 6 0.000004863 -0.000003514 -0.000000410 11 6 0.000005126 -0.000000527 0.000000657 12 6 0.000002450 0.000000474 0.000000590 13 6 0.000000314 0.000000604 0.000000272 14 6 -0.000000813 0.000002567 0.000000713 15 6 -0.000003034 0.000002799 0.000000424 16 6 -0.000000937 0.000002528 0.000000562 17 6 -0.000000369 0.000002916 0.000000868 18 6 -0.000001057 0.000001097 0.000000418 19 6 -0.000002608 -0.000005229 -0.000001984 20 6 -0.000001463 -0.000000459 -0.000000356 21 6 -0.000001005 -0.000000366 -0.000000486 22 6 -0.000001673 -0.000001799 -0.000000839 23 6 -0.000002436 -0.000003465 -0.000001659 24 6 -0.000002846 -0.000003527 -0.000001975 25 6 -0.000002589 -0.000001960 -0.000001137 26 6 0.000000249 0.000000932 0.000000328 27 6 -0.000000759 -0.000000399 -0.000000241 28 6 -0.000000674 -0.000000223 -0.000000220 29 6 0.000000243 0.000001271 0.000000474 30 6 0.000001337 0.000002497 0.000001136 31 6 0.000001301 0.000002329 0.000001016 32 1 0.000005138 -0.000005184 -0.000000841 33 1 0.000005406 0.000000782 0.000001252 34 1 -0.000001015 -0.000000916 -0.000000495 35 1 -0.000000001 0.000003801 0.000001300 36 1 -0.000000099 0.000003478 0.000001117 37 1 -0.000000138 0.000000769 0.000000241 38 1 -0.000001000 -0.000001891 -0.000000754 39 1 -0.000003607 -0.000004800 -0.000002269 40 1 -0.000002831 -0.000002087 -0.000001213 41 1 -0.000001570 -0.000001522 -0.000000788 42 1 0.000000278 0.000001338 0.000000491 43 1 0.000002204 0.000003629 0.000001630 44 1 0.000003151 0.000001854 0.000001192 45 1 0.000002380 -0.000000021 0.000000467 46 1 -0.000003794 0.000001488 -0.000000164 47 1 -0.000003771 0.000004055 0.000000711 48 1 -0.000003099 0.000002958 0.000000454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006278 RMS 0.000002235 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 0.000000047 Search for a local minimum. Step number 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 62 DE= 3.00D-11 DEPred=-3.54D-11 R=-8.47D-01 Trust test=-8.47D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00178 0.00240 0.00306 0.00355 0.00617 Eigenvalues --- 0.00861 0.01137 0.01373 0.01689 0.01792 Eigenvalues --- 0.01842 0.01892 0.01924 0.02110 0.02122 Eigenvalues --- 0.02183 0.02193 0.02228 0.02239 0.02242 Eigenvalues --- 0.02249 0.02257 0.02269 0.02278 0.02283 Eigenvalues --- 0.02298 0.02311 0.02319 0.02325 0.02544 Eigenvalues --- 0.02664 0.02726 0.02920 0.03873 0.04593 Eigenvalues --- 0.04979 0.05134 0.05374 0.05455 0.05626 Eigenvalues --- 0.05705 0.05884 0.06124 0.06514 0.06908 Eigenvalues --- 0.07470 0.08144 0.08376 0.09628 0.12816 Eigenvalues --- 0.15465 0.15752 0.15820 0.15905 0.15981 Eigenvalues --- 0.16000 0.16001 0.16003 0.16003 0.16008 Eigenvalues --- 0.16049 0.16075 0.16258 0.16865 0.17364 Eigenvalues --- 0.19042 0.19339 0.20584 0.22052 0.22195 Eigenvalues --- 0.22836 0.22962 0.23140 0.23885 0.23935 Eigenvalues --- 0.24395 0.24606 0.24649 0.24990 0.25002 Eigenvalues --- 0.25256 0.25590 0.25815 0.26148 0.26985 Eigenvalues --- 0.29507 0.29878 0.30881 0.31583 0.32451 Eigenvalues --- 0.33403 0.34274 0.34741 0.34950 0.35032 Eigenvalues --- 0.35098 0.35177 0.35323 0.35839 0.35946 Eigenvalues --- 0.35958 0.35990 0.36025 0.36091 0.36167 Eigenvalues --- 0.36385 0.36479 0.36578 0.36811 0.38097 Eigenvalues --- 0.39332 0.40603 0.41613 0.42465 0.42926 Eigenvalues --- 0.43288 0.43934 0.46106 0.46230 0.46728 Eigenvalues --- 0.47211 0.47569 0.47631 0.48117 0.48407 Eigenvalues --- 0.48844 0.49335 0.50176 0.52150 0.52851 Eigenvalues --- 0.53307 0.53751 0.54732 0.55930 0.60225 Eigenvalues --- 0.63751 0.67296 1.28757 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-2.75401631D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65303 0.34697 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001324 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 -0.00000 -0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 -0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 -0.00000 -0.00000 0.00000 -0.00000 2.53867 R5 2.65388 0.00000 -0.00000 0.00000 -0.00000 2.65388 R6 1.83695 -0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 0.00000 -0.00000 0.00000 0.00000 2.54841 R8 2.53797 0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 0.00000 -0.00000 0.00000 0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 -0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-8.376229D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901851 8.101450 6.704195 2 9 0 -1.704615 11.027378 3.033256 3 9 0 2.317901 9.179429 -0.077785 4 8 0 1.178723 8.316894 4.486441 5 7 0 1.080415 11.284848 4.982746 6 7 0 2.363006 11.070259 5.339848 7 7 0 2.165398 13.019794 4.214700 8 7 0 -0.479054 7.325834 6.511564 9 7 0 3.573597 4.012803 12.031511 10 6 0 2.969524 12.137784 4.858341 11 6 0 0.983849 12.443665 4.310764 12 6 0 0.046638 10.313042 5.239233 13 6 0 0.063799 9.133618 4.237087 14 6 0 -1.256569 8.316978 4.394171 15 6 0 -1.258405 7.086951 3.485866 16 6 0 -1.425896 7.893480 5.822668 17 6 0 -2.170094 7.374634 8.070921 18 6 0 -0.876437 7.028206 7.795198 19 6 0 2.818882 4.524013 11.315302 20 6 0 0.069646 6.386336 8.713031 21 6 0 -0.206023 6.278535 10.080080 22 6 0 0.689012 5.667102 10.935957 23 6 0 1.889063 5.153232 10.434095 24 6 0 2.177890 5.258844 9.071012 25 6 0 1.273056 5.869997 8.223233 26 6 0 0.190194 9.631057 2.809688 27 6 0 1.219904 9.176774 1.992216 28 6 0 1.314245 9.633874 0.690914 29 6 0 0.417195 10.536738 0.151823 30 6 0 -0.612060 11.000295 0.959355 31 6 0 -0.703511 10.541407 2.257956 32 1 0 4.029078 12.287909 4.982846 33 1 0 0.047275 12.817222 3.931576 34 1 0 1.001543 7.861352 5.326686 35 1 0 -2.084781 8.971406 4.123444 36 1 0 -2.727170 7.231257 8.980361 37 1 0 -1.121388 6.686678 10.484298 38 1 0 0.469703 5.590243 11.990835 39 1 0 3.104927 4.861073 8.684513 40 1 0 1.490068 5.946694 7.168376 41 1 0 1.939308 8.473064 2.378982 42 1 0 0.526696 10.869007 -0.869543 43 1 0 -1.338837 11.711839 0.596629 44 1 0 -0.907918 10.830796 5.206132 45 1 0 0.197139 9.919339 6.241629 46 1 0 -0.406030 6.452282 3.720465 47 1 0 -2.172346 6.512848 3.626476 48 1 0 -1.194049 7.384750 2.440860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844607 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649293 4.215697 4.782661 0.000000 5 N 5.381064 3.409281 5.618998 3.010769 0.000000 6 N 6.196288 4.676297 5.738294 3.116384 1.348558 7 N 7.487636 4.510270 5.761692 4.812965 2.185662 8 N 2.551202 5.225137 7.394477 2.798491 4.521396 9 N 9.328921 12.571093 13.225197 9.010478 10.429941 10 C 7.360178 5.139214 5.791530 4.236093 2.076466 11 C 6.299366 3.296322 5.629769 4.135103 1.343035 12 C 3.966212 2.905770 5.891892 2.415144 1.441834 13 C 3.993378 2.857066 4.868387 1.404375 2.493452 14 C 2.844225 3.065795 5.789563 2.437039 3.823110 15 C 3.753367 3.991356 5.465166 2.907491 5.033196 16 C 1.731700 4.204738 7.105281 2.957840 4.299819 17 C 1.712212 6.239974 9.476328 4.995090 5.949151 18 C 2.538591 6.273385 8.764441 4.102716 5.464262 19 C 8.172341 11.460719 12.317723 7.981818 9.425095 20 C 3.975781 7.546332 9.493917 4.777151 6.239559 21 C 4.689041 8.628731 10.861288 6.112383 7.259538 22 C 6.060375 9.844526 11.674426 6.989812 8.194692 23 C 6.749593 10.109032 11.264714 6.774063 8.244260 24 C 6.283788 9.208926 9.954449 5.600740 7.364176 25 C 4.971590 7.899428 8.997274 4.467641 6.313357 26 C 5.202655 2.364317 3.615052 2.348556 2.872229 27 C 6.352002 3.614043 2.343183 2.638607 3.661516 28 C 7.502223 4.067178 1.343407 4.019805 4.604370 29 C 7.738234 3.611850 2.346847 4.929152 4.933289 30 C 6.830053 2.344243 3.602206 4.779945 4.374142 31 C 5.527669 1.356269 4.054578 3.668434 3.340596 32 H 8.278119 6.185878 6.180677 4.913238 3.114602 33 H 6.214762 2.660760 5.870627 4.673435 2.126149 34 H 4.146283 4.754665 5.716505 0.972072 3.441633 35 H 2.843361 2.357977 6.089105 3.348224 4.013587 36 H 2.443088 7.129110 10.549792 6.052266 6.849104 37 H 4.411441 8.642908 11.384205 6.627398 7.500545 38 H 6.754413 10.701791 12.725945 8.015814 9.050680 39 H 7.106553 9.648406 9.800280 5.768603 7.685481 40 H 4.914000 7.288249 7.977639 3.592710 5.782792 41 H 6.502491 4.497863 2.584180 2.245944 3.927265 42 H 8.762181 4.498407 2.586498 5.968667 5.893116 43 H 7.265004 2.557231 4.498852 5.744075 5.027238 44 H 3.697200 2.322663 6.407238 3.345404 2.051715 45 H 3.622489 3.890768 6.706720 2.571385 2.056594 46 H 4.225106 4.805214 5.411454 2.564164 5.211196 47 H 3.539518 4.577299 6.402696 3.901767 5.932277 48 H 4.648255 3.725634 4.679555 3.268538 5.181230 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844682 6.685050 0.000000 9 N 9.800590 12.008806 7.607231 0.000000 10 C 1.318834 1.356036 6.146602 10.855164 0.000000 11 C 2.201665 1.318032 5.759844 11.721611 2.082381 12 C 2.439070 3.586825 3.289163 9.912996 3.466703 13 C 3.202033 4.418097 2.955676 9.964661 4.225424 14 C 4.645018 5.818810 2.463788 10.009265 5.716107 15 C 5.693734 6.888559 3.133576 10.287209 6.728298 16 C 4.967979 6.462356 1.301272 8.865907 6.185771 17 C 6.454874 8.095354 2.300780 7.744557 7.708693 18 C 5.732446 7.613925 1.376304 6.844107 7.037354 19 C 8.875089 11.091613 6.465484 1.159261 9.984215 20 C 6.211038 8.284317 2.455643 5.378070 7.506470 21 C 7.213205 9.245046 3.729032 4.819456 8.466490 22 C 7.956934 10.070605 4.867342 3.501111 9.165581 23 C 7.822224 10.031950 5.070939 2.586498 9.002244 24 C 6.908574 9.155122 4.228778 3.502167 8.105128 25 C 6.045215 8.245253 2.849414 4.821270 7.313389 26 C 3.632372 4.166417 4.412010 11.316104 4.266772 27 C 4.012307 4.538964 5.170778 11.532299 4.476988 28 C 4.977519 4.960442 6.513290 12.857304 5.135851 29 C 5.566545 5.072351 7.180493 13.915875 5.588295 30 C 5.295718 4.731798 6.659308 13.745450 5.415138 31 C 4.379643 4.266367 5.336991 12.507545 4.775104 32 H 2.094259 2.144530 6.876222 10.879730 1.077355 33 H 3.224549 2.146541 6.090050 12.472437 3.140075 34 H 3.485805 5.403757 1.970503 8.147482 4.730768 35 H 5.066323 5.870416 3.315024 10.915242 6.009328 36 H 7.341741 8.952982 3.340348 7.705039 8.574228 37 H 7.604088 9.498378 4.074767 5.620174 8.837507 38 H 8.823310 10.887694 5.825360 3.481972 9.999594 39 H 7.091631 9.350223 4.862271 3.484481 8.222437 40 H 5.509669 7.694739 2.492162 5.633037 6.771606 41 H 3.961271 4.908536 4.923703 10.758074 4.542988 42 H 6.478354 5.758538 8.249021 14.924086 6.354987 43 H 6.050900 5.203926 7.413685 14.634332 6.074998 44 H 3.282403 3.901272 3.764683 10.637424 4.106548 45 H 2.613199 4.194676 2.693765 8.933665 3.810657 46 H 5.622781 7.070270 2.925518 9.532154 6.709252 47 H 6.653951 7.842345 3.442662 10.483831 7.719860 48 H 5.885555 6.796037 4.133440 11.228583 6.765419 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436325 1.547783 0.000000 14 C 4.696380 2.529180 1.560432 0.000000 15 C 5.865368 3.896806 2.549785 1.529047 0.000000 16 C 5.366275 2.891891 2.504236 1.499542 2.477738 17 C 7.055580 4.643985 4.773110 3.903976 4.683659 18 C 6.702921 4.263236 4.239925 3.656832 4.326626 19 C 10.730880 8.838372 8.884822 8.882451 9.192007 20 C 7.543670 5.242788 5.251825 4.913123 5.438551 21 C 8.526994 6.306733 6.508830 6.130942 6.726418 22 C 9.481662 7.379029 7.568519 7.321345 7.830214 23 C 9.563734 7.550150 7.588015 7.508993 7.869162 24 C 8.700996 6.691015 6.545997 6.559004 6.807639 25 C 7.655335 5.490811 5.291775 5.200811 5.507442 26 C 3.285405 2.527529 1.516868 2.516051 3.004685 27 C 4.012974 3.634663 2.525448 3.555497 3.569365 28 C 4.594280 4.770252 3.793312 4.696532 4.573522 29 C 4.610234 5.105790 4.333937 5.072113 5.081782 30 C 3.982736 4.384467 3.832074 4.406080 4.702689 31 C 3.267995 3.082675 2.547075 3.133268 3.707955 32 H 3.122398 4.452602 5.121440 6.637236 7.566267 33 H 1.077265 2.825045 3.696288 4.708100 5.894019 34 H 4.693613 2.632542 1.919701 2.485207 3.015905 35 H 4.637689 2.754618 2.157689 1.089726 2.154199 36 H 7.921236 5.584572 5.822983 4.937063 5.689250 37 H 8.699853 6.482709 6.813210 6.306014 7.011209 38 H 10.306174 8.250330 8.534687 8.253751 8.806872 39 H 9.006906 7.137721 6.876242 7.026590 7.142768 40 H 7.115675 4.986991 4.558858 4.567108 4.734466 41 H 4.517782 3.892140 2.721474 3.781399 3.656757 42 H 5.433610 6.152779 5.413272 6.115519 6.038222 43 H 4.441311 5.042811 4.676275 5.094426 5.453783 44 H 2.642313 1.086435 2.182589 2.664605 4.135036 45 H 3.274046 1.087406 2.157157 2.844984 4.211325 46 H 6.178745 4.173372 2.770776 2.157402 1.088295 47 H 6.753104 4.686828 3.498804 2.163998 1.088418 48 H 5.816563 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716247 6.598631 5.684848 0.000000 20 C 3.586409 2.530904 1.466113 4.218810 0.000000 21 C 4.713988 3.015912 2.496426 3.708662 1.398727 22 C 5.964504 4.393015 3.763987 2.446815 2.417087 23 C 6.305804 5.195765 4.257616 1.427237 2.791574 24 C 5.520898 4.937784 3.753299 2.446975 2.417453 25 C 4.140234 3.760640 2.478907 3.709736 1.398107 26 C 3.835227 6.192170 5.724321 10.263400 6.737374 27 C 4.829023 7.189607 6.533422 10.541577 7.367428 28 C 6.072252 8.468134 7.877783 11.884959 8.743563 29 C 6.522444 8.910952 8.509081 12.905201 9.520552 30 C 5.828074 8.133096 7.910508 12.686971 9.048361 31 C 4.498947 6.780108 6.559995 11.430302 7.715593 32 H 7.055002 8.491538 7.722557 10.091713 8.026204 33 H 5.476285 7.188370 7.020935 11.444585 8.013682 34 H 2.477799 4.222203 3.211619 7.092536 3.809388 35 H 2.117408 4.259053 4.326419 9.774868 5.691085 36 H 3.478919 1.076091 2.207046 6.598471 2.933861 37 H 4.824924 2.719827 2.721746 4.570932 2.155494 38 H 6.851604 5.051565 4.634997 2.666802 3.396735 39 H 6.157435 5.875401 4.619373 2.667673 3.397083 40 H 3.755496 4.031176 2.676363 4.581131 2.144025 41 H 4.849689 7.105765 6.273072 9.809509 6.926056 42 H 7.579714 9.970718 9.581142 13.927796 10.589096 43 H 6.472938 8.681438 8.600560 13.558813 9.809220 44 H 3.045692 4.663170 4.600429 9.538685 5.745189 45 H 2.629425 3.927547 3.453230 7.856541 4.313489 46 H 2.745256 4.784257 4.142031 8.473477 5.015608 47 H 2.699369 4.527226 4.395819 9.380078 5.560178 48 H 3.427709 5.714049 5.375588 10.151018 6.475638 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408829 2.782291 2.404398 1.382375 0.000000 26 C 8.015921 9.055275 9.003813 7.891220 6.680167 27 C 8.708995 9.622377 9.375606 8.147224 7.054302 28 C 10.085929 11.003959 10.739467 9.492777 8.420469 29 C 10.820858 11.835741 11.699301 10.512285 9.362618 30 C 10.278497 11.387200 11.411155 10.322163 9.090519 31 C 8.922173 10.050157 10.129319 9.089866 7.830288 32 H 8.945974 9.509504 9.230352 8.339530 7.699699 33 H 8.979013 10.029825 10.218203 9.385222 8.257408 34 H 5.153472 6.031279 5.848695 4.709226 3.525507 35 H 6.801675 8.063664 8.378198 7.512117 6.140202 36 H 2.910883 4.235709 5.266986 5.287555 4.292794 37 H 1.080678 2.126282 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150517 1.080279 2.141602 40 H 3.385980 3.861933 3.384331 2.136880 1.079676 41 H 8.290073 9.091671 8.712558 7.427745 6.432349 42 H 11.895526 12.901782 12.739637 11.533213 10.403159 43 H 10.988170 12.147128 12.256035 11.217115 9.955611 44 H 6.706049 7.876853 8.209106 7.450245 6.202344 45 H 5.305817 6.352965 6.569258 5.800775 4.634816 46 H 6.365130 7.340227 7.213030 6.060468 4.840796 47 H 6.750580 7.895009 8.042840 7.080964 5.780505 48 H 7.781875 8.869211 8.853082 7.736172 6.466601 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385750 1.380329 32 H 5.149613 5.149222 5.730175 6.281009 6.275874 33 H 3.380933 4.288244 4.716016 4.429896 3.545425 34 H 3.182047 3.591199 4.972927 5.854772 5.615181 35 H 2.708617 3.937671 4.875911 4.948123 4.036924 36 H 7.235140 8.258244 9.529981 9.937621 9.111304 37 H 8.324017 9.154108 10.513261 11.133294 10.468584 38 H 10.034927 10.648868 12.031311 12.830930 12.334197 39 H 8.109377 8.183241 9.480707 10.594521 10.544388 40 H 5.853406 6.107294 7.455450 8.452903 8.277063 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896233 4.194362 5.172797 5.233396 4.260443 45 H 3.444035 4.433392 5.669203 6.124977 5.452127 46 H 3.360001 3.612944 4.718057 5.485953 5.324528 47 H 3.996494 4.612448 5.524007 5.913597 5.448414 48 H 2.664218 3.039704 3.796368 4.215546 3.950410 31 32 33 34 35 31 C 0.000000 32 H 5.733472 0.000000 33 H 2.923015 4.152120 0.000000 34 H 4.416674 5.373881 5.236182 0.000000 35 H 2.802294 7.008355 4.401451 3.493624 0.000000 36 H 7.761636 9.337919 8.024386 5.258294 5.199079 37 H 9.094298 9.389733 9.049172 5.699795 6.827047 38 H 10.982686 10.326655 10.833251 7.060571 8.936078 39 H 9.384617 8.349509 9.759096 4.970000 8.039357 40 H 7.073570 7.171759 7.730633 2.701184 5.585700 41 H 3.358152 5.069545 4.986185 3.153182 4.414157 42 H 3.376682 6.966378 5.203473 6.903964 5.945638 43 H 2.129215 6.955952 3.776910 6.532769 4.528226 44 H 2.969388 5.152375 2.546130 3.532445 2.452458 45 H 4.131318 4.677437 3.708980 2.391547 3.254603 46 H 4.352972 7.437629 6.384552 2.558649 3.053945 47 H 4.501068 8.581884 6.690661 3.844835 2.509812 48 H 3.199776 7.601561 5.768438 3.657290 2.478300 36 37 38 39 40 36 H 0.000000 37 H 2.266480 0.000000 38 H 4.687844 2.450182 0.000000 39 H 6.302274 4.943056 4.290438 0.000000 40 H 4.766391 4.285163 4.942096 2.466782 0.000000 41 H 8.179016 8.846196 10.141899 7.359679 5.433476 42 H 10.992791 12.211379 13.901724 11.576810 9.474460 43 H 9.606770 11.093490 13.060348 11.493212 9.188442 44 H 5.523690 6.714039 8.682939 7.989972 5.784046 45 H 4.824729 5.494438 7.201995 6.325265 4.279303 46 H 5.801809 6.805594 8.361162 6.284945 3.967228 47 H 5.430288 6.940062 8.820098 7.494112 5.126292 48 H 6.718563 8.074001 9.858517 7.989578 5.623336 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653856 6.242868 4.712690 0.000000 45 H 4.477377 7.181869 6.118685 1.767529 0.000000 46 H 3.373981 6.437827 6.188006 4.650858 4.329037 47 H 4.722752 6.817267 6.074884 4.768518 4.904862 48 H 3.317557 5.104878 4.705938 4.427622 4.775499 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390043 0.0703935 0.0657190 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4043738314 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3645286847 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.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= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3272. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1366 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3272. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2683 2543. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000021 0.000004349 0.000001448 2 9 0.000002373 0.000003528 0.000001640 3 9 -0.000001741 -0.000001433 -0.000000811 4 8 -0.000000763 -0.000000969 -0.000000488 5 7 0.000003677 -0.000000955 0.000000345 6 7 0.000003545 -0.000002831 -0.000000316 7 7 0.000005841 -0.000002239 0.000000204 8 7 -0.000001285 0.000000911 0.000000037 9 7 -0.000003206 -0.000006353 -0.000002682 10 6 0.000004919 -0.000003651 -0.000000340 11 6 0.000005002 -0.000000729 0.000000694 12 6 0.000002461 0.000000464 0.000000606 13 6 0.000000217 0.000000819 0.000000286 14 6 -0.000000807 0.000002550 0.000000722 15 6 -0.000003029 0.000002759 0.000000398 16 6 -0.000000647 0.000002385 0.000000765 17 6 -0.000000371 0.000002933 0.000000948 18 6 -0.000000954 0.000001169 0.000000108 19 6 -0.000003078 -0.000004888 -0.000002441 20 6 -0.000001489 -0.000000434 -0.000000475 21 6 -0.000000918 -0.000000429 -0.000000184 22 6 -0.000001222 -0.000001980 -0.000000917 23 6 -0.000002411 -0.000003496 -0.000001585 24 6 -0.000002953 -0.000003587 -0.000001577 25 6 -0.000002345 -0.000002115 -0.000001118 26 6 0.000000318 0.000000839 0.000000357 27 6 -0.000000804 -0.000000357 -0.000000243 28 6 -0.000000791 -0.000000147 -0.000000179 29 6 0.000000320 0.000001202 0.000000478 30 6 0.000001344 0.000002498 0.000001094 31 6 0.000001409 0.000002252 0.000001026 32 1 0.000005171 -0.000005158 -0.000000836 33 1 0.000005419 0.000000820 0.000001231 34 1 -0.000001002 -0.000000938 -0.000000486 35 1 -0.000000005 0.000003783 0.000001301 36 1 -0.000000157 0.000003469 0.000001203 37 1 -0.000000205 0.000000841 0.000000248 38 1 -0.000001012 -0.000001828 -0.000000866 39 1 -0.000003720 -0.000004784 -0.000002285 40 1 -0.000002874 -0.000002099 -0.000001230 41 1 -0.000001569 -0.000001510 -0.000000790 42 1 0.000000270 0.000001336 0.000000509 43 1 0.000002178 0.000003640 0.000001622 44 1 0.000003229 0.000001834 0.000001205 45 1 0.000002369 0.000000019 0.000000378 46 1 -0.000003824 0.000001505 -0.000000172 47 1 -0.000003763 0.000004061 0.000000705 48 1 -0.000003095 0.000002944 0.000000464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006353 RMS 0.000002236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000044 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 63 DE= -5.41D-11 DEPred=-8.38D-12 R= 6.46D+00 Trust test= 6.46D+00 RLast= 3.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00218 0.00259 0.00288 0.00347 0.00611 Eigenvalues --- 0.00860 0.01138 0.01373 0.01689 0.01788 Eigenvalues --- 0.01839 0.01884 0.01925 0.02110 0.02122 Eigenvalues --- 0.02183 0.02193 0.02227 0.02236 0.02242 Eigenvalues --- 0.02248 0.02257 0.02269 0.02278 0.02283 Eigenvalues --- 0.02298 0.02311 0.02319 0.02327 0.02538 Eigenvalues --- 0.02649 0.02725 0.02928 0.03865 0.04582 Eigenvalues --- 0.04975 0.05093 0.05374 0.05446 0.05626 Eigenvalues --- 0.05704 0.05894 0.06073 0.06513 0.06839 Eigenvalues --- 0.07464 0.08003 0.08305 0.09629 0.12807 Eigenvalues --- 0.15435 0.15699 0.15819 0.15903 0.15981 Eigenvalues --- 0.15999 0.16001 0.16002 0.16003 0.16008 Eigenvalues --- 0.16045 0.16069 0.16259 0.16833 0.17369 Eigenvalues --- 0.19042 0.19329 0.20716 0.22052 0.22168 Eigenvalues --- 0.22820 0.22937 0.23151 0.23890 0.23935 Eigenvalues --- 0.24436 0.24609 0.24656 0.24989 0.25000 Eigenvalues --- 0.25257 0.25579 0.25786 0.26106 0.26991 Eigenvalues --- 0.29479 0.29877 0.30859 0.31516 0.32406 Eigenvalues --- 0.33400 0.34278 0.34698 0.34949 0.35034 Eigenvalues --- 0.35099 0.35166 0.35320 0.35840 0.35948 Eigenvalues --- 0.35962 0.35990 0.36024 0.36089 0.36169 Eigenvalues --- 0.36384 0.36478 0.36549 0.36851 0.38080 Eigenvalues --- 0.39330 0.40543 0.41515 0.42472 0.42922 Eigenvalues --- 0.43268 0.43904 0.46108 0.46291 0.46711 Eigenvalues --- 0.47204 0.47577 0.47635 0.48111 0.48381 Eigenvalues --- 0.48839 0.49328 0.50171 0.52171 0.52894 Eigenvalues --- 0.53314 0.53758 0.54718 0.55881 0.60229 Eigenvalues --- 0.63748 0.67318 1.28677 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-3.45280928D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.17913495D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004122 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 -0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 -0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 -0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 -0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 -0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 -0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 -0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 -0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 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3.13375 D102 -0.01043 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D103 -0.00195 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D104 3.13706 -0.00000 0.00000 -0.00000 -0.00000 3.13706 D105 0.02911 -0.00000 0.00000 -0.00000 -0.00000 0.02911 D106 -3.13400 -0.00000 0.00000 0.00000 0.00000 -3.13400 D107 -3.11849 -0.00000 0.00000 0.00000 0.00000 -3.11849 D108 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D109 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D110 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D111 0.00276 0.00000 0.00000 -0.00000 -0.00000 0.00276 D112 -3.14010 0.00000 0.00000 -0.00000 -0.00000 -3.14010 D113 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13831 D114 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 D115 0.00455 0.00000 0.00000 0.00000 0.00000 0.00455 D116 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D117 -0.00481 0.00000 0.00000 -0.00000 -0.00000 -0.00481 D118 3.13356 0.00000 0.00000 -0.00000 -0.00000 3.13355 D119 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12212 0.00000 0.00000 -0.00000 -0.00000 3.12212 D122 0.00185 -0.00000 0.00000 -0.00000 -0.00000 0.00185 D123 -0.01631 0.00000 0.00000 -0.00000 -0.00000 -0.01631 D124 -3.13658 -0.00000 0.00000 -0.00000 -0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000249 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.881450D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901836 8.101480 6.704204 2 9 0 -1.704630 11.027359 3.033238 3 9 0 2.317928 9.179443 -0.077768 4 8 0 1.178728 8.316913 4.486453 5 7 0 1.080392 11.284863 4.982751 6 7 0 2.362978 11.070290 5.339878 7 7 0 2.165373 13.019810 4.214704 8 7 0 -0.479052 7.325825 6.511560 9 7 0 3.573587 4.012756 12.031490 10 6 0 2.969496 12.137815 4.858370 11 6 0 0.983828 12.443672 4.310754 12 6 0 0.046619 10.313052 5.239230 13 6 0 0.063798 9.133624 4.237089 14 6 0 -1.256564 8.316971 4.394168 15 6 0 -1.258383 7.086941 3.485870 16 6 0 -1.425892 7.893480 5.822667 17 6 0 -2.170078 7.374664 8.070931 18 6 0 -0.876430 7.028214 7.795200 19 6 0 2.818875 4.523976 11.315285 20 6 0 0.069651 6.386336 8.713029 21 6 0 -0.205987 6.278591 10.080088 22 6 0 0.689044 5.667146 10.935961 23 6 0 1.889060 5.153209 10.434083 24 6 0 2.177855 5.258765 9.070989 25 6 0 1.273026 5.869931 8.223215 26 6 0 0.190197 9.631058 2.809689 27 6 0 1.219917 9.176784 1.992225 28 6 0 1.314262 9.633880 0.690922 29 6 0 0.417205 10.536731 0.151822 30 6 0 -0.612061 11.000280 0.959345 31 6 0 -0.703516 10.541396 2.257948 32 1 0 4.029046 12.287951 4.982892 33 1 0 0.047257 12.817216 3.931544 34 1 0 1.001547 7.861365 5.326695 35 1 0 -2.084780 8.971391 4.123434 36 1 0 -2.727149 7.231300 8.980376 37 1 0 -1.121323 6.686788 10.484317 38 1 0 0.469761 5.590330 11.990847 39 1 0 3.104866 4.860941 8.684479 40 1 0 1.490013 5.946585 7.168350 41 1 0 1.939327 8.473084 2.378999 42 1 0 0.526708 10.868997 -0.869545 43 1 0 -1.338844 11.711814 0.596611 44 1 0 -0.907941 10.830798 5.206118 45 1 0 0.197113 9.919353 6.241629 46 1 0 -0.406005 6.452279 3.720479 47 1 0 -2.172321 6.512831 3.626475 48 1 0 -1.194020 7.384734 2.440863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844591 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649284 4.215697 4.782661 0.000000 5 N 5.381029 3.409290 5.618999 3.010766 0.000000 6 N 6.196249 4.676309 5.738312 3.116387 1.348558 7 N 7.487603 4.510282 5.761685 4.812957 2.185662 8 N 2.551202 5.225142 7.394474 2.798491 4.521405 9 N 9.328919 12.571108 13.225183 9.010477 10.429970 10 C 7.360140 5.139229 5.791543 4.236091 2.076466 11 C 6.299335 3.296331 5.629755 4.135094 1.343035 12 C 3.966181 2.905771 5.891892 2.415143 1.441834 13 C 3.993365 2.857066 4.868387 1.404375 2.493453 14 C 2.844227 3.065794 5.789565 2.437040 3.823111 15 C 3.753386 3.991354 5.465170 2.907492 5.033197 16 C 1.731700 4.204736 7.105281 2.957839 4.299814 17 C 1.712212 6.239965 9.476324 4.995080 5.949123 18 C 2.538591 6.273384 8.764435 4.102709 5.464255 19 C 8.172339 11.460732 12.317710 7.981816 9.425121 20 C 3.975781 7.546336 9.493909 4.777146 6.239563 21 C 4.689042 8.628720 10.861267 6.112360 7.259503 22 C 6.060377 9.844520 11.674404 6.989793 8.194669 23 C 6.749591 10.109043 11.264702 6.774061 8.244280 24 C 6.283786 9.208952 9.954451 5.600758 7.364236 25 C 4.971587 7.899453 8.997278 4.467662 6.313415 26 C 5.202647 2.364317 3.615052 2.348555 2.872233 27 C 6.351998 3.614043 2.343183 2.638607 3.661517 28 C 7.502220 4.067178 1.343407 4.019804 4.604372 29 C 7.738230 3.611850 2.346847 4.929152 4.933295 30 C 6.830046 2.344243 3.602206 4.779945 4.374149 31 C 5.527658 1.356269 4.054578 3.668433 3.340602 32 H 8.278079 6.185894 6.180699 4.913238 3.114602 33 H 6.214738 2.660761 5.870598 4.673422 2.126148 34 H 4.146274 4.754666 5.716503 0.972072 3.441635 35 H 2.843361 2.357975 6.089107 3.348225 4.013589 36 H 2.443089 7.129099 10.549788 6.052254 6.849070 37 H 4.411443 8.642880 11.384174 6.627361 7.500472 38 H 6.754416 10.701776 12.725916 8.015786 9.050635 39 H 7.106550 9.648444 9.800291 5.768637 7.685575 40 H 4.913994 7.288288 7.977658 3.592759 5.782892 41 H 6.502488 4.497862 2.584180 2.245943 3.927263 42 H 8.762177 4.498407 2.586498 5.968666 5.893121 43 H 7.264995 2.557231 4.498852 5.744074 5.027247 44 H 3.697169 2.322662 6.407235 3.345404 2.051715 45 H 3.622447 3.890768 6.706721 2.571387 2.056593 46 H 4.225122 4.805214 5.411461 2.564167 5.211197 47 H 3.539550 4.577295 6.402700 3.901769 5.932278 48 H 4.648273 3.725633 4.679557 3.268537 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844687 6.685057 0.000000 9 N 9.800613 12.008839 7.607229 0.000000 10 C 1.318834 1.356036 6.146606 10.855190 0.000000 11 C 2.201665 1.318032 5.759854 11.721645 2.082381 12 C 2.439070 3.586825 3.289176 9.913023 3.466702 13 C 3.202038 4.418095 2.955680 9.964667 4.225427 14 C 4.645021 5.818810 2.463786 10.009261 5.716110 15 C 5.693740 6.888559 3.133564 10.287184 6.728302 16 C 4.967972 6.462351 1.301272 8.865905 6.185764 17 C 6.454835 8.095325 2.300780 7.744556 7.708656 18 C 5.732429 7.613917 1.376304 6.844106 7.037339 19 C 8.875108 11.091641 6.465482 1.159261 9.984237 20 C 6.211033 8.284320 2.455643 5.378069 7.506465 21 C 7.213152 9.245005 3.729029 4.819456 8.466436 22 C 7.956894 10.070576 4.867339 3.501111 9.165540 23 C 7.822236 10.031971 5.070937 2.586498 9.002258 24 C 6.908638 9.155188 4.228779 3.502166 8.105195 25 C 6.045276 8.245315 2.849416 4.821269 7.313451 26 C 3.632386 4.166417 4.412012 11.316106 4.266782 27 C 4.012323 4.538959 5.170777 11.532293 4.476999 28 C 4.977538 4.960439 6.513288 12.857296 5.135866 29 C 5.566565 5.072355 7.180492 13.915872 5.588314 30 C 5.295737 4.731808 6.659309 13.745454 5.415158 31 C 4.379659 4.266375 5.336993 12.507552 4.775119 32 H 2.094259 2.144530 6.876225 10.879753 1.077355 33 H 3.224549 2.146541 6.090062 12.472475 3.140075 34 H 3.485810 5.403755 1.970503 8.147481 4.730769 35 H 5.066327 5.870420 3.315025 10.915242 6.009333 36 H 7.341694 8.952947 3.340348 7.705037 8.574182 37 H 7.603992 9.498294 4.074761 5.620175 8.837408 38 H 8.823243 10.887638 5.825356 3.481972 9.999523 39 H 7.091740 9.350330 4.862273 3.484480 8.222551 40 H 5.509785 7.694845 2.492166 5.633037 6.771721 41 H 3.961283 4.908526 4.923700 10.758062 4.542993 42 H 6.478375 5.758542 8.249020 14.924081 6.355008 43 H 6.050919 5.203940 7.413687 14.634340 6.075019 44 H 3.282401 3.901273 3.764699 10.637456 4.106548 45 H 2.613194 4.194676 2.693779 8.933697 3.810655 46 H 5.622788 7.070269 2.925500 9.532120 6.709256 47 H 6.653955 7.842345 3.442649 10.483801 7.719864 48 H 5.885563 6.796037 4.133428 11.228555 6.765426 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436321 1.547783 0.000000 14 C 4.696379 2.529180 1.560433 0.000000 15 C 5.865366 3.896806 2.549785 1.529047 0.000000 16 C 5.366272 2.891887 2.504234 1.499542 2.477738 17 C 7.055558 4.643963 4.773100 3.903977 4.683669 18 C 6.702917 4.263233 4.239921 3.656831 4.326622 19 C 10.730910 8.838396 8.884827 8.882447 9.191983 20 C 7.543677 5.242796 5.251825 4.913121 5.438539 21 C 8.526963 6.306710 6.508812 6.130937 6.726416 22 C 9.481644 7.379017 7.568506 7.321340 7.830207 23 C 9.563758 7.550170 7.588019 7.508989 7.869141 24 C 8.701059 6.691066 6.546019 6.559002 6.807607 25 C 7.655394 5.490862 5.291798 5.200811 5.507411 26 C 3.285399 2.527529 1.516868 2.516052 3.004686 27 C 4.012963 3.634663 2.525448 3.555498 3.569368 28 C 4.594269 4.770252 3.793312 4.696534 4.573525 29 C 4.610228 5.105790 4.333937 5.072114 5.081784 30 C 3.982736 4.384468 3.832074 4.406080 4.702689 31 C 3.267996 3.082676 2.547075 3.133267 3.707955 32 H 3.122399 4.452602 5.121445 6.637239 7.566273 33 H 1.077265 2.825045 3.696279 4.708096 5.894012 34 H 4.693611 2.632547 1.919702 2.485205 3.015900 35 H 4.637691 2.754617 2.157689 1.089726 2.154199 36 H 7.921209 5.584546 5.822971 4.937064 5.689263 37 H 8.699785 6.482655 6.813177 6.306005 7.011217 38 H 10.306134 8.250302 8.534665 8.253745 8.806870 39 H 9.007002 7.137796 6.876277 7.026591 7.142727 40 H 7.115772 4.987075 4.558903 4.567110 4.734421 41 H 4.517768 3.892139 2.721474 3.781401 3.656761 42 H 5.433604 6.152780 5.413272 6.115519 6.038223 43 H 4.441315 5.042812 4.676275 5.094425 5.453782 44 H 2.642315 1.086435 2.182589 2.664606 4.135037 45 H 3.274048 1.087406 2.157157 2.844981 4.211322 46 H 6.178741 4.173372 2.770778 2.157402 1.088295 47 H 6.753102 4.686828 3.498805 2.163998 1.088418 48 H 5.816560 4.236165 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598629 5.684846 0.000000 20 C 3.586408 2.530903 1.466113 4.218809 0.000000 21 C 4.713986 3.015915 2.496426 3.708662 1.398727 22 C 5.964502 4.393017 3.763986 2.446815 2.417087 23 C 6.305803 5.195763 4.257615 1.427237 2.791573 24 C 5.520897 4.937780 3.753298 2.446975 2.417452 25 C 4.140234 3.760636 2.478907 3.709735 1.398107 26 C 3.835226 6.192163 5.724317 10.263401 6.737372 27 C 4.829023 7.189601 6.533417 10.541571 7.367423 28 C 6.072252 8.468129 7.877778 11.884951 8.743558 29 C 6.522443 8.910947 8.509078 12.905198 9.520548 30 C 5.828072 8.133090 7.910506 12.686974 9.048360 31 C 4.498945 6.780101 6.559993 11.430307 7.715594 32 H 7.054994 8.491496 7.722538 10.091730 8.026194 33 H 5.476284 7.188356 7.020938 11.444619 8.013696 34 H 2.477797 4.222193 3.211612 7.092535 3.809383 35 H 2.117408 4.259054 4.326420 9.774868 5.691086 36 H 3.478919 1.076091 2.207045 6.598468 2.933859 37 H 4.824919 2.719834 2.721745 4.570932 2.155494 38 H 6.851601 5.051569 4.634997 2.666802 3.396735 39 H 6.157436 5.875396 4.619373 2.667672 3.397083 40 H 3.755497 4.031170 2.676361 4.581131 2.144024 41 H 4.849689 7.105760 6.273066 9.809498 6.926048 42 H 7.579713 9.970713 9.581138 13.927792 10.589092 43 H 6.472937 8.681432 8.600558 13.558820 9.809221 44 H 3.045692 4.663154 4.600433 9.538714 5.745203 45 H 2.629417 3.927515 3.453224 7.856571 4.313499 46 H 2.745255 4.784264 4.142022 8.473445 5.015591 47 H 2.699372 4.527245 4.395818 9.380051 5.560168 48 H 3.427709 5.714058 5.375583 10.150992 6.475626 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015903 9.055261 9.003814 7.891237 6.680185 27 C 8.708975 9.622359 9.375600 8.147233 7.054313 28 C 10.085909 11.003940 10.739460 9.492784 8.420478 29 C 10.820841 11.835726 11.699298 10.512295 9.362630 30 C 10.278482 11.387188 11.411157 10.322179 9.090536 31 C 8.922159 10.050147 10.129324 9.089885 7.830308 32 H 8.945911 9.509453 9.230362 8.339598 7.699761 33 H 8.978994 10.029817 10.218232 9.385282 8.257464 34 H 5.153451 6.031262 5.848693 4.709243 3.525527 35 H 6.801673 8.063662 8.378198 7.512120 6.140205 36 H 2.910890 4.235713 5.266983 5.287549 4.292787 37 H 1.080678 2.126283 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861934 3.384332 2.136881 1.079676 41 H 8.290051 9.091649 8.712547 7.427750 6.432357 42 H 11.895509 12.901766 12.739633 11.533222 10.403170 43 H 10.988157 12.147118 12.256040 11.217134 9.955629 44 H 6.706035 7.876849 8.209132 7.450296 6.202394 45 H 5.305790 6.352953 6.569284 5.800836 4.634878 46 H 6.365124 7.340214 7.213001 6.060426 4.840754 47 H 6.750589 7.895009 8.042817 7.080921 5.780463 48 H 7.781872 8.869201 8.853060 7.736140 6.466572 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385749 1.380329 32 H 5.149627 5.149238 5.730197 6.281036 6.275899 33 H 3.380915 4.288220 4.715990 4.429872 3.545409 34 H 3.182047 3.591198 4.972926 5.854771 5.615181 35 H 2.708617 3.937672 4.875912 4.948123 4.036924 36 H 7.235132 8.258238 9.529976 9.937616 9.111298 37 H 8.323985 9.154076 10.513231 11.133265 10.468555 38 H 10.034905 10.648842 12.031284 12.830907 12.334177 39 H 8.109407 8.183263 9.480726 10.594543 10.544416 40 H 5.853442 6.107323 7.455475 8.452929 8.277094 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896231 4.194359 5.172794 5.233392 4.260440 45 H 3.444035 4.433393 5.669204 6.124978 5.452127 46 H 3.360005 3.612950 4.718063 5.485958 5.324531 47 H 3.996495 4.612450 5.524009 5.913597 5.448412 48 H 2.664218 3.039706 3.796370 4.215547 3.950410 31 32 33 34 35 31 C 0.000000 32 H 5.733491 0.000000 33 H 2.923002 4.152120 0.000000 34 H 4.416674 5.373883 5.236178 0.000000 35 H 2.802293 7.008360 4.401451 3.493623 0.000000 36 H 7.761628 9.337868 8.024369 5.258283 5.199080 37 H 9.094268 9.389622 9.049119 5.699761 6.827041 38 H 10.982667 10.326571 10.833224 7.060547 8.936075 39 H 9.384649 8.349631 9.759184 4.970031 8.039362 40 H 7.073606 7.171878 7.730719 2.701235 5.585705 41 H 3.358152 5.069556 4.986161 3.153180 4.414159 42 H 3.376682 6.966407 5.203449 6.903963 5.945639 43 H 2.129215 6.955979 3.776899 6.532769 4.528225 44 H 2.969386 5.152374 2.546134 3.532451 2.452458 45 H 4.131318 4.677434 3.708983 2.391554 3.254599 46 H 4.352974 7.437636 6.384545 2.558643 3.053945 47 H 4.501066 8.581890 6.690655 3.844831 2.509811 48 H 3.199776 7.601570 5.768427 3.657283 2.478302 36 37 38 39 40 36 H 0.000000 37 H 2.266497 0.000000 38 H 4.687852 2.450184 0.000000 39 H 6.302266 4.943056 4.290438 0.000000 40 H 4.766381 4.285162 4.942096 2.466784 0.000000 41 H 8.179010 8.846163 10.141870 7.359697 5.433503 42 H 10.992787 12.211350 13.901700 11.576831 9.474484 43 H 9.606764 11.093463 13.060330 11.493242 9.188473 44 H 5.523670 6.713995 8.682921 7.990044 5.784122 45 H 4.824694 5.494374 7.201964 6.325352 4.279402 46 H 5.801819 6.805599 8.361155 6.284891 3.967167 47 H 5.430312 6.940090 8.820109 7.494053 5.126226 48 H 6.718576 8.074006 9.858512 7.989537 5.623294 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653853 6.242865 4.712687 0.000000 45 H 4.477378 7.181870 6.118685 1.767529 0.000000 46 H 3.373988 6.437831 6.188008 4.650859 4.329036 47 H 4.722757 6.817268 6.074881 4.768519 4.904859 48 H 3.317559 5.104879 4.705938 4.427622 4.775497 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390043 0.0703934 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4044973543 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3646522052 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000009 0.000016 -0.000020 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3432. Iteration 1 A*A^-1 deviation from orthogonality is 3.75D-15 for 1365 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3432. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1340 257. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000001 0.000004289 0.000001614 2 9 0.000002403 0.000003566 0.000001636 3 9 -0.000001825 -0.000001410 -0.000000749 4 8 -0.000000671 -0.000000952 -0.000000497 5 7 0.000003691 -0.000001056 0.000000359 6 7 0.000003855 -0.000002907 -0.000000279 7 7 0.000005859 -0.000002521 0.000000411 8 7 -0.000000992 0.000000801 0.000000243 9 7 -0.000003241 -0.000006309 -0.000002699 10 6 0.000004685 -0.000003481 -0.000000497 11 6 0.000005210 -0.000000340 0.000000528 12 6 0.000002376 0.000000400 0.000000572 13 6 0.000000283 0.000000480 0.000000391 14 6 -0.000000754 0.000002544 0.000000633 15 6 -0.000003012 0.000002831 0.000000431 16 6 -0.000000849 0.000002459 0.000000681 17 6 -0.000000372 0.000002866 0.000000843 18 6 -0.000001121 0.000001187 0.000000347 19 6 -0.000002860 -0.000005044 -0.000002261 20 6 -0.000001455 -0.000000486 -0.000000313 21 6 -0.000001009 -0.000000356 -0.000000486 22 6 -0.000001621 -0.000001839 -0.000000936 23 6 -0.000002242 -0.000003583 -0.000001528 24 6 -0.000002855 -0.000003522 -0.000001814 25 6 -0.000002601 -0.000001964 -0.000001141 26 6 0.000000314 0.000000873 0.000000459 27 6 -0.000000521 -0.000000500 -0.000000425 28 6 -0.000000715 -0.000000187 -0.000000253 29 6 0.000000302 0.000001231 0.000000503 30 6 0.000001418 0.000002506 0.000000987 31 6 0.000001027 0.000002557 0.000000931 32 1 0.000005100 -0.000005198 -0.000000851 33 1 0.000005311 0.000000809 0.000001247 34 1 -0.000001080 -0.000000929 -0.000000464 35 1 -0.000000063 0.000003856 0.000001267 36 1 -0.000000087 0.000003514 0.000001067 37 1 -0.000000125 0.000000722 0.000000232 38 1 -0.000001032 -0.000001888 -0.000000756 39 1 -0.000003620 -0.000004769 -0.000002292 40 1 -0.000002814 -0.000002066 -0.000001215 41 1 -0.000001600 -0.000001512 -0.000000784 42 1 0.000000263 0.000001331 0.000000527 43 1 0.000002212 0.000003611 0.000001656 44 1 0.000003063 0.000001887 0.000001173 45 1 0.000002418 -0.000000046 0.000000506 46 1 -0.000003769 0.000001499 -0.000000141 47 1 -0.000003781 0.000004063 0.000000728 48 1 -0.000003102 0.000002980 0.000000408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006309 RMS 0.000002236 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 0.000000076 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 64 DE= 5.59D-11 DEPred=-1.88D-11 R=-2.97D+00 Trust test=-2.97D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00165 0.00246 0.00310 0.00358 0.00618 Eigenvalues --- 0.00863 0.01139 0.01378 0.01690 0.01793 Eigenvalues --- 0.01841 0.01893 0.01925 0.02109 0.02122 Eigenvalues --- 0.02183 0.02193 0.02227 0.02239 0.02243 Eigenvalues --- 0.02249 0.02257 0.02269 0.02279 0.02283 Eigenvalues --- 0.02298 0.02312 0.02319 0.02325 0.02541 Eigenvalues --- 0.02667 0.02726 0.02925 0.03875 0.04597 Eigenvalues --- 0.04976 0.05142 0.05373 0.05458 0.05626 Eigenvalues --- 0.05705 0.05884 0.06126 0.06515 0.06904 Eigenvalues --- 0.07468 0.08155 0.08386 0.09625 0.12814 Eigenvalues --- 0.15458 0.15722 0.15820 0.15906 0.15980 Eigenvalues --- 0.15999 0.16001 0.16003 0.16003 0.16008 Eigenvalues --- 0.16049 0.16078 0.16250 0.16867 0.17374 Eigenvalues --- 0.19045 0.19343 0.20625 0.22053 0.22194 Eigenvalues --- 0.22835 0.22955 0.23133 0.23888 0.23934 Eigenvalues --- 0.24397 0.24602 0.24655 0.24985 0.25001 Eigenvalues --- 0.25274 0.25572 0.25810 0.26145 0.26987 Eigenvalues --- 0.29511 0.29869 0.30872 0.31719 0.32454 Eigenvalues --- 0.33408 0.34251 0.34768 0.34954 0.35031 Eigenvalues --- 0.35101 0.35184 0.35323 0.35840 0.35946 Eigenvalues --- 0.35956 0.35989 0.36027 0.36094 0.36165 Eigenvalues --- 0.36390 0.36481 0.36580 0.36820 0.38093 Eigenvalues --- 0.39325 0.40606 0.41518 0.42465 0.42928 Eigenvalues --- 0.43265 0.44051 0.46117 0.46225 0.46751 Eigenvalues --- 0.47220 0.47575 0.47662 0.48135 0.48392 Eigenvalues --- 0.48836 0.49336 0.50192 0.52111 0.52882 Eigenvalues --- 0.53323 0.53765 0.54726 0.55912 0.60226 Eigenvalues --- 0.63704 0.67303 1.28702 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-9.73305206D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39058 0.60942 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002552 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 -0.00000 -0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 0.00000 -0.00000 0.00000 -0.00000 2.56298 R4 2.53867 -0.00000 0.00000 -0.00000 0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65388 R6 1.83695 0.00000 -0.00000 0.00000 -0.00000 1.83695 R7 2.54841 0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 0.00000 -0.00000 0.00000 0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 0.00000 2.49224 R11 2.56254 -0.00000 -0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 -0.00000 0.00000 -0.00000 0.00000 2.49072 R13 2.45905 0.00000 -0.00000 0.00000 -0.00000 2.45905 R14 2.60084 0.00000 0.00000 -0.00000 0.00000 2.60084 R15 2.19069 0.00000 -0.00000 0.00000 0.00000 2.19069 R16 2.03591 -0.00000 -0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 0.00000 -0.00000 0.00000 0.00000 2.03574 R18 2.92489 -0.00000 0.00000 -0.00000 0.00000 2.92489 R19 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 -0.00000 -0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 -0.00000 0.00000 -0.00000 0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 0.00000 0.00000 -0.00000 0.00000 2.05681 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 0.00000 2.58387 R30 2.03352 -0.00000 -0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 0.00000 2.77055 R32 2.69709 0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 0.00000 2.64321 R34 2.64204 -0.00000 -0.00000 0.00000 -0.00000 2.64204 R35 2.60992 -0.00000 -0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 -0.00000 -0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 0.00000 0.00000 -0.00000 0.00000 2.64295 R38 2.04123 0.00000 0.00000 -0.00000 0.00000 2.04123 R39 2.64060 0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 0.00000 0.00000 -0.00000 0.00000 2.61231 R41 2.04143 0.00000 0.00000 -0.00000 0.00000 2.04143 R42 2.04029 0.00000 -0.00000 0.00000 -0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 -0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 -0.00000 -0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 -0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 -0.00000 0.00000 -0.00000 0.00000 2.62281 R49 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 -0.00000 -0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85596 -0.00000 -0.00000 -0.00000 -0.00000 1.85595 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12652 0.00000 -0.00000 0.00000 0.00000 2.12652 A5 2.23828 0.00000 0.00000 -0.00000 -0.00000 2.23828 A6 1.78433 -0.00000 -0.00000 -0.00000 -0.00000 1.78433 A7 1.78512 0.00000 0.00000 0.00000 0.00000 1.78512 A8 1.95843 -0.00000 0.00000 -0.00000 0.00000 1.95843 A9 2.01205 0.00000 0.00000 0.00000 0.00000 2.01205 A10 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A11 2.15007 -0.00000 -0.00000 0.00000 0.00000 2.15007 A12 1.92748 -0.00000 -0.00000 -0.00000 -0.00000 1.92748 A13 2.13866 -0.00000 0.00000 0.00000 0.00000 2.13866 A14 2.21698 0.00000 -0.00000 0.00000 -0.00000 2.21698 A15 1.97194 -0.00000 -0.00000 -0.00000 -0.00000 1.97194 A16 1.87898 0.00000 -0.00000 0.00000 -0.00000 1.87898 A17 1.88470 0.00000 0.00000 -0.00000 0.00000 1.88470 A18 1.93174 0.00000 0.00000 0.00000 0.00000 1.93174 A19 1.89592 0.00000 -0.00000 -0.00000 -0.00000 1.89592 A20 1.89888 -0.00000 0.00000 0.00000 0.00000 1.89888 A21 1.91452 -0.00000 0.00000 0.00000 0.00000 1.91452 A22 1.92787 -0.00000 -0.00000 0.00000 -0.00000 1.92787 A23 1.86674 0.00000 0.00000 -0.00000 0.00000 1.86674 A24 1.90099 0.00000 0.00000 -0.00000 0.00000 1.90099 A25 1.93940 -0.00000 -0.00000 0.00000 -0.00000 1.93940 A26 1.91438 -0.00000 -0.00000 0.00000 -0.00000 1.91438 A27 1.94144 -0.00000 -0.00000 -0.00000 -0.00000 1.94144 A28 1.91691 0.00000 0.00000 -0.00000 0.00000 1.91691 A29 1.87947 0.00000 0.00000 0.00000 0.00000 1.87947 A30 1.91619 -0.00000 -0.00000 -0.00000 -0.00000 1.91619 A31 1.91199 0.00000 -0.00000 0.00000 -0.00000 1.91199 A32 1.89700 -0.00000 -0.00000 0.00000 -0.00000 1.89700 A33 1.91786 -0.00000 -0.00000 -0.00000 -0.00000 1.91786 A34 1.92685 -0.00000 0.00000 -0.00000 0.00000 1.92685 A35 1.92851 -0.00000 -0.00000 0.00000 0.00000 1.92851 A36 1.89886 0.00000 0.00000 0.00000 0.00000 1.89886 A37 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A38 1.89439 0.00000 -0.00000 0.00000 -0.00000 1.89439 A39 1.98566 -0.00000 -0.00000 0.00000 -0.00000 1.98566 A40 2.14989 -0.00000 -0.00000 0.00000 -0.00000 2.14988 A41 2.14761 0.00000 0.00000 -0.00000 0.00000 2.14761 A42 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A43 2.10589 -0.00000 -0.00000 -0.00000 -0.00000 2.10588 A44 2.24779 -0.00000 0.00000 0.00000 0.00000 2.24780 A45 1.98937 0.00000 -0.00000 -0.00000 -0.00000 1.98937 A46 2.08545 -0.00000 0.00000 -0.00000 0.00000 2.08545 A47 2.20833 0.00000 0.00000 0.00000 0.00000 2.20833 A48 2.11579 -0.00000 -0.00000 0.00000 0.00000 2.11579 A49 2.09186 -0.00000 0.00000 -0.00000 0.00000 2.09186 A50 2.07553 0.00000 -0.00000 -0.00000 -0.00000 2.07553 A51 2.10838 0.00000 0.00000 -0.00000 0.00000 2.10838 A52 2.09833 0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07639 -0.00000 -0.00000 -0.00000 -0.00000 2.07639 A54 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A55 2.10031 0.00000 -0.00000 -0.00000 -0.00000 2.10031 A56 2.09266 -0.00000 -0.00000 0.00000 -0.00000 2.09266 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09549 0.00000 0.00000 -0.00000 0.00000 2.09549 A59 2.09396 -0.00000 -0.00000 0.00000 -0.00000 2.09396 A60 2.09020 -0.00000 0.00000 0.00000 0.00000 2.09020 A61 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A62 2.10026 0.00000 -0.00000 -0.00000 -0.00000 2.10026 A63 2.10810 0.00000 0.00000 0.00000 0.00000 2.10810 A64 2.08179 0.00000 0.00000 0.00000 0.00000 2.08179 A65 2.09327 -0.00000 -0.00000 -0.00000 -0.00000 2.09327 A66 2.10319 -0.00000 -0.00000 -0.00000 -0.00000 2.10319 A67 2.13501 0.00000 -0.00000 0.00000 0.00000 2.13501 A68 2.04497 -0.00000 0.00000 -0.00000 0.00000 2.04497 A69 2.08945 -0.00000 -0.00000 -0.00000 -0.00000 2.08945 A70 2.09013 -0.00000 0.00000 -0.00000 0.00000 2.09013 A71 2.10361 0.00000 -0.00000 0.00000 0.00000 2.10361 A72 2.06888 -0.00000 -0.00000 -0.00000 -0.00000 2.06888 A73 2.07449 -0.00000 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-0.00000 0.00455 D116 3.14117 -0.00000 -0.00000 0.00000 0.00000 3.14117 D117 -0.00481 -0.00000 0.00000 -0.00000 0.00000 -0.00481 D118 3.13355 -0.00000 0.00000 0.00000 0.00000 3.13356 D119 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D120 -0.00300 -0.00000 -0.00000 0.00000 -0.00000 -0.00300 D121 3.12212 -0.00000 0.00000 0.00000 0.00000 3.12212 D122 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D123 -0.01631 -0.00000 0.00000 0.00000 0.00000 -0.01631 D124 -3.13658 0.00000 0.00000 -0.00000 0.00000 -3.13658 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 0.000026 0.000004 NO Predicted change in Energy=-3.221261D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901845 8.101465 6.704200 2 9 0 -1.704621 11.027370 3.033248 3 9 0 2.317912 9.179432 -0.077777 4 8 0 1.178725 8.316903 4.486447 5 7 0 1.080405 11.284855 4.982748 6 7 0 2.362994 11.070273 5.339861 7 7 0 2.165388 13.019801 4.214700 8 7 0 -0.479054 7.325831 6.511563 9 7 0 3.573593 4.012782 12.031500 10 6 0 2.969513 12.137798 4.858352 11 6 0 0.983841 12.443668 4.310758 12 6 0 0.046630 10.313047 5.239232 13 6 0 0.063798 9.133621 4.237088 14 6 0 -1.256567 8.316976 4.394171 15 6 0 -1.258396 7.086947 3.485869 16 6 0 -1.425894 7.893481 5.822669 17 6 0 -2.170087 7.374648 8.070926 18 6 0 -0.876434 7.028210 7.795200 19 6 0 2.818879 4.523996 11.315293 20 6 0 0.069648 6.386336 8.713030 21 6 0 -0.206010 6.278554 10.080083 22 6 0 0.689024 5.667116 10.935958 23 6 0 1.889062 5.153222 10.434090 24 6 0 2.177877 5.258814 9.071002 25 6 0 1.273045 5.869973 8.223226 26 6 0 0.190195 9.631057 2.809689 27 6 0 1.219909 9.176778 1.992220 28 6 0 1.314252 9.633875 0.690917 29 6 0 0.417200 10.536734 0.151823 30 6 0 -0.612060 11.000288 0.959350 31 6 0 -0.703513 10.541402 2.257952 32 1 0 4.029065 12.287927 4.982865 33 1 0 0.047268 12.817219 3.931560 34 1 0 1.001544 7.861358 5.326691 35 1 0 -2.084781 8.971401 4.123441 36 1 0 -2.727161 7.231277 8.980368 37 1 0 -1.121364 6.686716 10.484306 38 1 0 0.469724 5.590271 11.990839 39 1 0 3.104904 4.861024 8.684499 40 1 0 1.490048 5.946656 7.168366 41 1 0 1.939315 8.473072 2.378990 42 1 0 0.526702 10.869001 -0.869544 43 1 0 -1.338839 11.711828 0.596621 44 1 0 -0.907928 10.830798 5.206126 45 1 0 0.197128 9.919346 6.241629 46 1 0 -0.406020 6.452282 3.720473 47 1 0 -2.172336 6.512841 3.626477 48 1 0 -1.194038 7.384744 2.440862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844601 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649289 4.215698 4.782661 0.000000 5 N 5.381049 3.409285 5.618998 3.010768 0.000000 6 N 6.196271 4.676302 5.738303 3.116386 1.348558 7 N 7.487622 4.510275 5.761689 4.812961 2.185662 8 N 2.551202 5.225140 7.394475 2.798491 4.521401 9 N 9.328920 12.571100 13.225189 9.010476 10.429954 10 C 7.360162 5.139220 5.791536 4.236092 2.076466 11 C 6.299353 3.296325 5.629763 4.135099 1.343035 12 C 3.966199 2.905771 5.891892 2.415144 1.441834 13 C 3.993373 2.857066 4.868387 1.404375 2.493452 14 C 2.844226 3.065795 5.789564 2.437040 3.823110 15 C 3.753375 3.991355 5.465167 2.907491 5.033197 16 C 1.731700 4.204738 7.105281 2.957840 4.299817 17 C 1.712212 6.239971 9.476326 4.995085 5.949140 18 C 2.538591 6.273385 8.764438 4.102713 5.464260 19 C 8.172340 11.460725 12.317715 7.981816 9.425107 20 C 3.975781 7.546335 9.493913 4.777149 6.239562 21 C 4.689041 8.628730 10.861280 6.112374 7.259527 22 C 6.060376 9.844526 11.674416 6.989804 8.194686 23 C 6.749592 10.109038 11.264707 6.774062 8.244270 24 C 6.283787 9.208936 9.954447 5.600746 7.364200 25 C 4.971589 7.899438 8.997273 4.467648 6.313379 26 C 5.202652 2.364317 3.615052 2.348555 2.872231 27 C 6.352000 3.614044 2.343183 2.638607 3.661517 28 C 7.502222 4.067178 1.343407 4.019805 4.604371 29 C 7.738233 3.611850 2.346847 4.929152 4.933292 30 C 6.830051 2.344243 3.602206 4.779945 4.374145 31 C 5.527665 1.356269 4.054578 3.668434 3.340598 32 H 8.278102 6.185885 6.180686 4.913238 3.114602 33 H 6.214752 2.660760 5.870614 4.673430 2.126149 34 H 4.146278 4.754665 5.716504 0.972072 3.441635 35 H 2.843361 2.357976 6.089106 3.348225 4.013587 36 H 2.443088 7.129106 10.549790 6.052261 6.849090 37 H 4.411442 8.642901 11.384193 6.627385 7.500521 38 H 6.754415 10.701788 12.725933 8.015803 9.050666 39 H 7.106551 9.648420 9.800280 5.768614 7.685517 40 H 4.913997 7.288263 7.977644 3.592727 5.782829 41 H 6.502489 4.497863 2.584180 2.245943 3.927265 42 H 8.762180 4.498407 2.586498 5.968666 5.893118 43 H 7.265001 2.557231 4.498852 5.744075 5.027242 44 H 3.697187 2.322663 6.407237 3.345404 2.051715 45 H 3.622471 3.890769 6.706720 2.571386 2.056594 46 H 4.225113 4.805214 5.411456 2.564165 5.211196 47 H 3.539532 4.577297 6.402697 3.901768 5.932277 48 H 4.648263 3.725633 4.679556 3.268538 5.181230 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844685 6.685054 0.000000 9 N 9.800601 12.008822 7.607230 0.000000 10 C 1.318834 1.356036 6.146604 10.855176 0.000000 11 C 2.201665 1.318032 5.759849 11.721626 2.082381 12 C 2.439070 3.586825 3.289169 9.913008 3.466703 13 C 3.202035 4.418096 2.955678 9.964663 4.225426 14 C 4.645019 5.818809 2.463787 10.009263 5.716108 15 C 5.693737 6.888558 3.133571 10.287197 6.728299 16 C 4.967976 6.462354 1.301272 8.865906 6.185768 17 C 6.454858 8.095343 2.300780 7.744557 7.708678 18 C 5.732439 7.613922 1.376304 6.844106 7.037348 19 C 8.875098 11.091626 6.465482 1.159261 9.984225 20 C 6.211037 8.284320 2.455643 5.378069 7.506469 21 C 7.213187 9.245034 3.729031 4.819456 8.466472 22 C 7.956921 10.070597 4.867341 3.501111 9.165568 23 C 7.822230 10.031960 5.070938 2.586498 9.002251 24 C 6.908599 9.155148 4.228778 3.502167 8.105154 25 C 6.045238 8.245277 2.849414 4.821269 7.313413 26 C 3.632378 4.166416 4.412011 11.316104 4.266776 27 C 4.012314 4.538961 5.170777 11.532295 4.476993 28 C 4.977527 4.960440 6.513289 12.857299 5.135857 29 C 5.566554 5.072352 7.180492 13.915873 5.588303 30 C 5.295726 4.731802 6.659309 13.745452 5.415146 31 C 4.379650 4.266370 5.336992 12.507548 4.775110 32 H 2.094258 2.144530 6.876224 10.879741 1.077355 33 H 3.224549 2.146541 6.090056 12.472454 3.140075 34 H 3.485808 5.403756 1.970503 8.147481 4.730769 35 H 5.066325 5.870417 3.315025 10.915242 6.009330 36 H 7.341721 8.952968 3.340348 7.705039 8.574209 37 H 7.604054 9.498350 4.074765 5.620174 8.837472 38 H 8.823287 10.887677 5.825359 3.481972 9.999571 39 H 7.091672 9.350264 4.862271 3.484480 8.222480 40 H 5.509712 7.694778 2.492163 5.633037 6.771649 41 H 3.961277 4.908532 4.923701 10.758067 4.542990 42 H 6.478363 5.758539 8.249021 14.924082 6.354996 43 H 6.050908 5.203931 7.413686 14.634335 6.075006 44 H 3.282402 3.901272 3.764690 10.637439 4.106548 45 H 2.613197 4.194676 2.693772 8.933679 3.810656 46 H 5.622784 7.070269 2.925510 9.532138 6.709253 47 H 6.653953 7.842345 3.442656 10.483817 7.719861 48 H 5.885559 6.796036 4.133435 11.228570 6.765422 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436323 1.547783 0.000000 14 C 4.696379 2.529180 1.560433 0.000000 15 C 5.865367 3.896806 2.549785 1.529047 0.000000 16 C 5.366274 2.891890 2.504236 1.499542 2.477738 17 C 7.055572 4.643977 4.773106 3.903976 4.683663 18 C 6.702920 4.263235 4.239923 3.656832 4.326624 19 C 10.730894 8.838382 8.884824 8.882449 9.191995 20 C 7.543674 5.242792 5.251825 4.913122 5.438545 21 C 8.526986 6.306727 6.508824 6.130941 6.726416 22 C 9.481658 7.379027 7.568515 7.321343 7.830210 23 C 9.563745 7.550159 7.588016 7.508991 7.869152 24 C 8.701021 6.691035 6.546005 6.559002 6.807625 25 C 7.655358 5.490831 5.291783 5.200810 5.507429 26 C 3.285402 2.527529 1.516868 2.516051 3.004685 27 C 4.012969 3.634663 2.525448 3.555497 3.569366 28 C 4.594275 4.770252 3.793312 4.696533 4.573523 29 C 4.610231 5.105790 4.333937 5.072113 5.081782 30 C 3.982735 4.384468 3.832075 4.406080 4.702689 31 C 3.267995 3.082675 2.547075 3.133268 3.707955 32 H 3.122398 4.452602 5.121442 6.637237 7.566269 33 H 1.077265 2.825045 3.696284 4.708098 5.894015 34 H 4.693612 2.632544 1.919701 2.485206 3.015902 35 H 4.637690 2.754617 2.157689 1.089726 2.154199 36 H 7.921226 5.584562 5.822978 4.937064 5.689255 37 H 8.699832 6.482692 6.813199 6.306011 7.011211 38 H 10.306163 8.250322 8.534679 8.253749 8.806869 39 H 9.006943 7.137750 6.876254 7.026589 7.142750 40 H 7.115711 4.987022 4.558873 4.567108 4.734447 41 H 4.517776 3.892140 2.721474 3.781400 3.656758 42 H 5.433607 6.152780 5.413272 6.115519 6.038222 43 H 4.441312 5.042812 4.676275 5.094426 5.453783 44 H 2.642314 1.086435 2.182589 2.664605 4.135037 45 H 3.274047 1.087406 2.157157 2.844982 4.211324 46 H 6.178743 4.173372 2.770777 2.157402 1.088295 47 H 6.753103 4.686828 3.498804 2.163998 1.088418 48 H 5.816561 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598630 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713988 3.015913 2.496426 3.708662 1.398727 22 C 5.964504 4.393016 3.763987 2.446815 2.417087 23 C 6.305803 5.195764 4.257615 1.427237 2.791573 24 C 5.520897 4.937782 3.753298 2.446975 2.417453 25 C 4.140234 3.760639 2.478907 3.709735 1.398107 26 C 3.835227 6.192167 5.724320 10.263399 6.737373 27 C 4.829023 7.189604 6.533419 10.541573 7.367425 28 C 6.072252 8.468132 7.877781 11.884954 8.743560 29 C 6.522444 8.910950 8.509080 12.905199 9.520550 30 C 5.828073 8.133094 7.910508 12.686972 9.048361 31 C 4.498947 6.780106 6.559995 11.430304 7.715594 32 H 7.054999 8.491521 7.722550 10.091721 8.026201 33 H 5.476285 7.188365 7.020938 11.444601 8.013690 34 H 2.477798 4.222198 3.211615 7.092535 3.809385 35 H 2.117408 4.259054 4.326420 9.774867 5.691086 36 H 3.478919 1.076091 2.207046 6.598470 2.933860 37 H 4.824923 2.719830 2.721746 4.570932 2.155494 38 H 6.851603 5.051566 4.634997 2.666802 3.396735 39 H 6.157435 5.875399 4.619373 2.667673 3.397083 40 H 3.755496 4.031174 2.676363 4.581131 2.144025 41 H 4.849689 7.105762 6.273069 9.809503 6.926051 42 H 7.579714 9.970716 9.581140 13.927793 10.589094 43 H 6.472938 8.681437 8.600560 13.558816 9.809221 44 H 3.045693 4.663164 4.600431 9.538698 5.745196 45 H 2.629422 3.927534 3.453228 7.856554 4.313495 46 H 2.745256 4.784259 4.142027 8.473462 5.015600 47 H 2.699370 4.527233 4.395818 9.380066 5.560173 48 H 3.427709 5.714053 5.375586 10.151005 6.475633 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782291 2.404397 1.382375 0.000000 26 C 8.015915 9.055270 9.003813 7.891225 6.680173 27 C 8.708987 9.622370 9.375602 8.147226 7.054304 28 C 10.085921 11.003951 10.739463 9.492777 8.420471 29 C 10.820852 11.835735 11.699299 10.512287 9.362621 30 C 10.278492 11.387196 11.411156 10.322168 9.090525 31 C 8.922169 10.050154 10.129321 9.089873 7.830295 32 H 8.945952 9.509487 9.230357 8.339556 7.699722 33 H 8.979010 10.029826 10.218217 9.385246 8.257430 34 H 5.153464 6.031272 5.848693 4.709231 3.525513 35 H 6.801675 8.063664 8.378198 7.512117 6.140202 36 H 2.910886 4.235711 5.266985 5.287553 4.292792 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384331 2.136880 1.079676 41 H 8.290063 9.091661 8.712552 7.427744 6.432350 42 H 11.895520 12.901776 12.739635 11.533214 10.403162 43 H 10.988167 12.147125 12.256037 11.217121 9.955617 44 H 6.706047 7.876854 8.209118 7.450266 6.202364 45 H 5.305809 6.352963 6.569270 5.800800 4.634841 46 H 6.365126 7.340220 7.213017 6.060450 4.840778 47 H 6.750582 7.895007 8.042829 7.080945 5.780487 48 H 7.781873 8.869206 8.853072 7.736158 6.466588 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385750 1.380329 32 H 5.149619 5.149229 5.730184 6.281020 6.275884 33 H 3.380925 4.288233 4.716005 4.429885 3.545417 34 H 3.182047 3.591198 4.972927 5.854772 5.615181 35 H 2.708617 3.937671 4.875912 4.948123 4.036924 36 H 7.235137 8.258241 9.529979 9.937619 9.111302 37 H 8.324006 9.154096 10.513250 11.133284 10.468575 38 H 10.034919 10.648858 12.031300 12.830922 12.334191 39 H 8.109386 8.183247 9.480711 10.594527 10.544397 40 H 5.853418 6.107303 7.455457 8.452911 8.277073 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400768 3.862819 3.371302 2.159251 1.079847 44 H 2.896233 4.194361 5.172796 5.233395 4.260442 45 H 3.444035 4.433392 5.669203 6.124977 5.452127 46 H 3.360002 3.612946 4.718059 5.485955 5.324529 47 H 3.996494 4.612448 5.524007 5.913597 5.448413 48 H 2.664218 3.039705 3.796369 4.215546 3.950410 31 32 33 34 35 31 C 0.000000 32 H 5.733480 0.000000 33 H 2.923009 4.152120 0.000000 34 H 4.416674 5.373883 5.236181 0.000000 35 H 2.802294 7.008357 4.401451 3.493623 0.000000 36 H 7.761634 9.337898 8.024380 5.258289 5.199080 37 H 9.094289 9.389693 9.049157 5.699782 6.827046 38 H 10.982680 10.326626 10.833246 7.060562 8.936078 39 H 9.384628 8.349555 9.759130 4.970011 8.039358 40 H 7.073582 7.171803 7.730664 2.701202 5.585700 41 H 3.358152 5.069550 4.986175 3.153180 4.414158 42 H 3.376682 6.966390 5.203462 6.903964 5.945639 43 H 2.129215 6.955963 3.776904 6.532769 4.528226 44 H 2.969388 5.152375 2.546132 3.532448 2.452458 45 H 4.131318 4.677436 3.708982 2.391550 3.254602 46 H 4.352973 7.437632 6.384548 2.558646 3.053945 47 H 4.501067 8.581887 6.690658 3.844832 2.509811 48 H 3.199776 7.601565 5.768433 3.657287 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266486 0.000000 38 H 4.687847 2.450183 0.000000 39 H 6.302272 4.943056 4.290438 0.000000 40 H 4.766388 4.285163 4.942096 2.466783 0.000000 41 H 8.179013 8.846184 10.141887 7.359682 5.433483 42 H 10.992790 12.211369 13.901715 11.576815 9.474467 43 H 9.606768 11.093483 13.060343 11.493222 9.188452 44 H 5.523682 6.714026 8.682936 7.990000 5.784075 45 H 4.824715 5.494417 7.201986 6.325299 4.279340 46 H 5.801813 6.805595 8.361157 6.284922 3.967203 47 H 5.430297 6.940071 8.820100 7.494088 5.126265 48 H 6.718568 8.074002 9.858514 7.989560 5.623318 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653855 6.242867 4.712689 0.000000 45 H 4.477378 7.181870 6.118685 1.767529 0.000000 46 H 3.373983 6.437828 6.188007 4.650858 4.329036 47 H 4.722754 6.817267 6.074883 4.768518 4.904861 48 H 3.317557 5.104878 4.705938 4.427622 4.775498 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390043 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4044323274 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3645871786 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000009 -0.000009 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2133. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 2686 2669. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2133. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1213 314. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000001 0.000004325 0.000001434 2 9 0.000002386 0.000003544 0.000001642 3 9 -0.000001719 -0.000001443 -0.000000831 4 8 -0.000000784 -0.000000962 -0.000000455 5 7 0.000003598 -0.000000887 0.000000294 6 7 0.000003624 -0.000002902 -0.000000289 7 7 0.000005778 -0.000002322 0.000000255 8 7 -0.000001268 0.000000911 0.000000105 9 7 -0.000003252 -0.000006313 -0.000002731 10 6 0.000004915 -0.000003575 -0.000000392 11 6 0.000005083 -0.000000652 0.000000685 12 6 0.000002433 0.000000410 0.000000587 13 6 0.000000265 0.000000801 0.000000238 14 6 -0.000000806 0.000002547 0.000000735 15 6 -0.000003017 0.000002777 0.000000406 16 6 -0.000000705 0.000002418 0.000000675 17 6 -0.000000311 0.000002915 0.000000945 18 6 -0.000000995 0.000001114 0.000000209 19 6 -0.000002867 -0.000005046 -0.000002228 20 6 -0.000001511 -0.000000413 -0.000000494 21 6 -0.000000927 -0.000000420 -0.000000244 22 6 -0.000001333 -0.000001925 -0.000000899 23 6 -0.000002463 -0.000003456 -0.000001629 24 6 -0.000002935 -0.000003574 -0.000001692 25 6 -0.000002405 -0.000002083 -0.000001124 26 6 0.000000257 0.000000913 0.000000328 27 6 -0.000000808 -0.000000351 -0.000000231 28 6 -0.000000816 -0.000000139 -0.000000168 29 6 0.000000316 0.000001219 0.000000474 30 6 0.000001352 0.000002481 0.000001128 31 6 0.000001447 0.000002199 0.000001006 32 1 0.000005158 -0.000005164 -0.000000834 33 1 0.000005439 0.000000782 0.000001253 34 1 -0.000001003 -0.000000930 -0.000000486 35 1 -0.000000005 0.000003788 0.000001303 36 1 -0.000000146 0.000003487 0.000001190 37 1 -0.000000204 0.000000838 0.000000251 38 1 -0.000001010 -0.000001834 -0.000000839 39 1 -0.000003688 -0.000004796 -0.000002290 40 1 -0.000002865 -0.000002100 -0.000001232 41 1 -0.000001566 -0.000001512 -0.000000798 42 1 0.000000267 0.000001337 0.000000509 43 1 0.000002180 0.000003640 0.000001621 44 1 0.000003215 0.000001834 0.000001197 45 1 0.000002386 0.000000012 0.000000412 46 1 -0.000003821 0.000001506 -0.000000170 47 1 -0.000003771 0.000004052 0.000000708 48 1 -0.000003101 0.000002951 0.000000469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006313 RMS 0.000002236 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 0.000000030 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 65 DE= -5.18D-11 DEPred=-3.22D-11 R= 1.61D+00 Trust test= 1.61D+00 RLast= 6.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00216 0.00263 0.00287 0.00345 0.00612 Eigenvalues --- 0.00860 0.01139 0.01374 0.01689 0.01788 Eigenvalues --- 0.01839 0.01885 0.01925 0.02109 0.02122 Eigenvalues --- 0.02183 0.02193 0.02227 0.02236 0.02242 Eigenvalues --- 0.02248 0.02257 0.02269 0.02278 0.02283 Eigenvalues --- 0.02298 0.02311 0.02319 0.02327 0.02537 Eigenvalues --- 0.02649 0.02724 0.02933 0.03862 0.04581 Eigenvalues --- 0.04980 0.05092 0.05375 0.05445 0.05625 Eigenvalues --- 0.05704 0.05885 0.06064 0.06512 0.06838 Eigenvalues --- 0.07466 0.07974 0.08299 0.09627 0.12805 Eigenvalues --- 0.15423 0.15658 0.15824 0.15903 0.15981 Eigenvalues --- 0.15999 0.16001 0.16003 0.16003 0.16008 Eigenvalues --- 0.16046 0.16069 0.16250 0.16838 0.17381 Eigenvalues --- 0.19040 0.19328 0.20729 0.22050 0.22168 Eigenvalues --- 0.22822 0.22935 0.23156 0.23891 0.23936 Eigenvalues --- 0.24439 0.24609 0.24668 0.24984 0.25000 Eigenvalues --- 0.25263 0.25586 0.25788 0.26107 0.27001 Eigenvalues --- 0.29471 0.29872 0.30848 0.31594 0.32396 Eigenvalues --- 0.33391 0.34274 0.34700 0.34948 0.35035 Eigenvalues --- 0.35102 0.35163 0.35319 0.35841 0.35947 Eigenvalues --- 0.35957 0.35991 0.36024 0.36091 0.36167 Eigenvalues --- 0.36385 0.36478 0.36559 0.36841 0.38084 Eigenvalues --- 0.39328 0.40587 0.41511 0.42453 0.42919 Eigenvalues --- 0.43252 0.43915 0.46101 0.46270 0.46706 Eigenvalues --- 0.47217 0.47580 0.47682 0.48120 0.48349 Eigenvalues --- 0.48836 0.49331 0.50163 0.52248 0.52940 Eigenvalues --- 0.53340 0.53766 0.54715 0.55885 0.60230 Eigenvalues --- 0.63719 0.67337 1.28671 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-2.19473408D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16233199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003329 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 -0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 -0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 -0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 -0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 -0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 -0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 -0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 -0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 -0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 -0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 -0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 -0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 -0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 -0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 -0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 -0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 -0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 -0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 -0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85595 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 0.000033 0.000004 NO Predicted change in Energy=-1.239581D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901834 8.101484 6.704205 2 9 0 -1.704631 11.027356 3.033237 3 9 0 2.317932 9.179446 -0.077766 4 8 0 1.178730 8.316914 4.486454 5 7 0 1.080388 11.284865 4.982751 6 7 0 2.362975 11.070295 5.339878 7 7 0 2.165365 13.019815 4.214706 8 7 0 -0.479052 7.325823 6.511559 9 7 0 3.573584 4.012749 12.031488 10 6 0 2.969490 12.137822 4.858370 11 6 0 0.983821 12.443675 4.310756 12 6 0 0.046617 10.313051 5.239230 13 6 0 0.063799 9.133624 4.237089 14 6 0 -1.256562 8.316969 4.394167 15 6 0 -1.258379 7.086938 3.485870 16 6 0 -1.425891 7.893479 5.822667 17 6 0 -2.170076 7.374670 8.070932 18 6 0 -0.876428 7.028215 7.795200 19 6 0 2.818872 4.523971 11.315283 20 6 0 0.069652 6.386335 8.713029 21 6 0 -0.205981 6.278602 10.080090 22 6 0 0.689050 5.667156 10.935962 23 6 0 1.889058 5.153205 10.434082 24 6 0 2.177848 5.258749 9.070986 25 6 0 1.273020 5.869917 8.223212 26 6 0 0.190198 9.631058 2.809689 27 6 0 1.219920 9.176786 1.992226 28 6 0 1.314265 9.633882 0.690923 29 6 0 0.417207 10.536732 0.151822 30 6 0 -0.612060 11.000279 0.959345 31 6 0 -0.703515 10.541395 2.257947 32 1 0 4.029040 12.287960 4.982892 33 1 0 0.047249 12.817216 3.931547 34 1 0 1.001548 7.861365 5.326696 35 1 0 -2.084779 8.971388 4.123432 36 1 0 -2.727146 7.231307 8.980378 37 1 0 -1.121311 6.686811 10.484321 38 1 0 0.469771 5.590350 11.990851 39 1 0 3.104853 4.860914 8.684474 40 1 0 1.490001 5.946562 7.168345 41 1 0 1.939330 8.473087 2.379001 42 1 0 0.526711 10.868998 -0.869544 43 1 0 -1.338844 11.711812 0.596611 44 1 0 -0.907943 10.830795 5.206118 45 1 0 0.197112 9.919353 6.241629 46 1 0 -0.406000 6.452278 3.720480 47 1 0 -2.172316 6.512827 3.626474 48 1 0 -1.194016 7.384732 2.440862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844587 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649283 4.215698 4.782661 0.000000 5 N 5.381023 3.409289 5.618998 3.010767 0.000000 6 N 6.196244 4.676308 5.738310 3.116388 1.348558 7 N 7.487595 4.510280 5.761686 4.812959 2.185662 8 N 2.551202 5.225143 7.394475 2.798491 4.521407 9 N 9.328919 12.571109 13.225183 9.010477 10.429975 10 C 7.360134 5.139227 5.791542 4.236093 2.076466 11 C 6.299328 3.296329 5.629757 4.135095 1.343035 12 C 3.966175 2.905771 5.891891 2.415143 1.441834 13 C 3.993363 2.857066 4.868387 1.404375 2.493453 14 C 2.844227 3.065794 5.789565 2.437040 3.823111 15 C 3.753389 3.991354 5.465171 2.907492 5.033198 16 C 1.731700 4.204735 7.105282 2.957839 4.299813 17 C 1.712212 6.239962 9.476324 4.995078 5.949118 18 C 2.538590 6.273383 8.764436 4.102709 5.464254 19 C 8.172339 11.460733 12.317710 7.981817 9.425125 20 C 3.975781 7.546336 9.493909 4.777146 6.239564 21 C 4.689042 8.628716 10.861265 6.112356 7.259495 22 C 6.060377 9.844517 11.674402 6.989790 8.194664 23 C 6.749591 10.109044 11.264702 6.774061 8.244284 24 C 6.283785 9.208956 9.954454 5.600762 7.364248 25 C 4.971587 7.899457 8.997281 4.467667 6.313427 26 C 5.202645 2.364317 3.615052 2.348555 2.872232 27 C 6.351997 3.614043 2.343183 2.638607 3.661517 28 C 7.502219 4.067178 1.343407 4.019805 4.604372 29 C 7.738229 3.611850 2.346847 4.929152 4.933294 30 C 6.830044 2.344243 3.602206 4.779945 4.374148 31 C 5.527656 1.356269 4.054578 3.668433 3.340601 32 H 8.278074 6.185892 6.180696 4.913240 3.114602 33 H 6.214729 2.660760 5.870601 4.673424 2.126148 34 H 4.146272 4.754666 5.716504 0.972072 3.441637 35 H 2.843361 2.357974 6.089107 3.348225 4.013588 36 H 2.443089 7.129096 10.549789 6.052253 6.849063 37 H 4.411444 8.642872 11.384169 6.627355 7.500456 38 H 6.754416 10.701771 12.725912 8.015781 9.050625 39 H 7.106549 9.648451 9.800297 5.768644 7.685594 40 H 4.913993 7.288296 7.977665 3.592770 5.782913 41 H 6.502488 4.497863 2.584180 2.245943 3.927264 42 H 8.762176 4.498407 2.586498 5.968667 5.893120 43 H 7.264992 2.557231 4.498852 5.744075 5.027245 44 H 3.697161 2.322662 6.407235 3.345403 2.051715 45 H 3.622442 3.890768 6.706721 2.571386 2.056593 46 H 4.225125 4.805214 5.411463 2.564167 5.211197 47 H 3.539556 4.577295 6.402701 3.901769 5.932278 48 H 4.648276 3.725634 4.679559 3.268536 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844691 6.685060 0.000000 9 N 9.800621 12.008847 7.607229 0.000000 10 C 1.318834 1.356036 6.146610 10.855200 0.000000 11 C 2.201665 1.318032 5.759856 11.721650 2.082380 12 C 2.439070 3.586825 3.289177 9.913025 3.466703 13 C 3.202038 4.418095 2.955680 9.964668 4.225427 14 C 4.645021 5.818810 2.463786 10.009260 5.716110 15 C 5.693740 6.888560 3.133562 10.287181 6.728303 16 C 4.967972 6.462350 1.301272 8.865905 6.185764 17 C 6.454832 8.095319 2.300780 7.744555 7.708652 18 C 5.732430 7.613916 1.376303 6.844106 7.037339 19 C 8.875115 11.091648 6.465481 1.159261 9.984245 20 C 6.211035 8.284321 2.455642 5.378069 7.506467 21 C 7.213145 9.244996 3.729028 4.819456 8.466429 22 C 7.956890 10.070570 4.867338 3.501111 9.165536 23 C 7.822242 10.031976 5.070937 2.586498 9.002265 24 C 6.908654 9.155204 4.228779 3.502166 8.105212 25 C 6.045292 8.245329 2.849416 4.821269 7.313468 26 C 3.632385 4.166417 4.412012 11.316107 4.266781 27 C 4.012321 4.538960 5.170778 11.532293 4.476998 28 C 4.977535 4.960440 6.513289 12.857297 5.135864 29 C 5.566562 5.072355 7.180492 13.915873 5.588312 30 C 5.295734 4.731806 6.659310 13.745455 5.415155 31 C 4.379657 4.266374 5.336994 12.507553 4.775117 32 H 2.094258 2.144530 6.876229 10.879764 1.077355 33 H 3.224549 2.146541 6.090062 12.472479 3.140075 34 H 3.485812 5.403758 1.970503 8.147482 4.730772 35 H 5.066327 5.870419 3.315025 10.915242 6.009332 36 H 7.341689 8.952939 3.340348 7.705036 8.574176 37 H 7.603977 9.498276 4.074760 5.620175 8.837392 38 H 8.823234 10.887627 5.825355 3.481972 9.999513 39 H 7.091764 9.350354 4.862274 3.484480 8.222577 40 H 5.509810 7.694869 2.492167 5.633037 6.771748 41 H 3.961282 4.908528 4.923701 10.758063 4.542993 42 H 6.478372 5.758542 8.249021 14.924082 6.355005 43 H 6.050916 5.203937 7.413687 14.634341 6.075016 44 H 3.282402 3.901273 3.764699 10.637458 4.106548 45 H 2.613195 4.194676 2.693781 8.933700 3.810655 46 H 5.622788 7.070270 2.925498 9.532116 6.709257 47 H 6.653956 7.842346 3.442647 10.483798 7.719864 48 H 5.885563 6.796038 4.133427 11.228551 6.765426 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436321 1.547783 0.000000 14 C 4.696378 2.529180 1.560433 0.000000 15 C 5.865366 3.896806 2.549785 1.529047 0.000000 16 C 5.366271 2.891886 2.504234 1.499542 2.477738 17 C 7.055551 4.643959 4.773098 3.903977 4.683671 18 C 6.702916 4.263231 4.239920 3.656831 4.326622 19 C 10.730915 8.838398 8.884828 8.882446 9.191980 20 C 7.543678 5.242796 5.251825 4.913121 5.438538 21 C 8.526955 6.306703 6.508808 6.130936 6.726417 22 C 9.481638 7.379012 7.568503 7.321339 7.830207 23 C 9.563761 7.550172 7.588019 7.508988 7.869138 24 C 8.701071 6.691073 6.546023 6.559002 6.807602 25 C 7.655406 5.490870 5.291803 5.200811 5.507407 26 C 3.285400 2.527529 1.516868 2.516052 3.004687 27 C 4.012964 3.634663 2.525448 3.555498 3.569370 28 C 4.594270 4.770252 3.793312 4.696534 4.573527 29 C 4.610229 5.105790 4.333937 5.072114 5.081785 30 C 3.982735 4.384468 3.832074 4.406080 4.702690 31 C 3.267996 3.082676 2.547075 3.133268 3.707956 32 H 3.122398 4.452602 5.121445 6.637240 7.566274 33 H 1.077265 2.825045 3.696280 4.708095 5.894012 34 H 4.693613 2.632547 1.919702 2.485205 3.015899 35 H 4.637690 2.754617 2.157690 1.089726 2.154199 36 H 7.921201 5.584541 5.822969 4.937065 5.689265 37 H 8.699768 6.482642 6.813170 6.306003 7.011220 38 H 10.306123 8.250294 8.534660 8.253743 8.806871 39 H 9.007022 7.137808 6.876284 7.026591 7.142720 40 H 7.115792 4.987090 4.558912 4.567111 4.734414 41 H 4.517770 3.892139 2.721474 3.781401 3.656762 42 H 5.433605 6.152779 5.413272 6.115519 6.038225 43 H 4.441314 5.042812 4.676275 5.094425 5.453783 44 H 2.642315 1.086435 2.182589 2.664605 4.135037 45 H 3.274047 1.087406 2.157157 2.844981 4.211322 46 H 6.178743 4.173372 2.770778 2.157402 1.088295 47 H 6.753102 4.686827 3.498805 2.163998 1.088418 48 H 5.816561 4.236165 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598629 5.684846 0.000000 20 C 3.586408 2.530903 1.466113 4.218809 0.000000 21 C 4.713985 3.015916 2.496426 3.708662 1.398727 22 C 5.964502 4.393017 3.763986 2.446815 2.417086 23 C 6.305802 5.195763 4.257615 1.427237 2.791572 24 C 5.520898 4.937780 3.753298 2.446975 2.417452 25 C 4.140234 3.760635 2.478907 3.709735 1.398107 26 C 3.835226 6.192161 5.724317 10.263402 6.737372 27 C 4.829023 7.189601 6.533417 10.541572 7.367423 28 C 6.072252 8.468129 7.877778 11.884952 8.743558 29 C 6.522443 8.910947 8.509078 12.905199 9.520548 30 C 5.828072 8.133089 7.910505 12.686975 9.048360 31 C 4.498945 6.780099 6.559992 11.430308 7.715594 32 H 7.054994 8.491493 7.722539 10.091740 8.026198 33 H 5.476282 7.188349 7.020935 11.444623 8.013695 34 H 2.477796 4.222192 3.211611 7.092535 3.809383 35 H 2.117408 4.259054 4.326420 9.774868 5.691086 36 H 3.478919 1.076091 2.207045 6.598468 2.933859 37 H 4.824918 2.719835 2.721745 4.570932 2.155494 38 H 6.851601 5.051569 4.634997 2.666802 3.396735 39 H 6.157437 5.875395 4.619372 2.667672 3.397083 40 H 3.755497 4.031168 2.676361 4.581131 2.144024 41 H 4.849690 7.105760 6.273067 9.809499 6.926048 42 H 7.579713 9.970713 9.581138 13.927793 10.589092 43 H 6.472936 8.681430 8.600558 13.558820 9.809220 44 H 3.045690 4.663147 4.600430 9.538716 5.745201 45 H 2.629416 3.927510 3.453222 7.856573 4.313499 46 H 2.745255 4.784266 4.142022 8.473441 5.015589 47 H 2.699373 4.527249 4.395819 9.380048 5.560167 48 H 3.427709 5.714060 5.375583 10.150989 6.475625 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015900 9.055258 9.003814 7.891241 6.680189 27 C 8.708972 9.622356 9.375601 8.147237 7.054317 28 C 10.085906 11.003938 10.739461 9.492788 8.420482 29 C 10.820837 11.835723 11.699298 10.512299 9.362634 30 C 10.278478 11.387185 11.411158 10.322183 9.090540 31 C 8.922155 10.050144 10.129324 9.089889 7.830312 32 H 8.945904 9.509449 9.230370 8.339618 7.699779 33 H 8.978985 10.029811 10.218234 9.385292 8.257474 34 H 5.153447 6.031259 5.848693 4.709246 3.525532 35 H 6.801672 8.063662 8.378198 7.512120 6.140206 36 H 2.910891 4.235714 5.266983 5.287548 4.292786 37 H 1.080678 2.126284 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862539 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861934 3.384332 2.136881 1.079676 41 H 8.290048 9.091647 8.712548 7.427753 6.432361 42 H 11.895506 12.901764 12.739633 11.533225 10.403173 43 H 10.988154 12.147115 12.256040 11.217137 9.955633 44 H 6.706028 7.876844 8.209133 7.450303 6.202401 45 H 5.305782 6.352947 6.569285 5.800845 4.634887 46 H 6.365124 7.340213 7.212998 6.060420 4.840748 47 H 6.750592 7.895010 8.042814 7.080914 5.780456 48 H 7.781872 8.869201 8.853057 7.736136 6.466568 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385749 1.380328 32 H 5.149626 5.149237 5.730195 6.281032 6.275895 33 H 3.380917 4.288223 4.715993 4.429875 3.545410 34 H 3.182047 3.591198 4.972926 5.854772 5.615181 35 H 2.708617 3.937672 4.875912 4.948123 4.036923 36 H 7.235130 8.258237 9.529976 9.937614 9.111296 37 H 8.323979 9.154070 10.513225 11.133259 10.468549 38 H 10.034900 10.648837 12.031280 12.830902 12.334173 39 H 8.109413 8.183269 9.480732 10.594550 10.544423 40 H 5.853450 6.107331 7.455482 8.452936 8.277101 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396152 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371301 2.159251 1.079847 44 H 2.896232 4.194360 5.172794 5.233393 4.260441 45 H 3.444035 4.433393 5.669204 6.124977 5.452127 46 H 3.360006 3.612952 4.718065 5.485960 5.324532 47 H 3.996495 4.612451 5.524010 5.913598 5.448413 48 H 2.664219 3.039707 3.796371 4.215548 3.950411 31 32 33 34 35 31 C 0.000000 32 H 5.733489 0.000000 33 H 2.923003 4.152120 0.000000 34 H 4.416674 5.373886 5.236180 0.000000 35 H 2.802293 7.008359 4.401450 3.493623 0.000000 36 H 7.761626 9.337862 8.024359 5.258282 5.199080 37 H 9.094261 9.389606 9.049102 5.699755 6.827039 38 H 10.982662 10.326561 10.833213 7.060543 8.936074 39 H 9.384656 8.349661 9.759201 4.970038 8.039363 40 H 7.073613 7.171907 7.730736 2.701246 5.585706 41 H 3.358151 5.069556 4.986164 3.153180 4.414159 42 H 3.376682 6.966403 5.203452 6.903964 5.945639 43 H 2.129215 6.955975 3.776899 6.532769 4.528224 44 H 2.969387 5.152374 2.546133 3.532451 2.452458 45 H 4.131318 4.677434 3.708983 2.391554 3.254600 46 H 4.352975 7.437637 6.384546 2.558641 3.053945 47 H 4.501066 8.581890 6.690654 3.844830 2.509811 48 H 3.199777 7.601570 5.768428 3.657282 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266501 0.000000 38 H 4.687853 2.450184 0.000000 39 H 6.302264 4.943057 4.290438 0.000000 40 H 4.766378 4.285162 4.942096 2.466784 0.000000 41 H 8.179010 8.846158 10.141866 7.359703 5.433511 42 H 10.992786 12.211344 13.901695 11.576837 9.474490 43 H 9.606761 11.093456 13.060325 11.493249 9.188480 44 H 5.523663 6.713982 8.682912 7.990055 5.784134 45 H 4.824688 5.494360 7.201955 6.325365 4.279419 46 H 5.801821 6.805602 8.361156 6.284883 3.967158 47 H 5.430316 6.940097 8.820113 7.494043 5.126214 48 H 6.718578 8.074008 9.858513 7.989531 5.623288 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653853 6.242865 4.712688 0.000000 45 H 4.477378 7.181870 6.118685 1.767529 0.000000 46 H 3.373990 6.437833 6.188009 4.650858 4.329035 47 H 4.722758 6.817269 6.074882 4.768518 4.904859 48 H 3.317559 5.104881 4.705939 4.427622 4.775497 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390044 0.0703933 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4045286179 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3646834680 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000014 0.000012 -0.000016 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2899. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2740 416. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2899. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3190 386. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000008 0.000004335 0.000001497 2 9 0.000002469 0.000003533 0.000001586 3 9 -0.000001762 -0.000001433 -0.000000813 4 8 -0.000000726 -0.000000968 -0.000000446 5 7 0.000004117 -0.000001034 0.000000390 6 7 0.000003224 -0.000002683 -0.000000486 7 7 0.000006031 -0.000001998 0.000000124 8 7 -0.000001281 0.000000999 -0.000000068 9 7 -0.000003275 -0.000006292 -0.000002729 10 6 0.000004914 -0.000003935 -0.000000193 11 6 0.000004726 -0.000001022 0.000000820 12 6 0.000002524 0.000000629 0.000000587 13 6 0.000000180 0.000000668 0.000000293 14 6 -0.000000830 0.000002553 0.000000748 15 6 -0.000003010 0.000002831 0.000000438 16 6 -0.000000576 0.000002316 0.000000809 17 6 -0.000000542 0.000002893 0.000000936 18 6 -0.000000908 0.000001184 0.000000188 19 6 -0.000002912 -0.000005002 -0.000002318 20 6 -0.000001406 -0.000000520 -0.000000317 21 6 -0.000001003 -0.000000392 -0.000000325 22 6 -0.000001488 -0.000001907 -0.000000961 23 6 -0.000002264 -0.000003566 -0.000001559 24 6 -0.000002904 -0.000003516 -0.000001696 25 6 -0.000002471 -0.000002023 -0.000001158 26 6 0.000000392 0.000000811 0.000000389 27 6 -0.000000719 -0.000000430 -0.000000229 28 6 -0.000000678 -0.000000256 -0.000000153 29 6 0.000000319 0.000001255 0.000000390 30 6 0.000001296 0.000002555 0.000001090 31 6 0.000001143 0.000002395 0.000001114 32 1 0.000005207 -0.000005116 -0.000000874 33 1 0.000005349 0.000000896 0.000001209 34 1 -0.000001016 -0.000000919 -0.000000525 35 1 -0.000000020 0.000003792 0.000001284 36 1 -0.000000149 0.000003486 0.000001174 37 1 -0.000000165 0.000000736 0.000000232 38 1 -0.000001046 -0.000001883 -0.000000782 39 1 -0.000003649 -0.000004749 -0.000002291 40 1 -0.000002832 -0.000002053 -0.000001206 41 1 -0.000001605 -0.000001490 -0.000000820 42 1 0.000000270 0.000001344 0.000000480 43 1 0.000002195 0.000003634 0.000001630 44 1 0.000003161 0.000001837 0.000001196 45 1 0.000002384 -0.000000009 0.000000373 46 1 -0.000003806 0.000001509 -0.000000165 47 1 -0.000003764 0.000004056 0.000000710 48 1 -0.000003102 0.000002950 0.000000427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006292 RMS 0.000002236 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 0.000000074 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 66 DE= 3.14D-11 DEPred=-1.24D-11 R=-2.53D+00 Trust test=-2.53D+00 RLast= 8.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00166 0.00244 0.00313 0.00362 0.00615 Eigenvalues --- 0.00863 0.01139 0.01379 0.01690 0.01791 Eigenvalues --- 0.01841 0.01890 0.01924 0.02109 0.02122 Eigenvalues --- 0.02183 0.02193 0.02227 0.02239 0.02243 Eigenvalues --- 0.02249 0.02257 0.02269 0.02280 0.02284 Eigenvalues --- 0.02298 0.02312 0.02319 0.02325 0.02542 Eigenvalues --- 0.02662 0.02728 0.02930 0.03876 0.04603 Eigenvalues --- 0.04975 0.05143 0.05372 0.05455 0.05626 Eigenvalues --- 0.05705 0.05882 0.06127 0.06514 0.06917 Eigenvalues --- 0.07475 0.08147 0.08400 0.09625 0.12814 Eigenvalues --- 0.15470 0.15726 0.15826 0.15904 0.15980 Eigenvalues --- 0.15999 0.16001 0.16003 0.16003 0.16009 Eigenvalues --- 0.16050 0.16083 0.16256 0.16852 0.17384 Eigenvalues --- 0.19042 0.19334 0.20618 0.22053 0.22183 Eigenvalues --- 0.22835 0.22936 0.23137 0.23886 0.23931 Eigenvalues --- 0.24388 0.24606 0.24659 0.24986 0.25001 Eigenvalues --- 0.25259 0.25572 0.25812 0.26155 0.26992 Eigenvalues --- 0.29517 0.29893 0.30883 0.31586 0.32440 Eigenvalues --- 0.33401 0.34257 0.34732 0.34951 0.35031 Eigenvalues --- 0.35097 0.35180 0.35324 0.35841 0.35945 Eigenvalues --- 0.35954 0.35990 0.36023 0.36092 0.36167 Eigenvalues --- 0.36388 0.36479 0.36544 0.36825 0.38100 Eigenvalues --- 0.39342 0.40630 0.41505 0.42434 0.42926 Eigenvalues --- 0.43332 0.43944 0.46109 0.46227 0.46727 Eigenvalues --- 0.47215 0.47570 0.47614 0.48127 0.48392 Eigenvalues --- 0.48840 0.49347 0.50222 0.52092 0.52793 Eigenvalues --- 0.53291 0.53754 0.54792 0.55906 0.60233 Eigenvalues --- 0.63857 0.67322 1.28717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.16842088D-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: 0.31990 0.68010 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002325 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 -0.00000 -0.00000 0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 -0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65388 R6 1.83695 -0.00000 -0.00000 0.00000 -0.00000 1.83695 R7 2.54841 -0.00000 -0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 -0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 -0.00000 -0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 -0.00000 0.00000 0.00000 2.56254 R12 2.49072 0.00000 0.00000 0.00000 0.00000 2.49072 R13 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0.00000 0.00000 0.00088 D98 -3.13377 -0.00000 -0.00000 -0.00000 -0.00000 -3.13377 D99 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D100 0.00534 -0.00000 0.00000 -0.00000 0.00000 0.00534 D101 3.13375 -0.00000 -0.00000 -0.00000 -0.00000 3.13375 D102 -0.01043 -0.00000 -0.00000 -0.00000 -0.00000 -0.01043 D103 -0.00195 -0.00000 0.00000 0.00000 0.00000 -0.00195 D104 3.13706 0.00000 0.00000 0.00000 0.00000 3.13706 D105 0.02911 0.00000 -0.00000 0.00000 0.00000 0.02911 D106 -3.13400 0.00000 0.00000 0.00000 0.00000 -3.13400 D107 -3.11849 0.00000 -0.00000 0.00000 -0.00000 -3.11849 D108 0.00158 -0.00000 -0.00000 -0.00000 -0.00000 0.00158 D109 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D110 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D111 0.00276 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D112 -3.14010 -0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D113 -3.13831 -0.00000 -0.00000 -0.00000 -0.00000 -3.13831 D114 -0.00169 -0.00000 -0.00000 0.00000 -0.00000 -0.00169 D115 0.00455 -0.00000 -0.00000 -0.00000 -0.00000 0.00455 D116 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D117 -0.00481 -0.00000 -0.00000 -0.00000 -0.00000 -0.00481 D118 3.13355 -0.00000 0.00000 0.00000 0.00000 3.13356 D119 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D120 -0.00300 -0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D121 3.12212 -0.00000 0.00000 -0.00000 0.00000 3.12212 D122 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D123 -0.01631 -0.00000 0.00000 -0.00000 0.00000 -0.01631 D124 -3.13658 0.00000 0.00000 -0.00000 0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.307254D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901841 8.101471 6.704202 2 9 0 -1.704625 11.027366 3.033244 3 9 0 2.317918 9.179436 -0.077774 4 8 0 1.178726 8.316907 4.486449 5 7 0 1.080400 11.284859 4.982749 6 7 0 2.362988 11.070280 5.339869 7 7 0 2.165382 13.019804 4.214702 8 7 0 -0.479053 7.325829 6.511562 9 7 0 3.573591 4.012772 12.031496 10 6 0 2.969506 12.137805 4.858360 11 6 0 0.983836 12.443670 4.310756 12 6 0 0.046625 10.313049 5.239231 13 6 0 0.063798 9.133623 4.237089 14 6 0 -1.256566 8.316974 4.394170 15 6 0 -1.258391 7.086945 3.485870 16 6 0 -1.425893 7.893481 5.822668 17 6 0 -2.170084 7.374655 8.070928 18 6 0 -0.876432 7.028212 7.795200 19 6 0 2.818878 4.523988 11.315290 20 6 0 0.069649 6.386336 8.713030 21 6 0 -0.206001 6.278568 10.080085 22 6 0 0.689032 5.667127 10.935959 23 6 0 1.889061 5.153216 10.434087 24 6 0 2.177868 5.258795 9.070997 25 6 0 1.273038 5.869956 8.223221 26 6 0 0.190196 9.631058 2.809689 27 6 0 1.219912 9.176780 1.992222 28 6 0 1.314256 9.633877 0.690919 29 6 0 0.417202 10.536732 0.151822 30 6 0 -0.612060 11.000285 0.959348 31 6 0 -0.703514 10.541400 2.257950 32 1 0 4.029057 12.287937 4.982877 33 1 0 0.047264 12.817218 3.931554 34 1 0 1.001545 7.861361 5.326693 35 1 0 -2.084780 8.971397 4.123438 36 1 0 -2.727156 7.231287 8.980371 37 1 0 -1.121348 6.686744 10.484310 38 1 0 0.469739 5.590294 11.990842 39 1 0 3.104889 4.860991 8.684491 40 1 0 1.490034 5.946628 7.168359 41 1 0 1.939320 8.473076 2.378994 42 1 0 0.526704 10.868999 -0.869545 43 1 0 -1.338841 11.711822 0.596617 44 1 0 -0.907933 10.830798 5.206123 45 1 0 0.197122 9.919349 6.241629 46 1 0 -0.406013 6.452281 3.720475 47 1 0 -2.172329 6.512837 3.626477 48 1 0 -1.194031 7.384740 2.440862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844597 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649287 4.215698 4.782661 0.000000 5 N 5.381041 3.409287 5.618999 3.010767 0.000000 6 N 6.196262 4.676305 5.738307 3.116386 1.348558 7 N 7.487614 4.510278 5.761688 4.812959 2.185662 8 N 2.551202 5.225141 7.394475 2.798491 4.521403 9 N 9.328920 12.571103 13.225186 9.010476 10.429961 10 C 7.360152 5.139224 5.791540 4.236091 2.076466 11 C 6.299346 3.296327 5.629760 4.135096 1.343035 12 C 3.966191 2.905771 5.891892 2.415143 1.441834 13 C 3.993370 2.857066 4.868387 1.404375 2.493452 14 C 2.844226 3.065795 5.789564 2.437040 3.823110 15 C 3.753380 3.991355 5.465167 2.907491 5.033197 16 C 1.731700 4.204737 7.105281 2.957839 4.299815 17 C 1.712212 6.239969 9.476325 4.995083 5.949133 18 C 2.538591 6.273385 8.764437 4.102711 5.464258 19 C 8.172340 11.460728 12.317713 7.981816 9.425112 20 C 3.975781 7.546335 9.493911 4.777148 6.239562 21 C 4.689042 8.628726 10.861275 6.112369 7.259518 22 C 6.060376 9.844524 11.674411 6.989800 8.194680 23 C 6.749592 10.109040 11.264705 6.774061 8.244274 24 C 6.283787 9.208943 9.954448 5.600751 7.364214 25 C 4.971588 7.899444 8.997275 4.467653 6.313393 26 C 5.202650 2.364317 3.615052 2.348555 2.872231 27 C 6.351999 3.614043 2.343183 2.638607 3.661517 28 C 7.502221 4.067178 1.343407 4.019805 4.604372 29 C 7.738231 3.611850 2.346847 4.929152 4.933293 30 C 6.830049 2.344243 3.602206 4.779945 4.374147 31 C 5.527662 1.356269 4.054578 3.668433 3.340600 32 H 8.278092 6.185889 6.180693 4.913238 3.114602 33 H 6.214746 2.660760 5.870608 4.673426 2.126148 34 H 4.146276 4.754666 5.716504 0.972072 3.441635 35 H 2.843361 2.357976 6.089106 3.348225 4.013588 36 H 2.443089 7.129104 10.549789 6.052258 6.849081 37 H 4.411443 8.642893 11.384186 6.627376 7.500502 38 H 6.754415 10.701784 12.725926 8.015796 9.050654 39 H 7.106551 9.648429 9.800284 5.768623 7.685539 40 H 4.913996 7.288273 7.977649 3.592739 5.782854 41 H 6.502488 4.497863 2.584180 2.245943 3.927264 42 H 8.762179 4.498407 2.586498 5.968666 5.893120 43 H 7.264998 2.557231 4.498852 5.744074 5.027244 44 H 3.697180 2.322662 6.407236 3.345404 2.051715 45 H 3.622461 3.890768 6.706721 2.571386 2.056593 46 H 4.225117 4.805214 5.411457 2.564166 5.211196 47 H 3.539540 4.577297 6.402698 3.901768 5.932277 48 H 4.648267 3.725634 4.679556 3.268537 5.181230 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844686 6.685055 0.000000 9 N 9.800605 12.008828 7.607229 0.000000 10 C 1.318834 1.356036 6.146605 10.855181 0.000000 11 C 2.201665 1.318032 5.759851 11.721633 2.082381 12 C 2.439070 3.586825 3.289172 9.913014 3.466703 13 C 3.202037 4.418095 2.955679 9.964665 4.225426 14 C 4.645020 5.818810 2.463787 10.009262 5.716109 15 C 5.693738 6.888558 3.133568 10.287192 6.728300 16 C 4.967974 6.462353 1.301272 8.865906 6.185767 17 C 6.454849 8.095335 2.300780 7.744556 7.708669 18 C 5.732435 7.613920 1.376304 6.844106 7.037344 19 C 8.875102 11.091631 6.465482 1.159261 9.984229 20 C 6.211035 8.284320 2.455643 5.378069 7.506467 21 C 7.213172 9.245022 3.729030 4.819456 8.466458 22 C 7.956910 10.070589 4.867340 3.501111 9.165557 23 C 7.822232 10.031964 5.070938 2.586498 9.002254 24 C 6.908614 9.155164 4.228778 3.502167 8.105170 25 C 6.045253 8.245291 2.849415 4.821269 7.313427 26 C 3.632382 4.166417 4.412011 11.316105 4.266779 27 C 4.012318 4.538961 5.170777 11.532294 4.476996 28 C 4.977532 4.960440 6.513289 12.857297 5.135862 29 C 5.566559 5.072354 7.180492 13.915872 5.588308 30 C 5.295731 4.731805 6.659309 13.745453 5.415151 31 C 4.379654 4.266372 5.336993 12.507550 4.775114 32 H 2.094259 2.144530 6.876224 10.879744 1.077355 33 H 3.224549 2.146541 6.090058 12.472462 3.140075 34 H 3.485809 5.403756 1.970503 8.147481 4.730769 35 H 5.066326 5.870419 3.315025 10.915242 6.009331 36 H 7.341710 8.952959 3.340348 7.705038 8.574198 37 H 7.604030 9.498328 4.074764 5.620174 8.837447 38 H 8.823270 10.887662 5.825358 3.481972 9.999552 39 H 7.091698 9.350290 4.862272 3.484480 8.222507 40 H 5.509740 7.694804 2.492164 5.633037 6.771677 41 H 3.961280 4.908530 4.923700 10.758065 4.542992 42 H 6.478369 5.758541 8.249021 14.924082 6.355001 43 H 6.050913 5.203935 7.413687 14.634337 6.075012 44 H 3.282402 3.901273 3.764694 10.637446 4.106548 45 H 2.613195 4.194676 2.693775 8.933687 3.810655 46 H 5.622785 7.070268 2.925506 9.532131 6.709254 47 H 6.653954 7.842345 3.442653 10.483810 7.719862 48 H 5.885561 6.796036 4.133432 11.228563 6.765424 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436322 1.547783 0.000000 14 C 4.696379 2.529180 1.560433 0.000000 15 C 5.865366 3.896806 2.549785 1.529047 0.000000 16 C 5.366273 2.891889 2.504235 1.499542 2.477738 17 C 7.055566 4.643971 4.773104 3.903977 4.683666 18 C 6.702919 4.263235 4.239923 3.656831 4.326623 19 C 10.730900 8.838388 8.884825 8.882448 9.191990 20 C 7.543676 5.242794 5.251825 4.913122 5.438543 21 C 8.526977 6.306720 6.508819 6.130939 6.726416 22 C 9.481653 7.379023 7.568511 7.321342 7.830208 23 C 9.563750 7.550164 7.588017 7.508990 7.869147 24 C 8.701036 6.691047 6.546010 6.559002 6.807617 25 C 7.655372 5.490843 5.291789 5.200810 5.507422 26 C 3.285400 2.527529 1.516868 2.516051 3.004685 27 C 4.012966 3.634663 2.525448 3.555497 3.569367 28 C 4.594272 4.770252 3.793312 4.696533 4.573524 29 C 4.610230 5.105790 4.333937 5.072113 5.081783 30 C 3.982735 4.384468 3.832074 4.406080 4.702689 31 C 3.267995 3.082675 2.547075 3.133268 3.707955 32 H 3.122399 4.452602 5.121443 6.637238 7.566271 33 H 1.077265 2.825045 3.696282 4.708097 5.894014 34 H 4.693612 2.632545 1.919702 2.485205 3.015901 35 H 4.637691 2.754617 2.157689 1.089726 2.154199 36 H 7.921219 5.584555 5.822975 4.937064 5.689258 37 H 8.699814 6.482678 6.813191 6.306009 7.011213 38 H 10.306152 8.250315 8.534674 8.253747 8.806869 39 H 9.006966 7.137768 6.876263 7.026590 7.142740 40 H 7.115735 4.987043 4.558885 4.567108 4.734437 41 H 4.517772 3.892140 2.721474 3.781400 3.656759 42 H 5.433606 6.152780 5.413272 6.115519 6.038222 43 H 4.441313 5.042812 4.676275 5.094425 5.453783 44 H 2.642314 1.086435 2.182589 2.664606 4.135037 45 H 3.274047 1.087406 2.157157 2.844982 4.211323 46 H 6.178742 4.173372 2.770777 2.157402 1.088295 47 H 6.753103 4.686828 3.498804 2.163998 1.088418 48 H 5.816561 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598630 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713987 3.015914 2.496426 3.708662 1.398727 22 C 5.964503 4.393016 3.763987 2.446815 2.417087 23 C 6.305803 5.195764 4.257615 1.427237 2.791573 24 C 5.520897 4.937782 3.753298 2.446975 2.417452 25 C 4.140234 3.760638 2.478907 3.709735 1.398107 26 C 3.835227 6.192166 5.724319 10.263400 6.737373 27 C 4.829023 7.189603 6.533418 10.541572 7.367424 28 C 6.072252 8.468131 7.877780 11.884952 8.743559 29 C 6.522444 8.910949 8.509079 12.905198 9.520549 30 C 5.828073 8.133093 7.910507 12.686973 9.048361 31 C 4.498946 6.780104 6.559994 11.430305 7.715594 32 H 7.054997 8.491511 7.722545 10.091724 8.026198 33 H 5.476284 7.188362 7.020938 11.444608 8.013692 34 H 2.477797 4.222196 3.211614 7.092535 3.809384 35 H 2.117408 4.259054 4.326420 9.774867 5.691086 36 H 3.478919 1.076091 2.207046 6.598469 2.933860 37 H 4.824922 2.719831 2.721746 4.570932 2.155494 38 H 6.851603 5.051567 4.634997 2.666802 3.396735 39 H 6.157435 5.875398 4.619373 2.667673 3.397083 40 H 3.755496 4.031172 2.676362 4.581131 2.144025 41 H 4.849689 7.105761 6.273068 9.809501 6.926050 42 H 7.579713 9.970715 9.581140 13.927792 10.589093 43 H 6.472938 8.681435 8.600560 13.558817 9.809221 44 H 3.045693 4.663160 4.600432 9.538705 5.745199 45 H 2.629420 3.927527 3.453227 7.856561 4.313497 46 H 2.745255 4.784261 4.142025 8.473455 5.015596 47 H 2.699371 4.527238 4.395818 9.380059 5.560170 48 H 3.427709 5.714055 5.375585 10.150999 6.475630 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782291 2.404397 1.382375 0.000000 26 C 8.015910 9.055266 9.003813 7.891230 6.680177 27 C 8.708983 9.622365 9.375601 8.147228 7.054307 28 C 10.085916 11.003947 10.739462 9.492780 8.420474 29 C 10.820847 11.835732 11.699298 10.512290 9.362625 30 C 10.278488 11.387193 11.411156 10.322173 9.090529 31 C 8.922165 10.050151 10.129322 9.089878 7.830300 32 H 8.945935 9.509473 9.230358 8.339572 7.699737 33 H 8.979004 10.029823 10.218223 9.385260 8.257444 34 H 5.153459 6.031268 5.848693 4.709236 3.525519 35 H 6.801674 8.063663 8.378198 7.512118 6.140203 36 H 2.910887 4.235712 5.266985 5.287552 4.292790 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290058 9.091656 8.712550 7.427746 6.432353 42 H 11.895516 12.901772 12.739634 11.533217 10.403165 43 H 10.988163 12.147123 12.256038 11.217126 9.955622 44 H 6.706043 7.876853 8.209124 7.450278 6.202376 45 H 5.305802 6.352959 6.569276 5.800814 4.634855 46 H 6.365125 7.340217 7.213010 6.060440 4.840768 47 H 6.750584 7.895007 8.042824 7.080935 5.780477 48 H 7.781872 8.869204 8.853067 7.736150 6.466581 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385750 1.380329 32 H 5.149623 5.149233 5.730191 6.281028 6.275891 33 H 3.380921 4.288228 4.715999 4.429880 3.545414 34 H 3.182047 3.591198 4.972926 5.854772 5.615181 35 H 2.708617 3.937672 4.875912 4.948123 4.036924 36 H 7.235135 8.258240 9.529978 9.937618 9.111300 37 H 8.323998 9.154089 10.513243 11.133277 10.468568 38 H 10.034914 10.648851 12.031294 12.830916 12.334186 39 H 8.109394 8.183253 9.480717 10.594533 10.544404 40 H 5.853427 6.107311 7.455463 8.452918 8.277081 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371301 2.159251 1.079847 44 H 2.896232 4.194360 5.172795 5.233394 4.260442 45 H 3.444035 4.433392 5.669204 6.124977 5.452127 46 H 3.360003 3.612947 4.718060 5.485956 5.324530 47 H 3.996495 4.612449 5.524008 5.913597 5.448413 48 H 2.664218 3.039705 3.796369 4.215546 3.950410 31 32 33 34 35 31 C 0.000000 32 H 5.733485 0.000000 33 H 2.923006 4.152120 0.000000 34 H 4.416674 5.373883 5.236180 0.000000 35 H 2.802294 7.008358 4.401451 3.493623 0.000000 36 H 7.761632 9.337885 8.024375 5.258286 5.199080 37 H 9.094281 9.389665 9.049143 5.699774 6.827044 38 H 10.982675 10.326604 10.833238 7.060556 8.936077 39 H 9.384636 8.349584 9.759151 4.970019 8.039360 40 H 7.073591 7.171832 7.730686 2.701215 5.585702 41 H 3.358152 5.069553 4.986169 3.153180 4.414158 42 H 3.376682 6.966398 5.203457 6.903964 5.945639 43 H 2.129215 6.955970 3.776902 6.532769 4.528225 44 H 2.969387 5.152375 2.546133 3.532449 2.452458 45 H 4.131318 4.677435 3.708982 2.391552 3.254601 46 H 4.352973 7.437633 6.384547 2.558644 3.053945 47 H 4.501067 8.581888 6.690657 3.844831 2.509811 48 H 3.199776 7.601567 5.768430 3.657285 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266491 0.000000 38 H 4.687849 2.450183 0.000000 39 H 6.302269 4.943056 4.290438 0.000000 40 H 4.766385 4.285162 4.942096 2.466783 0.000000 41 H 8.179011 8.846176 10.141880 7.359688 5.433491 42 H 10.992789 12.211362 13.901709 11.576821 9.474473 43 H 9.606766 11.093475 13.060338 11.493229 9.188460 44 H 5.523677 6.714015 8.682930 7.990017 5.784093 45 H 4.824706 5.494401 7.201978 6.325320 4.279365 46 H 5.801815 6.805596 8.361156 6.284909 3.967188 47 H 5.430303 6.940079 8.820103 7.494073 5.126249 48 H 6.718571 8.074004 9.858513 7.989550 5.623308 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653854 6.242866 4.712688 0.000000 45 H 4.477378 7.181870 6.118685 1.767529 0.000000 46 H 3.373985 6.437829 6.188007 4.650859 4.329036 47 H 4.722754 6.817267 6.074883 4.768519 4.904860 48 H 3.317557 5.104878 4.705938 4.427622 4.775498 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390043 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4044670230 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3646218742 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000011 -0.000008 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3070. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2383 612. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3070. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2042 1040. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000021 0.000004321 0.000001456 2 9 0.000002397 0.000003539 0.000001627 3 9 -0.000001726 -0.000001440 -0.000000826 4 8 -0.000000769 -0.000000961 -0.000000455 5 7 0.000003667 -0.000000864 0.000000277 6 7 0.000003629 -0.000002921 -0.000000305 7 7 0.000005754 -0.000002337 0.000000249 8 7 -0.000001188 0.000000874 0.000000106 9 7 -0.000003231 -0.000006327 -0.000002706 10 6 0.000004903 -0.000003577 -0.000000366 11 6 0.000005080 -0.000000630 0.000000690 12 6 0.000002435 0.000000432 0.000000593 13 6 0.000000279 0.000000723 0.000000246 14 6 -0.000000814 0.000002551 0.000000737 15 6 -0.000003019 0.000002786 0.000000404 16 6 -0.000000776 0.000002452 0.000000657 17 6 -0.000000337 0.000002912 0.000000924 18 6 -0.000001015 0.000001126 0.000000276 19 6 -0.000002948 -0.000004987 -0.000002314 20 6 -0.000001498 -0.000000425 -0.000000457 21 6 -0.000000942 -0.000000406 -0.000000282 22 6 -0.000001346 -0.000001924 -0.000000916 23 6 -0.000002391 -0.000003501 -0.000001593 24 6 -0.000002922 -0.000003579 -0.000001663 25 6 -0.000002432 -0.000002068 -0.000001120 26 6 0.000000269 0.000000913 0.000000325 27 6 -0.000000789 -0.000000369 -0.000000232 28 6 -0.000000770 -0.000000175 -0.000000162 29 6 0.000000291 0.000001241 0.000000460 30 6 0.000001333 0.000002494 0.000001136 31 6 0.000001391 0.000002252 0.000001013 32 1 0.000005149 -0.000005168 -0.000000840 33 1 0.000005436 0.000000784 0.000001247 34 1 -0.000001011 -0.000000923 -0.000000494 35 1 -0.000000007 0.000003793 0.000001299 36 1 -0.000000133 0.000003490 0.000001164 37 1 -0.000000184 0.000000823 0.000000244 38 1 -0.000001014 -0.000001837 -0.000000829 39 1 -0.000003688 -0.000004792 -0.000002292 40 1 -0.000002860 -0.000002097 -0.000001237 41 1 -0.000001567 -0.000001512 -0.000000802 42 1 0.000000271 0.000001338 0.000000500 43 1 0.000002191 0.000003632 0.000001622 44 1 0.000003185 0.000001842 0.000001197 45 1 0.000002383 -0.000000005 0.000000436 46 1 -0.000003812 0.000001502 -0.000000167 47 1 -0.000003771 0.000004053 0.000000711 48 1 -0.000003103 0.000002953 0.000000463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006327 RMS 0.000002236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000103 RMS 0.000000024 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 67 DE= 1.73D-11 DEPred=-3.31D-11 R=-5.22D-01 Trust test=-5.22D-01 RLast= 6.20D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00216 0.00262 0.00286 0.00345 0.00613 Eigenvalues --- 0.00861 0.01140 0.01377 0.01690 0.01789 Eigenvalues --- 0.01839 0.01886 0.01925 0.02109 0.02122 Eigenvalues --- 0.02183 0.02193 0.02227 0.02236 0.02242 Eigenvalues --- 0.02248 0.02257 0.02269 0.02279 0.02283 Eigenvalues --- 0.02298 0.02311 0.02320 0.02327 0.02537 Eigenvalues --- 0.02649 0.02726 0.02936 0.03861 0.04583 Eigenvalues --- 0.04981 0.05094 0.05376 0.05443 0.05626 Eigenvalues --- 0.05704 0.05886 0.06069 0.06512 0.06839 Eigenvalues --- 0.07471 0.07978 0.08297 0.09626 0.12806 Eigenvalues --- 0.15424 0.15663 0.15827 0.15903 0.15981 Eigenvalues --- 0.15999 0.16001 0.16003 0.16004 0.16009 Eigenvalues --- 0.16045 0.16074 0.16260 0.16828 0.17385 Eigenvalues --- 0.19050 0.19322 0.20743 0.22053 0.22177 Eigenvalues --- 0.22822 0.22946 0.23158 0.23891 0.23940 Eigenvalues --- 0.24446 0.24611 0.24678 0.24985 0.25000 Eigenvalues --- 0.25281 0.25580 0.25786 0.26115 0.27016 Eigenvalues --- 0.29478 0.29869 0.30845 0.31547 0.32394 Eigenvalues --- 0.33433 0.34261 0.34707 0.34950 0.35032 Eigenvalues --- 0.35092 0.35168 0.35319 0.35841 0.35946 Eigenvalues --- 0.35954 0.35990 0.36025 0.36091 0.36171 Eigenvalues --- 0.36387 0.36481 0.36575 0.36858 0.38086 Eigenvalues --- 0.39346 0.40647 0.41498 0.42430 0.42923 Eigenvalues --- 0.43248 0.43914 0.46106 0.46243 0.46707 Eigenvalues --- 0.47168 0.47525 0.47606 0.48106 0.48354 Eigenvalues --- 0.48839 0.49359 0.50162 0.52279 0.52801 Eigenvalues --- 0.53304 0.53756 0.54742 0.55893 0.60228 Eigenvalues --- 0.63701 0.67332 1.28670 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.32910974D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16109654D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002566 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 -0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 -0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 -0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 -0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 -0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 -0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 -0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 -0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 -0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 -0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 -0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 -0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 -0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85595 0.00000 0.00000 0.00000 0.00000 1.85596 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12652 0.00000 0.00000 0.00000 0.00000 2.12652 A5 2.23828 -0.00000 0.00000 -0.00000 -0.00000 2.23828 A6 1.78433 -0.00000 0.00000 -0.00000 -0.00000 1.78433 A7 1.78512 0.00000 0.00000 0.00000 0.00000 1.78512 A8 1.95843 0.00000 0.00000 -0.00000 -0.00000 1.95843 A9 2.01205 -0.00000 0.00000 0.00000 0.00000 2.01205 A10 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A11 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A12 1.92748 0.00000 0.00000 0.00000 0.00000 1.92748 A13 2.13866 -0.00000 0.00000 -0.00000 -0.00000 2.13866 A14 2.21698 -0.00000 0.00000 0.00000 0.00000 2.21698 A15 1.97194 0.00000 0.00000 0.00000 0.00000 1.97194 A16 1.87898 -0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.88470 -0.00000 0.00000 -0.00000 -0.00000 1.88470 A18 1.93174 -0.00000 0.00000 -0.00000 -0.00000 1.93174 A19 1.89592 -0.00000 0.00000 0.00000 0.00000 1.89592 A20 1.89888 0.00000 0.00000 -0.00000 -0.00000 1.89888 A21 1.91452 0.00000 0.00000 0.00000 0.00000 1.91452 A22 1.92787 0.00000 0.00000 0.00000 0.00000 1.92787 A23 1.86674 -0.00000 0.00000 0.00000 0.00000 1.86674 A24 1.90099 -0.00000 0.00000 -0.00000 -0.00000 1.90099 A25 1.93940 0.00000 0.00000 -0.00000 -0.00000 1.93940 A26 1.91438 0.00000 0.00000 0.00000 0.00000 1.91438 A27 1.94144 0.00000 0.00000 0.00000 0.00000 1.94144 A28 1.91691 -0.00000 0.00000 -0.00000 -0.00000 1.91691 A29 1.87947 -0.00000 0.00000 -0.00000 -0.00000 1.87947 A30 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A31 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A32 1.89700 0.00000 0.00000 0.00000 0.00000 1.89700 A33 1.91786 -0.00000 0.00000 0.00000 0.00000 1.91786 A34 1.92685 0.00000 0.00000 -0.00000 -0.00000 1.92685 A35 1.92851 0.00000 0.00000 -0.00000 -0.00000 1.92851 A36 1.89886 -0.00000 0.00000 -0.00000 -0.00000 1.89886 A37 1.89673 -0.00000 0.00000 -0.00000 -0.00000 1.89673 A38 1.89439 -0.00000 0.00000 0.00000 0.00000 1.89439 A39 1.98566 -0.00000 0.00000 0.00000 0.00000 1.98566 A40 2.14989 0.00000 0.00000 0.00000 0.00000 2.14989 A41 2.14761 0.00000 0.00000 -0.00000 -0.00000 2.14761 A42 1.92937 0.00000 0.00000 -0.00000 -0.00000 1.92937 A43 2.10588 -0.00000 0.00000 0.00000 0.00000 2.10589 A44 2.24780 -0.00000 0.00000 -0.00000 -0.00000 2.24779 A45 1.98937 -0.00000 0.00000 0.00000 0.00000 1.98937 A46 2.08545 -0.00000 0.00000 -0.00000 -0.00000 2.08545 A47 2.20833 0.00000 0.00000 -0.00000 -0.00000 2.20833 A48 2.11579 0.00000 0.00000 -0.00000 -0.00000 2.11579 A49 2.09186 0.00000 0.00000 -0.00000 -0.00000 2.09186 A50 2.07553 -0.00000 0.00000 0.00000 0.00000 2.07553 A51 2.10838 -0.00000 0.00000 -0.00000 -0.00000 2.10838 A52 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A53 2.07639 0.00000 0.00000 0.00000 0.00000 2.07639 A54 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A55 2.10031 -0.00000 0.00000 0.00000 0.00000 2.10031 A56 2.09266 0.00000 0.00000 0.00000 0.00000 2.09266 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09549 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.12099 A78 2.07770 -0.00000 0.00000 -0.00000 -0.00000 2.07770 A79 2.12204 -0.00000 0.00000 -0.00000 -0.00000 2.12204 A80 2.08344 0.00000 0.00000 0.00000 0.00000 2.08344 A81 2.07417 -0.00000 0.00000 0.00000 0.00000 2.07417 A82 2.05734 -0.00000 0.00000 -0.00000 -0.00000 2.05734 A83 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A84 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00036 0.00000 0.00000 0.00000 0.00000 0.00037 D2 3.13329 0.00000 0.00000 0.00001 0.00001 3.13329 D3 0.00539 -0.00000 0.00000 -0.00000 -0.00000 0.00539 D4 -3.11981 -0.00000 0.00000 0.00000 0.00000 -3.11981 D5 1.23305 -0.00000 0.00000 0.00000 0.00000 1.23305 D6 -0.86260 0.00000 0.00000 0.00000 0.00000 -0.86259 D7 -2.94505 -0.00000 0.00000 0.00000 0.00000 -2.94505 D8 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D9 3.07635 0.00000 0.00000 0.00000 0.00000 3.07635 D10 -0.00823 -0.00000 0.00000 -0.00000 -0.00000 -0.00823 D11 -3.13780 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0.00000 0.00000 -0.00300 D121 3.12212 -0.00000 0.00000 -0.00000 -0.00000 3.12212 D122 0.00185 -0.00000 0.00000 -0.00000 -0.00000 0.00185 D123 -0.01631 -0.00000 0.00000 -0.00000 -0.00000 -0.01631 D124 -3.13658 -0.00000 0.00000 -0.00000 -0.00000 -3.13658 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=-7.284274D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901832 8.101487 6.704206 2 9 0 -1.704631 11.027355 3.033237 3 9 0 2.317934 9.179447 -0.077766 4 8 0 1.178731 8.316914 4.486454 5 7 0 1.080387 11.284866 4.982751 6 7 0 2.362974 11.070296 5.339877 7 7 0 2.165361 13.019817 4.214707 8 7 0 -0.479052 7.325822 6.511559 9 7 0 3.573583 4.012747 12.031487 10 6 0 2.969488 12.137824 4.858370 11 6 0 0.983818 12.443675 4.310756 12 6 0 0.046617 10.313051 5.239230 13 6 0 0.063799 9.133623 4.237089 14 6 0 -1.256562 8.316969 4.394167 15 6 0 -1.258377 7.086937 3.485870 16 6 0 -1.425890 7.893479 5.822666 17 6 0 -2.170075 7.374672 8.070933 18 6 0 -0.876428 7.028216 7.795200 19 6 0 2.818872 4.523969 11.315283 20 6 0 0.069652 6.386335 8.713029 21 6 0 -0.205979 6.278606 10.080090 22 6 0 0.689051 5.667159 10.935963 23 6 0 1.889058 5.153203 10.434082 24 6 0 2.177845 5.258744 9.070984 25 6 0 1.273018 5.869913 8.223211 26 6 0 0.190198 9.631058 2.809689 27 6 0 1.219921 9.176786 1.992227 28 6 0 1.314266 9.633882 0.690923 29 6 0 0.417208 10.536732 0.151823 30 6 0 -0.612059 11.000279 0.959345 31 6 0 -0.703515 10.541394 2.257947 32 1 0 4.029038 12.287963 4.982891 33 1 0 0.047246 12.817216 3.931548 34 1 0 1.001548 7.861365 5.326696 35 1 0 -2.084778 8.971386 4.123431 36 1 0 -2.727145 7.231311 8.980379 37 1 0 -1.121307 6.686818 10.484322 38 1 0 0.469774 5.590355 11.990852 39 1 0 3.104849 4.860906 8.684472 40 1 0 1.489998 5.946556 7.168344 41 1 0 1.939331 8.473087 2.379001 42 1 0 0.526712 10.868999 -0.869544 43 1 0 -1.338843 11.711811 0.596610 44 1 0 -0.907944 10.830794 5.206119 45 1 0 0.197112 9.919353 6.241629 46 1 0 -0.405998 6.452277 3.720481 47 1 0 -2.172314 6.512826 3.626474 48 1 0 -1.194014 7.384730 2.440862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844586 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649282 4.215697 4.782662 0.000000 5 N 5.381020 3.409288 5.618998 3.010768 0.000000 6 N 6.196242 4.676307 5.738309 3.116388 1.348558 7 N 7.487592 4.510279 5.761687 4.812960 2.185662 8 N 2.551202 5.225143 7.394475 2.798492 4.521408 9 N 9.328919 12.571109 13.225182 9.010477 10.429977 10 C 7.360131 5.139226 5.791541 4.236093 2.076466 11 C 6.299324 3.296328 5.629758 4.135096 1.343035 12 C 3.966172 2.905771 5.891891 2.415143 1.441834 13 C 3.993362 2.857066 4.868387 1.404375 2.493453 14 C 2.844227 3.065794 5.789566 2.437040 3.823110 15 C 3.753391 3.991355 5.465171 2.907491 5.033198 16 C 1.731700 4.204735 7.105282 2.957839 4.299812 17 C 1.712212 6.239961 9.476324 4.995078 5.949116 18 C 2.538590 6.273383 8.764436 4.102709 5.464253 19 C 8.172339 11.460733 12.317709 7.981816 9.425127 20 C 3.975781 7.546336 9.493909 4.777146 6.239564 21 C 4.689042 8.628715 10.861264 6.112355 7.259494 22 C 6.060377 9.844516 11.674401 6.989789 8.194663 23 C 6.749591 10.109044 11.264702 6.774061 8.244285 24 C 6.283785 9.208957 9.954455 5.600763 7.364252 25 C 4.971587 7.899458 8.997282 4.467668 6.313431 26 C 5.202644 2.364317 3.615052 2.348555 2.872232 27 C 6.351997 3.614043 2.343183 2.638607 3.661517 28 C 7.502219 4.067178 1.343407 4.019805 4.604371 29 C 7.738228 3.611850 2.346847 4.929152 4.933293 30 C 6.830043 2.344242 3.602206 4.779945 4.374147 31 C 5.527655 1.356269 4.054578 3.668433 3.340601 32 H 8.278071 6.185891 6.180696 4.913240 3.114602 33 H 6.214724 2.660759 5.870603 4.673425 2.126148 34 H 4.146272 4.754666 5.716504 0.972072 3.441638 35 H 2.843361 2.357974 6.089107 3.348225 4.013588 36 H 2.443090 7.129094 10.549789 6.052252 6.849061 37 H 4.411444 8.642870 11.384168 6.627353 7.500452 38 H 6.754416 10.701769 12.725910 8.015779 9.050623 39 H 7.106549 9.648453 9.800298 5.768645 7.685599 40 H 4.913992 7.288298 7.977667 3.592773 5.782919 41 H 6.502488 4.497862 2.584180 2.245944 3.927264 42 H 8.762176 4.498407 2.586498 5.968667 5.893120 43 H 7.264991 2.557231 4.498852 5.744075 5.027245 44 H 3.697158 2.322663 6.407236 3.345403 2.051715 45 H 3.622440 3.890769 6.706720 2.571386 2.056593 46 H 4.225127 4.805214 5.411464 2.564167 5.211197 47 H 3.539558 4.577295 6.402702 3.901769 5.932278 48 H 4.648277 3.725634 4.679559 3.268536 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844692 6.685061 0.000000 9 N 9.800624 12.008850 7.607228 0.000000 10 C 1.318834 1.356036 6.146611 10.855203 0.000000 11 C 2.201665 1.318032 5.759857 11.721652 2.082381 12 C 2.439070 3.586825 3.289177 9.913026 3.466703 13 C 3.202038 4.418095 2.955681 9.964668 4.225428 14 C 4.645021 5.818810 2.463786 10.009260 5.716110 15 C 5.693740 6.888560 3.133562 10.287179 6.728303 16 C 4.967972 6.462350 1.301272 8.865905 6.185764 17 C 6.454831 8.095317 2.300780 7.744555 7.708650 18 C 5.732430 7.613915 1.376303 6.844105 7.037339 19 C 8.875118 11.091650 6.465481 1.159261 9.984248 20 C 6.211036 8.284322 2.455642 5.378069 7.506469 21 C 7.213144 9.244994 3.729028 4.819456 8.466428 22 C 7.956889 10.070569 4.867338 3.501110 9.165535 23 C 7.822244 10.031978 5.070937 2.586498 9.002268 24 C 6.908659 9.155209 4.228779 3.502166 8.105218 25 C 6.045297 8.245333 2.849416 4.821269 7.313473 26 C 3.632384 4.166417 4.412012 11.316107 4.266781 27 C 4.012320 4.538961 5.170778 11.532293 4.476998 28 C 4.977534 4.960440 6.513289 12.857296 5.135864 29 C 5.566561 5.072354 7.180493 13.915873 5.588310 30 C 5.295733 4.731805 6.659310 13.745455 5.415153 31 C 4.379656 4.266373 5.336994 12.507553 4.775116 32 H 2.094259 2.144530 6.876230 10.879768 1.077355 33 H 3.224549 2.146541 6.090062 12.472480 3.140075 34 H 3.485813 5.403759 1.970504 8.147481 4.730773 35 H 5.066326 5.870418 3.315025 10.915242 6.009332 36 H 7.341687 8.952936 3.340348 7.705036 8.574174 37 H 7.603974 9.498271 4.074759 5.620175 8.837387 38 H 8.823232 10.887624 5.825355 3.481972 9.999511 39 H 7.091771 9.350362 4.862274 3.484480 8.222586 40 H 5.509818 7.694876 2.492167 5.633037 6.771756 41 H 3.961282 4.908529 4.923701 10.758062 4.542993 42 H 6.478371 5.758541 8.249021 14.924082 6.355003 43 H 6.050915 5.203936 7.413687 14.634341 6.075014 44 H 3.282402 3.901272 3.764699 10.637458 4.106548 45 H 2.613195 4.194676 2.693782 8.933700 3.810655 46 H 5.622788 7.070271 2.925497 9.532114 6.709258 47 H 6.653956 7.842346 3.442646 10.483795 7.719864 48 H 5.885562 6.796038 4.133426 11.228550 6.765426 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436322 1.547783 0.000000 14 C 4.696378 2.529180 1.560433 0.000000 15 C 5.865366 3.896805 2.549785 1.529047 0.000000 16 C 5.366270 2.891886 2.504234 1.499542 2.477739 17 C 7.055549 4.643957 4.773098 3.903977 4.683672 18 C 6.702915 4.263231 4.239920 3.656831 4.326622 19 C 10.730916 8.838398 8.884828 8.882446 9.191978 20 C 7.543678 5.242795 5.251825 4.913120 5.438538 21 C 8.526953 6.306701 6.508807 6.130936 6.726417 22 C 9.481636 7.379011 7.568502 7.321338 7.830206 23 C 9.563763 7.550172 7.588019 7.508988 7.869137 24 C 8.701075 6.691076 6.546024 6.559002 6.807600 25 C 7.655410 5.490872 5.291804 5.200811 5.507405 26 C 3.285400 2.527529 1.516868 2.516052 3.004687 27 C 4.012965 3.634663 2.525448 3.555499 3.569370 28 C 4.594271 4.770252 3.793312 4.696534 4.573527 29 C 4.610229 5.105790 4.333937 5.072114 5.081785 30 C 3.982735 4.384468 3.832074 4.406080 4.702691 31 C 3.267995 3.082676 2.547075 3.133268 3.707956 32 H 3.122398 4.452602 5.121445 6.637240 7.566274 33 H 1.077265 2.825045 3.696280 4.708095 5.894012 34 H 4.693614 2.632548 1.919702 2.485205 3.015898 35 H 4.637690 2.754617 2.157690 1.089726 2.154199 36 H 7.921197 5.584538 5.822968 4.937065 5.689266 37 H 8.699763 6.482639 6.813168 6.306003 7.011221 38 H 10.306120 8.250291 8.534659 8.253743 8.806871 39 H 9.007027 7.137812 6.876286 7.026591 7.142717 40 H 7.115798 4.987094 4.558914 4.567111 4.734411 41 H 4.517771 3.892139 2.721474 3.781402 3.656762 42 H 5.433605 6.152779 5.413272 6.115519 6.038225 43 H 4.441313 5.042812 4.676274 5.094425 5.453784 44 H 2.642314 1.086435 2.182589 2.664605 4.135036 45 H 3.274047 1.087406 2.157157 2.844981 4.211322 46 H 6.178743 4.173372 2.770778 2.157402 1.088295 47 H 6.753102 4.686827 3.498805 2.163998 1.088418 48 H 5.816561 4.236165 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598629 5.684846 0.000000 20 C 3.586408 2.530903 1.466113 4.218808 0.000000 21 C 4.713985 3.015916 2.496426 3.708662 1.398727 22 C 5.964502 4.393017 3.763986 2.446815 2.417086 23 C 6.305802 5.195763 4.257614 1.427237 2.791572 24 C 5.520897 4.937779 3.753298 2.446974 2.417452 25 C 4.140234 3.760635 2.478906 3.709735 1.398107 26 C 3.835226 6.192161 5.724317 10.263401 6.737372 27 C 4.829023 7.189600 6.533417 10.541571 7.367423 28 C 6.072252 8.468129 7.877778 11.884951 8.743558 29 C 6.522443 8.910946 8.509077 12.905199 9.520548 30 C 5.828072 8.133088 7.910505 12.686975 9.048360 31 C 4.498945 6.780098 6.559992 11.430308 7.715593 32 H 7.054995 8.491491 7.722539 10.091744 8.026199 33 H 5.476280 7.188345 7.020934 11.444623 8.013694 34 H 2.477796 4.222191 3.211611 7.092535 3.809383 35 H 2.117408 4.259054 4.326420 9.774867 5.691086 36 H 3.478919 1.076091 2.207045 6.598468 2.933859 37 H 4.824918 2.719835 2.721745 4.570932 2.155494 38 H 6.851601 5.051569 4.634997 2.666802 3.396734 39 H 6.157436 5.875395 4.619372 2.667672 3.397083 40 H 3.755497 4.031168 2.676361 4.581131 2.144024 41 H 4.849690 7.105760 6.273067 9.809498 6.926048 42 H 7.579713 9.970712 9.581138 13.927792 10.589092 43 H 6.472936 8.681429 8.600557 13.558820 9.809220 44 H 3.045689 4.663144 4.600428 9.538715 5.745201 45 H 2.629416 3.927509 3.453222 7.856573 4.313499 46 H 2.745255 4.784267 4.142022 8.473439 5.015588 47 H 2.699373 4.527250 4.395819 9.380046 5.560166 48 H 3.427709 5.714061 5.375583 10.150987 6.475624 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398588 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015899 9.055257 9.003814 7.891241 6.680190 27 C 8.708971 9.622355 9.375600 8.147238 7.054318 28 C 10.085905 11.003937 10.739460 9.492788 8.420483 29 C 10.820837 11.835722 11.699298 10.512300 9.362635 30 C 10.278477 11.387184 11.411158 10.322184 9.090540 31 C 8.922154 10.050143 10.129324 9.089890 7.830313 32 H 8.945903 9.509449 9.230373 8.339624 7.699785 33 H 8.978983 10.029809 10.218234 9.385295 8.257477 34 H 5.153447 6.031258 5.848693 4.709247 3.525533 35 H 6.801672 8.063661 8.378198 7.512121 6.140206 36 H 2.910892 4.235714 5.266983 5.287548 4.292786 37 H 1.080678 2.126284 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861934 3.384332 2.136881 1.079676 41 H 8.290047 9.091646 8.712547 7.427754 6.432362 42 H 11.895505 12.901763 12.739633 11.533226 10.403174 43 H 10.988153 12.147114 12.256040 11.217138 9.955633 44 H 6.706026 7.876842 8.209133 7.450304 6.202402 45 H 5.305780 6.352946 6.569286 5.800847 4.634890 46 H 6.365124 7.340213 7.212996 6.060417 4.840746 47 H 6.750592 7.895010 8.042813 7.080911 5.780453 48 H 7.781872 8.869200 8.853056 7.736134 6.466566 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385749 1.380328 32 H 5.149625 5.149236 5.730194 6.281031 6.275894 33 H 3.380918 4.288224 4.715995 4.429876 3.545411 34 H 3.182047 3.591198 4.972926 5.854772 5.615181 35 H 2.708617 3.937672 4.875912 4.948123 4.036923 36 H 7.235129 8.258237 9.529975 9.937614 9.111295 37 H 8.323977 9.154069 10.513224 11.133257 10.468547 38 H 10.034899 10.648836 12.031278 12.830901 12.334171 39 H 8.109415 8.183271 9.480733 10.594551 10.544424 40 H 5.853452 6.107333 7.455484 8.452938 8.277102 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371301 2.159251 1.079847 44 H 2.896232 4.194360 5.172795 5.233394 4.260441 45 H 3.444035 4.433392 5.669203 6.124977 5.452127 46 H 3.360006 3.612952 4.718065 5.485960 5.324533 47 H 3.996495 4.612451 5.524011 5.913599 5.448413 48 H 2.664219 3.039707 3.796372 4.215549 3.950412 31 32 33 34 35 31 C 0.000000 32 H 5.733487 0.000000 33 H 2.923003 4.152120 0.000000 34 H 4.416674 5.373887 5.236181 0.000000 35 H 2.802293 7.008359 4.401449 3.493623 0.000000 36 H 7.761625 9.337861 8.024355 5.258281 5.199080 37 H 9.094260 9.389602 9.049097 5.699753 6.827039 38 H 10.982660 10.326559 10.833209 7.060541 8.936074 39 H 9.384657 8.349670 9.759205 4.970039 8.039363 40 H 7.073615 7.171916 7.730741 2.701249 5.585706 41 H 3.358151 5.069556 4.986166 3.153180 4.414159 42 H 3.376682 6.966401 5.203453 6.903964 5.945639 43 H 2.129215 6.955973 3.776900 6.532769 4.528224 44 H 2.969387 5.152374 2.546132 3.532451 2.452457 45 H 4.131318 4.677434 3.708982 2.391555 3.254601 46 H 4.352976 7.437637 6.384546 2.558640 3.053945 47 H 4.501067 8.581890 6.690654 3.844829 2.509811 48 H 3.199777 7.601570 5.768429 3.657281 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266502 0.000000 38 H 4.687854 2.450184 0.000000 39 H 6.302264 4.943056 4.290438 0.000000 40 H 4.766378 4.285162 4.942096 2.466784 0.000000 41 H 8.179010 8.846157 10.141864 7.359704 5.433513 42 H 10.992786 12.211342 13.901694 11.576838 9.474492 43 H 9.606760 11.093454 13.060324 11.493250 9.188481 44 H 5.523659 6.713978 8.682909 7.990057 5.784137 45 H 4.824686 5.494356 7.201952 6.325369 4.279424 46 H 5.801822 6.805602 8.361155 6.284880 3.967154 47 H 5.430318 6.940098 8.820113 7.494039 5.126210 48 H 6.718579 8.074008 9.858512 7.989528 5.623286 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653854 6.242866 4.712688 0.000000 45 H 4.477378 7.181870 6.118685 1.767529 0.000000 46 H 3.373990 6.437834 6.188010 4.650858 4.329035 47 H 4.722758 6.817270 6.074883 4.768518 4.904859 48 H 3.317559 5.104881 4.705940 4.427622 4.775497 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390045 0.0703933 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4045828627 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3647377116 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000011 0.000009 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2910. Iteration 1 A*A^-1 deviation from orthogonality is 4.65D-15 for 3556 3308. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 1366 31. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000002 0.000004323 0.000001518 2 9 0.000002419 0.000003541 0.000001620 3 9 -0.000001767 -0.000001429 -0.000000799 4 8 -0.000000701 -0.000000975 -0.000000473 5 7 0.000003775 -0.000001064 0.000000364 6 7 0.000003514 -0.000002790 -0.000000333 7 7 0.000005994 -0.000002271 0.000000283 8 7 -0.000001238 0.000000964 -0.000000036 9 7 -0.000003298 -0.000006276 -0.000002760 10 6 0.000004833 -0.000003620 -0.000000410 11 6 0.000005003 -0.000000736 0.000000689 12 6 0.000002472 0.000000493 0.000000589 13 6 0.000000160 0.000000679 0.000000306 14 6 -0.000000806 0.000002552 0.000000724 15 6 -0.000003023 0.000002826 0.000000435 16 6 -0.000000602 0.000002340 0.000000797 17 6 -0.000000497 0.000002917 0.000000926 18 6 -0.000000976 0.000001181 0.000000188 19 6 -0.000002786 -0.000005095 -0.000002183 20 6 -0.000001428 -0.000000499 -0.000000359 21 6 -0.000000996 -0.000000388 -0.000000302 22 6 -0.000001513 -0.000001879 -0.000000926 23 6 -0.000002344 -0.000003521 -0.000001600 24 6 -0.000002901 -0.000003527 -0.000001764 25 6 -0.000002459 -0.000002034 -0.000001176 26 6 0.000000359 0.000000825 0.000000420 27 6 -0.000000680 -0.000000435 -0.000000284 28 6 -0.000000740 -0.000000191 -0.000000187 29 6 0.000000330 0.000001226 0.000000437 30 6 0.000001344 0.000002524 0.000001064 31 6 0.000001182 0.000002405 0.000001036 32 1 0.000005149 -0.000005161 -0.000000852 33 1 0.000005340 0.000000859 0.000001221 34 1 -0.000001029 -0.000000934 -0.000000496 35 1 -0.000000025 0.000003800 0.000001285 36 1 -0.000000136 0.000003490 0.000001167 37 1 -0.000000164 0.000000766 0.000000238 38 1 -0.000001028 -0.000001869 -0.000000780 39 1 -0.000003648 -0.000004777 -0.000002292 40 1 -0.000002843 -0.000002073 -0.000001209 41 1 -0.000001589 -0.000001502 -0.000000802 42 1 0.000000266 0.000001337 0.000000505 43 1 0.000002192 0.000003630 0.000001634 44 1 0.000003153 0.000001863 0.000001191 45 1 0.000002395 -0.000000011 0.000000409 46 1 -0.000003799 0.000001503 -0.000000161 47 1 -0.000003762 0.000004059 0.000000710 48 1 -0.000003099 0.000002952 0.000000428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006276 RMS 0.000002235 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 0.000000037 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 68 DE= -4.46D-11 DEPred=-7.28D-12 R= 6.12D+00 Trust test= 6.12D+00 RLast= 6.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00212 0.00237 0.00291 0.00342 0.00612 Eigenvalues --- 0.00860 0.01138 0.01375 0.01690 0.01791 Eigenvalues --- 0.01840 0.01886 0.01924 0.02109 0.02123 Eigenvalues --- 0.02183 0.02193 0.02227 0.02237 0.02243 Eigenvalues --- 0.02249 0.02257 0.02269 0.02280 0.02284 Eigenvalues --- 0.02298 0.02311 0.02319 0.02325 0.02539 Eigenvalues --- 0.02650 0.02733 0.02930 0.03869 0.04594 Eigenvalues --- 0.04977 0.05124 0.05374 0.05449 0.05624 Eigenvalues --- 0.05705 0.05889 0.06121 0.06512 0.06883 Eigenvalues --- 0.07477 0.08152 0.08353 0.09627 0.12811 Eigenvalues --- 0.15455 0.15676 0.15829 0.15903 0.15980 Eigenvalues --- 0.15999 0.16001 0.16003 0.16003 0.16008 Eigenvalues --- 0.16050 0.16081 0.16245 0.16870 0.17381 Eigenvalues --- 0.19044 0.19327 0.20648 0.22052 0.22168 Eigenvalues --- 0.22845 0.22920 0.23156 0.23886 0.23931 Eigenvalues --- 0.24394 0.24607 0.24673 0.24984 0.25003 Eigenvalues --- 0.25284 0.25564 0.25810 0.26137 0.27001 Eigenvalues --- 0.29515 0.29887 0.30870 0.31579 0.32422 Eigenvalues --- 0.33409 0.34265 0.34738 0.34951 0.35032 Eigenvalues --- 0.35099 0.35185 0.35324 0.35840 0.35945 Eigenvalues --- 0.35953 0.35990 0.36024 0.36093 0.36165 Eigenvalues --- 0.36390 0.36480 0.36562 0.36827 0.38091 Eigenvalues --- 0.39341 0.40667 0.41527 0.42435 0.42924 Eigenvalues --- 0.43288 0.43952 0.46107 0.46220 0.46738 Eigenvalues --- 0.47211 0.47552 0.47606 0.48123 0.48389 Eigenvalues --- 0.48840 0.49338 0.50215 0.52107 0.52838 Eigenvalues --- 0.53310 0.53754 0.54751 0.55891 0.60225 Eigenvalues --- 0.63777 0.67296 1.28709 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-2.61946934D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12334790D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003796 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 -0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 -0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65388 R6 1.83695 0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 -0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 -0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 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2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 -0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 -0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 -0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 -0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85596 -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 0.000238 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.423087D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901845 8.101464 6.704201 2 9 0 -1.704621 11.027371 3.033246 3 9 0 2.317912 9.179429 -0.077777 4 8 0 1.178724 8.316904 4.486448 5 7 0 1.080406 11.284855 4.982748 6 7 0 2.362994 11.070273 5.339865 7 7 0 2.165391 13.019798 4.214700 8 7 0 -0.479054 7.325832 6.511564 9 7 0 3.573595 4.012783 12.031499 10 6 0 2.969514 12.137796 4.858356 11 6 0 0.983844 12.443667 4.310756 12 6 0 0.046629 10.313049 5.239231 13 6 0 0.063797 9.133622 4.237089 14 6 0 -1.256568 8.316977 4.394171 15 6 0 -1.258398 7.086949 3.485870 16 6 0 -1.425895 7.893482 5.822669 17 6 0 -2.170088 7.374647 8.070926 18 6 0 -0.876435 7.028210 7.795200 19 6 0 2.818881 4.523997 11.315292 20 6 0 0.069648 6.386336 8.713030 21 6 0 -0.206012 6.278550 10.080082 22 6 0 0.689023 5.667112 10.935956 23 6 0 1.889063 5.153222 10.434089 24 6 0 2.177879 5.258819 9.071002 25 6 0 1.273047 5.869978 8.223226 26 6 0 0.190194 9.631057 2.809689 27 6 0 1.219909 9.176777 1.992221 28 6 0 1.314252 9.633873 0.690917 29 6 0 0.417200 10.536732 0.151822 30 6 0 -0.612060 11.000287 0.959349 31 6 0 -0.703513 10.541402 2.257952 32 1 0 4.029066 12.287925 4.982870 33 1 0 0.047272 12.817218 3.931555 34 1 0 1.001543 7.861359 5.326692 35 1 0 -2.084782 8.971402 4.123442 36 1 0 -2.727162 7.231276 8.980368 37 1 0 -1.121367 6.686708 10.484305 38 1 0 0.469722 5.590264 11.990837 39 1 0 3.104909 4.861032 8.684498 40 1 0 1.490051 5.946663 7.168367 41 1 0 1.939314 8.473070 2.378991 42 1 0 0.526702 10.868998 -0.869545 43 1 0 -1.338839 11.711827 0.596619 44 1 0 -0.907928 10.830800 5.206125 45 1 0 0.197126 9.919348 6.241629 46 1 0 -0.406020 6.452284 3.720472 47 1 0 -2.172337 6.512842 3.626479 48 1 0 -1.194041 7.384745 2.440862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844603 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649289 4.215698 4.782661 0.000000 5 N 5.381050 3.409286 5.618999 3.010767 0.000000 6 N 6.196271 4.676304 5.738306 3.116386 1.348558 7 N 7.487624 4.510277 5.761688 4.812960 2.185662 8 N 2.551202 5.225141 7.394474 2.798490 4.521400 9 N 9.328920 12.571100 13.225185 9.010475 10.429953 10 C 7.360162 5.139223 5.791539 4.236091 2.076466 11 C 6.299356 3.296327 5.629761 4.135096 1.343035 12 C 3.966200 2.905771 5.891892 2.415144 1.441834 13 C 3.993373 2.857066 4.868387 1.404375 2.493452 14 C 2.844226 3.065796 5.789564 2.437040 3.823110 15 C 3.753375 3.991355 5.465166 2.907491 5.033196 16 C 1.731700 4.204739 7.105280 2.957839 4.299817 17 C 1.712212 6.239974 9.476325 4.995085 5.949141 18 C 2.538591 6.273387 8.764437 4.102712 5.464260 19 C 8.172340 11.460725 12.317712 7.981815 9.425105 20 C 3.975781 7.546336 9.493911 4.777148 6.239562 21 C 4.689042 8.628733 10.861279 6.112375 7.259530 22 C 6.060376 9.844528 11.674415 6.989805 8.194688 23 C 6.749592 10.109038 11.264704 6.774060 8.244269 24 C 6.283787 9.208935 9.954443 5.600744 7.364196 25 C 4.971589 7.899437 8.997269 4.467646 6.313375 26 C 5.202652 2.364317 3.615052 2.348555 2.872231 27 C 6.352000 3.614043 2.343183 2.638606 3.661517 28 C 7.502222 4.067178 1.343407 4.019804 4.604371 29 C 7.738233 3.611850 2.346847 4.929151 4.933293 30 C 6.830052 2.344243 3.602206 4.779945 4.374146 31 C 5.527666 1.356269 4.054578 3.668433 3.340599 32 H 8.278102 6.185887 6.180691 4.913237 3.114602 33 H 6.214756 2.660760 5.870610 4.673427 2.126149 34 H 4.146278 4.754666 5.716504 0.972072 3.441633 35 H 2.843361 2.357977 6.089107 3.348225 4.013588 36 H 2.443088 7.129108 10.549790 6.052260 6.849091 37 H 4.411443 8.642906 11.384194 6.627387 7.500527 38 H 6.754415 10.701791 12.725932 8.015804 9.050670 39 H 7.106551 9.648418 9.800274 5.768610 7.685510 40 H 4.913997 7.288260 7.977639 3.592722 5.782822 41 H 6.502489 4.497863 2.584180 2.245943 3.927264 42 H 8.762181 4.498407 2.586498 5.968666 5.893119 43 H 7.265003 2.557231 4.498852 5.744074 5.027243 44 H 3.697190 2.322662 6.407236 3.345404 2.051715 45 H 3.622471 3.890768 6.706721 2.571386 2.056593 46 H 4.225113 4.805212 5.411452 2.564164 5.211195 47 H 3.539531 4.577298 6.402697 3.901768 5.932277 48 H 4.648262 3.725632 4.679556 3.268540 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844683 6.685053 0.000000 9 N 9.800596 12.008818 7.607230 0.000000 10 C 1.318834 1.356036 6.146602 10.855171 0.000000 11 C 2.201665 1.318032 5.759849 11.721624 2.082381 12 C 2.439070 3.586825 3.289170 9.913008 3.466703 13 C 3.202036 4.418095 2.955678 9.964663 4.225426 14 C 4.645019 5.818810 2.463787 10.009263 5.716109 15 C 5.693738 6.888558 3.133571 10.287197 6.728300 16 C 4.967975 6.462354 1.301272 8.865906 6.185768 17 C 6.454857 8.095344 2.300780 7.744557 7.708678 18 C 5.732438 7.613923 1.376304 6.844106 7.037347 19 C 8.875094 11.091623 6.465482 1.159261 9.984220 20 C 6.211034 8.284319 2.455643 5.378069 7.506466 21 C 7.213187 9.245036 3.729031 4.819456 8.466473 22 C 7.956920 10.070599 4.867341 3.501110 9.165568 23 C 7.822226 10.031958 5.070938 2.586497 9.002247 24 C 6.908592 9.155142 4.228778 3.502167 8.105147 25 C 6.045232 8.245271 2.849414 4.821269 7.313406 26 C 3.632381 4.166417 4.412011 11.316103 4.266778 27 C 4.012317 4.538961 5.170777 11.532292 4.476995 28 C 4.977531 4.960441 6.513288 12.857296 5.135861 29 C 5.566558 5.072354 7.180492 13.915871 5.588307 30 C 5.295730 4.731804 6.659309 13.745450 5.415150 31 C 4.379653 4.266372 5.336992 12.507547 4.775113 32 H 2.094259 2.144530 6.876221 10.879733 1.077355 33 H 3.224549 2.146541 6.090056 12.472454 3.140075 34 H 3.485807 5.403755 1.970502 8.147480 4.730768 35 H 5.066325 5.870419 3.315025 10.915241 6.009331 36 H 7.341720 8.952970 3.340348 7.705040 8.574209 37 H 7.604057 9.498356 4.074766 5.620174 8.837476 38 H 8.823288 10.887681 5.825359 3.481972 9.999572 39 H 7.091663 9.350255 4.862270 3.484481 8.222469 40 H 5.509703 7.694769 2.492162 5.633037 6.771639 41 H 3.961280 4.908531 4.923700 10.758064 4.542992 42 H 6.478368 5.758541 8.249020 14.924080 6.355000 43 H 6.050912 5.203934 7.413687 14.634335 6.075011 44 H 3.282402 3.901273 3.764692 10.637440 4.106548 45 H 2.613196 4.194676 2.693773 8.933680 3.810656 46 H 5.622784 7.070266 2.925511 9.532139 6.709252 47 H 6.653953 7.842345 3.442655 10.483815 7.719862 48 H 5.885561 6.796037 4.133435 11.228570 6.765424 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436322 1.547783 0.000000 14 C 4.696379 2.529180 1.560432 0.000000 15 C 5.865366 3.896806 2.549785 1.529047 0.000000 16 C 5.366275 2.891890 2.504236 1.499542 2.477738 17 C 7.055574 4.643978 4.773107 3.903977 4.683663 18 C 6.702922 4.263237 4.239924 3.656832 4.326624 19 C 10.730892 8.838383 8.884823 8.882449 9.191995 20 C 7.543675 5.242794 5.251825 4.913122 5.438545 21 C 8.526990 6.306730 6.508825 6.130941 6.726415 22 C 9.481661 7.379030 7.568516 7.321343 7.830209 23 C 9.563745 7.550160 7.588016 7.508991 7.869152 24 C 8.701017 6.691034 6.546003 6.559002 6.807625 25 C 7.655354 5.490829 5.291782 5.200810 5.507429 26 C 3.285400 2.527529 1.516868 2.516051 3.004684 27 C 4.012967 3.634663 2.525448 3.555497 3.569365 28 C 4.594273 4.770252 3.793312 4.696533 4.573522 29 C 4.610230 5.105790 4.333937 5.072114 5.081781 30 C 3.982735 4.384468 3.832075 4.406080 4.702688 31 C 3.267995 3.082675 2.547075 3.133268 3.707955 32 H 3.122399 4.452602 5.121443 6.637238 7.566270 33 H 1.077265 2.825045 3.696283 4.708098 5.894014 34 H 4.693611 2.632545 1.919702 2.485206 3.015903 35 H 4.637691 2.754617 2.157689 1.089726 2.154199 36 H 7.921229 5.584563 5.822978 4.937064 5.689254 37 H 8.699839 6.482697 6.813202 6.306012 7.011211 38 H 10.306168 8.250326 8.534681 8.253749 8.806869 39 H 9.006936 7.137747 6.876252 7.026588 7.142751 40 H 7.115704 4.987018 4.558870 4.567107 4.734449 41 H 4.517773 3.892140 2.721474 3.781399 3.656757 42 H 5.433607 6.152780 5.413272 6.115519 6.038221 43 H 4.441313 5.042812 4.676275 5.094426 5.453782 44 H 2.642314 1.086435 2.182589 2.664606 4.135037 45 H 3.274047 1.087406 2.157157 2.844982 4.211324 46 H 6.178740 4.173371 2.770775 2.157402 1.088295 47 H 6.753103 4.686828 3.498804 2.163998 1.088418 48 H 5.816561 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598631 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713988 3.015913 2.496426 3.708662 1.398727 22 C 5.964504 4.393016 3.763987 2.446815 2.417087 23 C 6.305803 5.195765 4.257616 1.427237 2.791573 24 C 5.520897 4.937783 3.753298 2.446975 2.417453 25 C 4.140233 3.760639 2.478907 3.709735 1.398107 26 C 3.835227 6.192168 5.724320 10.263398 6.737373 27 C 4.829022 7.189604 6.533419 10.541571 7.367424 28 C 6.072252 8.468132 7.877780 11.884951 8.743559 29 C 6.522444 8.910951 8.509080 12.905197 9.520550 30 C 5.828074 8.133096 7.910508 12.686971 9.048361 31 C 4.498947 6.780107 6.559995 11.430303 7.715594 32 H 7.054998 8.491520 7.722547 10.091714 8.026197 33 H 5.476286 7.188370 7.020940 11.444601 8.013692 34 H 2.477797 4.222198 3.211615 7.092534 3.809385 35 H 2.117408 4.259054 4.326420 9.774867 5.691086 36 H 3.478919 1.076091 2.207046 6.598471 2.933861 37 H 4.824924 2.719830 2.721746 4.570931 2.155494 38 H 6.851604 5.051566 4.634997 2.666802 3.396735 39 H 6.157434 5.875400 4.619373 2.667673 3.397083 40 H 3.755495 4.031175 2.676363 4.581131 2.144025 41 H 4.849688 7.105761 6.273068 9.809500 6.926050 42 H 7.579714 9.970717 9.581140 13.927791 10.589094 43 H 6.472939 8.681438 8.600561 13.558815 9.809221 44 H 3.045694 4.663168 4.600434 9.538700 5.745199 45 H 2.629421 3.927535 3.453229 7.856556 4.313496 46 H 2.745257 4.784260 4.142028 8.473463 5.015601 47 H 2.699370 4.527232 4.395816 9.380064 5.560171 48 H 3.427709 5.714052 5.375586 10.151006 6.475633 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397344 0.000000 25 C 2.408830 2.782291 2.404397 1.382375 0.000000 26 C 8.015916 9.055271 9.003812 7.891223 6.680171 27 C 8.708988 9.622369 9.375601 8.147223 7.054301 28 C 10.085921 11.003951 10.739461 9.492774 8.420468 29 C 10.820853 11.835736 11.699297 10.512284 9.362619 30 C 10.278494 11.387197 11.411155 10.322166 9.090523 31 C 8.922171 10.050156 10.129321 9.089871 7.830293 32 H 8.945951 9.509485 9.230351 8.339547 7.699714 33 H 8.979016 10.029831 10.218218 9.385243 8.257428 34 H 5.153464 6.031272 5.848692 4.709229 3.525511 35 H 6.801676 8.063664 8.378198 7.512117 6.140202 36 H 2.910886 4.235712 5.266986 5.287555 4.292793 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398984 3.862443 39 H 3.862538 3.399313 2.150517 1.080279 2.141602 40 H 3.385980 3.861933 3.384331 2.136880 1.079676 41 H 8.290063 9.091660 8.712549 7.427740 6.432347 42 H 11.895521 12.901776 12.739633 11.533211 10.403159 43 H 10.988169 12.147127 12.256037 11.217120 9.955616 44 H 6.706052 7.876859 8.209121 7.450266 6.202364 45 H 5.305813 6.352967 6.569271 5.800799 4.634839 46 H 6.365126 7.340220 7.213018 6.060451 4.840779 47 H 6.750579 7.895004 8.042828 7.080945 5.780487 48 H 7.781873 8.869206 8.853073 7.736159 6.466589 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711196 2.385750 1.380329 32 H 5.149622 5.149232 5.730189 6.281026 6.275889 33 H 3.380922 4.288229 4.716000 4.429882 3.545415 34 H 3.182047 3.591198 4.972926 5.854772 5.615181 35 H 2.708617 3.937672 4.875912 4.948124 4.036925 36 H 7.235137 8.258241 9.529979 9.937619 9.111303 37 H 8.324009 9.154098 10.513252 11.133287 10.468579 38 H 10.034921 10.648858 12.031300 12.830923 12.334193 39 H 8.109383 8.183242 9.480707 10.594523 10.544393 40 H 5.853414 6.107298 7.455452 8.452907 8.277069 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400768 3.862819 3.371302 2.159251 1.079847 44 H 2.896232 4.194360 5.172796 5.233394 4.260442 45 H 3.444035 4.433392 5.669204 6.124977 5.452127 46 H 3.360000 3.612943 4.718055 5.485951 5.324526 47 H 3.996495 4.612448 5.524007 5.913597 5.448414 48 H 2.664218 3.039706 3.796369 4.215545 3.950408 31 32 33 34 35 31 C 0.000000 32 H 5.733483 0.000000 33 H 2.923007 4.152120 0.000000 34 H 4.416674 5.373881 5.236180 0.000000 35 H 2.802295 7.008358 4.401452 3.493623 0.000000 36 H 7.761635 9.337897 8.024385 5.258289 5.199080 37 H 9.094293 9.389696 9.049166 5.699783 6.827048 38 H 10.982682 10.326626 10.833252 7.060562 8.936078 39 H 9.384625 8.349542 9.759124 4.970008 8.039357 40 H 7.073579 7.171791 7.730659 2.701197 5.585699 41 H 3.358152 5.069553 4.986171 3.153180 4.414158 42 H 3.376682 6.966396 5.203459 6.903963 5.945640 43 H 2.129215 6.955968 3.776903 6.532769 4.528227 44 H 2.969387 5.152375 2.546132 3.532449 2.452458 45 H 4.131318 4.677435 3.708982 2.391551 3.254600 46 H 4.352971 7.437631 6.384546 2.558646 3.053945 47 H 4.501067 8.581887 6.690658 3.844832 2.509812 48 H 3.199775 7.601568 5.768431 3.657289 2.478300 36 37 38 39 40 36 H 0.000000 37 H 2.266486 0.000000 38 H 4.687847 2.450182 0.000000 39 H 6.302273 4.943056 4.290438 0.000000 40 H 4.766389 4.285163 4.942096 2.466783 0.000000 41 H 8.179012 8.846184 10.141886 7.359677 5.433478 42 H 10.992791 12.211372 13.901716 11.576811 9.474462 43 H 9.606770 11.093487 13.060346 11.493218 9.188449 44 H 5.523686 6.714034 8.682941 7.989998 5.784072 45 H 4.824716 5.494423 7.201991 6.325296 4.279337 46 H 5.801814 6.805595 8.361157 6.284924 3.967205 47 H 5.430296 6.940068 8.820097 7.494088 5.126266 48 H 6.718568 8.074002 9.858514 7.989561 5.623320 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653854 6.242867 4.712688 0.000000 45 H 4.477378 7.181870 6.118685 1.767529 0.000000 46 H 3.373980 6.437824 6.188004 4.650858 4.329037 47 H 4.722753 6.817268 6.074884 4.768519 4.904860 48 H 3.317559 5.104877 4.705936 4.427622 4.775499 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390042 0.0703935 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4044234626 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3645783147 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000017 -0.000013 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= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 31. Iteration 1 A*A^-1 deviation from orthogonality is 5.18D-15 for 1366 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2556. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2406 1383. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000009 0.000004315 0.000001422 2 9 0.000002389 0.000003534 0.000001638 3 9 -0.000001742 -0.000001432 -0.000000819 4 8 -0.000000808 -0.000000961 -0.000000404 5 7 0.000003719 -0.000000801 0.000000286 6 7 0.000003679 -0.000002969 -0.000000302 7 7 0.000005675 -0.000002314 0.000000190 8 7 -0.000001219 0.000000864 0.000000202 9 7 -0.000003229 -0.000006329 -0.000002711 10 6 0.000004849 -0.000003665 -0.000000312 11 6 0.000005062 -0.000000556 0.000000680 12 6 0.000002421 0.000000385 0.000000589 13 6 0.000000365 0.000000799 0.000000262 14 6 -0.000000809 0.000002526 0.000000733 15 6 -0.000003005 0.000002770 0.000000421 16 6 -0.000000804 0.000002459 0.000000638 17 6 -0.000000245 0.000002938 0.000000929 18 6 -0.000001019 0.000001064 0.000000221 19 6 -0.000002923 -0.000005016 -0.000002271 20 6 -0.000001508 -0.000000405 -0.000000445 21 6 -0.000000922 -0.000000416 -0.000000331 22 6 -0.000001319 -0.000001914 -0.000000913 23 6 -0.000002456 -0.000003458 -0.000001615 24 6 -0.000002959 -0.000003572 -0.000001706 25 6 -0.000002426 -0.000002075 -0.000001090 26 6 0.000000262 0.000000911 0.000000291 27 6 -0.000000791 -0.000000360 -0.000000256 28 6 -0.000000797 -0.000000159 -0.000000169 29 6 0.000000294 0.000001234 0.000000481 30 6 0.000001371 0.000002470 0.000001115 31 6 0.000001401 0.000002235 0.000001000 32 1 0.000005167 -0.000005156 -0.000000834 33 1 0.000005469 0.000000765 0.000001255 34 1 -0.000001009 -0.000000901 -0.000000525 35 1 -0.000000015 0.000003811 0.000001298 36 1 -0.000000119 0.000003475 0.000001179 37 1 -0.000000196 0.000000849 0.000000249 38 1 -0.000001002 -0.000001846 -0.000000836 39 1 -0.000003685 -0.000004796 -0.000002278 40 1 -0.000002868 -0.000002104 -0.000001224 41 1 -0.000001570 -0.000001505 -0.000000793 42 1 0.000000271 0.000001336 0.000000511 43 1 0.000002183 0.000003638 0.000001626 44 1 0.000003201 0.000001833 0.000001190 45 1 0.000002383 -0.000000004 0.000000427 46 1 -0.000003832 0.000001504 -0.000000175 47 1 -0.000003784 0.000004046 0.000000707 48 1 -0.000003095 0.000002952 0.000000469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006329 RMS 0.000002236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000038 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 69 DE= 2.05D-11 DEPred=-1.42D-11 R=-1.44D+00 Trust test=-1.44D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00212 0.00261 0.00289 0.00346 0.00612 Eigenvalues --- 0.00859 0.01140 0.01376 0.01690 0.01791 Eigenvalues --- 0.01840 0.01886 0.01925 0.02110 0.02123 Eigenvalues --- 0.02183 0.02193 0.02227 0.02236 0.02242 Eigenvalues --- 0.02249 0.02257 0.02269 0.02280 0.02284 Eigenvalues --- 0.02298 0.02311 0.02319 0.02325 0.02537 Eigenvalues --- 0.02643 0.02734 0.02936 0.03868 0.04588 Eigenvalues --- 0.04982 0.05100 0.05375 0.05443 0.05623 Eigenvalues --- 0.05704 0.05895 0.06111 0.06511 0.06859 Eigenvalues --- 0.07476 0.08073 0.08321 0.09625 0.12806 Eigenvalues --- 0.15454 0.15644 0.15825 0.15903 0.15980 Eigenvalues --- 0.15999 0.16001 0.16003 0.16004 0.16008 Eigenvalues --- 0.16049 0.16075 0.16245 0.16850 0.17380 Eigenvalues --- 0.19049 0.19330 0.20689 0.22053 0.22177 Eigenvalues --- 0.22838 0.22925 0.23160 0.23890 0.23936 Eigenvalues --- 0.24434 0.24609 0.24689 0.24984 0.25002 Eigenvalues --- 0.25282 0.25574 0.25805 0.26107 0.27008 Eigenvalues --- 0.29496 0.29863 0.30852 0.31554 0.32406 Eigenvalues --- 0.33413 0.34292 0.34719 0.34951 0.35034 Eigenvalues --- 0.35099 0.35182 0.35320 0.35840 0.35946 Eigenvalues --- 0.35954 0.35990 0.36024 0.36091 0.36167 Eigenvalues --- 0.36389 0.36481 0.36575 0.36831 0.38081 Eigenvalues --- 0.39347 0.40656 0.41512 0.42441 0.42922 Eigenvalues --- 0.43250 0.43913 0.46110 0.46258 0.46726 Eigenvalues --- 0.47205 0.47547 0.47606 0.48120 0.48365 Eigenvalues --- 0.48838 0.49344 0.50186 0.52170 0.52848 Eigenvalues --- 0.53310 0.53758 0.54737 0.55885 0.60231 Eigenvalues --- 0.63711 0.67299 1.28691 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-3.06110750D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11851655D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003724 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 -0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 -0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 -0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 -0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 -0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 -0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 -0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 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-0.01043 -0.00000 0.00000 0.00000 0.00000 -0.01043 D103 -0.00195 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D104 3.13706 -0.00000 0.00000 -0.00000 -0.00000 3.13706 D105 0.02911 -0.00000 0.00000 -0.00000 -0.00000 0.02911 D106 -3.13400 -0.00000 0.00000 -0.00000 -0.00000 -3.13400 D107 -3.11849 -0.00000 0.00000 0.00000 0.00000 -3.11849 D108 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D109 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D110 -0.00111 -0.00000 0.00000 0.00000 0.00000 -0.00111 D111 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D112 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D113 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13831 D114 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 D115 0.00455 -0.00000 0.00000 -0.00000 -0.00000 0.00455 D116 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D117 -0.00481 0.00000 0.00000 0.00000 0.00000 -0.00481 D118 3.13356 0.00000 0.00000 -0.00000 -0.00000 3.13355 D119 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12212 -0.00000 0.00000 -0.00000 -0.00000 3.12212 D122 0.00185 -0.00000 0.00000 -0.00000 -0.00000 0.00185 D123 -0.01631 0.00000 0.00000 -0.00000 -0.00000 -0.01631 D124 -3.13658 -0.00000 0.00000 0.00000 0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.589916D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901833 8.101484 6.704205 2 9 0 -1.704630 11.027356 3.033238 3 9 0 2.317933 9.179448 -0.077767 4 8 0 1.178730 8.316913 4.486454 5 7 0 1.080388 11.284865 4.982751 6 7 0 2.362976 11.070294 5.339875 7 7 0 2.165362 13.019817 4.214707 8 7 0 -0.479052 7.325822 6.511559 9 7 0 3.573583 4.012749 12.031489 10 6 0 2.969489 12.137823 4.858368 11 6 0 0.983819 12.443675 4.310758 12 6 0 0.046618 10.313050 5.239230 13 6 0 0.063799 9.133623 4.237089 14 6 0 -1.256562 8.316969 4.394167 15 6 0 -1.258378 7.086938 3.485869 16 6 0 -1.425890 7.893478 5.822666 17 6 0 -2.170076 7.374669 8.070932 18 6 0 -0.876428 7.028215 7.795200 19 6 0 2.818872 4.523971 11.315284 20 6 0 0.069652 6.386335 8.713029 21 6 0 -0.205980 6.278606 10.080090 22 6 0 0.689051 5.667160 10.935963 23 6 0 1.889058 5.153205 10.434083 24 6 0 2.177846 5.258746 9.070986 25 6 0 1.273018 5.869913 8.223212 26 6 0 0.190198 9.631058 2.809689 27 6 0 1.219920 9.176786 1.992226 28 6 0 1.314265 9.633883 0.690923 29 6 0 0.417207 10.536733 0.151823 30 6 0 -0.612059 11.000280 0.959346 31 6 0 -0.703515 10.541395 2.257948 32 1 0 4.029039 12.287961 4.982889 33 1 0 0.047246 12.817217 3.931551 34 1 0 1.001548 7.861365 5.326695 35 1 0 -2.084778 8.971387 4.123432 36 1 0 -2.727146 7.231307 8.980378 37 1 0 -1.121308 6.686817 10.484321 38 1 0 0.469773 5.590356 11.990852 39 1 0 3.104850 4.860908 8.684473 40 1 0 1.489998 5.946556 7.168344 41 1 0 1.939330 8.473087 2.379000 42 1 0 0.526712 10.869000 -0.869544 43 1 0 -1.338843 11.711813 0.596612 44 1 0 -0.907943 10.830794 5.206119 45 1 0 0.197113 9.919352 6.241629 46 1 0 -0.405999 6.452278 3.720479 47 1 0 -2.172315 6.512826 3.626474 48 1 0 -1.194016 7.384731 2.440862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844587 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649283 4.215698 4.782662 0.000000 5 N 5.381023 3.409287 5.618998 3.010768 0.000000 6 N 6.196244 4.676306 5.738307 3.116388 1.348558 7 N 7.487594 4.510279 5.761688 4.812961 2.185662 8 N 2.551202 5.225142 7.394475 2.798492 4.521408 9 N 9.328918 12.571108 13.225184 9.010477 10.429976 10 C 7.360134 5.139225 5.791540 4.236094 2.076466 11 C 6.299326 3.296328 5.629759 4.135097 1.343035 12 C 3.966174 2.905771 5.891891 2.415143 1.441834 13 C 3.993363 2.857066 4.868387 1.404375 2.493453 14 C 2.844227 3.065794 5.789566 2.437040 3.823110 15 C 3.753389 3.991354 5.465171 2.907491 5.033197 16 C 1.731700 4.204735 7.105282 2.957839 4.299813 17 C 1.712212 6.239961 9.476325 4.995078 5.949118 18 C 2.538590 6.273382 8.764436 4.102709 5.464254 19 C 8.172339 11.460732 12.317711 7.981817 9.425126 20 C 3.975781 7.546335 9.493910 4.777146 6.239564 21 C 4.689042 8.628714 10.861265 6.112356 7.259493 22 C 6.060376 9.844515 11.674402 6.989789 8.194662 23 C 6.749591 10.109043 11.264704 6.774061 8.244284 24 C 6.283785 9.208957 9.954456 5.600764 7.364251 25 C 4.971587 7.899458 8.997283 4.467668 6.313430 26 C 5.202645 2.364317 3.615052 2.348556 2.872232 27 C 6.351997 3.614043 2.343183 2.638608 3.661517 28 C 7.502219 4.067178 1.343407 4.019805 4.604371 29 C 7.738228 3.611850 2.346847 4.929152 4.933293 30 C 6.830043 2.344242 3.602206 4.779945 4.374147 31 C 5.527655 1.356269 4.054578 3.668434 3.340600 32 H 8.278074 6.185890 6.180694 4.913240 3.114602 33 H 6.214726 2.660760 5.870606 4.673426 2.126148 34 H 4.146273 4.754666 5.716504 0.972072 3.441637 35 H 2.843360 2.357974 6.089107 3.348225 4.013588 36 H 2.443090 7.129095 10.549789 6.052253 6.849063 37 H 4.411443 8.642869 11.384168 6.627353 7.500452 38 H 6.754416 10.701768 12.725912 8.015780 9.050622 39 H 7.106549 9.648453 9.800300 5.768646 7.685598 40 H 4.913993 7.288298 7.977668 3.592773 5.782918 41 H 6.502488 4.497863 2.584180 2.245944 3.927264 42 H 8.762176 4.498407 2.586498 5.968667 5.893119 43 H 7.264992 2.557231 4.498852 5.744075 5.027244 44 H 3.697160 2.322662 6.407236 3.345403 2.051715 45 H 3.622442 3.890768 6.706721 2.571386 2.056593 46 H 4.225126 4.805214 5.411463 2.564166 5.211197 47 H 3.539556 4.577296 6.402702 3.901769 5.932278 48 H 4.648276 3.725634 4.679560 3.268537 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844692 6.685060 0.000000 9 N 9.800623 12.008848 7.607228 0.000000 10 C 1.318834 1.356036 6.146611 10.855202 0.000000 11 C 2.201665 1.318032 5.759856 11.721650 2.082381 12 C 2.439070 3.586825 3.289176 9.913024 3.466702 13 C 3.202037 4.418096 2.955680 9.964668 4.225427 14 C 4.645021 5.818810 2.463786 10.009260 5.716110 15 C 5.693740 6.888560 3.133563 10.287181 6.728303 16 C 4.967972 6.462350 1.301272 8.865905 6.185765 17 C 6.454833 8.095318 2.300780 7.744555 7.708652 18 C 5.732431 7.613916 1.376303 6.844105 7.037340 19 C 8.875118 11.091649 6.465481 1.159261 9.984247 20 C 6.211037 8.284321 2.455642 5.378069 7.506469 21 C 7.213145 9.244994 3.729027 4.819456 8.466428 22 C 7.956890 10.070568 4.867338 3.501110 9.165535 23 C 7.822244 10.031977 5.070937 2.586498 9.002267 24 C 6.908658 9.155208 4.228779 3.502166 8.105217 25 C 6.045296 8.245333 2.849417 4.821268 7.313472 26 C 3.632382 4.166418 4.412012 11.316107 4.266780 27 C 4.012319 4.538962 5.170778 11.532294 4.476997 28 C 4.977532 4.960441 6.513289 12.857298 5.135863 29 C 5.566559 5.072355 7.180493 13.915874 5.588309 30 C 5.295731 4.731805 6.659310 13.745455 5.415152 31 C 4.379654 4.266373 5.336994 12.507553 4.775115 32 H 2.094259 2.144530 6.876230 10.879767 1.077355 33 H 3.224549 2.146541 6.090061 12.472478 3.140075 34 H 3.485812 5.403759 1.970504 8.147482 4.730773 35 H 5.066326 5.870418 3.315025 10.915242 6.009331 36 H 7.341691 8.952937 3.340348 7.705036 8.574176 37 H 7.603975 9.498271 4.074759 5.620175 8.837388 38 H 8.823233 10.887623 5.825355 3.481972 9.999511 39 H 7.091770 9.350361 4.862274 3.484479 8.222584 40 H 5.509817 7.694875 2.492168 5.633037 6.771755 41 H 3.961280 4.908530 4.923701 10.758064 4.542993 42 H 6.478369 5.758541 8.249021 14.924083 6.355002 43 H 6.050913 5.203936 7.413687 14.634341 6.075013 44 H 3.282402 3.901272 3.764698 10.637457 4.106548 45 H 2.613196 4.194676 2.693781 8.933699 3.810655 46 H 5.622787 7.070271 2.925499 9.532117 6.709257 47 H 6.653955 7.842346 3.442647 10.483797 7.719864 48 H 5.885562 6.796038 4.133427 11.228553 6.765426 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436322 1.547783 0.000000 14 C 4.696379 2.529180 1.560433 0.000000 15 C 5.865367 3.896806 2.549785 1.529047 0.000000 16 C 5.366270 2.891886 2.504234 1.499542 2.477739 17 C 7.055550 4.643958 4.773098 3.903977 4.683672 18 C 6.702915 4.263231 4.239920 3.656831 4.326623 19 C 10.730915 8.838397 8.884828 8.882446 9.191980 20 C 7.543677 5.242795 5.251825 4.913121 5.438539 21 C 8.526952 6.306701 6.508807 6.130936 6.726418 22 C 9.481635 7.379010 7.568502 7.321338 7.830208 23 C 9.563761 7.550171 7.588019 7.508988 7.869139 24 C 8.701074 6.691075 6.546024 6.559003 6.807602 25 C 7.655409 5.490872 5.291804 5.200811 5.507407 26 C 3.285401 2.527529 1.516868 2.516052 3.004687 27 C 4.012967 3.634663 2.525448 3.555499 3.569370 28 C 4.594272 4.770252 3.793312 4.696534 4.573527 29 C 4.610230 5.105790 4.333937 5.072114 5.081785 30 C 3.982736 4.384467 3.832074 4.406080 4.702690 31 C 3.267996 3.082675 2.547075 3.133268 3.707956 32 H 3.122399 4.452602 5.121444 6.637240 7.566273 33 H 1.077265 2.825045 3.696281 4.708096 5.894013 34 H 4.693614 2.632547 1.919702 2.485205 3.015899 35 H 4.637690 2.754617 2.157689 1.089726 2.154199 36 H 7.921199 5.584540 5.822969 4.937065 5.689266 37 H 8.699762 6.482638 6.813168 6.306002 7.011221 38 H 10.306118 8.250290 8.534659 8.253743 8.806872 39 H 9.007026 7.137810 6.876286 7.026592 7.142720 40 H 7.115798 4.987093 4.558914 4.567112 4.734413 41 H 4.517772 3.892139 2.721474 3.781402 3.656762 42 H 5.433606 6.152779 5.413272 6.115519 6.038225 43 H 4.441313 5.042812 4.676275 5.094425 5.453784 44 H 2.642314 1.086435 2.182589 2.664605 4.135036 45 H 3.274047 1.087406 2.157157 2.844981 4.211323 46 H 6.178743 4.173372 2.770778 2.157402 1.088295 47 H 6.753103 4.686827 3.498805 2.163998 1.088418 48 H 5.816562 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598629 5.684846 0.000000 20 C 3.586408 2.530903 1.466113 4.218808 0.000000 21 C 4.713985 3.015916 2.496426 3.708662 1.398726 22 C 5.964501 4.393017 3.763986 2.446815 2.417086 23 C 6.305802 5.195763 4.257614 1.427237 2.791572 24 C 5.520898 4.937779 3.753298 2.446974 2.417452 25 C 4.140235 3.760635 2.478907 3.709735 1.398107 26 C 3.835226 6.192161 5.724317 10.263402 6.737372 27 C 4.829023 7.189601 6.533417 10.541573 7.367423 28 C 6.072253 8.468129 7.877779 11.884953 8.743559 29 C 6.522443 8.910946 8.509078 12.905199 9.520549 30 C 5.828072 8.133088 7.910505 12.686975 9.048360 31 C 4.498945 6.780099 6.559992 11.430308 7.715593 32 H 7.054995 8.491494 7.722541 10.091743 8.026200 33 H 5.476280 7.188346 7.020933 11.444621 8.013693 34 H 2.477797 4.222192 3.211611 7.092535 3.809383 35 H 2.117408 4.259054 4.326420 9.774867 5.691086 36 H 3.478919 1.076091 2.207045 6.598467 2.933859 37 H 4.824918 2.719835 2.721745 4.570932 2.155494 38 H 6.851600 5.051569 4.634997 2.666802 3.396734 39 H 6.157437 5.875395 4.619372 2.667672 3.397083 40 H 3.755498 4.031168 2.676361 4.581131 2.144024 41 H 4.849690 7.105760 6.273067 9.809500 6.926049 42 H 7.579713 9.970713 9.581138 13.927793 10.589093 43 H 6.472936 8.681430 8.600557 13.558820 9.809220 44 H 3.045689 4.663146 4.600428 9.538714 5.745200 45 H 2.629417 3.927510 3.453222 7.856572 4.313498 46 H 2.745256 4.784267 4.142023 8.473442 5.015590 47 H 2.699372 4.527249 4.395819 9.380047 5.560167 48 H 3.427709 5.714060 5.375584 10.150990 6.475626 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398588 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015899 9.055257 9.003815 7.891242 6.680190 27 C 8.708972 9.622356 9.375601 8.147239 7.054319 28 C 10.085906 11.003938 10.739461 9.492790 8.420484 29 C 10.820837 11.835723 11.699299 10.512301 9.362635 30 C 10.278477 11.387184 11.411158 10.322185 9.090541 31 C 8.922154 10.050142 10.129324 9.089890 7.830313 32 H 8.945904 9.509450 9.230373 8.339624 7.699785 33 H 8.978981 10.029807 10.218232 9.385294 8.257475 34 H 5.153447 6.031258 5.848693 4.709248 3.525533 35 H 6.801672 8.063661 8.378198 7.512121 6.140206 36 H 2.910891 4.235714 5.266982 5.287547 4.292785 37 H 1.080678 2.126284 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861934 3.384332 2.136881 1.079676 41 H 8.290048 9.091647 8.712549 7.427756 6.432363 42 H 11.895505 12.901763 12.739634 11.533227 10.403175 43 H 10.988152 12.147114 12.256040 11.217139 9.955634 44 H 6.706025 7.876841 8.209131 7.450303 6.202401 45 H 5.305779 6.352945 6.569284 5.800845 4.634889 46 H 6.365126 7.340215 7.212999 6.060421 4.840749 47 H 6.750592 7.895011 8.042814 7.080913 5.780455 48 H 7.781873 8.869202 8.853058 7.736137 6.466568 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380329 32 H 5.149624 5.149235 5.730192 6.281029 6.275892 33 H 3.380920 4.288226 4.715997 4.429878 3.545412 34 H 3.182047 3.591198 4.972927 5.854772 5.615181 35 H 2.708617 3.937672 4.875912 4.948123 4.036923 36 H 7.235130 8.258237 9.529976 9.937614 9.111295 37 H 8.323977 9.154069 10.513224 11.133257 10.468546 38 H 10.034899 10.648837 12.031279 12.830901 12.334171 39 H 8.109415 8.183272 9.480735 10.594552 10.544425 40 H 5.853453 6.107334 7.455485 8.452939 8.277103 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396152 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896232 4.194360 5.172795 5.233393 4.260441 45 H 3.444035 4.433392 5.669203 6.124977 5.452127 46 H 3.360005 3.612951 4.718064 5.485959 5.324532 47 H 3.996496 4.612452 5.524011 5.913599 5.448414 48 H 2.664220 3.039708 3.796372 4.215549 3.950412 31 32 33 34 35 31 C 0.000000 32 H 5.733486 0.000000 33 H 2.923005 4.152120 0.000000 34 H 4.416674 5.373887 5.236181 0.000000 35 H 2.802293 7.008359 4.401449 3.493623 0.000000 36 H 7.761625 9.337864 8.024356 5.258282 5.199080 37 H 9.094259 9.389603 9.049095 5.699753 6.827038 38 H 10.982660 10.326560 10.833207 7.060542 8.936073 39 H 9.384658 8.349669 9.759204 4.970039 8.039364 40 H 7.073616 7.171915 7.730740 2.701249 5.585707 41 H 3.358151 5.069555 4.986168 3.153181 4.414159 42 H 3.376682 6.966399 5.203455 6.903964 5.945639 43 H 2.129215 6.955971 3.776901 6.532769 4.528224 44 H 2.969387 5.152374 2.546132 3.532450 2.452457 45 H 4.131318 4.677435 3.708982 2.391554 3.254601 46 H 4.352975 7.437637 6.384546 2.558642 3.053945 47 H 4.501067 8.581890 6.690655 3.844830 2.509811 48 H 3.199777 7.601570 5.768430 3.657283 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266502 0.000000 38 H 4.687853 2.450184 0.000000 39 H 6.302263 4.943056 4.290438 0.000000 40 H 4.766378 4.285162 4.942096 2.466784 0.000000 41 H 8.179010 8.846158 10.141865 7.359706 5.433514 42 H 10.992786 12.211342 13.901694 11.576839 9.474493 43 H 9.606760 11.093453 13.060323 11.493251 9.188482 44 H 5.523661 6.713977 8.682908 7.990056 5.784136 45 H 4.824688 5.494356 7.201951 6.325367 4.279422 46 H 5.801823 6.805604 8.361158 6.284883 3.967157 47 H 5.430317 6.940098 8.820113 7.494042 5.126212 48 H 6.718578 8.074009 9.858514 7.989532 5.623289 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653854 6.242866 4.712688 0.000000 45 H 4.477378 7.181870 6.118685 1.767529 0.000000 46 H 3.373989 6.437833 6.188009 4.650858 4.329035 47 H 4.722758 6.817270 6.074883 4.768518 4.904859 48 H 3.317560 5.104881 4.705940 4.427622 4.775497 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390045 0.0703933 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4045424658 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3646973159 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000019 0.000013 -0.000017 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2187 1232. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 3.43D-15 for 1366 31. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000015 0.000004331 0.000001551 2 9 0.000002418 0.000003536 0.000001613 3 9 -0.000001727 -0.000001448 -0.000000829 4 8 -0.000000660 -0.000000983 -0.000000496 5 7 0.000003677 -0.000001065 0.000000345 6 7 0.000003501 -0.000002774 -0.000000309 7 7 0.000006048 -0.000002307 0.000000302 8 7 -0.000001232 0.000000958 -0.000000081 9 7 -0.000003316 -0.000006266 -0.000002767 10 6 0.000004862 -0.000003528 -0.000000461 11 6 0.000005035 -0.000000794 0.000000719 12 6 0.000002476 0.000000474 0.000000572 13 6 0.000000088 0.000000729 0.000000268 14 6 -0.000000795 0.000002575 0.000000696 15 6 -0.000003031 0.000002845 0.000000447 16 6 -0.000000594 0.000002327 0.000000781 17 6 -0.000000553 0.000002911 0.000000923 18 6 -0.000000974 0.000001221 0.000000209 19 6 -0.000002761 -0.000005099 -0.000002190 20 6 -0.000001443 -0.000000496 -0.000000377 21 6 -0.000001007 -0.000000394 -0.000000265 22 6 -0.000001499 -0.000001898 -0.000000916 23 6 -0.000002362 -0.000003520 -0.000001583 24 6 -0.000002880 -0.000003536 -0.000001748 25 6 -0.000002443 -0.000002032 -0.000001193 26 6 0.000000345 0.000000829 0.000000427 27 6 -0.000000710 -0.000000431 -0.000000247 28 6 -0.000000782 -0.000000166 -0.000000162 29 6 0.000000339 0.000001222 0.000000425 30 6 0.000001325 0.000002521 0.000001106 31 6 0.000001234 0.000002379 0.000001031 32 1 0.000005132 -0.000005169 -0.000000855 33 1 0.000005341 0.000000870 0.000001230 34 1 -0.000001026 -0.000000960 -0.000000482 35 1 -0.000000023 0.000003784 0.000001295 36 1 -0.000000134 0.000003486 0.000001159 37 1 -0.000000163 0.000000762 0.000000241 38 1 -0.000001030 -0.000001866 -0.000000787 39 1 -0.000003646 -0.000004775 -0.000002294 40 1 -0.000002839 -0.000002067 -0.000001222 41 1 -0.000001579 -0.000001511 -0.000000799 42 1 0.000000267 0.000001337 0.000000501 43 1 0.000002191 0.000003631 0.000001633 44 1 0.000003164 0.000001870 0.000001200 45 1 0.000002399 -0.000000014 0.000000412 46 1 -0.000003794 0.000001494 -0.000000161 47 1 -0.000003760 0.000004062 0.000000710 48 1 -0.000003095 0.000002945 0.000000428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006266 RMS 0.000002235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000044 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 70 DE= 3.46D-11 DEPred=-1.59D-11 R=-2.17D+00 Trust test=-2.17D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00208 0.00236 0.00295 0.00343 0.00613 Eigenvalues --- 0.00861 0.01140 0.01378 0.01690 0.01791 Eigenvalues --- 0.01840 0.01888 0.01925 0.02109 0.02123 Eigenvalues --- 0.02183 0.02193 0.02227 0.02238 0.02242 Eigenvalues --- 0.02249 0.02257 0.02269 0.02280 0.02285 Eigenvalues --- 0.02298 0.02312 0.02319 0.02325 0.02540 Eigenvalues --- 0.02653 0.02734 0.02930 0.03871 0.04601 Eigenvalues --- 0.04975 0.05127 0.05374 0.05451 0.05624 Eigenvalues --- 0.05705 0.05887 0.06129 0.06512 0.06891 Eigenvalues --- 0.07482 0.08148 0.08361 0.09628 0.12811 Eigenvalues --- 0.15451 0.15669 0.15833 0.15903 0.15980 Eigenvalues --- 0.15999 0.16001 0.16003 0.16004 0.16008 Eigenvalues --- 0.16050 0.16081 0.16247 0.16867 0.17378 Eigenvalues --- 0.19043 0.19334 0.20627 0.22052 0.22163 Eigenvalues --- 0.22852 0.22918 0.23162 0.23884 0.23935 Eigenvalues --- 0.24389 0.24607 0.24680 0.24984 0.25002 Eigenvalues --- 0.25289 0.25565 0.25804 0.26165 0.27014 Eigenvalues --- 0.29518 0.29897 0.30879 0.31588 0.32433 Eigenvalues --- 0.33414 0.34258 0.34737 0.34951 0.35032 Eigenvalues --- 0.35098 0.35187 0.35325 0.35840 0.35945 Eigenvalues --- 0.35954 0.35990 0.36024 0.36096 0.36165 Eigenvalues --- 0.36392 0.36481 0.36561 0.36832 0.38097 Eigenvalues --- 0.39346 0.40670 0.41538 0.42448 0.42925 Eigenvalues --- 0.43293 0.43945 0.46107 0.46227 0.46738 Eigenvalues --- 0.47206 0.47542 0.47606 0.48130 0.48384 Eigenvalues --- 0.48840 0.49351 0.50231 0.52133 0.52836 Eigenvalues --- 0.53308 0.53754 0.54771 0.55889 0.60225 Eigenvalues --- 0.63780 0.67293 1.28733 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-3.72760548D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08013752D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004380 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 -0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65388 R6 1.83695 0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 -0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 -0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 -0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 -0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 -0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 -0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 -0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85596 0.00000 0.00000 -0.00000 -0.00000 1.85595 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12652 0.00000 0.00000 -0.00000 -0.00000 2.12652 A5 2.23828 0.00000 0.00000 0.00000 0.00000 2.23828 A6 1.78433 0.00000 0.00000 0.00000 0.00000 1.78433 A7 1.78512 -0.00000 0.00000 0.00000 0.00000 1.78512 A8 1.95843 -0.00000 0.00000 0.00000 0.00000 1.95843 A9 2.01205 -0.00000 0.00000 -0.00000 -0.00000 2.01205 A10 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A11 2.15007 -0.00000 0.00000 0.00000 0.00000 2.15007 A12 1.92748 0.00000 0.00000 0.00000 0.00000 1.92748 A13 2.13866 0.00000 0.00000 0.00000 0.00000 2.13866 A14 2.21698 -0.00000 0.00000 -0.00000 -0.00000 2.21698 A15 1.97194 -0.00000 0.00000 -0.00000 -0.00000 1.97194 A16 1.87898 0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.88470 0.00000 0.00000 0.00000 0.00000 1.88470 A18 1.93174 0.00000 0.00000 0.00000 0.00000 1.93174 A19 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A20 1.89888 -0.00000 0.00000 0.00000 0.00000 1.89888 A21 1.91452 -0.00000 0.00000 0.00000 0.00000 1.91452 A22 1.92787 -0.00000 0.00000 -0.00000 -0.00000 1.92787 A23 1.86674 -0.00000 0.00000 -0.00000 -0.00000 1.86674 A24 1.90099 0.00000 0.00000 0.00000 0.00000 1.90099 A25 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A26 1.91438 -0.00000 0.00000 -0.00000 -0.00000 1.91438 A27 1.94144 -0.00000 0.00000 -0.00000 -0.00000 1.94144 A28 1.91691 0.00000 0.00000 0.00000 0.00000 1.91691 A29 1.87947 0.00000 0.00000 0.00000 0.00000 1.87947 A30 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A31 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A32 1.89700 -0.00000 0.00000 -0.00000 -0.00000 1.89700 A33 1.91786 -0.00000 0.00000 -0.00000 -0.00000 1.91786 A34 1.92685 -0.00000 0.00000 0.00000 0.00000 1.92685 A35 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A36 1.89886 0.00000 0.00000 0.00000 0.00000 1.89886 A37 1.89673 -0.00000 0.00000 0.00000 0.00000 1.89673 A38 1.89439 -0.00000 0.00000 -0.00000 -0.00000 1.89439 A39 1.98566 0.00000 0.00000 -0.00000 -0.00000 1.98566 A40 2.14989 0.00000 0.00000 -0.00000 -0.00000 2.14988 A41 2.14761 -0.00000 0.00000 0.00000 0.00000 2.14761 A42 1.92937 -0.00000 0.00000 0.00000 0.00000 1.92937 A43 2.10589 0.00000 0.00000 -0.00000 -0.00000 2.10588 A44 2.24779 0.00000 0.00000 0.00000 0.00000 2.24780 A45 1.98937 0.00000 0.00000 -0.00000 -0.00000 1.98937 A46 2.08545 -0.00000 0.00000 0.00000 0.00000 2.08545 A47 2.20833 0.00000 0.00000 0.00000 0.00000 2.20833 A48 2.11579 0.00000 0.00000 0.00000 0.00000 2.11579 A49 2.09186 -0.00000 0.00000 0.00000 0.00000 2.09186 A50 2.07553 0.00000 0.00000 -0.00000 -0.00000 2.07553 A51 2.10838 -0.00000 0.00000 0.00000 0.00000 2.10838 A52 2.09833 0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07639 -0.00000 0.00000 -0.00000 -0.00000 2.07639 A54 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A55 2.10031 -0.00000 0.00000 -0.00000 -0.00000 2.10031 A56 2.09266 0.00000 0.00000 -0.00000 -0.00000 2.09266 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09549 -0.00000 0.00000 0.00000 0.00000 2.09549 A59 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A60 2.09020 -0.00000 0.00000 0.00000 0.00000 2.09020 A61 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A62 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A63 2.10810 -0.00000 0.00000 0.00000 0.00000 2.10810 A64 2.08179 0.00000 0.00000 0.00000 0.00000 2.08179 A65 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A66 2.10319 -0.00000 0.00000 -0.00000 -0.00000 2.10319 A67 2.13501 0.00000 0.00000 0.00000 0.00000 2.13501 A68 2.04497 0.00000 0.00000 0.00000 0.00000 2.04497 A69 2.08945 -0.00000 0.00000 -0.00000 -0.00000 2.08945 A70 2.09013 0.00000 0.00000 0.00000 0.00000 2.09013 A71 2.10361 0.00000 0.00000 -0.00000 -0.00000 2.10361 A72 2.06888 -0.00000 0.00000 -0.00000 -0.00000 2.06888 A73 2.07449 -0.00000 0.00000 0.00000 0.00000 2.07449 A74 2.13982 0.00000 0.00000 0.00000 0.00000 2.13982 A75 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 A76 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A77 2.12099 -0.00000 0.00000 -0.00000 -0.00000 2.12099 A78 2.07770 0.00000 0.00000 -0.00000 -0.00000 2.07770 A79 2.12204 -0.00000 0.00000 -0.00000 -0.00000 2.12204 A80 2.08344 -0.00000 0.00000 0.00000 0.00000 2.08344 A81 2.07417 0.00000 0.00000 -0.00000 -0.00000 2.07417 A82 2.05734 0.00000 0.00000 0.00000 0.00000 2.05734 A83 2.15148 -0.00000 0.00000 -0.00000 -0.00000 2.15148 A84 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 A85 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 D1 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D2 3.13329 -0.00000 0.00000 -0.00001 -0.00001 3.13328 D3 0.00539 0.00000 0.00000 0.00000 0.00000 0.00539 D4 -3.11981 0.00000 0.00000 -0.00000 -0.00000 -3.11981 D5 1.23305 0.00000 0.00000 -0.00001 -0.00001 1.23305 D6 -0.86260 -0.00000 0.00000 -0.00001 -0.00001 -0.86260 D7 -2.94505 0.00000 0.00000 -0.00001 -0.00001 -2.94506 D8 0.00640 -0.00000 0.00000 -0.00000 -0.00000 0.00640 D9 3.07635 -0.00000 0.00000 -0.00000 -0.00000 3.07635 D10 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00823 D11 -3.13780 0.00000 0.00000 0.00000 0.00000 -3.13780 D12 -3.07232 0.00000 0.00000 0.00000 0.00000 -3.07232 D13 0.08129 0.00000 0.00000 0.00000 0.00000 0.08130 D14 -1.35647 0.00000 0.00000 0.00000 0.00000 -1.35647 D15 2.78833 -0.00000 0.00000 0.00000 0.00000 2.78833 D16 0.74080 -0.00000 0.00000 0.00000 0.00000 0.74080 D17 1.69924 0.00000 0.00000 0.00000 0.00000 1.69924 D18 -0.43914 -0.00000 0.00000 0.00000 0.00000 -0.43914 D19 -2.48667 -0.00000 0.00000 0.00000 0.00000 -2.48667 D20 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D21 3.13065 0.00000 0.00000 0.00000 0.00000 3.13065 D22 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D23 -3.13520 -0.00000 0.00000 -0.00000 -0.00000 -3.13520 D24 0.00601 -0.00000 0.00000 0.00000 0.00000 0.00601 D25 3.13490 -0.00000 0.00000 -0.00000 -0.00000 3.13490 D26 -0.00604 0.00000 0.00000 0.00000 0.00000 -0.00604 D27 -3.13898 0.00000 0.00000 0.00001 0.00001 -3.13897 D28 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D29 -3.13912 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00300 D121 3.12212 0.00000 0.00000 0.00000 0.00000 3.12212 D122 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D123 -0.01631 -0.00000 0.00000 0.00000 0.00000 -0.01631 D124 -3.13658 -0.00000 0.00000 -0.00000 -0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000275 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.927171D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901848 8.101460 6.704200 2 9 0 -1.704620 11.027373 3.033248 3 9 0 2.317908 9.179426 -0.077778 4 8 0 1.178723 8.316901 4.486446 5 7 0 1.080409 11.284853 4.982747 6 7 0 2.362997 11.070269 5.339861 7 7 0 2.165396 13.019796 4.214699 8 7 0 -0.479055 7.325834 6.511565 9 7 0 3.573598 4.012790 12.031501 10 6 0 2.969519 12.137792 4.858352 11 6 0 0.983848 12.443666 4.310756 12 6 0 0.046631 10.313048 5.239232 13 6 0 0.063797 9.133622 4.237089 14 6 0 -1.256570 8.316979 4.394172 15 6 0 -1.258402 7.086951 3.485869 16 6 0 -1.425896 7.893483 5.822670 17 6 0 -2.170091 7.374642 8.070925 18 6 0 -0.876436 7.028209 7.795200 19 6 0 2.818883 4.524003 11.315294 20 6 0 0.069648 6.386336 8.713031 21 6 0 -0.206017 6.278540 10.080081 22 6 0 0.689018 5.667104 10.935955 23 6 0 1.889064 5.153225 10.434090 24 6 0 2.177885 5.258832 9.071005 25 6 0 1.273052 5.869989 8.223229 26 6 0 0.190194 9.631057 2.809689 27 6 0 1.219907 9.176775 1.992220 28 6 0 1.314250 9.633871 0.690917 29 6 0 0.417198 10.536732 0.151822 30 6 0 -0.612060 11.000288 0.959351 31 6 0 -0.703513 10.541403 2.257953 32 1 0 4.029071 12.287919 4.982865 33 1 0 0.047276 12.817219 3.931558 34 1 0 1.001542 7.861358 5.326691 35 1 0 -2.084782 8.971405 4.123444 36 1 0 -2.727165 7.231269 8.980366 37 1 0 -1.121378 6.686689 10.484302 38 1 0 0.469713 5.590249 11.990835 39 1 0 3.104919 4.861054 8.684503 40 1 0 1.490060 5.946682 7.168371 41 1 0 1.939311 8.473067 2.378990 42 1 0 0.526701 10.868998 -0.869545 43 1 0 -1.338838 11.711829 0.596621 44 1 0 -0.907925 10.830801 5.206126 45 1 0 0.197128 9.919347 6.241629 46 1 0 -0.406024 6.452285 3.720469 47 1 0 -2.172341 6.512845 3.626480 48 1 0 -1.194047 7.384748 2.440862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844606 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649290 4.215698 4.782660 0.000000 5 N 5.381056 3.409286 5.618998 3.010767 0.000000 6 N 6.196277 4.676303 5.738305 3.116386 1.348558 7 N 7.487630 4.510277 5.761688 4.812960 2.185662 8 N 2.551202 5.225140 7.394474 2.798490 4.521399 9 N 9.328920 12.571098 13.225185 9.010474 10.429948 10 C 7.360168 5.139222 5.791538 4.236091 2.076466 11 C 6.299361 3.296327 5.629761 4.135097 1.343035 12 C 3.966205 2.905771 5.891892 2.415144 1.441834 13 C 3.993375 2.857066 4.868387 1.404375 2.493452 14 C 2.844226 3.065796 5.789563 2.437040 3.823110 15 C 3.753371 3.991354 5.465165 2.907492 5.033196 16 C 1.731700 4.204739 7.105280 2.957839 4.299817 17 C 1.712212 6.239975 9.476325 4.995086 5.949146 18 C 2.538591 6.273387 8.764437 4.102713 5.464262 19 C 8.172340 11.460723 12.317712 7.981815 9.425102 20 C 3.975781 7.546336 9.493911 4.777148 6.239561 21 C 4.689042 8.628735 10.861282 6.112378 7.259537 22 C 6.060376 9.844530 11.674418 6.989807 8.194693 23 C 6.749593 10.109037 11.264705 6.774060 8.244266 24 C 6.283788 9.208932 9.954441 5.600740 7.364186 25 C 4.971590 7.899433 8.997267 4.467642 6.313366 26 C 5.202654 2.364317 3.615052 2.348555 2.872231 27 C 6.352001 3.614043 2.343183 2.638606 3.661517 28 C 7.502222 4.067178 1.343407 4.019804 4.604371 29 C 7.738234 3.611850 2.346847 4.929151 4.933292 30 C 6.830054 2.344243 3.602206 4.779945 4.374145 31 C 5.527668 1.356269 4.054578 3.668433 3.340599 32 H 8.278108 6.185887 6.180689 4.913237 3.114602 33 H 6.214761 2.660760 5.870611 4.673428 2.126149 34 H 4.146279 4.754665 5.716503 0.972072 3.441633 35 H 2.843361 2.357977 6.089107 3.348225 4.013588 36 H 2.443088 7.129111 10.549790 6.052262 6.849097 37 H 4.411443 8.642911 11.384198 6.627392 7.500539 38 H 6.754415 10.701795 12.725936 8.015808 9.050678 39 H 7.106552 9.648411 9.800271 5.768604 7.685495 40 H 4.913998 7.288254 7.977634 3.592714 5.782806 41 H 6.502489 4.497863 2.584180 2.245942 3.927264 42 H 8.762181 4.498407 2.586498 5.968666 5.893119 43 H 7.265004 2.557231 4.498852 5.744074 5.027243 44 H 3.697196 2.322662 6.407236 3.345404 2.051715 45 H 3.622477 3.890768 6.706721 2.571386 2.056593 46 H 4.225111 4.805211 5.411450 2.564164 5.211194 47 H 3.539526 4.577298 6.402697 3.901768 5.932277 48 H 4.648259 3.725631 4.679557 3.268541 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844682 6.685052 0.000000 9 N 9.800592 12.008812 7.607230 0.000000 10 C 1.318834 1.356036 6.146601 10.855166 0.000000 11 C 2.201665 1.318032 5.759848 11.721620 2.082381 12 C 2.439070 3.586825 3.289168 9.913005 3.466703 13 C 3.202036 4.418096 2.955677 9.964662 4.225426 14 C 4.645019 5.818810 2.463788 10.009263 5.716109 15 C 5.693737 6.888558 3.133573 10.287201 6.728300 16 C 4.967976 6.462355 1.301272 8.865906 6.185769 17 C 6.454863 8.095349 2.300780 7.744557 7.708683 18 C 5.732440 7.613924 1.376304 6.844107 7.037349 19 C 8.875090 11.091618 6.465482 1.159261 9.984216 20 C 6.211035 8.284319 2.455643 5.378070 7.506467 21 C 7.213195 9.245044 3.729032 4.819456 8.466481 22 C 7.956926 10.070604 4.867341 3.501110 9.165574 23 C 7.822224 10.031955 5.070938 2.586497 9.002244 24 C 6.908582 9.155131 4.228778 3.502167 8.105135 25 C 6.045222 8.245261 2.849413 4.821269 7.313395 26 C 3.632380 4.166417 4.412010 11.316102 4.266777 27 C 4.012316 4.538961 5.170776 11.532292 4.476994 28 C 4.977529 4.960441 6.513288 12.857296 5.135859 29 C 5.566556 5.072353 7.180492 13.915870 5.588306 30 C 5.295728 4.731803 6.659308 13.745449 5.415148 31 C 4.379651 4.266371 5.336992 12.507546 4.775112 32 H 2.094259 2.144530 6.876220 10.879728 1.077355 33 H 3.224549 2.146541 6.090055 12.472449 3.140075 34 H 3.485806 5.403754 1.970502 8.147479 4.730767 35 H 5.066325 5.870419 3.315024 10.915241 6.009331 36 H 7.341727 8.952977 3.340348 7.705040 8.574216 37 H 7.604072 9.498371 4.074768 5.620174 8.837492 38 H 8.823299 10.887690 5.825360 3.481972 9.999583 39 H 7.091645 9.350237 4.862270 3.484481 8.222450 40 H 5.509684 7.694751 2.492161 5.633037 6.771619 41 H 3.961279 4.908531 4.923699 10.758064 4.542991 42 H 6.478366 5.758540 8.249020 14.924080 6.354998 43 H 6.050910 5.203933 7.413686 14.634333 6.075009 44 H 3.282402 3.901272 3.764691 10.637437 4.106548 45 H 2.613196 4.194676 2.693771 8.933677 3.810656 46 H 5.622783 7.070266 2.925514 9.532144 6.709251 47 H 6.653953 7.842345 3.442657 10.483819 7.719862 48 H 5.885561 6.796037 4.133437 11.228575 6.765424 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436323 1.547783 0.000000 14 C 4.696379 2.529180 1.560432 0.000000 15 C 5.865366 3.896806 2.549785 1.529047 0.000000 16 C 5.366275 2.891891 2.504236 1.499542 2.477738 17 C 7.055579 4.643983 4.773108 3.903976 4.683661 18 C 6.702923 4.263238 4.239924 3.656832 4.326625 19 C 10.730888 8.838380 8.884823 8.882449 9.191999 20 C 7.543675 5.242793 5.251825 4.913123 5.438547 21 C 8.526996 6.306735 6.508828 6.130942 6.726416 22 C 9.481666 7.379033 7.568518 7.321344 7.830210 23 C 9.563741 7.550158 7.588015 7.508992 7.869155 24 C 8.701007 6.691026 6.546000 6.559002 6.807630 25 C 7.655345 5.490822 5.291778 5.200810 5.507434 26 C 3.285401 2.527529 1.516868 2.516051 3.004684 27 C 4.012968 3.634663 2.525448 3.555497 3.569365 28 C 4.594273 4.770252 3.793312 4.696533 4.573522 29 C 4.610230 5.105790 4.333937 5.072113 5.081780 30 C 3.982735 4.384467 3.832074 4.406080 4.702687 31 C 3.267995 3.082675 2.547075 3.133268 3.707954 32 H 3.122399 4.452602 5.121442 6.637238 7.566270 33 H 1.077265 2.825045 3.696283 4.708098 5.894014 34 H 4.693610 2.632544 1.919701 2.485206 3.015904 35 H 4.637691 2.754617 2.157689 1.089726 2.154199 36 H 7.921235 5.584568 5.822980 4.937064 5.689252 37 H 8.699852 6.482707 6.813208 6.306014 7.011209 38 H 10.306176 8.250332 8.534685 8.253750 8.806869 39 H 9.006920 7.137735 6.876246 7.026588 7.142757 40 H 7.115688 4.987005 4.558862 4.567106 4.734456 41 H 4.517774 3.892140 2.721474 3.781399 3.656757 42 H 5.433607 6.152779 5.413272 6.115519 6.038220 43 H 4.441312 5.042811 4.676275 5.094426 5.453781 44 H 2.642314 1.086435 2.182589 2.664606 4.135037 45 H 3.274047 1.087406 2.157157 2.844982 4.211324 46 H 6.178740 4.173372 2.770775 2.157402 1.088295 47 H 6.753103 4.686828 3.498804 2.163998 1.088418 48 H 5.816561 4.236165 2.804846 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598631 5.684847 0.000000 20 C 3.586409 2.530904 1.466113 4.218809 0.000000 21 C 4.713989 3.015913 2.496426 3.708662 1.398727 22 C 5.964504 4.393016 3.763987 2.446815 2.417087 23 C 6.305804 5.195765 4.257616 1.427237 2.791573 24 C 5.520897 4.937784 3.753299 2.446975 2.417453 25 C 4.140233 3.760640 2.478907 3.709735 1.398107 26 C 3.835227 6.192169 5.724320 10.263398 6.737373 27 C 4.829022 7.189605 6.533419 10.541571 7.367424 28 C 6.072252 8.468132 7.877780 11.884951 8.743560 29 C 6.522444 8.910952 8.509080 12.905196 9.520550 30 C 5.828074 8.133097 7.910509 12.686970 9.048361 31 C 4.498948 6.780109 6.559996 11.430302 7.715594 32 H 7.054998 8.491525 7.722550 10.091710 8.026198 33 H 5.476287 7.188374 7.020941 11.444597 8.013691 34 H 2.477798 4.222199 3.211616 7.092533 3.809385 35 H 2.117408 4.259054 4.326419 9.774867 5.691086 36 H 3.478919 1.076091 2.207046 6.598472 2.933861 37 H 4.824925 2.719829 2.721746 4.570931 2.155494 38 H 6.851604 5.051566 4.634997 2.666802 3.396735 39 H 6.157434 5.875400 4.619373 2.667673 3.397083 40 H 3.755495 4.031176 2.676363 4.581130 2.144025 41 H 4.849688 7.105762 6.273068 9.809500 6.926050 42 H 7.579714 9.970717 9.581141 13.927791 10.589094 43 H 6.472939 8.681440 8.600561 13.558814 9.809221 44 H 3.045695 4.663172 4.600435 9.538697 5.745198 45 H 2.629422 3.927540 3.453231 7.856552 4.313496 46 H 2.745257 4.784260 4.142029 8.473468 5.015604 47 H 2.699369 4.527228 4.395816 9.380067 5.560172 48 H 3.427709 5.714050 5.375587 10.151010 6.475635 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397344 0.000000 25 C 2.408830 2.782291 2.404398 1.382375 0.000000 26 C 8.015919 9.055273 9.003812 7.891220 6.680167 27 C 8.708990 9.622372 9.375601 8.147220 7.054299 28 C 10.085924 11.003953 10.739461 9.492772 8.420465 29 C 10.820855 11.835738 11.699297 10.512282 9.362616 30 C 10.278497 11.387199 11.411155 10.322163 9.090520 31 C 8.922174 10.050158 10.129321 9.089868 7.830290 32 H 8.945961 9.509492 9.230348 8.339535 7.699703 33 H 8.979021 10.029834 10.218214 9.385234 8.257419 34 H 5.153467 6.031274 5.848692 4.709226 3.525507 35 H 6.801676 8.063665 8.378198 7.512116 6.140201 36 H 2.910885 4.235711 5.266987 5.287556 4.292794 37 H 1.080678 2.126282 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398984 3.862443 39 H 3.862538 3.399313 2.150517 1.080279 2.141602 40 H 3.385980 3.861933 3.384331 2.136880 1.079676 41 H 8.290066 9.091663 8.712549 7.427738 6.432344 42 H 11.895523 12.901778 12.739633 11.533209 10.403156 43 H 10.988172 12.147129 12.256037 11.217116 9.955612 44 H 6.706056 7.876861 8.209118 7.450259 6.202357 45 H 5.305819 6.352970 6.569269 5.800790 4.634831 46 H 6.365128 7.340223 7.213022 6.060458 4.840786 47 H 6.750577 7.895004 8.042831 7.080951 5.780493 48 H 7.781874 8.869208 8.853076 7.736164 6.466594 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711196 2.385750 1.380329 32 H 5.149621 5.149231 5.730187 6.281024 6.275887 33 H 3.380923 4.288231 4.716002 4.429883 3.545416 34 H 3.182047 3.591198 4.972926 5.854771 5.615181 35 H 2.708618 3.937672 4.875912 4.948124 4.036925 36 H 7.235139 8.258242 9.529980 9.937620 9.111305 37 H 8.324015 9.154103 10.513257 11.133292 10.468584 38 H 10.034925 10.648862 12.031304 12.830926 12.334197 39 H 8.109377 8.183237 9.480702 10.594518 10.544388 40 H 5.853408 6.107292 7.455447 8.452902 8.277063 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400768 3.862819 3.371302 2.159251 1.079847 44 H 2.896232 4.194360 5.172795 5.233394 4.260441 45 H 3.444035 4.433392 5.669204 6.124977 5.452127 46 H 3.359998 3.612941 4.718053 5.485949 5.324525 47 H 3.996494 4.612448 5.524007 5.913597 5.448413 48 H 2.664218 3.039706 3.796369 4.215545 3.950407 31 32 33 34 35 31 C 0.000000 32 H 5.733482 0.000000 33 H 2.923008 4.152120 0.000000 34 H 4.416674 5.373880 5.236179 0.000000 35 H 2.802295 7.008358 4.401452 3.493624 0.000000 36 H 7.761637 9.337904 8.024390 5.258290 5.199079 37 H 9.094298 9.389713 9.049177 5.699789 6.827049 38 H 10.982686 10.326638 10.833259 7.060566 8.936079 39 H 9.384619 8.349521 9.759110 4.970002 8.039356 40 H 7.073573 7.171771 7.730645 2.701189 5.585698 41 H 3.358152 5.069552 4.986172 3.153180 4.414158 42 H 3.376682 6.966394 5.203460 6.903963 5.945640 43 H 2.129215 6.955966 3.776904 6.532769 4.528227 44 H 2.969387 5.152375 2.546132 3.532448 2.452458 45 H 4.131318 4.677435 3.708982 2.391550 3.254600 46 H 4.352969 7.437630 6.384546 2.558648 3.053945 47 H 4.501067 8.581887 6.690658 3.844833 2.509812 48 H 3.199774 7.601567 5.768431 3.657291 2.478299 36 37 38 39 40 36 H 0.000000 37 H 2.266483 0.000000 38 H 4.687846 2.450182 0.000000 39 H 6.302274 4.943056 4.290438 0.000000 40 H 4.766391 4.285163 4.942096 2.466782 0.000000 41 H 8.179012 8.846189 10.141890 7.359673 5.433473 42 H 10.992791 12.211376 13.901720 11.576806 9.474458 43 H 9.606772 11.093492 13.060349 11.493213 9.188443 44 H 5.523691 6.714043 8.682946 7.989988 5.784061 45 H 4.824722 5.494435 7.201997 6.325284 4.279322 46 H 5.801813 6.805595 8.361159 6.284932 3.967215 47 H 5.430291 6.940063 8.820095 7.494097 5.126277 48 H 6.718565 8.074001 9.858514 7.989568 5.623327 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653854 6.242866 4.712688 0.000000 45 H 4.477378 7.181870 6.118685 1.767529 0.000000 46 H 3.373978 6.437822 6.188002 4.650858 4.329037 47 H 4.722753 6.817267 6.074884 4.768520 4.904860 48 H 3.317560 5.104876 4.705935 4.427621 4.775499 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390041 0.0703935 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4043977854 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3645526381 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000021 -0.000015 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= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2100 334. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2530 469. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000013 0.000004305 0.000001404 2 9 0.000002384 0.000003543 0.000001642 3 9 -0.000001738 -0.000001432 -0.000000824 4 8 -0.000000801 -0.000000971 -0.000000372 5 7 0.000003741 -0.000000742 0.000000265 6 7 0.000003745 -0.000003010 -0.000000259 7 7 0.000005610 -0.000002313 0.000000181 8 7 -0.000001231 0.000000869 0.000000231 9 7 -0.000003225 -0.000006335 -0.000002699 10 6 0.000004818 -0.000003713 -0.000000305 11 6 0.000005050 -0.000000524 0.000000651 12 6 0.000002402 0.000000339 0.000000581 13 6 0.000000377 0.000000830 0.000000266 14 6 -0.000000790 0.000002520 0.000000746 15 6 -0.000003004 0.000002770 0.000000430 16 6 -0.000000822 0.000002457 0.000000642 17 6 -0.000000206 0.000002954 0.000000924 18 6 -0.000001021 0.000001022 0.000000233 19 6 -0.000002918 -0.000005016 -0.000002286 20 6 -0.000001514 -0.000000396 -0.000000442 21 6 -0.000000906 -0.000000417 -0.000000356 22 6 -0.000001314 -0.000001904 -0.000000932 23 6 -0.000002477 -0.000003446 -0.000001618 24 6 -0.000002978 -0.000003567 -0.000001718 25 6 -0.000002422 -0.000002086 -0.000001064 26 6 0.000000276 0.000000901 0.000000286 27 6 -0.000000763 -0.000000374 -0.000000270 28 6 -0.000000819 -0.000000153 -0.000000154 29 6 0.000000310 0.000001231 0.000000468 30 6 0.000001372 0.000002472 0.000001107 31 6 0.000001376 0.000002250 0.000000991 32 1 0.000005179 -0.000005152 -0.000000829 33 1 0.000005484 0.000000767 0.000001263 34 1 -0.000001019 -0.000000886 -0.000000544 35 1 -0.000000022 0.000003815 0.000001296 36 1 -0.000000116 0.000003475 0.000001188 37 1 -0.000000197 0.000000857 0.000000250 38 1 -0.000001001 -0.000001844 -0.000000834 39 1 -0.000003688 -0.000004799 -0.000002276 40 1 -0.000002870 -0.000002110 -0.000001221 41 1 -0.000001578 -0.000001494 -0.000000798 42 1 0.000000271 0.000001335 0.000000515 43 1 0.000002181 0.000003638 0.000001628 44 1 0.000003195 0.000001836 0.000001187 45 1 0.000002394 -0.000000007 0.000000424 46 1 -0.000003835 0.000001506 -0.000000175 47 1 -0.000003785 0.000004047 0.000000707 48 1 -0.000003090 0.000002949 0.000000466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006335 RMS 0.000002236 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 0.000000048 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 71 DE= -2.64D-11 DEPred=-1.93D-11 R= 1.37D+00 Trust test= 1.37D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00211 0.00262 0.00292 0.00347 0.00612 Eigenvalues --- 0.00859 0.01141 0.01377 0.01690 0.01792 Eigenvalues --- 0.01840 0.01886 0.01925 0.02110 0.02123 Eigenvalues --- 0.02183 0.02193 0.02227 0.02235 0.02242 Eigenvalues --- 0.02249 0.02257 0.02269 0.02280 0.02284 Eigenvalues --- 0.02298 0.02311 0.02319 0.02326 0.02536 Eigenvalues --- 0.02643 0.02734 0.02938 0.03869 0.04591 Eigenvalues --- 0.04983 0.05100 0.05377 0.05444 0.05624 Eigenvalues --- 0.05704 0.05894 0.06108 0.06511 0.06856 Eigenvalues --- 0.07484 0.08061 0.08315 0.09625 0.12806 Eigenvalues --- 0.15450 0.15628 0.15831 0.15903 0.15980 Eigenvalues --- 0.15999 0.16001 0.16003 0.16004 0.16008 Eigenvalues --- 0.16048 0.16075 0.16246 0.16855 0.17380 Eigenvalues --- 0.19050 0.19335 0.20687 0.22053 0.22179 Eigenvalues --- 0.22835 0.22927 0.23159 0.23893 0.23936 Eigenvalues --- 0.24445 0.24609 0.24696 0.24984 0.25002 Eigenvalues --- 0.25286 0.25577 0.25806 0.26116 0.27030 Eigenvalues --- 0.29494 0.29861 0.30859 0.31561 0.32407 Eigenvalues --- 0.33430 0.34308 0.34721 0.34951 0.35035 Eigenvalues --- 0.35098 0.35183 0.35320 0.35841 0.35946 Eigenvalues --- 0.35954 0.35990 0.36024 0.36093 0.36167 Eigenvalues --- 0.36391 0.36482 0.36582 0.36838 0.38086 Eigenvalues --- 0.39351 0.40675 0.41517 0.42451 0.42922 Eigenvalues --- 0.43245 0.43909 0.46111 0.46266 0.46727 Eigenvalues --- 0.47201 0.47539 0.47603 0.48125 0.48361 Eigenvalues --- 0.48838 0.49347 0.50190 0.52179 0.52850 Eigenvalues --- 0.53314 0.53761 0.54742 0.55882 0.60236 Eigenvalues --- 0.63703 0.67296 1.28702 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-4.90747549D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.10833209D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004557 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 -0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 -0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 -0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 -0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 -0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 -0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 -0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 -0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 -0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 -0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 -0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 -0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 -0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 -0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 -0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 -0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 -0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 -0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85595 -0.00000 0.00000 0.00000 0.00000 1.85596 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12652 -0.00000 0.00000 0.00000 0.00000 2.12652 A5 2.23828 -0.00000 0.00000 -0.00000 -0.00000 2.23828 A6 1.78433 -0.00000 0.00000 -0.00000 -0.00000 1.78433 A7 1.78512 0.00000 0.00000 0.00000 0.00000 1.78512 A8 1.95843 0.00000 0.00000 -0.00000 -0.00000 1.95843 A9 2.01205 0.00000 0.00000 0.00000 0.00000 2.01205 A10 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A11 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A12 1.92748 -0.00000 0.00000 -0.00000 -0.00000 1.92748 A13 2.13866 0.00000 0.00000 -0.00000 -0.00000 2.13866 A14 2.21698 0.00000 0.00000 0.00000 0.00000 2.21698 A15 1.97194 0.00000 0.00000 0.00000 0.00000 1.97194 A16 1.87898 -0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.88470 -0.00000 0.00000 -0.00000 -0.00000 1.88470 A18 1.93174 -0.00000 0.00000 -0.00000 -0.00000 1.93174 A19 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A20 1.89888 0.00000 0.00000 -0.00000 -0.00000 1.89888 A21 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000287 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-2.445646D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901833 8.101483 6.704204 2 9 0 -1.704630 11.027355 3.033238 3 9 0 2.317933 9.179449 -0.077767 4 8 0 1.178731 8.316913 4.486453 5 7 0 1.080387 11.284865 4.982751 6 7 0 2.362975 11.070294 5.339874 7 7 0 2.165360 13.019818 4.214708 8 7 0 -0.479051 7.325822 6.511559 9 7 0 3.573582 4.012749 12.031489 10 6 0 2.969488 12.137824 4.858368 11 6 0 0.983817 12.443676 4.310759 12 6 0 0.046618 10.313050 5.239230 13 6 0 0.063800 9.133623 4.237089 14 6 0 -1.256561 8.316968 4.394167 15 6 0 -1.258378 7.086937 3.485869 16 6 0 -1.425890 7.893478 5.822666 17 6 0 -2.170075 7.374669 8.070931 18 6 0 -0.876428 7.028215 7.795199 19 6 0 2.818871 4.523970 11.315285 20 6 0 0.069652 6.386335 8.713029 21 6 0 -0.205978 6.278609 10.080091 22 6 0 0.689052 5.667163 10.935964 23 6 0 1.889057 5.153205 10.434083 24 6 0 2.177844 5.258742 9.070985 25 6 0 1.273017 5.869910 8.223211 26 6 0 0.190199 9.631058 2.809689 27 6 0 1.219921 9.176787 1.992226 28 6 0 1.314266 9.633884 0.690923 29 6 0 0.417208 10.536734 0.151823 30 6 0 -0.612059 11.000280 0.959346 31 6 0 -0.703514 10.541395 2.257948 32 1 0 4.029038 12.287962 4.982888 33 1 0 0.047244 12.817217 3.931553 34 1 0 1.001549 7.861365 5.326695 35 1 0 -2.084778 8.971386 4.123431 36 1 0 -2.727146 7.231307 8.980377 37 1 0 -1.121305 6.686823 10.484322 38 1 0 0.469776 5.590362 11.990853 39 1 0 3.104847 4.860902 8.684473 40 1 0 1.489996 5.946550 7.168343 41 1 0 1.939331 8.473087 2.379000 42 1 0 0.526712 10.869001 -0.869543 43 1 0 -1.338843 11.711813 0.596612 44 1 0 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6.239961 9.476325 4.995078 5.949117 18 C 2.538590 6.273382 8.764437 4.102709 5.464253 19 C 8.172338 11.460732 12.317712 7.981817 9.425126 20 C 3.975781 7.546335 9.493911 4.777146 6.239564 21 C 4.689042 8.628713 10.861265 6.112355 7.259491 22 C 6.060376 9.844514 11.674402 6.989789 8.194661 23 C 6.749591 10.109043 11.264704 6.774062 8.244285 24 C 6.283785 9.208958 9.954458 5.600765 7.364254 25 C 4.971587 7.899459 8.997285 4.467670 6.313433 26 C 5.202644 2.364317 3.615052 2.348556 2.872232 27 C 6.351997 3.614043 2.343183 2.638608 3.661517 28 C 7.502219 4.067178 1.343407 4.019805 4.604371 29 C 7.738228 3.611850 2.346847 4.929152 4.933292 30 C 6.830043 2.344242 3.602206 4.779945 4.374146 31 C 5.527655 1.356269 4.054578 3.668434 3.340600 32 H 8.278074 6.185889 6.180692 4.913241 3.114602 33 H 6.214725 2.660759 5.870607 4.673427 2.126148 34 H 4.146273 4.754666 5.716505 0.972072 3.441637 35 H 2.843360 2.357974 6.089107 3.348225 4.013587 36 H 2.443090 7.129094 10.549789 6.052253 6.849062 37 H 4.411443 8.642866 11.384167 6.627351 7.500448 38 H 6.754416 10.701767 12.725911 8.015779 9.050619 39 H 7.106549 9.648455 9.800302 5.768648 7.685602 40 H 4.913992 7.288300 7.977671 3.592776 5.782923 41 H 6.502488 4.497863 2.584180 2.245944 3.927264 42 H 8.762176 4.498407 2.586498 5.968667 5.893119 43 H 7.264991 2.557231 4.498852 5.744075 5.027244 44 H 3.697159 2.322662 6.407236 3.345403 2.051715 45 H 3.622442 3.890768 6.706721 2.571386 2.056593 46 H 4.225126 4.805214 5.411463 2.564166 5.211197 47 H 3.539556 4.577296 6.402702 3.901769 5.932278 48 H 4.648276 3.725634 4.679560 3.268537 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844692 6.685060 0.000000 9 N 9.800625 12.008849 7.607228 0.000000 10 C 1.318834 1.356036 6.146611 10.855204 0.000000 11 C 2.201665 1.318032 5.759856 11.721651 2.082381 12 C 2.439070 3.586824 3.289176 9.913024 3.466702 13 C 3.202037 4.418096 2.955680 9.964668 4.225427 14 C 4.645020 5.818810 2.463786 10.009260 5.716110 15 C 5.693739 6.888561 3.133563 10.287181 6.728303 16 C 4.967973 6.462350 1.301273 8.865905 6.185765 17 C 6.454833 8.095318 2.300780 7.744555 7.708652 18 C 5.732431 7.613915 1.376303 6.844105 7.037340 19 C 8.875119 11.091650 6.465481 1.159261 9.984249 20 C 6.211037 8.284321 2.455642 5.378068 7.506469 21 C 7.213143 9.244991 3.729027 4.819456 8.466426 22 C 7.956889 10.070566 4.867338 3.501110 9.165534 23 C 7.822245 10.031978 5.070937 2.586498 9.002268 24 C 6.908662 9.155211 4.228780 3.502166 8.105221 25 C 6.045300 8.245336 2.849417 4.821268 7.313476 26 C 3.632382 4.166418 4.412012 11.316108 4.266780 27 C 4.012317 4.538962 5.170778 11.532295 4.476996 28 C 4.977531 4.960442 6.513290 12.857298 5.135862 29 C 5.566558 5.072355 7.180493 13.915874 5.588308 30 C 5.295730 4.731805 6.659310 13.745456 5.415151 31 C 4.379653 4.266373 5.336994 12.507553 4.775114 32 H 2.094259 2.144530 6.876231 10.879770 1.077355 33 H 3.224549 2.146541 6.090061 12.472478 3.140075 34 H 3.485812 5.403759 1.970504 8.147482 4.730773 35 H 5.066326 5.870418 3.315025 10.915242 6.009331 36 H 7.341691 8.952937 3.340348 7.705035 8.574176 37 H 7.603971 9.498266 4.074758 5.620175 8.837384 38 H 8.823230 10.887619 5.825355 3.481972 9.999508 39 H 7.091775 9.350366 4.862274 3.484479 8.222590 40 H 5.509823 7.694881 2.492168 5.633037 6.771761 41 H 3.961279 4.908531 4.923702 10.758065 4.542993 42 H 6.478367 5.758541 8.249021 14.924083 6.355001 43 H 6.050912 5.203935 7.413687 14.634341 6.075012 44 H 3.282402 3.901272 3.764697 10.637456 4.106548 45 H 2.613196 4.194675 2.693781 8.933699 3.810655 46 H 5.622787 7.070271 2.925500 9.532118 6.709257 47 H 6.653955 7.842346 3.442647 10.483797 7.719864 48 H 5.885561 6.796039 4.133427 11.228553 6.765426 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436323 1.547783 0.000000 14 C 4.696379 2.529180 1.560433 0.000000 15 C 5.865367 3.896806 2.549785 1.529047 0.000000 16 C 5.366270 2.891886 2.504234 1.499542 2.477739 17 C 7.055549 4.643957 4.773098 3.903977 4.683672 18 C 6.702914 4.263230 4.239920 3.656831 4.326623 19 C 10.730915 8.838397 8.884828 8.882446 9.191981 20 C 7.543677 5.242795 5.251825 4.913121 5.438539 21 C 8.526949 6.306699 6.508806 6.130935 6.726418 22 C 9.481633 7.379008 7.568501 7.321338 7.830208 23 C 9.563761 7.550171 7.588019 7.508988 7.869139 24 C 8.701077 6.691076 6.546025 6.559003 6.807602 25 C 7.655411 5.490873 5.291805 5.200812 5.507407 26 C 3.285402 2.527529 1.516868 2.516052 3.004687 27 C 4.012967 3.634663 2.525448 3.555499 3.569370 28 C 4.594273 4.770252 3.793313 4.696534 4.573527 29 C 4.610230 5.105789 4.333937 5.072114 5.081786 30 C 3.982736 4.384467 3.832074 4.406080 4.702691 31 C 3.267996 3.082675 2.547075 3.133268 3.707956 32 H 3.122399 4.452602 5.121444 6.637240 7.566273 33 H 1.077265 2.825044 3.696281 4.708096 5.894013 34 H 4.693614 2.632547 1.919702 2.485205 3.015899 35 H 4.637689 2.754617 2.157689 1.089726 2.154199 36 H 7.921198 5.584539 5.822969 4.937065 5.689266 37 H 8.699757 6.482634 6.813165 6.306002 7.011222 38 H 10.306114 8.250288 8.534657 8.253742 8.806873 39 H 9.007031 7.137813 6.876288 7.026592 7.142720 40 H 7.115803 4.987097 4.558917 4.567112 4.734412 41 H 4.517773 3.892139 2.721474 3.781402 3.656762 42 H 5.433607 6.152779 5.413272 6.115520 6.038225 43 H 4.441313 5.042811 4.676275 5.094425 5.453784 44 H 2.642314 1.086435 2.182588 2.664604 4.135036 45 H 3.274047 1.087406 2.157157 2.844981 4.211323 46 H 6.178744 4.173372 2.770777 2.157402 1.088295 47 H 6.753103 4.686827 3.498805 2.163998 1.088418 48 H 5.816562 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598628 5.684846 0.000000 20 C 3.586408 2.530903 1.466113 4.218808 0.000000 21 C 4.713985 3.015916 2.496426 3.708662 1.398726 22 C 5.964501 4.393017 3.763986 2.446814 2.417086 23 C 6.305802 5.195763 4.257614 1.427237 2.791572 24 C 5.520898 4.937779 3.753298 2.446974 2.417452 25 C 4.140235 3.760635 2.478907 3.709735 1.398107 26 C 3.835226 6.192161 5.724317 10.263402 6.737372 27 C 4.829023 7.189601 6.533417 10.541573 7.367424 28 C 6.072253 8.468129 7.877779 11.884953 8.743559 29 C 6.522443 8.910946 8.509078 12.905200 9.520549 30 C 5.828072 8.133088 7.910505 12.686975 9.048360 31 C 4.498945 6.780098 6.559992 11.430308 7.715593 32 H 7.054995 8.491494 7.722541 10.091745 8.026201 33 H 5.476280 7.188344 7.020932 11.444621 8.013692 34 H 2.477797 4.222192 3.211612 7.092536 3.809383 35 H 2.117408 4.259054 4.326420 9.774867 5.691086 36 H 3.478919 1.076091 2.207045 6.598467 2.933859 37 H 4.824917 2.719835 2.721744 4.570932 2.155494 38 H 6.851600 5.051569 4.634997 2.666802 3.396734 39 H 6.157437 5.875395 4.619372 2.667672 3.397083 40 H 3.755498 4.031167 2.676361 4.581131 2.144024 41 H 4.849690 7.105760 6.273068 9.809501 6.926049 42 H 7.579713 9.970713 9.581138 13.927794 10.589093 43 H 6.472936 8.681429 8.600557 13.558820 9.809220 44 H 3.045688 4.663145 4.600427 9.538714 5.745199 45 H 2.629417 3.927510 3.453222 7.856572 4.313498 46 H 2.745256 4.784268 4.142024 8.473443 5.015591 47 H 2.699372 4.527249 4.395819 9.380047 5.560167 48 H 3.427709 5.714060 5.375584 10.150990 6.475626 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398588 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015898 9.055256 9.003815 7.891243 6.680192 27 C 8.708971 9.622356 9.375602 8.147241 7.054320 28 C 10.085905 11.003937 10.739462 9.492791 8.420485 29 C 10.820836 11.835722 11.699299 10.512302 9.362637 30 C 10.278476 11.387183 11.411158 10.322186 9.090542 31 C 8.922153 10.050141 10.129324 9.089892 7.830314 32 H 8.945902 9.509448 9.230375 8.339628 7.699789 33 H 8.978978 10.029804 10.218232 9.385296 8.257478 34 H 5.153446 6.031258 5.848693 4.709249 3.525535 35 H 6.801671 8.063661 8.378198 7.512121 6.140207 36 H 2.910891 4.235714 5.266982 5.287547 4.292785 37 H 1.080678 2.126284 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861934 3.384332 2.136881 1.079676 41 H 8.290048 9.091647 8.712550 7.427757 6.432365 42 H 11.895504 12.901763 12.739635 11.533228 10.403176 43 H 10.988151 12.147113 12.256040 11.217140 9.955635 44 H 6.706022 7.876839 8.209131 7.450304 6.202402 45 H 5.305777 6.352943 6.569284 5.800847 4.634891 46 H 6.365127 7.340216 7.213000 6.060420 4.840749 47 H 6.750593 7.895012 8.042814 7.080912 5.780454 48 H 7.781873 8.869202 8.853059 7.736137 6.466568 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380329 32 H 5.149624 5.149234 5.730191 6.281027 6.275890 33 H 3.380921 4.288228 4.715999 4.429880 3.545413 34 H 3.182047 3.591199 4.972927 5.854772 5.615182 35 H 2.708617 3.937672 4.875912 4.948123 4.036923 36 H 7.235130 8.258237 9.529976 9.937614 9.111295 37 H 8.323975 9.154068 10.513222 11.133255 10.468544 38 H 10.034897 10.648836 12.031278 12.830900 12.334169 39 H 8.109418 8.183274 9.480737 10.594555 10.544427 40 H 5.853456 6.107337 7.455487 8.452942 8.277106 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396152 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896232 4.194360 5.172795 5.233393 4.260441 45 H 3.444035 4.433392 5.669203 6.124977 5.452127 46 H 3.360005 3.612951 4.718064 5.485959 5.324532 47 H 3.996496 4.612452 5.524011 5.913600 5.448414 48 H 2.664220 3.039708 3.796373 4.215549 3.950412 31 32 33 34 35 31 C 0.000000 32 H 5.733485 0.000000 33 H 2.923006 4.152120 0.000000 34 H 4.416674 5.373887 5.236181 0.000000 35 H 2.802293 7.008358 4.401449 3.493623 0.000000 36 H 7.761625 9.337864 8.024354 5.258282 5.199080 37 H 9.094257 9.389599 9.049089 5.699752 6.827037 38 H 10.982658 10.326557 10.833203 7.060541 8.936073 39 H 9.384660 8.349676 9.759208 4.970041 8.039365 40 H 7.073618 7.171922 7.730745 2.701252 5.585708 41 H 3.358151 5.069554 4.986169 3.153181 4.414159 42 H 3.376682 6.966397 5.203457 6.903964 5.945639 43 H 2.129215 6.955969 3.776902 6.532769 4.528224 44 H 2.969387 5.152374 2.546131 3.532450 2.452457 45 H 4.131318 4.677435 3.708981 2.391553 3.254601 46 H 4.352975 7.437637 6.384547 2.558642 3.053945 47 H 4.501067 8.581890 6.690655 3.844830 2.509811 48 H 3.199777 7.601570 5.768431 3.657283 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266503 0.000000 38 H 4.687854 2.450184 0.000000 39 H 6.302263 4.943056 4.290438 0.000000 40 H 4.766377 4.285162 4.942096 2.466784 0.000000 41 H 8.179010 8.846156 10.141865 7.359708 5.433517 42 H 10.992786 12.211340 13.901693 11.576842 9.474496 43 H 9.606760 11.093451 13.060321 11.493253 9.188484 44 H 5.523660 6.713973 8.682905 7.990058 5.784139 45 H 4.824687 5.494352 7.201948 6.325370 4.279427 46 H 5.801823 6.805605 8.361159 6.284883 3.967156 47 H 5.430317 6.940099 8.820115 7.494040 5.126210 48 H 6.718579 8.074009 9.858514 7.989532 5.623288 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653854 6.242866 4.712688 0.000000 45 H 4.477378 7.181870 6.118685 1.767529 0.000000 46 H 3.373989 6.437833 6.188009 4.650858 4.329035 47 H 4.722758 6.817270 6.074883 4.768517 4.904859 48 H 3.317560 5.104882 4.705940 4.427621 4.775497 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390045 0.0703933 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4045345283 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3646893787 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000024 0.000015 -0.000021 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2172. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1711 1594. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2172. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 2980 2432. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000013 0.000004348 0.000001576 2 9 0.000002417 0.000003535 0.000001612 3 9 -0.000001709 -0.000001457 -0.000000842 4 8 -0.000000620 -0.000000990 -0.000000512 5 7 0.000003644 -0.000001091 0.000000345 6 7 0.000003479 -0.000002747 -0.000000310 7 7 0.000006117 -0.000002308 0.000000295 8 7 -0.000001241 0.000000968 -0.000000110 9 7 -0.000003336 -0.000006256 -0.000002776 10 6 0.000004853 -0.000003491 -0.000000474 11 6 0.000005041 -0.000000848 0.000000745 12 6 0.000002481 0.000000470 0.000000565 13 6 0.000000027 0.000000757 0.000000257 14 6 -0.000000785 0.000002585 0.000000677 15 6 -0.000003034 0.000002859 0.000000456 16 6 -0.000000564 0.000002291 0.000000800 17 6 -0.000000589 0.000002897 0.000000918 18 6 -0.000000963 0.000001252 0.000000201 19 6 -0.000002738 -0.000005104 -0.000002192 20 6 -0.000001445 -0.000000500 -0.000000382 21 6 -0.000001017 -0.000000393 -0.000000249 22 6 -0.000001500 -0.000001905 -0.000000915 23 6 -0.000002362 -0.000003525 -0.000001562 24 6 -0.000002872 -0.000003535 -0.000001744 25 6 -0.000002441 -0.000002029 -0.000001210 26 6 0.000000351 0.000000820 0.000000446 27 6 -0.000000708 -0.000000438 -0.000000238 28 6 -0.000000819 -0.000000142 -0.000000153 29 6 0.000000354 0.000001213 0.000000423 30 6 0.000001328 0.000002518 0.000001115 31 6 0.000001234 0.000002384 0.000001021 32 1 0.000005124 -0.000005168 -0.000000858 33 1 0.000005332 0.000000889 0.000001233 34 1 -0.000001029 -0.000000977 -0.000000474 35 1 -0.000000027 0.000003779 0.000001297 36 1 -0.000000135 0.000003485 0.000001157 37 1 -0.000000162 0.000000755 0.000000242 38 1 -0.000001034 -0.000001866 -0.000000786 39 1 -0.000003641 -0.000004773 -0.000002298 40 1 -0.000002835 -0.000002063 -0.000001223 41 1 -0.000001576 -0.000001515 -0.000000797 42 1 0.000000266 0.000001336 0.000000504 43 1 0.000002190 0.000003631 0.000001634 44 1 0.000003168 0.000001876 0.000001203 45 1 0.000002403 -0.000000019 0.000000410 46 1 -0.000003790 0.000001491 -0.000000159 47 1 -0.000003759 0.000004063 0.000000709 48 1 -0.000003092 0.000002941 0.000000422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006256 RMS 0.000002236 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 0.000000054 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 72 DE= -3.23D-11 DEPred=-2.45D-11 R= 1.32D+00 Trust test= 1.32D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00203 0.00237 0.00298 0.00344 0.00613 Eigenvalues --- 0.00861 0.01140 0.01379 0.01690 0.01791 Eigenvalues --- 0.01840 0.01888 0.01925 0.02109 0.02123 Eigenvalues --- 0.02183 0.02193 0.02227 0.02238 0.02242 Eigenvalues --- 0.02249 0.02257 0.02269 0.02280 0.02285 Eigenvalues --- 0.02298 0.02312 0.02319 0.02325 0.02540 Eigenvalues --- 0.02654 0.02735 0.02932 0.03872 0.04605 Eigenvalues --- 0.04976 0.05131 0.05375 0.05453 0.05624 Eigenvalues --- 0.05705 0.05887 0.06130 0.06512 0.06893 Eigenvalues --- 0.07493 0.08153 0.08360 0.09629 0.12812 Eigenvalues --- 0.15447 0.15659 0.15837 0.15903 0.15981 Eigenvalues --- 0.15999 0.16001 0.16003 0.16004 0.16008 Eigenvalues --- 0.16050 0.16082 0.16246 0.16876 0.17378 Eigenvalues --- 0.19042 0.19337 0.20628 0.22052 0.22161 Eigenvalues --- 0.22852 0.22917 0.23164 0.23887 0.23938 Eigenvalues --- 0.24388 0.24607 0.24686 0.24984 0.25003 Eigenvalues --- 0.25296 0.25566 0.25805 0.26181 0.27031 Eigenvalues --- 0.29523 0.29905 0.30892 0.31603 0.32434 Eigenvalues --- 0.33419 0.34255 0.34740 0.34952 0.35032 Eigenvalues --- 0.35098 0.35188 0.35325 0.35840 0.35945 Eigenvalues --- 0.35954 0.35990 0.36024 0.36098 0.36165 Eigenvalues --- 0.36394 0.36481 0.36563 0.36834 0.38104 Eigenvalues --- 0.39347 0.40689 0.41544 0.42456 0.42925 Eigenvalues --- 0.43295 0.43951 0.46106 0.46229 0.46740 Eigenvalues --- 0.47204 0.47533 0.47606 0.48134 0.48382 Eigenvalues --- 0.48840 0.49361 0.50242 0.52135 0.52841 Eigenvalues --- 0.53307 0.53753 0.54783 0.55885 0.60228 Eigenvalues --- 0.63783 0.67290 1.28746 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-5.43324628D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.03019999D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005182 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 -0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65388 R6 1.83695 0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 -0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 -0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 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R35 2.60992 0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 -0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 -0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 -0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85596 0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -0.01043 D103 -0.00195 -0.00000 0.00000 0.00000 0.00000 -0.00195 D104 3.13706 0.00000 0.00000 0.00000 0.00000 3.13706 D105 0.02911 0.00000 0.00000 0.00000 0.00000 0.02911 D106 -3.13400 0.00000 0.00000 0.00000 0.00000 -3.13400 D107 -3.11849 0.00000 0.00000 -0.00000 -0.00000 -3.11849 D108 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D109 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D110 -0.00111 0.00000 0.00000 -0.00000 -0.00000 -0.00111 D111 0.00276 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D112 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D113 -3.13831 -0.00000 0.00000 -0.00000 -0.00000 -3.13831 D114 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00169 D115 0.00455 -0.00000 0.00000 0.00000 0.00000 0.00455 D116 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D117 -0.00481 -0.00000 0.00000 -0.00000 -0.00000 -0.00481 D118 3.13355 0.00000 0.00000 0.00000 0.00000 3.13356 D119 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D120 -0.00300 -0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12212 0.00000 0.00000 0.00000 0.00000 3.12212 D122 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D123 -0.01631 -0.00000 0.00000 0.00000 0.00000 -0.01631 D124 -3.13658 -0.00000 0.00000 0.00000 0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000326 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-2.701759D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901850 8.101455 6.704199 2 9 0 -1.704618 11.027376 3.033250 3 9 0 2.317905 9.179424 -0.077780 4 8 0 1.178721 8.316899 4.486445 5 7 0 1.080413 11.284851 4.982746 6 7 0 2.363001 11.070265 5.339858 7 7 0 2.165401 13.019793 4.214698 8 7 0 -0.479055 7.325835 6.511565 9 7 0 3.573600 4.012797 12.031504 10 6 0 2.969523 12.137787 4.858349 11 6 0 0.983852 12.443665 4.310757 12 6 0 0.046634 10.313048 5.239232 13 6 0 0.063797 9.133621 4.237089 14 6 0 -1.256571 8.316980 4.394172 15 6 0 -1.258406 7.086953 3.485869 16 6 0 -1.425896 7.893483 5.822670 17 6 0 -2.170093 7.374637 8.070924 18 6 0 -0.876437 7.028208 7.795200 19 6 0 2.818884 4.524008 11.315296 20 6 0 0.069647 6.386336 8.713031 21 6 0 -0.206022 6.278532 10.080079 22 6 0 0.689013 5.667097 10.935955 23 6 0 1.889065 5.153229 10.434092 24 6 0 2.177891 5.258844 9.071008 25 6 0 1.273057 5.869999 8.223231 26 6 0 0.190193 9.631057 2.809689 27 6 0 1.219905 9.176773 1.992219 28 6 0 1.314248 9.633870 0.690916 29 6 0 0.417197 10.536732 0.151822 30 6 0 -0.612059 11.000290 0.959352 31 6 0 -0.703512 10.541405 2.257954 32 1 0 4.029076 12.287912 4.982860 33 1 0 0.047280 12.817219 3.931561 34 1 0 1.001542 7.861357 5.326690 35 1 0 -2.084783 8.971407 4.123446 36 1 0 -2.727169 7.231261 8.980364 37 1 0 -1.121387 6.686672 10.484300 38 1 0 0.469705 5.590235 11.990833 39 1 0 3.104928 4.861074 8.684508 40 1 0 1.490069 5.946699 7.168375 41 1 0 1.939309 8.473065 2.378988 42 1 0 0.526699 10.868999 -0.869545 43 1 0 -1.338837 11.711832 0.596623 44 1 0 -0.907922 10.830802 5.206127 45 1 0 0.197131 9.919346 6.241629 46 1 0 -0.406028 6.452286 3.720466 47 1 0 -2.172345 6.512847 3.626481 48 1 0 -1.194053 7.384751 2.440862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844609 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649292 4.215698 4.782660 0.000000 5 N 5.381062 3.409285 5.618998 3.010767 0.000000 6 N 6.196283 4.676302 5.738302 3.116385 1.348558 7 N 7.487636 4.510276 5.761689 4.812961 2.185662 8 N 2.551202 5.225139 7.394474 2.798489 4.521397 9 N 9.328920 12.571096 13.225186 9.010474 10.429944 10 C 7.360174 5.139221 5.791536 4.236092 2.076466 11 C 6.299367 3.296326 5.629762 4.135098 1.343035 12 C 3.966211 2.905770 5.891892 2.415144 1.441834 13 C 3.993377 2.857066 4.868387 1.404375 2.493452 14 C 2.844225 3.065796 5.789563 2.437040 3.823110 15 C 3.753368 3.991353 5.465164 2.907492 5.033196 16 C 1.731700 4.204740 7.105280 2.957839 4.299818 17 C 1.712212 6.239978 9.476326 4.995088 5.949151 18 C 2.538591 6.273388 8.764437 4.102714 5.464263 19 C 8.172341 11.460722 12.317713 7.981814 9.425098 20 C 3.975781 7.546335 9.493912 4.777149 6.239561 21 C 4.689041 8.628738 10.861284 6.112381 7.259543 22 C 6.060376 9.844531 11.674420 6.989810 8.194696 23 C 6.749593 10.109036 11.264706 6.774061 8.244263 24 C 6.283788 9.208928 9.954440 5.600737 7.364177 25 C 4.971590 7.899430 8.997266 4.467638 6.313357 26 C 5.202655 2.364317 3.615052 2.348555 2.872230 27 C 6.352002 3.614043 2.343183 2.638606 3.661517 28 C 7.502223 4.067178 1.343407 4.019804 4.604370 29 C 7.738235 3.611850 2.346847 4.929151 4.933291 30 C 6.830055 2.344243 3.602206 4.779945 4.374145 31 C 5.527670 1.356269 4.054578 3.668433 3.340598 32 H 8.278114 6.185885 6.180687 4.913237 3.114602 33 H 6.214767 2.660760 5.870614 4.673429 2.126149 34 H 4.146281 4.754665 5.716504 0.972072 3.441632 35 H 2.843361 2.357977 6.089107 3.348225 4.013587 36 H 2.443088 7.129113 10.549790 6.052264 6.849103 37 H 4.411442 8.642916 11.384203 6.627398 7.500551 38 H 6.754414 10.701797 12.725940 8.015812 9.050685 39 H 7.106552 9.648406 9.800268 5.768599 7.685481 40 H 4.913999 7.288248 7.977630 3.592706 5.782790 41 H 6.502489 4.497863 2.584180 2.245942 3.927264 42 H 8.762182 4.498407 2.586498 5.968666 5.893118 43 H 7.265006 2.557231 4.498852 5.744074 5.027242 44 H 3.697202 2.322662 6.407236 3.345404 2.051715 45 H 3.622484 3.890768 6.706721 2.571387 2.056593 46 H 4.225109 4.805210 5.411448 2.564164 5.211194 47 H 3.539520 4.577298 6.402696 3.901767 5.932277 48 H 4.648255 3.725630 4.679557 3.268542 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844681 6.685050 0.000000 9 N 9.800588 12.008807 7.607230 0.000000 10 C 1.318834 1.356036 6.146600 10.855161 0.000000 11 C 2.201665 1.318032 5.759846 11.721614 2.082381 12 C 2.439070 3.586825 3.289167 9.913001 3.466703 13 C 3.202035 4.418096 2.955676 9.964660 4.225426 14 C 4.645019 5.818810 2.463788 10.009264 5.716109 15 C 5.693737 6.888558 3.133575 10.287205 6.728299 16 C 4.967977 6.462356 1.301272 8.865906 6.185770 17 C 6.454869 8.095355 2.300780 7.744557 7.708689 18 C 5.732442 7.613926 1.376304 6.844107 7.037351 19 C 8.875087 11.091614 6.465483 1.159261 9.984212 20 C 6.211035 8.284319 2.455643 5.378070 7.506467 21 C 7.213203 9.245050 3.729033 4.819456 8.466489 22 C 7.956932 10.070608 4.867342 3.501110 9.165580 23 C 7.822221 10.031951 5.070939 2.586497 9.002241 24 C 6.908571 9.155120 4.228778 3.502167 8.105124 25 C 6.045212 8.245251 2.849413 4.821269 7.313385 26 C 3.632378 4.166417 4.412010 11.316101 4.266776 27 C 4.012314 4.538962 5.170776 11.532292 4.476993 28 C 4.977527 4.960441 6.513288 12.857296 5.135858 29 C 5.566554 5.072353 7.180491 13.915870 5.588304 30 C 5.295726 4.731803 6.659308 13.745448 5.415147 31 C 4.379650 4.266371 5.336991 12.507545 4.775111 32 H 2.094259 2.144530 6.876219 10.879723 1.077355 33 H 3.224549 2.146541 6.090053 12.472444 3.140075 34 H 3.485805 5.403754 1.970502 8.147479 4.730766 35 H 5.066324 5.870418 3.315024 10.915241 6.009330 36 H 7.341735 8.952983 3.340348 7.705041 8.574223 37 H 7.604086 9.498384 4.074769 5.620174 8.837507 38 H 8.823308 10.887699 5.825361 3.481972 9.999593 39 H 7.091628 9.350220 4.862269 3.484481 8.222432 40 H 5.509666 7.694735 2.492160 5.633037 6.771601 41 H 3.961277 4.908532 4.923699 10.758065 4.542991 42 H 6.478363 5.758540 8.249020 14.924079 6.354996 43 H 6.050908 5.203932 7.413686 14.634332 6.075007 44 H 3.282402 3.901272 3.764689 10.637433 4.106548 45 H 2.613197 4.194676 2.693769 8.933672 3.810656 46 H 5.622782 7.070266 2.925518 9.532150 6.709251 47 H 6.653952 7.842345 3.442658 10.483823 7.719861 48 H 5.885561 6.796037 4.133439 11.228580 6.765424 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436323 1.547783 0.000000 14 C 4.696379 2.529180 1.560432 0.000000 15 C 5.865366 3.896806 2.549785 1.529047 0.000000 16 C 5.366276 2.891892 2.504236 1.499542 2.477738 17 C 7.055584 4.643987 4.773110 3.903976 4.683659 18 C 6.702924 4.263239 4.239925 3.656832 4.326625 19 C 10.730884 8.838377 8.884822 8.882450 9.192003 20 C 7.543674 5.242793 5.251825 4.913123 5.438549 21 C 8.527001 6.306739 6.508831 6.130943 6.726416 22 C 9.481669 7.379035 7.568520 7.321345 7.830212 23 C 9.563738 7.550155 7.588015 7.508992 7.869159 24 C 8.700998 6.691019 6.545996 6.559002 6.807635 25 C 7.655336 5.490815 5.291774 5.200810 5.507439 26 C 3.285402 2.527529 1.516868 2.516051 3.004683 27 C 4.012969 3.634663 2.525448 3.555497 3.569364 28 C 4.594274 4.770252 3.793312 4.696532 4.573521 29 C 4.610231 5.105790 4.333937 5.072113 5.081780 30 C 3.982735 4.384467 3.832074 4.406080 4.702686 31 C 3.267995 3.082675 2.547075 3.133268 3.707953 32 H 3.122399 4.452602 5.121442 6.637237 7.566269 33 H 1.077265 2.825045 3.696284 4.708099 5.894015 34 H 4.693610 2.632543 1.919701 2.485207 3.015906 35 H 4.637690 2.754617 2.157689 1.089726 2.154199 36 H 7.921241 5.584573 5.822982 4.937063 5.689250 37 H 8.699863 6.482716 6.813213 6.306015 7.011208 38 H 10.306183 8.250337 8.534688 8.253752 8.806869 39 H 9.006905 7.137724 6.876240 7.026588 7.142764 40 H 7.115673 4.986993 4.558855 4.567106 4.734463 41 H 4.517776 3.892140 2.721473 3.781399 3.656757 42 H 5.433607 6.152779 5.413272 6.115519 6.038219 43 H 4.441312 5.042811 4.676275 5.094426 5.453780 44 H 2.642314 1.086435 2.182589 2.664606 4.135037 45 H 3.274046 1.087406 2.157157 2.844982 4.211325 46 H 6.178740 4.173372 2.770774 2.157402 1.088295 47 H 6.753104 4.686828 3.498804 2.163998 1.088418 48 H 5.816561 4.236166 2.804846 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598631 5.684847 0.000000 20 C 3.586409 2.530904 1.466113 4.218810 0.000000 21 C 4.713989 3.015912 2.496426 3.708662 1.398727 22 C 5.964505 4.393016 3.763987 2.446815 2.417087 23 C 6.305804 5.195765 4.257616 1.427237 2.791574 24 C 5.520897 4.937784 3.753299 2.446975 2.417453 25 C 4.140233 3.760640 2.478907 3.709735 1.398107 26 C 3.835227 6.192170 5.724320 10.263397 6.737373 27 C 4.829022 7.189606 6.533419 10.541571 7.367425 28 C 6.072252 8.468133 7.877781 11.884952 8.743560 29 C 6.522444 8.910953 8.509080 12.905196 9.520550 30 C 5.828074 8.133098 7.910509 12.686969 9.048361 31 C 4.498948 6.780110 6.559996 11.430301 7.715594 32 H 7.055000 8.491532 7.722552 10.091705 8.026198 33 H 5.476288 7.188378 7.020941 11.444592 8.013690 34 H 2.477798 4.222201 3.211616 7.092533 3.809385 35 H 2.117408 4.259053 4.326419 9.774867 5.691086 36 H 3.478919 1.076091 2.207046 6.598472 2.933862 37 H 4.824926 2.719828 2.721747 4.570931 2.155495 38 H 6.851605 5.051565 4.634997 2.666802 3.396735 39 H 6.157434 5.875401 4.619373 2.667673 3.397083 40 H 3.755495 4.031177 2.676363 4.581130 2.144025 41 H 4.849688 7.105762 6.273068 9.809501 6.926050 42 H 7.579714 9.970718 9.581141 13.927791 10.589094 43 H 6.472939 8.681441 8.600562 13.558813 9.809221 44 H 3.045696 4.663176 4.600436 9.538693 5.745197 45 H 2.629424 3.927546 3.453232 7.856548 4.313495 46 H 2.745258 4.784259 4.142031 8.473474 5.015608 47 H 2.699368 4.527224 4.395816 9.380071 5.560174 48 H 3.427709 5.714049 5.375587 10.151015 6.475637 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397344 0.000000 25 C 2.408830 2.782291 2.404398 1.382375 0.000000 26 C 8.015921 9.055275 9.003812 7.891217 6.680164 27 C 8.708993 9.622374 9.375601 8.147218 7.054296 28 C 10.085927 11.003955 10.739462 9.492770 8.420463 29 C 10.820858 11.835740 11.699297 10.512279 9.362614 30 C 10.278499 11.387201 11.411154 10.322160 9.090517 31 C 8.922176 10.050159 10.129320 9.089865 7.830287 32 H 8.945969 9.509498 9.230346 8.339523 7.699692 33 H 8.979025 10.029836 10.218211 9.385226 8.257411 34 H 5.153470 6.031277 5.848692 4.709223 3.525504 35 H 6.801677 8.063665 8.378198 7.512116 6.140201 36 H 2.910884 4.235711 5.266987 5.287557 4.292795 37 H 1.080678 2.126282 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398984 3.862443 39 H 3.862538 3.399313 2.150517 1.080279 2.141602 40 H 3.385980 3.861933 3.384331 2.136880 1.079676 41 H 8.290068 9.091665 8.712550 7.427737 6.432342 42 H 11.895526 12.901781 12.739633 11.533207 10.403154 43 H 10.988174 12.147131 12.256036 11.217113 9.955610 44 H 6.706060 7.876863 8.209115 7.450252 6.202350 45 H 5.305824 6.352973 6.569266 5.800782 4.634822 46 H 6.365129 7.340226 7.213028 6.060465 4.840793 47 H 6.750575 7.895003 8.042834 7.080957 5.780499 48 H 7.781875 8.869210 8.853080 7.736170 6.466599 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711196 2.385750 1.380329 32 H 5.149619 5.149229 5.730185 6.281021 6.275885 33 H 3.380925 4.288233 4.716004 4.429885 3.545418 34 H 3.182047 3.591198 4.972926 5.854771 5.615181 35 H 2.708618 3.937672 4.875913 4.948124 4.036926 36 H 7.235140 8.258243 9.529980 9.937621 9.111306 37 H 8.324019 9.154108 10.513261 11.133296 10.468589 38 H 10.034928 10.648865 12.031308 12.830930 12.334200 39 H 8.109372 8.183233 9.480698 10.594514 10.544383 40 H 5.853402 6.107287 7.455442 8.452897 8.277058 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400768 3.862819 3.371302 2.159251 1.079847 44 H 2.896232 4.194360 5.172796 5.233394 4.260441 45 H 3.444035 4.433392 5.669203 6.124977 5.452127 46 H 3.359997 3.612939 4.718051 5.485947 5.324523 47 H 3.996494 4.612448 5.524007 5.913597 5.448414 48 H 2.664218 3.039707 3.796369 4.215544 3.950406 31 32 33 34 35 31 C 0.000000 32 H 5.733480 0.000000 33 H 2.923009 4.152120 0.000000 34 H 4.416674 5.373879 5.236180 0.000000 35 H 2.802295 7.008357 4.401452 3.493624 0.000000 36 H 7.761638 9.337912 8.024395 5.258292 5.199079 37 H 9.094303 9.389729 9.049187 5.699793 6.827050 38 H 10.982689 10.326650 10.833264 7.060569 8.936080 39 H 9.384614 8.349502 9.759097 4.969997 8.039355 40 H 7.073567 7.171752 7.730631 2.701180 5.585698 41 H 3.358152 5.069551 4.986175 3.153180 4.414158 42 H 3.376682 6.966391 5.203462 6.903963 5.945640 43 H 2.129215 6.955964 3.776905 6.532769 4.528227 44 H 2.969387 5.152375 2.546131 3.532448 2.452457 45 H 4.131318 4.677436 3.708981 2.391550 3.254600 46 H 4.352968 7.437629 6.384546 2.558650 3.053945 47 H 4.501068 8.581886 6.690659 3.844834 2.509813 48 H 3.199773 7.601567 5.768431 3.657293 2.478299 36 37 38 39 40 36 H 0.000000 37 H 2.266481 0.000000 38 H 4.687845 2.450182 0.000000 39 H 6.302275 4.943056 4.290438 0.000000 40 H 4.766392 4.285163 4.942096 2.466782 0.000000 41 H 8.179013 8.846193 10.141894 7.359669 5.433467 42 H 10.992792 12.211381 13.901723 11.576802 9.474453 43 H 9.606773 11.093497 13.060352 11.493208 9.188438 44 H 5.523696 6.714051 8.682950 7.989978 5.784050 45 H 4.824728 5.494445 7.202003 6.325271 4.279308 46 H 5.801811 6.805595 8.361160 6.284941 3.967225 47 H 5.430286 6.940058 8.820093 7.494105 5.126287 48 H 6.718563 8.074001 9.858515 7.989575 5.623334 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653854 6.242866 4.712688 0.000000 45 H 4.477378 7.181870 6.118685 1.767529 0.000000 46 H 3.373976 6.437820 6.188001 4.650858 4.329038 47 H 4.722752 6.817267 6.074884 4.768520 4.904861 48 H 3.317561 5.104876 4.705933 4.427621 4.775500 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390041 0.0703935 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4043641310 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3645189846 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000025 -0.000018 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= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3272. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1273 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3272. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2375 624. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000014 0.000004298 0.000001391 2 9 0.000002384 0.000003547 0.000001642 3 9 -0.000001725 -0.000001437 -0.000000837 4 8 -0.000000796 -0.000000982 -0.000000341 5 7 0.000003741 -0.000000682 0.000000234 6 7 0.000003800 -0.000003040 -0.000000207 7 7 0.000005552 -0.000002313 0.000000177 8 7 -0.000001250 0.000000869 0.000000245 9 7 -0.000003223 -0.000006339 -0.000002694 10 6 0.000004799 -0.000003751 -0.000000312 11 6 0.000005045 -0.000000508 0.000000632 12 6 0.000002385 0.000000289 0.000000569 13 6 0.000000381 0.000000879 0.000000258 14 6 -0.000000777 0.000002512 0.000000752 15 6 -0.000003000 0.000002778 0.000000444 16 6 -0.000000832 0.000002461 0.000000633 17 6 -0.000000176 0.000002969 0.000000925 18 6 -0.000001022 0.000000988 0.000000254 19 6 -0.000002912 -0.000005020 -0.000002290 20 6 -0.000001524 -0.000000388 -0.000000439 21 6 -0.000000893 -0.000000417 -0.000000376 22 6 -0.000001309 -0.000001897 -0.000000947 23 6 -0.000002496 -0.000003434 -0.000001620 24 6 -0.000002996 -0.000003563 -0.000001729 25 6 -0.000002417 -0.000002098 -0.000001044 26 6 0.000000285 0.000000894 0.000000277 27 6 -0.000000751 -0.000000383 -0.000000269 28 6 -0.000000847 -0.000000144 -0.000000129 29 6 0.000000325 0.000001230 0.000000451 30 6 0.000001368 0.000002470 0.000001114 31 6 0.000001367 0.000002252 0.000000988 32 1 0.000005186 -0.000005148 -0.000000826 33 1 0.000005505 0.000000768 0.000001275 34 1 -0.000001022 -0.000000877 -0.000000562 35 1 -0.000000029 0.000003815 0.000001296 36 1 -0.000000110 0.000003474 0.000001196 37 1 -0.000000198 0.000000867 0.000000253 38 1 -0.000000999 -0.000001841 -0.000000832 39 1 -0.000003691 -0.000004802 -0.000002274 40 1 -0.000002871 -0.000002114 -0.000001223 41 1 -0.000001584 -0.000001483 -0.000000802 42 1 0.000000271 0.000001334 0.000000516 43 1 0.000002176 0.000003640 0.000001629 44 1 0.000003197 0.000001839 0.000001185 45 1 0.000002406 -0.000000009 0.000000422 46 1 -0.000003839 0.000001506 -0.000000177 47 1 -0.000003787 0.000004047 0.000000706 48 1 -0.000003084 0.000002945 0.000000464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006339 RMS 0.000002237 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 0.000000059 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 73 DE= 2.50D-11 DEPred=-2.70D-11 R=-9.26D-01 Trust test=-9.26D-01 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00209 0.00263 0.00296 0.00349 0.00611 Eigenvalues --- 0.00859 0.01141 0.01378 0.01690 0.01792 Eigenvalues --- 0.01840 0.01885 0.01926 0.02110 0.02123 Eigenvalues --- 0.02183 0.02193 0.02227 0.02235 0.02242 Eigenvalues --- 0.02249 0.02257 0.02269 0.02280 0.02285 Eigenvalues --- 0.02298 0.02311 0.02320 0.02326 0.02535 Eigenvalues --- 0.02643 0.02734 0.02944 0.03869 0.04595 Eigenvalues --- 0.04984 0.05100 0.05378 0.05445 0.05624 Eigenvalues --- 0.05704 0.05894 0.06102 0.06511 0.06851 Eigenvalues --- 0.07495 0.08047 0.08309 0.09625 0.12806 Eigenvalues --- 0.15446 0.15612 0.15835 0.15903 0.15981 Eigenvalues --- 0.15999 0.16001 0.16003 0.16004 0.16008 Eigenvalues --- 0.16048 0.16075 0.16246 0.16861 0.17381 Eigenvalues --- 0.19051 0.19338 0.20696 0.22053 0.22179 Eigenvalues --- 0.22831 0.22927 0.23160 0.23899 0.23938 Eigenvalues --- 0.24456 0.24609 0.24704 0.24984 0.25002 Eigenvalues --- 0.25291 0.25580 0.25805 0.26125 0.27045 Eigenvalues --- 0.29494 0.29860 0.30864 0.31569 0.32400 Eigenvalues --- 0.33436 0.34314 0.34722 0.34952 0.35035 Eigenvalues --- 0.35098 0.35182 0.35320 0.35841 0.35946 Eigenvalues --- 0.35955 0.35990 0.36024 0.36095 0.36166 Eigenvalues --- 0.36392 0.36482 0.36588 0.36841 0.38088 Eigenvalues --- 0.39353 0.40692 0.41521 0.42459 0.42921 Eigenvalues --- 0.43239 0.43904 0.46111 0.46272 0.46727 Eigenvalues --- 0.47198 0.47531 0.47602 0.48128 0.48356 Eigenvalues --- 0.48837 0.49349 0.50194 0.52191 0.52854 Eigenvalues --- 0.53314 0.53761 0.54748 0.55879 0.60240 Eigenvalues --- 0.63691 0.67296 1.28707 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-7.26787053D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09403671D-03 Quartic linear search produced a step of -0.73206. Iteration 1 RMS(Cart)= 0.00003840 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 -0.00000 0.00000 -0.00000 3.27244 R2 3.23561 0.00000 0.00000 -0.00000 0.00000 3.23561 R3 2.56298 0.00000 0.00000 -0.00000 0.00000 2.56298 R4 2.53867 0.00000 -0.00000 0.00000 0.00000 2.53867 R5 2.65388 -0.00000 -0.00000 0.00000 -0.00000 2.65388 R6 1.83695 -0.00000 -0.00000 0.00000 0.00000 1.83695 R7 2.54841 0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 -0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 -0.00000 0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 -0.00000 0.00000 2.56254 R12 2.49072 -0.00000 -0.00000 0.00000 -0.00000 2.49072 R13 2.45905 0.00000 0.00000 -0.00000 0.00000 2.45905 R14 2.60084 -0.00000 -0.00000 0.00000 -0.00000 2.60084 R15 2.19069 0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 0.00000 0.00000 -0.00000 0.00000 2.03591 R17 2.03574 -0.00000 -0.00000 0.00000 -0.00000 2.03574 R18 2.92489 -0.00000 -0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 -0.00000 -0.00000 0.00000 0.00000 2.05307 R20 2.05490 0.00000 0.00000 -0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 -0.00000 0.00000 2.94879 R22 2.86647 0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 0.00000 -0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 0.00000 -0.00000 0.00000 -0.00000 2.83372 R25 2.05928 0.00000 -0.00000 0.00000 -0.00000 2.05928 R26 2.05658 -0.00000 -0.00000 0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 -0.00000 0.00000 2.05681 R28 2.05699 -0.00000 -0.00000 0.00000 0.00000 2.05699 R29 2.58387 -0.00000 -0.00000 0.00000 -0.00000 2.58387 R30 2.03352 0.00000 0.00000 -0.00000 0.00000 2.03352 R31 2.77055 -0.00000 -0.00000 0.00000 -0.00000 2.77055 R32 2.69709 -0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 -0.00000 -0.00000 0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 -0.00000 0.00000 -0.00000 2.64204 R35 2.60992 -0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 0.00000 0.00000 -0.00000 0.00000 2.04219 R37 2.64295 -0.00000 -0.00000 0.00000 -0.00000 2.64295 R38 2.04123 -0.00000 -0.00000 0.00000 0.00000 2.04123 R39 2.64060 -0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 -0.00000 -0.00000 0.00000 -0.00000 2.61231 R41 2.04143 -0.00000 -0.00000 0.00000 0.00000 2.04143 R42 2.04029 -0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 -0.00000 -0.00000 0.00000 0.00000 2.62865 R44 2.62655 -0.00000 -0.00000 0.00000 0.00000 2.62655 R45 2.61249 -0.00000 -0.00000 0.00000 -0.00000 2.61249 R46 2.03735 -0.00000 -0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 -0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 -0.00000 -0.00000 0.00000 -0.00000 2.62281 R49 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 -0.00000 -0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85595 -0.00000 0.00000 0.00000 0.00000 1.85596 A3 1.91577 0.00000 0.00000 -0.00000 0.00000 1.91577 A4 2.12652 -0.00000 0.00000 -0.00000 -0.00000 2.12652 A5 2.23828 -0.00000 -0.00000 0.00000 -0.00000 2.23828 A6 1.78433 -0.00000 -0.00000 0.00000 -0.00000 1.78433 A7 1.78512 0.00000 0.00000 -0.00000 -0.00000 1.78512 A8 1.95843 0.00000 -0.00000 0.00000 -0.00000 1.95843 A9 2.01205 0.00000 0.00000 0.00000 0.00000 2.01205 A10 2.12104 -0.00000 -0.00000 0.00000 0.00000 2.12104 A11 2.15007 -0.00000 -0.00000 -0.00000 -0.00000 2.15007 A12 1.92748 -0.00000 -0.00000 0.00000 -0.00000 1.92748 A13 2.13866 0.00000 -0.00000 0.00000 -0.00000 2.13866 A14 2.21698 0.00000 0.00000 -0.00000 0.00000 2.21698 A15 1.97194 0.00000 0.00000 -0.00000 0.00000 1.97194 A16 1.87898 -0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.88470 -0.00000 -0.00000 -0.00000 -0.00000 1.88470 A18 1.93174 -0.00000 -0.00000 0.00000 0.00000 1.93174 A19 1.89592 -0.00000 -0.00000 -0.00000 -0.00000 1.89592 A20 1.89888 0.00000 -0.00000 0.00000 0.00000 1.89888 A21 1.91452 0.00000 -0.00000 -0.00000 -0.00000 1.91452 A22 1.92787 0.00000 0.00000 -0.00000 0.00000 1.92787 A23 1.86674 0.00000 0.00000 -0.00000 0.00000 1.86674 A24 1.90100 -0.00000 -0.00000 0.00000 -0.00000 1.90099 A25 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A26 1.91438 0.00000 0.00000 0.00000 0.00000 1.91438 A27 1.94144 0.00000 0.00000 -0.00000 -0.00000 1.94144 A28 1.91691 -0.00000 -0.00000 -0.00000 -0.00000 1.91691 A29 1.87947 -0.00000 -0.00000 0.00000 0.00000 1.87947 A30 1.91619 -0.00000 0.00000 -0.00000 0.00000 1.91619 A31 1.91199 0.00000 0.00000 0.00000 0.00000 1.91199 A32 1.89700 0.00000 0.00000 0.00000 0.00000 1.89700 A33 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A34 1.92685 0.00000 -0.00000 -0.00000 -0.00000 1.92685 A35 1.92851 0.00000 -0.00000 0.00000 0.00000 1.92851 A36 1.89886 -0.00000 -0.00000 -0.00000 -0.00000 1.89886 A37 1.89673 -0.00000 -0.00000 -0.00000 -0.00000 1.89673 A38 1.89439 -0.00000 0.00000 0.00000 0.00000 1.89439 A39 1.98566 -0.00000 0.00000 0.00000 0.00000 1.98566 A40 2.14988 0.00000 0.00000 0.00000 0.00000 2.14989 A41 2.14761 0.00000 -0.00000 -0.00000 -0.00000 2.14761 A42 1.92937 0.00000 -0.00000 -0.00000 -0.00000 1.92937 A43 2.10588 0.00000 0.00000 0.00000 0.00000 2.10589 A44 2.24780 -0.00000 -0.00000 -0.00000 -0.00000 2.24779 A45 1.98937 -0.00000 0.00000 -0.00000 0.00000 1.98937 A46 2.08545 0.00000 -0.00000 -0.00000 -0.00000 2.08545 A47 2.20833 -0.00000 -0.00000 0.00000 -0.00000 2.20833 A48 2.11579 -0.00000 -0.00000 0.00000 -0.00000 2.11579 A49 2.09186 0.00000 -0.00000 -0.00000 -0.00000 2.09186 A50 2.07553 -0.00000 0.00000 -0.00000 0.00000 2.07553 A51 2.10838 -0.00000 -0.00000 -0.00000 -0.00000 2.10838 A52 2.09833 -0.00000 -0.00000 0.00000 -0.00000 2.09833 A53 2.07639 0.00000 0.00000 -0.00000 0.00000 2.07639 A54 2.09019 -0.00000 -0.00000 0.00000 -0.00000 2.09019 A55 2.10031 0.00000 0.00000 -0.00000 0.00000 2.10031 A56 2.09266 -0.00000 -0.00000 0.00000 0.00000 2.09266 A57 2.09374 0.00000 -0.00000 0.00000 -0.00000 2.09374 A58 2.09549 -0.00000 -0.00000 -0.00000 -0.00000 2.09549 A59 2.09396 0.00000 0.00000 -0.00000 0.00000 2.09396 A60 2.09020 0.00000 -0.00000 0.00000 -0.00000 2.09020 A61 2.09272 -0.00000 -0.00000 0.00000 -0.00000 2.09272 A62 2.10026 0.00000 0.00000 -0.00000 0.00000 2.10026 A63 2.10810 -0.00000 -0.00000 -0.00000 -0.00000 2.10810 A64 2.08179 0.00000 -0.00000 0.00000 -0.00000 2.08179 A65 2.09327 0.00000 0.00000 -0.00000 0.00000 2.09327 A66 2.10319 0.00000 0.00000 -0.00000 0.00000 2.10319 A67 2.13501 -0.00000 -0.00000 0.00000 -0.00000 2.13501 A68 2.04497 -0.00000 -0.00000 0.00000 -0.00000 2.04497 A69 2.08945 -0.00000 0.00000 -0.00000 -0.00000 2.08945 A70 2.09013 0.00000 -0.00000 0.00000 0.00000 2.09013 A71 2.10361 0.00000 0.00000 0.00000 0.00000 2.10361 A72 2.06888 -0.00000 0.00000 -0.00000 -0.00000 2.06888 A73 2.07449 -0.00000 -0.00000 -0.00000 -0.00000 2.07449 A74 2.13982 0.00000 -0.00000 0.00000 0.00000 2.13982 A75 2.06295 -0.00000 -0.00000 -0.00000 -0.00000 2.06295 A76 2.09924 0.00000 -0.00000 0.00000 0.00000 2.09924 A77 2.12099 0.00000 0.00000 0.00000 0.00000 2.12099 A78 2.07770 -0.00000 0.00000 0.00000 0.00000 2.07770 A79 2.12204 0.00000 0.00000 0.00000 0.00000 2.12204 A80 2.08344 -0.00000 -0.00000 -0.00000 -0.00000 2.08344 A81 2.07417 -0.00000 0.00000 -0.00000 0.00000 2.07417 A82 2.05734 -0.00000 -0.00000 0.00000 -0.00000 2.05734 A83 2.15148 0.00000 0.00000 -0.00000 0.00000 2.15148 A84 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00036 0.00000 0.00000 -0.00000 0.00000 0.00036 D2 3.13328 0.00000 0.00001 -0.00000 0.00001 3.13329 D3 0.00539 -0.00000 -0.00000 0.00000 -0.00000 0.00539 D4 -3.11981 -0.00000 0.00000 0.00000 0.00000 -3.11981 D5 1.23305 -0.00000 0.00000 0.00000 0.00001 1.23306 D6 -0.86260 0.00000 0.00001 0.00000 0.00001 -0.86259 D7 -2.94506 0.00000 0.00000 0.00000 0.00001 -2.94505 D8 0.00640 0.00000 0.00000 -0.00000 -0.00000 0.00640 D9 3.07635 0.00000 0.00000 -0.00000 -0.00000 3.07635 D10 -0.00823 0.00000 -0.00000 0.00000 0.00000 -0.00823 D11 -3.13780 0.00000 -0.00000 0.00000 -0.00000 -3.13780 D12 -3.07232 -0.00000 -0.00000 0.00000 0.00000 -3.07232 D13 0.08130 -0.00000 -0.00000 0.00000 0.00000 0.08130 D14 -1.35647 -0.00000 -0.00000 -0.00000 -0.00001 -1.35648 D15 2.78834 -0.00000 -0.00000 -0.00001 -0.00001 2.78833 D16 0.74081 -0.00000 -0.00000 -0.00001 -0.00001 0.74080 D17 1.69924 -0.00000 -0.00000 -0.00001 -0.00001 1.69924 D18 -0.43914 -0.00000 -0.00000 -0.00001 -0.00001 -0.43914 D19 -2.48667 0.00000 -0.00000 -0.00001 -0.00001 -2.48667 D20 -0.00274 -0.00000 -0.00000 0.00000 -0.00000 -0.00274 D21 3.13065 -0.00000 -0.00000 0.00000 -0.00000 3.13065 D22 -0.00196 0.00000 0.00000 -0.00000 0.00000 -0.00196 D23 -3.13520 0.00000 0.00000 0.00000 0.00000 -3.13520 D24 0.00601 -0.00000 -0.00000 -0.00000 -0.00000 0.00601 D25 3.13490 -0.00000 0.00000 -0.00000 0.00000 3.13490 D26 -0.00604 -0.00000 -0.00000 0.00000 -0.00000 -0.00604 D27 -3.13896 -0.00000 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D100 0.00534 0.00000 -0.00000 -0.00000 -0.00000 0.00534 D101 3.13375 0.00000 0.00000 -0.00000 -0.00000 3.13375 D102 -0.01043 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D103 -0.00195 0.00000 -0.00000 0.00000 -0.00000 -0.00195 D104 3.13706 -0.00000 -0.00000 0.00000 -0.00000 3.13706 D105 0.02911 -0.00000 -0.00000 0.00000 0.00000 0.02911 D106 -3.13400 -0.00000 -0.00000 0.00000 0.00000 -3.13400 D107 -3.11849 0.00000 0.00000 -0.00000 0.00000 -3.11849 D108 0.00158 -0.00000 0.00000 -0.00000 0.00000 0.00158 D109 -3.14144 -0.00000 -0.00000 0.00000 0.00000 -3.14144 D110 -0.00111 -0.00000 0.00000 0.00000 0.00000 -0.00111 D111 0.00276 0.00000 0.00000 -0.00000 0.00000 0.00276 D112 -3.14010 0.00000 0.00000 -0.00000 0.00000 -3.14010 D113 -3.13831 0.00000 0.00000 -0.00000 -0.00000 -3.13831 D114 -0.00169 0.00000 0.00000 -0.00000 0.00000 -0.00169 D115 0.00455 -0.00000 -0.00000 -0.00000 -0.00000 0.00455 D116 3.14117 -0.00000 -0.00000 0.00000 -0.00000 3.14117 D117 -0.00481 0.00000 0.00000 -0.00000 0.00000 -0.00481 D118 3.13356 0.00000 -0.00000 0.00000 0.00000 3.13356 D119 -3.14136 0.00000 0.00000 -0.00000 0.00000 -3.14136 D120 -0.00300 0.00000 -0.00000 0.00000 0.00000 -0.00300 D121 3.12212 -0.00000 -0.00000 0.00000 -0.00000 3.12212 D122 0.00185 -0.00000 -0.00000 0.00000 -0.00000 0.00185 D123 -0.01631 -0.00000 -0.00000 -0.00000 -0.00000 -0.01631 D124 -3.13658 0.00000 -0.00000 -0.00000 -0.00000 -3.13658 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 0.000038 0.000004 NO Predicted change in Energy=-3.059627D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901837 8.101480 6.704205 2 9 0 -1.704629 11.027361 3.033239 3 9 0 2.317926 9.179440 -0.077769 4 8 0 1.178728 8.316913 4.486453 5 7 0 1.080393 11.284863 4.982751 6 7 0 2.362979 11.070290 5.339878 7 7 0 2.165375 13.019809 4.214703 8 7 0 -0.479053 7.325826 6.511561 9 7 0 3.573588 4.012758 12.031489 10 6 0 2.969497 12.137814 4.858369 11 6 0 0.983830 12.443672 4.310753 12 6 0 0.046619 10.313053 5.239230 13 6 0 0.063797 9.133625 4.237089 14 6 0 -1.256564 8.316972 4.394169 15 6 0 -1.258382 7.086941 3.485871 16 6 0 -1.425892 7.893481 5.822668 17 6 0 -2.170080 7.374663 8.070931 18 6 0 -0.876431 7.028214 7.795200 19 6 0 2.818876 4.523978 11.315284 20 6 0 0.069650 6.386335 8.713029 21 6 0 -0.205990 6.278587 10.080087 22 6 0 0.689042 5.667142 10.935960 23 6 0 1.889060 5.153209 10.434083 24 6 0 2.177857 5.258769 9.070989 25 6 0 1.273027 5.869934 8.223215 26 6 0 0.190196 9.631059 2.809689 27 6 0 1.219916 9.176783 1.992225 28 6 0 1.314260 9.633878 0.690921 29 6 0 0.417204 10.536730 0.151822 30 6 0 -0.612061 11.000280 0.959345 31 6 0 -0.703515 10.541397 2.257948 32 1 0 4.029048 12.287949 4.982891 33 1 0 0.047259 12.817216 3.931543 34 1 0 1.001545 7.861365 5.326695 35 1 0 -2.084781 8.971391 4.123434 36 1 0 -2.727151 7.231298 8.980375 37 1 0 -1.121327 6.686781 10.484317 38 1 0 0.469758 5.590324 11.990846 39 1 0 3.104869 4.860949 8.684479 40 1 0 1.490015 5.946592 7.168350 41 1 0 1.939325 8.473082 2.378999 42 1 0 0.526708 10.868996 -0.869545 43 1 0 -1.338843 11.711815 0.596611 44 1 0 -0.907940 10.830799 5.206119 45 1 0 0.197114 9.919354 6.241630 46 1 0 -0.406004 6.452280 3.720481 47 1 0 -2.172320 6.512831 3.626476 48 1 0 -1.194019 7.384734 2.440864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844593 0.000000 3 F 8.625722 5.410557 0.000000 4 O 4.649284 4.215698 4.782661 0.000000 5 N 5.381030 3.409289 5.618999 3.010765 0.000000 6 N 6.196249 4.676309 5.738314 3.116387 1.348558 7 N 7.487604 4.510281 5.761686 4.812956 2.185662 8 N 2.551202 5.225143 7.394473 2.798491 4.521406 9 N 9.328919 12.571107 13.225181 9.010476 10.429969 10 C 7.360140 5.139228 5.791544 4.236090 2.076466 11 C 6.299337 3.296330 5.629755 4.135093 1.343035 12 C 3.966182 2.905771 5.891892 2.415143 1.441834 13 C 3.993366 2.857066 4.868387 1.404375 2.493452 14 C 2.844227 3.065795 5.789564 2.437040 3.823111 15 C 3.753386 3.991356 5.465167 2.907491 5.033197 16 C 1.731700 4.204737 7.105281 2.957839 4.299814 17 C 1.712212 6.239967 9.476324 4.995080 5.949126 18 C 2.538591 6.273385 8.764435 4.102710 5.464256 19 C 8.172339 11.460731 12.317708 7.981815 9.425119 20 C 3.975781 7.546337 9.493908 4.777146 6.239564 21 C 4.689042 8.628723 10.861268 6.112361 7.259506 22 C 6.060377 9.844522 11.674404 6.989794 8.194672 23 C 6.749592 10.109043 11.264701 6.774060 8.244280 24 C 6.283786 9.208951 9.954448 5.600756 7.364233 25 C 4.971588 7.899452 8.997276 4.467661 6.313413 26 C 5.202647 2.364317 3.615052 2.348555 2.872232 27 C 6.351998 3.614043 2.343183 2.638607 3.661518 28 C 7.502220 4.067178 1.343407 4.019804 4.604372 29 C 7.738230 3.611850 2.346847 4.929152 4.933295 30 C 6.830046 2.344243 3.602206 4.779945 4.374149 31 C 5.527659 1.356269 4.054578 3.668433 3.340602 32 H 8.278080 6.185893 6.180700 4.913237 3.114602 33 H 6.214739 2.660760 5.870598 4.673422 2.126148 34 H 4.146274 4.754666 5.716503 0.972072 3.441636 35 H 2.843361 2.357977 6.089106 3.348225 4.013590 36 H 2.443089 7.129101 10.549788 6.052255 6.849072 37 H 4.411444 8.642884 11.384176 6.627364 7.500477 38 H 6.754416 10.701779 12.725916 8.015787 9.050639 39 H 7.106550 9.648442 9.800287 5.768633 7.685569 40 H 4.913994 7.288286 7.977655 3.592756 5.782887 41 H 6.502487 4.497863 2.584180 2.245943 3.927264 42 H 8.762177 4.498407 2.586498 5.968666 5.893122 43 H 7.264996 2.557231 4.498852 5.744074 5.027247 44 H 3.697170 2.322662 6.407236 3.345404 2.051715 45 H 3.622449 3.890768 6.706721 2.571386 2.056593 46 H 4.225121 4.805215 5.411460 2.564166 5.211196 47 H 3.539551 4.577296 6.402697 3.901768 5.932277 48 H 4.648274 3.725635 4.679554 3.268535 5.181230 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844687 6.685058 0.000000 9 N 9.800611 12.008837 7.607229 0.000000 10 C 1.318834 1.356036 6.146607 10.855188 0.000000 11 C 2.201665 1.318032 5.759855 11.721643 2.082381 12 C 2.439070 3.586825 3.289176 9.913021 3.466703 13 C 3.202038 4.418094 2.955680 9.964666 4.225427 14 C 4.645021 5.818810 2.463786 10.009260 5.716110 15 C 5.693739 6.888558 3.133563 10.287182 6.728301 16 C 4.967972 6.462351 1.301272 8.865905 6.185765 17 C 6.454838 8.095328 2.300780 7.744556 7.708658 18 C 5.732430 7.613918 1.376304 6.844106 7.037340 19 C 8.875107 11.091639 6.465481 1.159261 9.984235 20 C 6.211033 8.284321 2.455643 5.378069 7.506466 21 C 7.213155 9.245009 3.729029 4.819456 8.466440 22 C 7.956896 10.070579 4.867339 3.501110 9.165543 23 C 7.822235 10.031970 5.070937 2.586497 9.002257 24 C 6.908634 9.155185 4.228778 3.502166 8.105191 25 C 6.045273 8.245312 2.849415 4.821269 7.313448 26 C 3.632386 4.166416 4.412012 11.316105 4.266782 27 C 4.012324 4.538959 5.170777 11.532291 4.476999 28 C 4.977538 4.960439 6.513288 12.857295 5.135866 29 C 5.566566 5.072355 7.180492 13.915871 5.588314 30 C 5.295737 4.731807 6.659310 13.745453 5.415157 31 C 4.379659 4.266374 5.336994 12.507552 4.775119 32 H 2.094259 2.144530 6.876225 10.879750 1.077355 33 H 3.224549 2.146541 6.090062 12.472473 3.140075 34 H 3.485810 5.403755 1.970503 8.147481 4.730770 35 H 5.066328 5.870421 3.315025 10.915242 6.009334 36 H 7.341696 8.952949 3.340348 7.705038 8.574185 37 H 7.603998 9.498300 4.074762 5.620175 8.837415 38 H 8.823247 10.887643 5.825356 3.481972 9.999528 39 H 7.091733 9.350323 4.862272 3.484480 8.222543 40 H 5.509778 7.694839 2.492165 5.633037 6.771714 41 H 3.961285 4.908526 4.923699 10.758061 4.542994 42 H 6.478376 5.758542 8.249020 14.924080 6.355008 43 H 6.050919 5.203939 7.413688 14.634339 6.075019 44 H 3.282401 3.901273 3.764699 10.637455 4.106548 45 H 2.613194 4.194676 2.693780 8.933696 3.810654 46 H 5.622787 7.070267 2.925499 9.532118 6.709255 47 H 6.653955 7.842345 3.442649 10.483801 7.719863 48 H 5.885562 6.796035 4.133427 11.228553 6.765424 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436320 1.547783 0.000000 14 C 4.696378 2.529180 1.560433 0.000000 15 C 5.865365 3.896805 2.549785 1.529047 0.000000 16 C 5.366272 2.891888 2.504235 1.499542 2.477738 17 C 7.055560 4.643965 4.773101 3.903977 4.683668 18 C 6.702919 4.263234 4.239922 3.656831 4.326621 19 C 10.730909 8.838395 8.884827 8.882446 9.191981 20 C 7.543678 5.242797 5.251825 4.913121 5.438538 21 C 8.526967 6.306713 6.508814 6.130937 6.726415 22 C 9.481646 7.379019 7.568507 7.321340 7.830205 23 C 9.563757 7.550170 7.588018 7.508989 7.869140 24 C 8.701056 6.691063 6.546017 6.559001 6.807605 25 C 7.655392 5.490860 5.291797 5.200810 5.507410 26 C 3.285398 2.527529 1.516868 2.516052 3.004686 27 C 4.012962 3.634663 2.525448 3.555497 3.569367 28 C 4.594269 4.770252 3.793312 4.696533 4.573524 29 C 4.610228 5.105790 4.333937 5.072114 5.081783 30 C 3.982735 4.384468 3.832074 4.406080 4.702690 31 C 3.267995 3.082676 2.547075 3.133268 3.707956 32 H 3.122398 4.452602 5.121444 6.637239 7.566272 33 H 1.077265 2.825045 3.696278 4.708096 5.894011 34 H 4.693611 2.632547 1.919702 2.485205 3.015897 35 H 4.637692 2.754618 2.157690 1.089726 2.154199 36 H 7.921211 5.584548 5.822972 4.937064 5.689262 37 H 8.699791 6.482660 6.813180 6.306006 7.011216 38 H 10.306138 8.250305 8.534666 8.253745 8.806868 39 H 9.006996 7.137791 6.876275 7.026589 7.142725 40 H 7.115766 4.987071 4.558900 4.567109 4.734420 41 H 4.517768 3.892139 2.721474 3.781400 3.656758 42 H 5.433604 6.152780 5.413272 6.115519 6.038223 43 H 4.441314 5.042812 4.676275 5.094425 5.453783 44 H 2.642315 1.086435 2.182589 2.664607 4.135038 45 H 3.274048 1.087406 2.157157 2.844981 4.211322 46 H 6.178740 4.173372 2.770777 2.157402 1.088295 47 H 6.753102 4.686828 3.498804 2.163998 1.088418 48 H 5.816559 4.236164 2.804843 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598630 5.684846 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713986 3.015915 2.496426 3.708662 1.398727 22 C 5.964502 4.393017 3.763986 2.446815 2.417087 23 C 6.305803 5.195764 4.257615 1.427237 2.791573 24 C 5.520897 4.937781 3.753298 2.446974 2.417452 25 C 4.140234 3.760637 2.478907 3.709735 1.398107 26 C 3.835226 6.192163 5.724318 10.263400 6.737372 27 C 4.829022 7.189601 6.533417 10.541570 7.367422 28 C 6.072252 8.468129 7.877778 11.884950 8.743558 29 C 6.522443 8.910948 8.509078 12.905197 9.520548 30 C 5.828073 8.133091 7.910507 12.686973 9.048361 31 C 4.498946 6.780102 6.559994 11.430307 7.715594 32 H 7.054994 8.491499 7.722539 10.091728 8.026195 33 H 5.476284 7.188359 7.020939 11.444618 8.013697 34 H 2.477796 4.222193 3.211612 7.092534 3.809383 35 H 2.117408 4.259054 4.326420 9.774867 5.691086 36 H 3.478919 1.076091 2.207046 6.598469 2.933860 37 H 4.824920 2.719834 2.721745 4.570932 2.155494 38 H 6.851602 5.051569 4.634997 2.666802 3.396735 39 H 6.157435 5.875397 4.619372 2.667672 3.397083 40 H 3.755496 4.031170 2.676361 4.581131 2.144024 41 H 4.849688 7.105759 6.273066 9.809497 6.926047 42 H 7.579713 9.970714 9.581139 13.927791 10.589092 43 H 6.472937 8.681433 8.600559 13.558819 9.809221 44 H 3.045693 4.663156 4.600434 9.538713 5.745204 45 H 2.629417 3.927518 3.453226 7.856570 4.313500 46 H 2.745254 4.784262 4.142021 8.473442 5.015588 47 H 2.699372 4.527244 4.395818 9.380051 5.560167 48 H 3.427709 5.714057 5.375583 10.150990 6.475625 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015905 9.055262 9.003814 7.891235 6.680183 27 C 8.708976 9.622359 9.375599 8.147231 7.054311 28 C 10.085910 11.003940 10.739459 9.492782 8.420477 29 C 10.820842 11.835726 11.699297 10.512294 9.362629 30 C 10.278484 11.387189 11.411157 10.322178 9.090535 31 C 8.922161 10.050148 10.129324 9.089884 7.830307 32 H 8.945915 9.509456 9.230361 8.339594 7.699758 33 H 8.978998 10.029820 10.218231 9.385279 8.257462 34 H 5.153452 6.031262 5.848692 4.709241 3.525526 35 H 6.801674 8.063663 8.378198 7.512119 6.140204 36 H 2.910890 4.235714 5.266984 5.287550 4.292788 37 H 1.080678 2.126283 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290051 9.091649 8.712546 7.427748 6.432355 42 H 11.895510 12.901767 12.739632 11.533220 10.403168 43 H 10.988159 12.147120 12.256040 11.217132 9.955628 44 H 6.706038 7.876851 8.209132 7.450294 6.202393 45 H 5.305793 6.352955 6.569283 5.800833 4.634876 46 H 6.365121 7.340211 7.212999 6.060424 4.840752 47 H 6.750588 7.895008 8.042816 7.080921 5.780463 48 H 7.781870 8.869200 8.853058 7.736138 6.466570 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385750 1.380329 32 H 5.149627 5.149239 5.730198 6.281036 6.275898 33 H 3.380915 4.288220 4.715990 4.429872 3.545408 34 H 3.182047 3.591197 4.972926 5.854771 5.615181 35 H 2.708617 3.937672 4.875912 4.948123 4.036924 36 H 7.235132 8.258238 9.529976 9.937616 9.111299 37 H 8.323988 9.154078 10.513233 11.133267 10.468558 38 H 10.034906 10.648843 12.031285 12.830908 12.334179 39 H 8.109404 8.183260 9.480723 10.594540 10.544413 40 H 5.853439 6.107320 7.455472 8.452927 8.277091 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896232 4.194360 5.172795 5.233393 4.260441 45 H 3.444035 4.433393 5.669204 6.124978 5.452127 46 H 3.360005 3.612949 4.718062 5.485958 5.324532 47 H 3.996494 4.612448 5.524007 5.913596 5.448412 48 H 2.664218 3.039703 3.796368 4.215546 3.950411 31 32 33 34 35 31 C 0.000000 32 H 5.733491 0.000000 33 H 2.923001 4.152120 0.000000 34 H 4.416674 5.373883 5.236179 0.000000 35 H 2.802294 7.008361 4.401452 3.493623 0.000000 36 H 7.761629 9.337871 8.024371 5.258284 5.199081 37 H 9.094272 9.389629 9.049125 5.699763 6.827043 38 H 10.982668 10.326576 10.833228 7.060548 8.936076 39 H 9.384646 8.349623 9.759179 4.970028 8.039361 40 H 7.073603 7.171871 7.730714 2.701232 5.585704 41 H 3.358152 5.069557 4.986161 3.153179 4.414158 42 H 3.376682 6.966407 5.203449 6.903963 5.945639 43 H 2.129215 6.955978 3.776898 6.532769 4.528225 44 H 2.969387 5.152375 2.546134 3.532452 2.452460 45 H 4.131318 4.677434 3.708984 2.391555 3.254601 46 H 4.352975 7.437634 6.384544 2.558640 3.053945 47 H 4.501066 8.581889 6.690655 3.844829 2.509810 48 H 3.199776 7.601568 5.768427 3.657280 2.478302 36 37 38 39 40 36 H 0.000000 37 H 2.266497 0.000000 38 H 4.687852 2.450183 0.000000 39 H 6.302267 4.943056 4.290438 0.000000 40 H 4.766381 4.285162 4.942096 2.466784 0.000000 41 H 8.179010 8.846165 10.141870 7.359693 5.433500 42 H 10.992788 12.211352 13.901701 11.576827 9.474481 43 H 9.606765 11.093466 13.060332 11.493239 9.188470 44 H 5.523672 6.714000 8.682923 7.990040 5.784118 45 H 4.824697 5.494380 7.201967 6.325347 4.279397 46 H 5.801817 6.805596 8.361152 6.284889 3.967166 47 H 5.430311 6.940089 8.820107 7.494053 5.126227 48 H 6.718575 8.074005 9.858510 7.989535 5.623293 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653854 6.242866 4.712688 0.000000 45 H 4.477378 7.181870 6.118685 1.767529 0.000000 46 H 3.373986 6.437832 6.188009 4.650859 4.329034 47 H 4.722754 6.817267 6.074882 4.768520 4.904859 48 H 3.317555 5.104878 4.705939 4.427623 4.775496 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390043 0.0703934 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4045089888 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3646638392 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000007 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000011 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2743. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1273 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1838. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3092 1661. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 A.U. after 2 cycles NFock= 2 Conv=0.92D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000135 0.000004192 0.000001432 2 9 0.000002416 0.000003538 0.000001630 3 9 -0.000001753 -0.000001432 -0.000000812 4 8 -0.000000791 -0.000000971 -0.000000458 5 7 0.000003634 -0.000000858 0.000000299 6 7 0.000003702 -0.000002971 -0.000000306 7 7 0.000005712 -0.000002377 0.000000312 8 7 -0.000001102 0.000000921 -0.000000038 9 7 -0.000003254 -0.000006305 -0.000002732 10 6 0.000004879 -0.000003548 -0.000000426 11 6 0.000005099 -0.000000542 0.000000649 12 6 0.000002408 0.000000427 0.000000596 13 6 0.000000281 0.000000708 0.000000260 14 6 -0.000000779 0.000002532 0.000000789 15 6 -0.000003032 0.000002762 0.000000405 16 6 -0.000000941 0.000002563 0.000000584 17 6 -0.000000365 0.000003006 0.000000902 18 6 -0.000001151 0.000001041 0.000000460 19 6 -0.000002870 -0.000005048 -0.000002228 20 6 -0.000001464 -0.000000430 -0.000000435 21 6 -0.000000960 -0.000000474 -0.000000251 22 6 -0.000001383 -0.000001912 -0.000000920 23 6 -0.000002443 -0.000003460 -0.000001644 24 6 -0.000002907 -0.000003562 -0.000001682 25 6 -0.000002358 -0.000002033 -0.000001108 26 6 0.000000279 0.000000926 0.000000308 27 6 -0.000000797 -0.000000366 -0.000000248 28 6 -0.000000750 -0.000000182 -0.000000198 29 6 0.000000288 0.000001239 0.000000480 30 6 0.000001350 0.000002494 0.000001122 31 6 0.000001380 0.000002245 0.000001018 32 1 0.000005150 -0.000005183 -0.000000835 33 1 0.000005440 0.000000778 0.000001267 34 1 -0.000001000 -0.000000904 -0.000000476 35 1 0.000000028 0.000003810 0.000001313 36 1 -0.000000115 0.000003490 0.000001173 37 1 -0.000000208 0.000000793 0.000000233 38 1 -0.000001020 -0.000001868 -0.000000840 39 1 -0.000003672 -0.000004767 -0.000002285 40 1 -0.000002848 -0.000002079 -0.000001260 41 1 -0.000001573 -0.000001515 -0.000000799 42 1 0.000000272 0.000001340 0.000000503 43 1 0.000002192 0.000003641 0.000001623 44 1 0.000003216 0.000001822 0.000001192 45 1 0.000002380 0.000000005 0.000000440 46 1 -0.000003826 0.000001511 -0.000000183 47 1 -0.000003769 0.000004048 0.000000713 48 1 -0.000003110 0.000002953 0.000000463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006305 RMS 0.000002235 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 0.000000036 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 74 DE= 1.82D-12 DEPred=-3.06D-11 R=-5.95D-02 Trust test=-5.95D-02 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00189 0.00240 0.00295 0.00346 0.00615 Eigenvalues --- 0.00859 0.01141 0.01378 0.01690 0.01793 Eigenvalues --- 0.01842 0.01892 0.01925 0.02109 0.02123 Eigenvalues --- 0.02183 0.02193 0.02227 0.02238 0.02242 Eigenvalues --- 0.02249 0.02257 0.02269 0.02280 0.02285 Eigenvalues --- 0.02298 0.02312 0.02320 0.02326 0.02545 Eigenvalues --- 0.02660 0.02735 0.02933 0.03876 0.04605 Eigenvalues --- 0.04985 0.05144 0.05376 0.05454 0.05625 Eigenvalues --- 0.05705 0.05885 0.06132 0.06513 0.06921 Eigenvalues --- 0.07495 0.08159 0.08380 0.09629 0.12820 Eigenvalues --- 0.15460 0.15652 0.15842 0.15903 0.15984 Eigenvalues --- 0.15999 0.16001 0.16003 0.16004 0.16009 Eigenvalues --- 0.16051 0.16084 0.16251 0.16888 0.17379 Eigenvalues --- 0.19048 0.19341 0.20623 0.22052 0.22176 Eigenvalues --- 0.22864 0.22920 0.23174 0.23888 0.23939 Eigenvalues --- 0.24390 0.24612 0.24693 0.24989 0.25011 Eigenvalues --- 0.25307 0.25577 0.25811 0.26209 0.27042 Eigenvalues --- 0.29522 0.29884 0.30885 0.31602 0.32469 Eigenvalues --- 0.33422 0.34265 0.34738 0.34952 0.35032 Eigenvalues --- 0.35098 0.35190 0.35324 0.35841 0.35944 Eigenvalues --- 0.35953 0.35990 0.36024 0.36101 0.36166 Eigenvalues --- 0.36394 0.36481 0.36588 0.36835 0.38108 Eigenvalues --- 0.39346 0.40697 0.41571 0.42459 0.42935 Eigenvalues --- 0.43290 0.43946 0.46109 0.46228 0.46743 Eigenvalues --- 0.47200 0.47515 0.47600 0.48141 0.48400 Eigenvalues --- 0.48846 0.49362 0.50225 0.52152 0.52878 Eigenvalues --- 0.53317 0.53759 0.54766 0.55919 0.60230 Eigenvalues --- 0.63751 0.67284 1.28770 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-2.92931965D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55674 0.44326 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001570 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 -0.00000 -0.00000 0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 -0.00000 0.00000 0.00000 2.56298 R4 2.53867 0.00000 -0.00000 0.00000 0.00000 2.53867 R5 2.65388 -0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 0.00000 -0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 0.00000 -0.00000 0.00000 0.00000 2.54841 R8 2.53797 -0.00000 0.00000 -0.00000 0.00000 2.53797 R9 2.72467 0.00000 -0.00000 0.00000 0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 -0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 0.00000 -0.00000 0.00000 0.00000 2.45905 R14 2.60084 0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 -0.00000 0.00000 -0.00000 0.00000 2.19069 R16 2.03591 -0.00000 -0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 -0.00000 0.00000 -0.00000 0.00000 2.92489 R19 2.05307 -0.00000 -0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 0.00000 -0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 -0.00000 0.00000 -0.00000 2.94879 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 0.00000 0.00000 -0.00000 0.00000 2.88948 R24 2.83372 -0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 -0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 -0.00000 0.00000 0.00000 2.05681 R28 2.05699 -0.00000 -0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 -0.00000 -0.00000 0.00000 -0.00000 2.03352 R31 2.77055 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.314926D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901842 8.101469 6.704200 2 9 0 -1.704621 11.027367 3.033248 3 9 0 2.317916 9.179437 -0.077776 4 8 0 1.178727 8.316903 4.486447 5 7 0 1.080402 11.284856 4.982748 6 7 0 2.362992 11.070276 5.339858 7 7 0 2.165378 13.019807 4.214704 8 7 0 -0.479053 7.325827 6.511562 9 7 0 3.573589 4.012776 12.031500 10 6 0 2.969506 12.137804 4.858351 11 6 0 0.983832 12.443671 4.310763 12 6 0 0.046629 10.313045 5.239232 13 6 0 0.063800 9.133620 4.237088 14 6 0 -1.256565 8.316973 4.394169 15 6 0 -1.258391 7.086944 3.485868 16 6 0 -1.425893 7.893479 5.822667 17 6 0 -2.170085 7.374654 8.070927 18 6 0 -0.876433 7.028211 7.795199 19 6 0 2.818876 4.523992 11.315293 20 6 0 0.069649 6.386336 8.713030 21 6 0 -0.206003 6.278568 10.080085 22 6 0 0.689030 5.667128 10.935960 23 6 0 1.889060 5.153219 10.434089 24 6 0 2.177868 5.258797 9.070999 25 6 0 1.273038 5.869957 8.223223 26 6 0 0.190197 9.631057 2.809688 27 6 0 1.219912 9.176780 1.992221 28 6 0 1.314255 9.633878 0.690918 29 6 0 0.417202 10.536736 0.151823 30 6 0 -0.612059 11.000288 0.959351 31 6 0 -0.703512 10.541401 2.257952 32 1 0 4.029058 12.287936 4.982862 33 1 0 0.047258 12.817221 3.931568 34 1 0 1.001546 7.861357 5.326690 35 1 0 -2.084779 8.971396 4.123438 36 1 0 -2.727158 7.231286 8.980370 37 1 0 -1.121351 6.686743 10.484310 38 1 0 0.469736 5.590295 11.990843 39 1 0 3.104890 4.860994 8.684494 40 1 0 1.490035 5.946629 7.168361 41 1 0 1.939319 8.473074 2.378990 42 1 0 0.526704 10.869004 -0.869543 43 1 0 -1.338839 11.711827 0.596622 44 1 0 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6.239967 9.476326 4.995084 5.949134 18 C 2.538591 6.273383 8.764439 4.102713 5.464258 19 C 8.172339 11.460724 12.317717 7.981817 9.425110 20 C 3.975781 7.546333 9.493914 4.777149 6.239562 21 C 4.689042 8.628723 10.861278 6.112370 7.259518 22 C 6.060376 9.844521 11.674415 6.989801 8.194679 23 C 6.749592 10.109037 11.264709 6.774062 8.244272 24 C 6.283787 9.208940 9.954453 5.600751 7.364212 25 C 4.971589 7.899442 8.997278 4.467654 6.313392 26 C 5.202650 2.364317 3.615052 2.348556 2.872230 27 C 6.352000 3.614043 2.343183 2.638608 3.661517 28 C 7.502221 4.067178 1.343407 4.019805 4.604370 29 C 7.738231 3.611850 2.346847 4.929152 4.933290 30 C 6.830048 2.344243 3.602206 4.779945 4.374143 31 C 5.527661 1.356269 4.054578 3.668434 3.340597 32 H 8.278097 6.185880 6.180682 4.913240 3.114602 33 H 6.214740 2.660758 5.870622 4.673433 2.126148 34 H 4.146278 4.754665 5.716505 0.972072 3.441636 35 H 2.843361 2.357976 6.089105 3.348225 4.013587 36 H 2.443089 7.129101 10.549791 6.052259 6.849082 37 H 4.411443 8.642890 11.384188 6.627378 7.500502 38 H 6.754415 10.701780 12.725929 8.015798 9.050653 39 H 7.106551 9.648427 9.800289 5.768622 7.685537 40 H 4.913996 7.288271 7.977653 3.592739 5.782851 41 H 6.502489 4.497862 2.584180 2.245944 3.927265 42 H 8.762178 4.498407 2.586498 5.968667 5.893117 43 H 7.264997 2.557231 4.498852 5.744075 5.027239 44 H 3.697177 2.322663 6.407238 3.345403 2.051715 45 H 3.622465 3.890769 6.706720 2.571384 2.056593 46 H 4.225116 4.805215 5.411460 2.564165 5.211197 47 H 3.539539 4.577298 6.402699 3.901768 5.932277 48 H 4.648266 3.725636 4.679556 3.268536 5.181230 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844689 6.685056 0.000000 9 N 9.800609 12.008828 7.607229 0.000000 10 C 1.318834 1.356036 6.146608 10.855186 0.000000 11 C 2.201665 1.318032 5.759850 11.721630 2.082381 12 C 2.439070 3.586825 3.289170 9.913009 3.466703 13 C 3.202034 4.418097 2.955678 9.964664 4.225426 14 C 4.645019 5.818810 2.463787 10.009262 5.716109 15 C 5.693736 6.888560 3.133569 10.287194 6.728300 16 C 4.967977 6.462353 1.301272 8.865906 6.185768 17 C 6.454854 8.095334 2.300780 7.744556 7.708673 18 C 5.732440 7.613920 1.376304 6.844106 7.037348 19 C 8.875105 11.091632 6.465482 1.159261 9.984234 20 C 6.211040 8.284320 2.455643 5.378069 7.506472 21 C 7.213179 9.245022 3.729030 4.819455 8.466464 22 C 7.956916 10.070589 4.867340 3.501110 9.165563 23 C 7.822236 10.031965 5.070938 2.586497 9.002258 24 C 6.908616 9.155164 4.228779 3.502166 8.105173 25 C 6.045255 8.245292 2.849415 4.821269 7.313431 26 C 3.632375 4.166417 4.412012 11.316105 4.266774 27 C 4.012311 4.538964 5.170779 11.532296 4.476991 28 C 4.977522 4.960443 6.513290 12.857301 5.135855 29 C 5.566549 5.072352 7.180493 13.915874 5.588299 30 C 5.295721 4.731800 6.659309 13.745452 5.415141 31 C 4.379646 4.266368 5.336992 12.507548 4.775106 32 H 2.094259 2.144530 6.876228 10.879753 1.077355 33 H 3.224549 2.146541 6.090055 12.472456 3.140075 34 H 3.485810 5.403760 1.970504 8.147481 4.730773 35 H 5.066324 5.870417 3.315025 10.915241 6.009329 36 H 7.341716 8.952957 3.340348 7.705038 8.574202 37 H 7.604038 9.498328 4.074764 5.620174 8.837454 38 H 8.823277 10.887662 5.825358 3.481971 9.999558 39 H 7.091698 9.350290 4.862272 3.484480 8.222509 40 H 5.509740 7.694805 2.492164 5.633037 6.771678 41 H 3.961274 4.908536 4.923703 10.758069 4.542991 42 H 6.478358 5.758539 8.249022 14.924084 6.354991 43 H 6.050903 5.203928 7.413686 14.634336 6.075001 44 H 3.282402 3.901272 3.764689 10.637438 4.106548 45 H 2.613197 4.194675 2.693773 8.933680 3.810656 46 H 5.622784 7.070272 2.925507 9.532134 6.709255 47 H 6.653953 7.842346 3.442654 10.483814 7.719862 48 H 5.885556 6.796038 4.133433 11.228566 6.765421 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436325 1.547783 0.000000 14 C 4.696379 2.529180 1.560433 0.000000 15 C 5.865368 3.896806 2.549785 1.529047 0.000000 16 C 5.366272 2.891888 2.504235 1.499542 2.477738 17 C 7.055563 4.643970 4.773104 3.903977 4.683666 18 C 6.702917 4.263233 4.239923 3.656832 4.326624 19 C 10.730897 8.838383 8.884824 8.882448 9.191992 20 C 7.543673 5.242791 5.251825 4.913122 5.438544 21 C 8.526974 6.306718 6.508819 6.130939 6.726417 22 C 9.481649 7.379020 7.568511 7.321342 7.830210 23 C 9.563747 7.550159 7.588017 7.508990 7.869150 24 C 8.701034 6.691042 6.546009 6.559003 6.807620 25 C 7.655370 5.490839 5.291788 5.200811 5.507424 26 C 3.285404 2.527529 1.516868 2.516052 3.004686 27 C 4.012973 3.634663 2.525448 3.555498 3.569368 28 C 4.594278 4.770252 3.793312 4.696533 4.573525 29 C 4.610233 5.105790 4.333937 5.072114 5.081785 30 C 3.982735 4.384467 3.832074 4.406080 4.702691 31 C 3.267995 3.082675 2.547075 3.133268 3.707957 32 H 3.122399 4.452602 5.121442 6.637238 7.566270 33 H 1.077265 2.825045 3.696286 4.708098 5.894018 34 H 4.693615 2.632544 1.919702 2.485206 3.015901 35 H 4.637689 2.754618 2.157689 1.089726 2.154199 36 H 7.921214 5.584554 5.822976 4.937064 5.689258 37 H 8.699810 6.482676 6.813191 6.306009 7.011214 38 H 10.306148 8.250311 8.534673 8.253747 8.806871 39 H 9.006964 7.137762 6.876262 7.026590 7.142743 40 H 7.115733 4.987038 4.558884 4.567109 4.734439 41 H 4.517780 3.892140 2.721474 3.781400 3.656759 42 H 5.433609 6.152779 5.413272 6.115519 6.038224 43 H 4.441311 5.042811 4.676274 5.094426 5.453785 44 H 2.642313 1.086435 2.182589 2.664604 4.135036 45 H 3.274046 1.087406 2.157157 2.844983 4.211324 46 H 6.178745 4.173372 2.770777 2.157402 1.088295 47 H 6.753104 4.686828 3.498804 2.163998 1.088418 48 H 5.816563 4.236165 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598630 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713987 3.015914 2.496426 3.708662 1.398727 22 C 5.964503 4.393016 3.763986 2.446815 2.417087 23 C 6.305803 5.195764 4.257615 1.427237 2.791573 24 C 5.520897 4.937782 3.753298 2.446974 2.417452 25 C 4.140234 3.760638 2.478907 3.709735 1.398107 26 C 3.835227 6.192166 5.724319 10.263400 6.737373 27 C 4.829023 7.189604 6.533420 10.541575 7.367426 28 C 6.072253 8.468132 7.877781 11.884955 8.743561 29 C 6.522444 8.910949 8.509080 12.905200 9.520550 30 C 5.828073 8.133092 7.910507 12.686972 9.048360 31 C 4.498946 6.780103 6.559993 11.430304 7.715593 32 H 7.054999 8.491517 7.722551 10.091732 8.026205 33 H 5.476281 7.188354 7.020932 11.444602 8.013686 34 H 2.477798 4.222198 3.211615 7.092535 3.809386 35 H 2.117408 4.259053 4.326419 9.774867 5.691086 36 H 3.478919 1.076091 2.207046 6.598469 2.933860 37 H 4.824922 2.719831 2.721746 4.570932 2.155494 38 H 6.851603 5.051567 4.634997 2.666802 3.396735 39 H 6.157436 5.875398 4.619373 2.667673 3.397083 40 H 3.755496 4.031173 2.676362 4.581131 2.144025 41 H 4.849690 7.105763 6.273070 9.809504 6.926053 42 H 7.579714 9.970715 9.581140 13.927794 10.589095 43 H 6.472937 8.681433 8.600559 13.558816 9.809220 44 H 3.045689 4.663155 4.600426 9.538697 5.745192 45 H 2.629421 3.927528 3.453225 7.856554 4.313493 46 H 2.745256 4.784262 4.142026 8.473458 5.015598 47 H 2.699371 4.527239 4.395819 9.380063 5.560173 48 H 3.427709 5.714055 5.375586 10.151002 6.475631 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398588 0.000000 24 C 2.782271 2.421044 1.397344 0.000000 25 C 2.408830 2.782291 2.404397 1.382375 0.000000 26 C 8.015911 9.055266 9.003814 7.891230 6.680178 27 C 8.708985 9.622367 9.375604 8.147231 7.054310 28 C 10.085918 11.003949 10.739464 9.492783 8.420476 29 C 10.820848 11.835733 11.699300 10.512292 9.362626 30 C 10.278488 11.387192 11.411156 10.322173 9.090529 31 C 8.922164 10.050150 10.129321 9.089877 7.830299 32 H 8.945945 9.509482 9.230366 8.339578 7.699743 33 H 8.978997 10.029815 10.218216 9.385256 8.257440 34 H 5.153460 6.031269 5.848694 4.709236 3.525519 35 H 6.801674 8.063663 8.378198 7.512118 6.140203 36 H 2.910887 4.235712 5.266985 5.287552 4.292791 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398984 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290062 9.091660 8.712553 7.427750 6.432356 42 H 11.895517 12.901773 12.739636 11.533219 10.403167 43 H 10.988162 12.147121 12.256037 11.217126 9.955621 44 H 6.706036 7.876846 8.209117 7.450271 6.202369 45 H 5.305799 6.352955 6.569270 5.800807 4.634849 46 H 6.365126 7.340219 7.213013 6.060443 4.840771 47 H 6.750586 7.895010 8.042827 7.080939 5.780480 48 H 7.781873 8.869205 8.853069 7.736153 6.466583 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380329 32 H 5.149616 5.149226 5.730180 6.281014 6.275878 33 H 3.380929 4.288240 4.716012 4.429891 3.545422 34 H 3.182047 3.591199 4.972927 5.854772 5.615181 35 H 2.708617 3.937671 4.875911 4.948123 4.036924 36 H 7.235134 8.258241 9.529978 9.937617 9.111299 37 H 8.323999 9.154090 10.513244 11.133277 10.468567 38 H 10.034914 10.648853 12.031296 12.830916 12.334185 39 H 8.109394 8.183255 9.480720 10.594535 10.544405 40 H 5.853428 6.107313 7.455466 8.452920 8.277081 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371301 2.159251 1.079847 44 H 2.896234 4.194362 5.172797 5.233396 4.260443 45 H 3.444035 4.433392 5.669203 6.124977 5.452127 46 H 3.360004 3.612949 4.718062 5.485958 5.324532 47 H 3.996495 4.612449 5.524009 5.913598 5.448414 48 H 2.664219 3.039705 3.796370 4.215548 3.950412 31 32 33 34 35 31 C 0.000000 32 H 5.733475 0.000000 33 H 2.923012 4.152120 0.000000 34 H 4.416674 5.373886 5.236183 0.000000 35 H 2.802294 7.008356 4.401450 3.493623 0.000000 36 H 7.761630 9.337892 8.024366 5.258288 5.199080 37 H 9.094280 9.389675 9.049134 5.699776 6.827044 38 H 10.982673 10.326614 10.833229 7.060557 8.936076 39 H 9.384635 8.349589 9.759147 4.970018 8.039360 40 H 7.073591 7.171835 7.730683 2.701214 5.585702 41 H 3.358152 5.069549 4.986181 3.153181 4.414157 42 H 3.376682 6.966383 5.203468 6.903964 5.945638 43 H 2.129215 6.955956 3.776907 6.532769 4.528225 44 H 2.969389 5.152375 2.546130 3.532447 2.452458 45 H 4.131318 4.677436 3.708980 2.391550 3.254603 46 H 4.352975 7.437633 6.384552 2.558644 3.053945 47 H 4.501068 8.581887 6.690659 3.844832 2.509811 48 H 3.199778 7.601563 5.768436 3.657285 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266490 0.000000 38 H 4.687849 2.450183 0.000000 39 H 6.302270 4.943056 4.290438 0.000000 40 H 4.766386 4.285162 4.942096 2.466783 0.000000 41 H 8.179013 8.846179 10.141883 7.359691 5.433494 42 H 10.992789 12.211362 13.901710 11.576824 9.474475 43 H 9.606764 11.093473 13.060336 11.493229 9.188460 44 H 5.523672 6.714009 8.682923 7.990010 5.784087 45 H 4.824708 5.494400 7.201974 6.325311 4.279358 46 H 5.801816 6.805597 8.361158 6.284913 3.967192 47 H 5.430304 6.940079 8.820105 7.494078 5.126253 48 H 6.718572 8.074004 9.858514 7.989553 5.623311 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653855 6.242868 4.712690 0.000000 45 H 4.477377 7.181869 6.118685 1.767529 0.000000 46 H 3.373986 6.437832 6.188010 4.650857 4.329035 47 H 4.722755 6.817269 6.074885 4.768518 4.904861 48 H 3.317557 5.104881 4.705941 4.427622 4.775498 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390044 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4045412930 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3646961429 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3253. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1365 9. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3253. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1152 293. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000117 0.000004397 0.000001507 2 9 0.000002380 0.000003513 0.000001633 3 9 -0.000001772 -0.000001426 -0.000000782 4 8 -0.000000711 -0.000000989 -0.000000518 5 7 0.000003716 -0.000001023 0.000000378 6 7 0.000003513 -0.000002785 -0.000000370 7 7 0.000005933 -0.000002247 0.000000194 8 7 -0.000001226 0.000000844 0.000000178 9 7 -0.000003231 -0.000006329 -0.000002709 10 6 0.000004875 -0.000003635 -0.000000320 11 6 0.000005033 -0.000000736 0.000000712 12 6 0.000002485 0.000000525 0.000000612 13 6 0.000000236 0.000000697 0.000000350 14 6 -0.000000832 0.000002562 0.000000639 15 6 -0.000003039 0.000002773 0.000000398 16 6 -0.000000601 0.000002352 0.000000814 17 6 -0.000000349 0.000002869 0.000000928 18 6 -0.000000903 0.000001223 0.000000051 19 6 -0.000002852 -0.000005045 -0.000002221 20 6 -0.000001484 -0.000000453 -0.000000423 21 6 -0.000000990 -0.000000365 -0.000000370 22 6 -0.000001489 -0.000001875 -0.000000844 23 6 -0.000002364 -0.000003524 -0.000001587 24 6 -0.000002901 -0.000003553 -0.000001831 25 6 -0.000002511 -0.000002015 -0.000001159 26 6 0.000000317 0.000000822 0.000000405 27 6 -0.000000737 -0.000000408 -0.000000266 28 6 -0.000000709 -0.000000184 -0.000000228 29 6 0.000000282 0.000001222 0.000000483 30 6 0.000001334 0.000002515 0.000001080 31 6 0.000001291 0.000002374 0.000001008 32 1 0.000005156 -0.000005162 -0.000000847 33 1 0.000005369 0.000000842 0.000001209 34 1 -0.000001027 -0.000000918 -0.000000504 35 1 -0.000000025 0.000003816 0.000001284 36 1 -0.000000144 0.000003477 0.000001149 37 1 -0.000000149 0.000000799 0.000000243 38 1 -0.000001007 -0.000001852 -0.000000786 39 1 -0.000003658 -0.000004803 -0.000002283 40 1 -0.000002862 -0.000002103 -0.000001176 41 1 -0.000001567 -0.000001520 -0.000000780 42 1 0.000000272 0.000001335 0.000000503 43 1 0.000002193 0.000003627 0.000001634 44 1 0.000003173 0.000001855 0.000001203 45 1 0.000002361 -0.000000011 0.000000406 46 1 -0.000003796 0.000001498 -0.000000158 47 1 -0.000003769 0.000004064 0.000000712 48 1 -0.000003099 0.000002957 0.000000446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006329 RMS 0.000002236 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 0.000000029 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 75 DE= 6.37D-12 DEPred=-1.31D-11 R=-4.84D-01 Trust test=-4.84D-01 RLast= 5.09D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00217 0.00259 0.00285 0.00342 0.00612 Eigenvalues --- 0.00859 0.01141 0.01378 0.01690 0.01791 Eigenvalues --- 0.01838 0.01885 0.01926 0.02109 0.02123 Eigenvalues --- 0.02183 0.02193 0.02227 0.02236 0.02242 Eigenvalues --- 0.02249 0.02257 0.02269 0.02280 0.02285 Eigenvalues --- 0.02298 0.02311 0.02320 0.02327 0.02539 Eigenvalues --- 0.02653 0.02736 0.02936 0.03867 0.04597 Eigenvalues --- 0.04976 0.05106 0.05376 0.05450 0.05625 Eigenvalues --- 0.05705 0.05895 0.06096 0.06512 0.06838 Eigenvalues --- 0.07490 0.08019 0.08295 0.09626 0.12811 Eigenvalues --- 0.15428 0.15629 0.15840 0.15904 0.15983 Eigenvalues --- 0.15999 0.16001 0.16003 0.16004 0.16008 Eigenvalues --- 0.16049 0.16078 0.16256 0.16865 0.17383 Eigenvalues --- 0.19050 0.19334 0.20755 0.22054 0.22161 Eigenvalues --- 0.22820 0.22937 0.23157 0.23898 0.23938 Eigenvalues --- 0.24438 0.24611 0.24701 0.24989 0.25006 Eigenvalues --- 0.25302 0.25569 0.25795 0.26158 0.27063 Eigenvalues --- 0.29500 0.29889 0.30881 0.31597 0.32371 Eigenvalues --- 0.33435 0.34288 0.34726 0.34952 0.35037 Eigenvalues --- 0.35097 0.35177 0.35319 0.35840 0.35946 Eigenvalues --- 0.35954 0.35989 0.36024 0.36094 0.36169 Eigenvalues --- 0.36395 0.36482 0.36572 0.36856 0.38091 Eigenvalues --- 0.39349 0.40713 0.41537 0.42471 0.42917 Eigenvalues --- 0.43266 0.43923 0.46104 0.46256 0.46722 Eigenvalues --- 0.47193 0.47531 0.47601 0.48133 0.48381 Eigenvalues --- 0.48837 0.49358 0.50229 0.52170 0.52915 Eigenvalues --- 0.53320 0.53770 0.54761 0.55864 0.60238 Eigenvalues --- 0.63705 0.67312 1.28715 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-1.17097899D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16575353D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001959 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 -0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65388 R6 1.83695 -0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 -0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 -0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 -0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 -0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05307 0.00000 0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 -0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 -0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 -0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 -0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85595 -0.00000 0.00000 0.00000 0.00000 1.85596 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12652 0.00000 0.00000 0.00000 0.00000 2.12652 A5 2.23828 0.00000 0.00000 0.00000 0.00000 2.23828 A6 1.78433 0.00000 0.00000 0.00000 0.00000 1.78433 A7 1.78512 -0.00000 0.00000 -0.00000 -0.00000 1.78512 A8 1.95843 -0.00000 0.00000 -0.00000 -0.00000 1.95843 A9 2.01205 -0.00000 0.00000 -0.00000 -0.00000 2.01205 A10 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A11 2.15007 -0.00000 0.00000 0.00000 0.00000 2.15007 A12 1.92748 0.00000 0.00000 0.00000 0.00000 1.92748 A13 2.13866 0.00000 0.00000 -0.00000 -0.00000 2.13866 A14 2.21698 -0.00000 0.00000 -0.00000 -0.00000 2.21698 A15 1.97194 0.00000 0.00000 -0.00000 -0.00000 1.97194 A16 1.87898 0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.88470 0.00000 0.00000 -0.00000 -0.00000 1.88470 A18 1.93174 -0.00000 0.00000 0.00000 0.00000 1.93174 A19 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A20 1.89888 -0.00000 0.00000 -0.00000 -0.00000 1.89888 A21 1.91452 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.01043 D103 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D104 3.13706 -0.00000 0.00000 -0.00000 -0.00000 3.13706 D105 0.02911 -0.00000 0.00000 -0.00000 -0.00000 0.02911 D106 -3.13400 0.00000 0.00000 0.00000 0.00000 -3.13400 D107 -3.11849 -0.00000 0.00000 -0.00000 -0.00000 -3.11849 D108 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D109 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D110 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D111 0.00276 0.00000 0.00000 -0.00000 -0.00000 0.00276 D112 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D113 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13831 D114 -0.00169 0.00000 0.00000 -0.00000 -0.00000 -0.00169 D115 0.00455 0.00000 0.00000 0.00000 0.00000 0.00455 D116 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D117 -0.00481 0.00000 0.00000 -0.00000 -0.00000 -0.00481 D118 3.13356 0.00000 0.00000 0.00000 0.00000 3.13356 D119 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12212 0.00000 0.00000 0.00000 0.00000 3.12212 D122 0.00185 -0.00000 0.00000 -0.00000 -0.00000 0.00185 D123 -0.01631 0.00000 0.00000 0.00000 0.00000 -0.01631 D124 -3.13658 -0.00000 0.00000 -0.00000 -0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-5.114189D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901835 8.101483 6.704206 2 9 0 -1.704631 11.027358 3.033237 3 9 0 2.317929 9.179442 -0.077767 4 8 0 1.178729 8.316914 4.486454 5 7 0 1.080391 11.284865 4.982751 6 7 0 2.362976 11.070293 5.339881 7 7 0 2.165372 13.019811 4.214704 8 7 0 -0.479053 7.325825 6.511560 9 7 0 3.573586 4.012753 12.031487 10 6 0 2.969494 12.137818 4.858372 11 6 0 0.983827 12.443672 4.310752 12 6 0 0.046618 10.313053 5.239230 13 6 0 0.063798 9.133625 4.237089 14 6 0 -1.256564 8.316972 4.394169 15 6 0 -1.258381 7.086940 3.485871 16 6 0 -1.425891 7.893481 5.822668 17 6 0 -2.170078 7.374667 8.070932 18 6 0 -0.876429 7.028215 7.795200 19 6 0 2.818874 4.523974 11.315283 20 6 0 0.069651 6.386335 8.713029 21 6 0 -0.205986 6.278592 10.080088 22 6 0 0.689045 5.667147 10.935961 23 6 0 1.889060 5.153207 10.434082 24 6 0 2.177854 5.258761 9.070987 25 6 0 1.273025 5.869928 8.223214 26 6 0 0.190197 9.631058 2.809689 27 6 0 1.219918 9.176784 1.992226 28 6 0 1.314263 9.633879 0.690922 29 6 0 0.417205 10.536730 0.151822 30 6 0 -0.612061 11.000279 0.959344 31 6 0 -0.703516 10.541395 2.257947 32 1 0 4.029044 12.287954 4.982896 33 1 0 0.047257 12.817215 3.931540 34 1 0 1.001546 7.861366 5.326696 35 1 0 -2.084780 8.971390 4.123434 36 1 0 -2.727148 7.231303 8.980377 37 1 0 -1.121320 6.686792 10.484318 38 1 0 0.469763 5.590332 11.990847 39 1 0 3.104863 4.860935 8.684476 40 1 0 1.490010 5.946582 7.168348 41 1 0 1.939327 8.473085 2.379001 42 1 0 0.526709 10.868995 -0.869545 43 1 0 -1.338844 11.711812 0.596610 44 1 0 -0.907942 10.830799 5.206118 45 1 0 0.197111 9.919355 6.241630 46 1 0 -0.406002 6.452280 3.720480 47 1 0 -2.172319 6.512830 3.626476 48 1 0 -1.194019 7.384734 2.440863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844590 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649284 4.215698 4.782661 0.000000 5 N 5.381027 3.409290 5.618999 3.010766 0.000000 6 N 6.196246 4.676311 5.738315 3.116388 1.348558 7 N 7.487601 4.510283 5.761685 4.812956 2.185662 8 N 2.551202 5.225143 7.394473 2.798491 4.521406 9 N 9.328919 12.571109 13.225180 9.010476 10.429972 10 C 7.360137 5.139230 5.791545 4.236091 2.076466 11 C 6.299334 3.296331 5.629754 4.135092 1.343035 12 C 3.966179 2.905772 5.891892 2.415143 1.441834 13 C 3.993365 2.857066 4.868387 1.404375 2.493452 14 C 2.844227 3.065794 5.789565 2.437040 3.823111 15 C 3.753387 3.991354 5.465169 2.907492 5.033197 16 C 1.731700 4.204736 7.105281 2.957839 4.299813 17 C 1.712212 6.239965 9.476324 4.995079 5.949122 18 C 2.538591 6.273385 8.764435 4.102709 5.464255 19 C 8.172339 11.460733 12.317707 7.981816 9.425122 20 C 3.975781 7.546337 9.493908 4.777146 6.239564 21 C 4.689042 8.628721 10.861266 6.112359 7.259502 22 C 6.060377 9.844521 11.674402 6.989792 8.194669 23 C 6.749591 10.109044 11.264700 6.774061 8.244282 24 C 6.283786 9.208953 9.954449 5.600758 7.364239 25 C 4.971587 7.899454 8.997277 4.467662 6.313418 26 C 5.202646 2.364317 3.615052 2.348555 2.872233 27 C 6.351998 3.614043 2.343183 2.638607 3.661517 28 C 7.502220 4.067178 1.343407 4.019804 4.604372 29 C 7.738229 3.611850 2.346847 4.929152 4.933295 30 C 6.830045 2.344243 3.602206 4.779945 4.374150 31 C 5.527658 1.356269 4.054578 3.668433 3.340603 32 H 8.278076 6.185896 6.180702 4.913238 3.114602 33 H 6.214736 2.660761 5.870595 4.673421 2.126148 34 H 4.146273 4.754666 5.716503 0.972072 3.441636 35 H 2.843361 2.357975 6.089107 3.348225 4.013589 36 H 2.443089 7.129099 10.549788 6.052254 6.849068 37 H 4.411444 8.642880 11.384173 6.627360 7.500470 38 H 6.754416 10.701777 12.725914 8.015785 9.050634 39 H 7.106549 9.648446 9.800289 5.768637 7.685579 40 H 4.913994 7.288289 7.977658 3.592761 5.782896 41 H 6.502487 4.497863 2.584180 2.245943 3.927263 42 H 8.762177 4.498407 2.586498 5.968666 5.893122 43 H 7.264995 2.557231 4.498852 5.744074 5.027247 44 H 3.697167 2.322662 6.407235 3.345404 2.051715 45 H 3.622445 3.890768 6.706721 2.571387 2.056593 46 H 4.225124 4.805213 5.411460 2.564166 5.211196 47 H 3.539553 4.577295 6.402700 3.901769 5.932278 48 H 4.648274 3.725633 4.679557 3.268537 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844688 6.685058 0.000000 9 N 9.800615 12.008841 7.607229 0.000000 10 C 1.318834 1.356036 6.146607 10.855192 0.000000 11 C 2.201665 1.318032 5.759855 11.721647 2.082381 12 C 2.439070 3.586825 3.289177 9.913024 3.466703 13 C 3.202039 4.418094 2.955680 9.964667 4.225428 14 C 4.645021 5.818810 2.463786 10.009260 5.716110 15 C 5.693741 6.888558 3.133563 10.287181 6.728302 16 C 4.967971 6.462351 1.301272 8.865905 6.185764 17 C 6.454833 8.095324 2.300780 7.744556 7.708654 18 C 5.732428 7.613917 1.376304 6.844106 7.037338 19 C 8.875109 11.091643 6.465481 1.159261 9.984238 20 C 6.211032 8.284321 2.455642 5.378069 7.506465 21 C 7.213150 9.245004 3.729028 4.819456 8.466435 22 C 7.956893 10.070576 4.867338 3.501111 9.165539 23 C 7.822237 10.031973 5.070937 2.586498 9.002259 24 C 6.908641 9.155192 4.228779 3.502166 8.105198 25 C 6.045279 8.245317 2.849416 4.821269 7.313454 26 C 3.632388 4.166416 4.412012 11.316106 4.266783 27 C 4.012325 4.538958 5.170777 11.532291 4.477000 28 C 4.977540 4.960439 6.513288 12.857295 5.135868 29 C 5.566568 5.072355 7.180492 13.915871 5.588316 30 C 5.295739 4.731808 6.659309 13.745454 5.415159 31 C 4.379660 4.266375 5.336994 12.507552 4.775121 32 H 2.094259 2.144530 6.876225 10.879754 1.077355 33 H 3.224549 2.146541 6.090063 12.472478 3.140075 34 H 3.485811 5.403755 1.970503 8.147481 4.730770 35 H 5.066327 5.870420 3.315025 10.915242 6.009333 36 H 7.341691 8.952945 3.340348 7.705037 8.574179 37 H 7.603989 9.498292 4.074761 5.620175 8.837405 38 H 8.823241 10.887637 5.825356 3.481972 9.999521 39 H 7.091744 9.350335 4.862273 3.484480 8.222555 40 H 5.509789 7.694849 2.492166 5.633037 6.771725 41 H 3.961285 4.908525 4.923699 10.758060 4.542994 42 H 6.478377 5.758542 8.249020 14.924080 6.355010 43 H 6.050921 5.203940 7.413687 14.634340 6.075021 44 H 3.282401 3.901273 3.764700 10.637459 4.106548 45 H 2.613194 4.194676 2.693781 8.933699 3.810654 46 H 5.622788 7.070268 2.925499 9.532117 6.709256 47 H 6.653956 7.842345 3.442648 10.483798 7.719864 48 H 5.885564 6.796036 4.133427 11.228553 6.765427 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436320 1.547783 0.000000 14 C 4.696378 2.529180 1.560433 0.000000 15 C 5.865365 3.896806 2.549785 1.529047 0.000000 16 C 5.366272 2.891887 2.504234 1.499542 2.477738 17 C 7.055557 4.643962 4.773100 3.903977 4.683670 18 C 6.702918 4.263233 4.239921 3.656831 4.326622 19 C 10.730912 8.838397 8.884827 8.882446 9.191980 20 C 7.543679 5.242797 5.251825 4.913121 5.438538 21 C 8.526963 6.306710 6.508812 6.130937 6.726415 22 C 9.481644 7.379017 7.568506 7.321339 7.830206 23 C 9.563760 7.550172 7.588019 7.508988 7.869139 24 C 8.701062 6.691068 6.546019 6.559002 6.807604 25 C 7.655397 5.490865 5.291799 5.200810 5.507409 26 C 3.285397 2.527529 1.516868 2.516052 3.004686 27 C 4.012961 3.634663 2.525448 3.555498 3.569368 28 C 4.594267 4.770252 3.793312 4.696533 4.573525 29 C 4.610227 5.105790 4.333937 5.072114 5.081783 30 C 3.982735 4.384468 3.832074 4.406080 4.702689 31 C 3.267995 3.082676 2.547075 3.133268 3.707955 32 H 3.122399 4.452602 5.121445 6.637240 7.566274 33 H 1.077265 2.825045 3.696278 4.708095 5.894010 34 H 4.693611 2.632548 1.919702 2.485205 3.015899 35 H 4.637691 2.754617 2.157689 1.089726 2.154199 36 H 7.921208 5.584545 5.822971 4.937064 5.689263 37 H 8.699784 6.482654 6.813176 6.306005 7.011217 38 H 10.306134 8.250302 8.534664 8.253744 8.806869 39 H 9.007006 7.137799 6.876278 7.026590 7.142723 40 H 7.115776 4.987078 4.558904 4.567109 4.734418 41 H 4.517766 3.892139 2.721474 3.781401 3.656761 42 H 5.433604 6.152780 5.413272 6.115519 6.038223 43 H 4.441314 5.042812 4.676275 5.094425 5.453782 44 H 2.642315 1.086435 2.182589 2.664606 4.135037 45 H 3.274048 1.087406 2.157157 2.844980 4.211322 46 H 6.178740 4.173372 2.770777 2.157402 1.088295 47 H 6.753102 4.686827 3.498804 2.163998 1.088418 48 H 5.816559 4.236165 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222943 1.367327 0.000000 19 C 7.716245 6.598629 5.684846 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713986 3.015915 2.496426 3.708662 1.398727 22 C 5.964502 4.393017 3.763986 2.446815 2.417087 23 C 6.305802 5.195764 4.257615 1.427237 2.791573 24 C 5.520897 4.937780 3.753298 2.446974 2.417452 25 C 4.140234 3.760636 2.478907 3.709735 1.398107 26 C 3.835226 6.192162 5.724317 10.263401 6.737372 27 C 4.829022 7.189601 6.533416 10.541570 7.367422 28 C 6.072252 8.468129 7.877778 11.884950 8.743557 29 C 6.522443 8.910947 8.509078 12.905197 9.520548 30 C 5.828072 8.133090 7.910506 12.686974 9.048360 31 C 4.498946 6.780101 6.559993 11.430308 7.715594 32 H 7.054994 8.491494 7.722537 10.091731 8.026194 33 H 5.476284 7.188356 7.020939 11.444622 8.013697 34 H 2.477796 4.222192 3.211611 7.092535 3.809383 35 H 2.117408 4.259054 4.326420 9.774867 5.691086 36 H 3.478919 1.076091 2.207045 6.598468 2.933860 37 H 4.824919 2.719834 2.721745 4.570932 2.155494 38 H 6.851601 5.051569 4.634997 2.666802 3.396735 39 H 6.157436 5.875396 4.619372 2.667672 3.397083 40 H 3.755496 4.031169 2.676361 4.581131 2.144024 41 H 4.849689 7.105759 6.273065 9.809496 6.926047 42 H 7.579713 9.970713 9.581138 13.927791 10.589092 43 H 6.472937 8.681432 8.600559 13.558820 9.809221 44 H 3.045693 4.663153 4.600433 9.538716 5.745204 45 H 2.629416 3.927514 3.453224 7.856573 4.313500 46 H 2.745255 4.784265 4.142022 8.473442 5.015589 47 H 2.699372 4.527246 4.395818 9.380048 5.560166 48 H 3.427709 5.714058 5.375583 10.150990 6.475625 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015903 9.055260 9.003814 7.891237 6.680185 27 C 8.708974 9.622358 9.375599 8.147233 7.054313 28 C 10.085908 11.003939 10.739459 9.492783 8.420478 29 C 10.820840 11.835725 11.699297 10.512295 9.362630 30 C 10.278482 11.387188 11.411157 10.322180 9.090536 31 C 8.922159 10.050146 10.129324 9.089886 7.830308 32 H 8.945908 9.509451 9.230362 8.339601 7.699764 33 H 8.978996 10.029819 10.218234 9.385285 8.257467 34 H 5.153450 6.031261 5.848693 4.709243 3.525528 35 H 6.801673 8.063662 8.378198 7.512120 6.140205 36 H 2.910890 4.235714 5.266984 5.287549 4.292787 37 H 1.080678 2.126283 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861934 3.384332 2.136881 1.079676 41 H 8.290049 9.091647 8.712546 7.427749 6.432356 42 H 11.895508 12.901765 12.739632 11.533221 10.403169 43 H 10.988157 12.147118 12.256040 11.217134 9.955629 44 H 6.706036 7.876851 8.209134 7.450299 6.202397 45 H 5.305790 6.352953 6.569286 5.800839 4.634881 46 H 6.365123 7.340212 7.212999 6.060423 4.840751 47 H 6.750588 7.895007 8.042814 7.080917 5.780459 48 H 7.781871 8.869200 8.853058 7.736138 6.466569 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385750 1.380328 32 H 5.149629 5.149240 5.730200 6.281039 6.275901 33 H 3.380913 4.288217 4.715987 4.429870 3.545406 34 H 3.182047 3.591197 4.972926 5.854771 5.615181 35 H 2.708617 3.937672 4.875912 4.948123 4.036924 36 H 7.235131 8.258237 9.529976 9.937615 9.111297 37 H 8.323984 9.154075 10.513229 11.133264 10.468555 38 H 10.034904 10.648840 12.031282 12.830906 12.334177 39 H 8.109407 8.183262 9.480725 10.594543 10.544417 40 H 5.853443 6.107323 7.455474 8.452929 8.277094 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400768 3.862819 3.371302 2.159251 1.079847 44 H 2.896231 4.194359 5.172794 5.233393 4.260440 45 H 3.444035 4.433393 5.669204 6.124978 5.452127 46 H 3.360004 3.612949 4.718062 5.485957 5.324530 47 H 3.996495 4.612450 5.524009 5.913597 5.448412 48 H 2.664219 3.039706 3.796370 4.215547 3.950410 31 32 33 34 35 31 C 0.000000 32 H 5.733493 0.000000 33 H 2.923000 4.152120 0.000000 34 H 4.416674 5.373883 5.236178 0.000000 35 H 2.802293 7.008360 4.401451 3.493623 0.000000 36 H 7.761628 9.337865 8.024369 5.258282 5.199080 37 H 9.094268 9.389618 9.049119 5.699759 6.827041 38 H 10.982666 10.326568 10.833225 7.060546 8.936075 39 H 9.384650 8.349636 9.759187 4.970032 8.039362 40 H 7.073606 7.171883 7.730722 2.701237 5.585704 41 H 3.358152 5.069558 4.986159 3.153179 4.414159 42 H 3.376682 6.966410 5.203447 6.903963 5.945639 43 H 2.129215 6.955981 3.776897 6.532769 4.528225 44 H 2.969386 5.152374 2.546134 3.532452 2.452458 45 H 4.131318 4.677434 3.708984 2.391555 3.254599 46 H 4.352974 7.437636 6.384543 2.558641 3.053945 47 H 4.501066 8.581890 6.690654 3.844830 2.509811 48 H 3.199776 7.601572 5.768426 3.657283 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266498 0.000000 38 H 4.687852 2.450184 0.000000 39 H 6.302266 4.943056 4.290438 0.000000 40 H 4.766380 4.285162 4.942096 2.466784 0.000000 41 H 8.179009 8.846162 10.141868 7.359695 5.433503 42 H 10.992787 12.211349 13.901699 11.576830 9.474483 43 H 9.606763 11.093463 13.060330 11.493243 9.188473 44 H 5.523669 6.713995 8.682921 7.990047 5.784125 45 H 4.824692 5.494373 7.201964 6.325356 4.279407 46 H 5.801819 6.805599 8.361154 6.284887 3.967164 47 H 5.430313 6.940090 8.820108 7.494048 5.126221 48 H 6.718576 8.074006 9.858511 7.989534 5.623292 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653853 6.242865 4.712687 0.000000 45 H 4.477378 7.181870 6.118685 1.767529 0.000000 46 H 3.373987 6.437830 6.188007 4.650859 4.329035 47 H 4.722756 6.817268 6.074882 4.768519 4.904858 48 H 3.317559 5.104879 4.705938 4.427622 4.775497 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390043 0.0703933 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4045166343 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3646714844 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000002 0.000007 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1655. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3090 1578. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1655. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3092 1661. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000083 0.000004274 0.000001463 2 9 0.000002419 0.000003568 0.000001626 3 9 -0.000001745 -0.000001433 -0.000000824 4 8 -0.000000795 -0.000000930 -0.000000414 5 7 0.000003740 -0.000000890 0.000000303 6 7 0.000003641 -0.000002909 -0.000000302 7 7 0.000005755 -0.000002336 0.000000307 8 7 -0.000001225 0.000000955 0.000000021 9 7 -0.000003306 -0.000006266 -0.000002770 10 6 0.000004876 -0.000003629 -0.000000402 11 6 0.000005065 -0.000000599 0.000000651 12 6 0.000002443 0.000000402 0.000000575 13 6 0.000000255 0.000000676 0.000000210 14 6 -0.000000803 0.000002545 0.000000774 15 6 -0.000003012 0.000002822 0.000000429 16 6 -0.000000749 0.000002431 0.000000632 17 6 -0.000000429 0.000002934 0.000000947 18 6 -0.000001029 0.000001102 0.000000292 19 6 -0.000002784 -0.000005107 -0.000002168 20 6 -0.000001470 -0.000000459 -0.000000394 21 6 -0.000000945 -0.000000419 -0.000000285 22 6 -0.000001422 -0.000001910 -0.000000942 23 6 -0.000002430 -0.000003463 -0.000001655 24 6 -0.000002902 -0.000003552 -0.000001686 25 6 -0.000002439 -0.000002056 -0.000001125 26 6 0.000000303 0.000000916 0.000000323 27 6 -0.000000745 -0.000000377 -0.000000274 28 6 -0.000000780 -0.000000186 -0.000000135 29 6 0.000000327 0.000001236 0.000000447 30 6 0.000001356 0.000002499 0.000001097 31 6 0.000001306 0.000002271 0.000001028 32 1 0.000005152 -0.000005162 -0.000000844 33 1 0.000005408 0.000000787 0.000001257 34 1 -0.000001006 -0.000000945 -0.000000469 35 1 -0.000000005 0.000003791 0.000001299 36 1 -0.000000131 0.000003499 0.000001174 37 1 -0.000000191 0.000000794 0.000000248 38 1 -0.000001016 -0.000001862 -0.000000811 39 1 -0.000003667 -0.000004778 -0.000002283 40 1 -0.000002840 -0.000002075 -0.000001251 41 1 -0.000001592 -0.000001495 -0.000000815 42 1 0.000000266 0.000001340 0.000000501 43 1 0.000002189 0.000003637 0.000001625 44 1 0.000003148 0.000001847 0.000001182 45 1 0.000002408 0.000000005 0.000000439 46 1 -0.000003810 0.000001502 -0.000000166 47 1 -0.000003769 0.000004051 0.000000711 48 1 -0.000003104 0.000002955 0.000000455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006266 RMS 0.000002235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000024 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 76 DE= -1.05D-11 DEPred=-5.11D-12 R= 2.05D+00 Trust test= 2.05D+00 RLast= 5.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00216 0.00238 0.00285 0.00343 0.00614 Eigenvalues --- 0.00860 0.01140 0.01378 0.01690 0.01792 Eigenvalues --- 0.01841 0.01889 0.01926 0.02109 0.02123 Eigenvalues --- 0.02183 0.02193 0.02227 0.02237 0.02242 Eigenvalues --- 0.02249 0.02257 0.02269 0.02280 0.02285 Eigenvalues --- 0.02298 0.02312 0.02319 0.02325 0.02540 Eigenvalues --- 0.02652 0.02737 0.02935 0.03873 0.04599 Eigenvalues --- 0.04982 0.05130 0.05375 0.05451 0.05624 Eigenvalues --- 0.05705 0.05887 0.06124 0.06513 0.06892 Eigenvalues --- 0.07492 0.08141 0.08345 0.09628 0.12812 Eigenvalues --- 0.15456 0.15635 0.15843 0.15903 0.15982 Eigenvalues --- 0.15999 0.16001 0.16003 0.16004 0.16009 Eigenvalues --- 0.16049 0.16080 0.16243 0.16886 0.17381 Eigenvalues --- 0.19051 0.19333 0.20682 0.22054 0.22182 Eigenvalues --- 0.22852 0.22916 0.23173 0.23895 0.23936 Eigenvalues --- 0.24422 0.24612 0.24707 0.24986 0.25004 Eigenvalues --- 0.25311 0.25574 0.25813 0.26160 0.27055 Eigenvalues --- 0.29521 0.29878 0.30884 0.31628 0.32411 Eigenvalues --- 0.33427 0.34276 0.34744 0.34953 0.35034 Eigenvalues --- 0.35098 0.35191 0.35323 0.35840 0.35946 Eigenvalues --- 0.35955 0.35990 0.36024 0.36096 0.36165 Eigenvalues --- 0.36395 0.36482 0.36586 0.36837 0.38097 Eigenvalues --- 0.39348 0.40706 0.41569 0.42479 0.42927 Eigenvalues --- 0.43284 0.43935 0.46109 0.46243 0.46740 Eigenvalues --- 0.47203 0.47530 0.47606 0.48139 0.48367 Eigenvalues --- 0.48837 0.49353 0.50241 0.52157 0.52847 Eigenvalues --- 0.53308 0.53764 0.54762 0.55895 0.60235 Eigenvalues --- 0.63733 0.67294 1.28760 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-9.85726180D-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= 2.15617042D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002215 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 -0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 -0.00000 0.00000 0.00000 0.00000 2.65388 R6 1.83695 0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 -0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 -0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 -0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 -0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 -0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 -0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 -0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 -0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 -0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 -0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 -0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85596 0.00000 0.00000 -0.00000 -0.00000 1.85595 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12652 0.00000 0.00000 0.00000 0.00000 2.12652 A5 2.23828 -0.00000 0.00000 -0.00000 -0.00000 2.23828 A6 1.78433 -0.00000 0.00000 -0.00000 -0.00000 1.78433 A7 1.78512 0.00000 0.00000 0.00000 0.00000 1.78512 A8 1.95843 0.00000 0.00000 0.00000 0.00000 1.95843 A9 2.01205 0.00000 0.00000 -0.00000 -0.00000 2.01205 A10 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A11 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A12 1.92748 -0.00000 0.00000 -0.00000 -0.00000 1.92748 A13 2.13866 -0.00000 0.00000 0.00000 0.00000 2.13866 A14 2.21698 0.00000 0.00000 -0.00000 -0.00000 2.21698 A15 1.97194 -0.00000 0.00000 0.00000 0.00000 1.97194 A16 1.87898 0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.88470 -0.00000 0.00000 0.00000 0.00000 1.88470 A18 1.93174 0.00000 0.00000 -0.00000 -0.00000 1.93174 A19 1.89592 -0.00000 0.00000 0.00000 0.00000 1.89592 A20 1.89888 0.00000 0.00000 0.00000 0.00000 1.89888 A21 1.91452 -0.00000 0.00000 -0.00000 -0.00000 1.91452 A22 1.92787 -0.00000 0.00000 -0.00000 -0.00000 1.92787 A23 1.86674 0.00000 0.00000 0.00000 0.00000 1.86674 A24 1.90099 0.00000 0.00000 0.00000 0.00000 1.90099 A25 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A26 1.91438 0.00000 0.00000 0.00000 0.00000 1.91438 A27 1.94144 -0.00000 0.00000 -0.00000 -0.00000 1.94144 A28 1.91691 0.00000 0.00000 0.00000 0.00000 1.91691 A29 1.87947 0.00000 0.00000 0.00000 0.00000 1.87947 A30 1.91619 0.00000 0.00000 -0.00000 -0.00000 1.91619 A31 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A32 1.89700 -0.00000 0.00000 -0.00000 -0.00000 1.89700 A33 1.91786 -0.00000 0.00000 -0.00000 -0.00000 1.91786 A34 1.92685 0.00000 0.00000 0.00000 0.00000 1.92685 A35 1.92851 0.00000 0.00000 -0.00000 -0.00000 1.92851 A36 1.89886 -0.00000 0.00000 0.00000 0.00000 1.89886 A37 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A38 1.89439 -0.00000 0.00000 -0.00000 -0.00000 1.89439 A39 1.98566 -0.00000 0.00000 -0.00000 -0.00000 1.98566 A40 2.14989 0.00000 0.00000 -0.00000 -0.00000 2.14989 A41 2.14761 0.00000 0.00000 0.00000 0.00000 2.14761 A42 1.92937 -0.00000 0.00000 0.00000 0.00000 1.92937 A43 2.10589 0.00000 0.00000 -0.00000 -0.00000 2.10588 A44 2.24779 0.00000 0.00000 0.00000 0.00000 2.24780 A45 1.98937 -0.00000 0.00000 -0.00000 -0.00000 1.98937 A46 2.08545 -0.00000 0.00000 0.00000 0.00000 2.08545 A47 2.20833 0.00000 0.00000 0.00000 0.00000 2.20833 A48 2.11579 0.00000 0.00000 0.00000 0.00000 2.11579 A49 2.09186 0.00000 0.00000 0.00000 0.00000 2.09186 A50 2.07553 -0.00000 0.00000 -0.00000 -0.00000 2.07553 A51 2.10838 -0.00000 0.00000 0.00000 0.00000 2.10838 A52 2.09833 0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07639 -0.00000 0.00000 -0.00000 -0.00000 2.07639 A54 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A55 2.10031 -0.00000 0.00000 -0.00000 -0.00000 2.10031 A56 2.09266 -0.00000 0.00000 -0.00000 -0.00000 2.09266 A57 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A59 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09396 A60 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A61 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A62 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A63 2.10810 -0.00000 0.00000 0.00000 0.00000 2.10810 A64 2.08179 0.00000 0.00000 0.00000 0.00000 2.08179 A65 2.09327 0.00000 0.00000 -0.00000 -0.00000 2.09327 A66 2.10319 -0.00000 0.00000 0.00000 0.00000 2.10319 A67 2.13501 0.00000 0.00000 -0.00000 -0.00000 2.13501 A68 2.04497 -0.00000 0.00000 -0.00000 -0.00000 2.04497 A69 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A70 2.09013 0.00000 0.00000 0.00000 0.00000 2.09013 A71 2.10361 -0.00000 0.00000 -0.00000 -0.00000 2.10361 A72 2.06888 0.00000 0.00000 0.00000 0.00000 2.06888 A73 2.07449 -0.00000 0.00000 -0.00000 -0.00000 2.07449 A74 2.13982 0.00000 0.00000 0.00000 0.00000 2.13982 A75 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 A76 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A77 2.12099 0.00000 0.00000 -0.00000 -0.00000 2.12099 A78 2.07770 0.00000 0.00000 0.00000 0.00000 2.07770 A79 2.12204 -0.00000 0.00000 -0.00000 -0.00000 2.12204 A80 2.08344 -0.00000 0.00000 0.00000 0.00000 2.08344 A81 2.07417 0.00000 0.00000 -0.00000 -0.00000 2.07417 A82 2.05734 -0.00000 0.00000 0.00000 0.00000 2.05734 A83 2.15148 -0.00000 0.00000 -0.00000 -0.00000 2.15148 A84 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 A85 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 D1 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D2 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13328 D3 0.00539 0.00000 0.00000 -0.00000 -0.00000 0.00539 D4 -3.11981 -0.00000 0.00000 -0.00000 -0.00000 -3.11981 D5 1.23306 0.00000 0.00000 -0.00000 -0.00000 1.23305 D6 -0.86259 0.00000 0.00000 -0.00000 -0.00000 -0.86260 D7 -2.94505 -0.00000 0.00000 -0.00000 -0.00000 -2.94505 D8 0.00640 -0.00000 0.00000 -0.00000 -0.00000 0.00640 D9 3.07635 -0.00000 0.00000 0.00000 0.00000 3.07635 D10 -0.00823 -0.00000 0.00000 -0.00000 -0.00000 -0.00823 D11 -3.13780 0.00000 0.00000 0.00000 0.00000 -3.13780 D12 -3.07232 -0.00000 0.00000 -0.00000 -0.00000 -3.07232 D13 0.08130 0.00000 0.00000 0.00000 0.00000 0.08130 D14 -1.35648 0.00000 0.00000 0.00001 0.00001 -1.35647 D15 2.78833 0.00000 0.00000 0.00001 0.00001 2.78834 D16 0.74080 0.00000 0.00000 0.00001 0.00001 0.74081 D17 1.69923 0.00000 0.00000 0.00001 0.00001 1.69924 D18 -0.43914 0.00000 0.00000 0.00001 0.00001 -0.43913 D19 -2.48667 0.00000 0.00000 0.00001 0.00001 -2.48666 D20 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D21 3.13065 -0.00000 0.00000 0.00000 0.00000 3.13065 D22 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D23 -3.13520 -0.00000 0.00000 -0.00000 -0.00000 -3.13520 D24 0.00600 0.00000 0.00000 0.00000 0.00000 0.00601 D25 3.13490 -0.00000 0.00000 -0.00000 -0.00000 3.13490 D26 -0.00604 0.00000 0.00000 0.00000 0.00000 -0.00604 D27 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D28 0.01043 0.00000 0.00000 -0.00000 -0.00000 0.01043 D29 -3.13912 0.00000 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-0.00000 -0.00300 D121 3.12212 -0.00000 0.00000 -0.00000 -0.00000 3.12212 D122 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D123 -0.01631 -0.00000 0.00000 -0.00000 -0.00000 -0.01631 D124 -3.13658 0.00000 0.00000 0.00000 0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-5.350207D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901842 8.101470 6.704201 2 9 0 -1.704621 11.027368 3.033246 3 9 0 2.317916 9.179434 -0.077776 4 8 0 1.178726 8.316903 4.486448 5 7 0 1.080402 11.284856 4.982748 6 7 0 2.362992 11.070276 5.339860 7 7 0 2.165381 13.019805 4.214702 8 7 0 -0.479054 7.325829 6.511563 9 7 0 3.573592 4.012777 12.031498 10 6 0 2.969508 12.137803 4.858353 11 6 0 0.983835 12.443670 4.310760 12 6 0 0.046629 10.313047 5.239232 13 6 0 0.063799 9.133621 4.237088 14 6 0 -1.256566 8.316974 4.394170 15 6 0 -1.258393 7.086945 3.485869 16 6 0 -1.425894 7.893481 5.822668 17 6 0 -2.170085 7.374653 8.070928 18 6 0 -0.876434 7.028211 7.795200 19 6 0 2.818878 4.523992 11.315292 20 6 0 0.069648 6.386335 8.713030 21 6 0 -0.206005 6.278562 10.080084 22 6 0 0.689028 5.667122 10.935958 23 6 0 1.889061 5.153219 10.434088 24 6 0 2.177872 5.258803 9.070999 25 6 0 1.273041 5.869963 8.223224 26 6 0 0.190196 9.631057 2.809688 27 6 0 1.219911 9.176778 1.992221 28 6 0 1.314255 9.633876 0.690918 29 6 0 0.417202 10.536734 0.151823 30 6 0 -0.612058 11.000287 0.959350 31 6 0 -0.703512 10.541401 2.257952 32 1 0 4.029060 12.287934 4.982864 33 1 0 0.047261 12.817220 3.931564 34 1 0 1.001544 7.861358 5.326691 35 1 0 -2.084780 8.971398 4.123439 36 1 0 -2.727158 7.231285 8.980371 37 1 0 -1.121356 6.686732 10.484309 38 1 0 0.469732 5.590284 11.990841 39 1 0 3.104895 4.861005 8.684494 40 1 0 1.490039 5.946640 7.168363 41 1 0 1.939318 8.473073 2.378991 42 1 0 0.526705 10.869001 -0.869544 43 1 0 -1.338838 11.711826 0.596620 44 1 0 -0.907930 10.830796 5.206126 45 1 0 0.197127 9.919346 6.241629 46 1 0 -0.406016 6.452281 3.720474 47 1 0 -2.172332 6.512838 3.626477 48 1 0 -1.194034 7.384741 2.440862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844598 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649288 4.215698 4.782661 0.000000 5 N 5.381043 3.409283 5.618998 3.010769 0.000000 6 N 6.196267 4.676300 5.738300 3.116386 1.348558 7 N 7.487615 4.510272 5.761691 4.812964 2.185662 8 N 2.551202 5.225141 7.394476 2.798491 4.521402 9 N 9.328920 12.571100 13.225188 9.010476 10.429957 10 C 7.360156 5.139218 5.791535 4.236094 2.076466 11 C 6.299346 3.296324 5.629765 4.135100 1.343035 12 C 3.966194 2.905770 5.891892 2.415143 1.441834 13 C 3.993371 2.857066 4.868387 1.404375 2.493453 14 C 2.844226 3.065795 5.789564 2.437040 3.823110 15 C 3.753378 3.991356 5.465168 2.907491 5.033197 16 C 1.731700 4.204737 7.105281 2.957839 4.299816 17 C 1.712212 6.239969 9.476326 4.995084 5.949136 18 C 2.538591 6.273385 8.764438 4.102712 5.464259 19 C 8.172340 11.460725 12.317714 7.981816 9.425110 20 C 3.975781 7.546334 9.493913 4.777148 6.239562 21 C 4.689042 8.628727 10.861278 6.112371 7.259523 22 C 6.060376 9.844524 11.674414 6.989802 8.194683 23 C 6.749592 10.109038 11.264706 6.774061 8.244272 24 C 6.283787 9.208939 9.954448 5.600748 7.364208 25 C 4.971589 7.899440 8.997275 4.467651 6.313387 26 C 5.202650 2.364317 3.615052 2.348556 2.872230 27 C 6.352000 3.614043 2.343183 2.638607 3.661517 28 C 7.502221 4.067178 1.343407 4.019805 4.604370 29 C 7.738232 3.611850 2.346847 4.929152 4.933291 30 C 6.830049 2.344243 3.602206 4.779945 4.374144 31 C 5.527663 1.356269 4.054578 3.668434 3.340597 32 H 8.278097 6.185882 6.180685 4.913239 3.114602 33 H 6.214743 2.660758 5.870618 4.673431 2.126148 34 H 4.146277 4.754666 5.716504 0.972072 3.441636 35 H 2.843361 2.357977 6.089106 3.348225 4.013587 36 H 2.443089 7.129104 10.549790 6.052259 6.849084 37 H 4.411443 8.642896 11.384190 6.627380 7.500511 38 H 6.754415 10.701785 12.725930 8.015799 9.050659 39 H 7.106551 9.648424 9.800283 5.768618 7.685529 40 H 4.913996 7.288268 7.977647 3.592733 5.782843 41 H 6.502489 4.497863 2.584180 2.245944 3.927265 42 H 8.762179 4.498407 2.586498 5.968667 5.893117 43 H 7.264999 2.557231 4.498852 5.744075 5.027240 44 H 3.697180 2.322663 6.407238 3.345403 2.051715 45 H 3.622466 3.890769 6.706720 2.571385 2.056593 46 H 4.225116 4.805214 5.411457 2.564165 5.211196 47 H 3.539537 4.577298 6.402699 3.901768 5.932277 48 H 4.648265 3.725635 4.679557 3.268538 5.181230 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844688 6.685056 0.000000 9 N 9.800606 12.008826 7.607229 0.000000 10 C 1.318834 1.356036 6.146607 10.855182 0.000000 11 C 2.201665 1.318032 5.759850 11.721629 2.082381 12 C 2.439070 3.586825 3.289170 9.913009 3.466703 13 C 3.202035 4.418096 2.955678 9.964663 4.225426 14 C 4.645019 5.818810 2.463787 10.009262 5.716109 15 C 5.693737 6.888559 3.133569 10.287194 6.728300 16 C 4.967976 6.462353 1.301272 8.865906 6.185768 17 C 6.454855 8.095337 2.300780 7.744557 7.708674 18 C 5.732440 7.613921 1.376304 6.844106 7.037348 19 C 8.875103 11.091630 6.465482 1.159261 9.984231 20 C 6.211039 8.284321 2.455643 5.378069 7.506471 21 C 7.213182 9.245028 3.729031 4.819456 8.466467 22 C 7.956918 10.070593 4.867340 3.501110 9.165565 23 C 7.822234 10.031964 5.070938 2.586498 9.002256 24 C 6.908610 9.155158 4.228778 3.502167 8.105166 25 C 6.045249 8.245286 2.849414 4.821269 7.313424 26 C 3.632377 4.166417 4.412011 11.316104 4.266776 27 C 4.012313 4.538963 5.170778 11.532294 4.476993 28 C 4.977525 4.960442 6.513290 12.857298 5.135856 29 C 5.566551 5.072353 7.180493 13.915872 5.588301 30 C 5.295724 4.731801 6.659309 13.745451 5.415143 31 C 4.379648 4.266369 5.336993 12.507548 4.775108 32 H 2.094259 2.144530 6.876227 10.879748 1.077355 33 H 3.224549 2.146541 6.090056 12.472456 3.140075 34 H 3.485810 5.403759 1.970503 8.147481 4.730772 35 H 5.066325 5.870417 3.315025 10.915241 6.009330 36 H 7.341717 8.952960 3.340348 7.705039 8.574203 37 H 7.604045 9.498338 4.074765 5.620174 8.837461 38 H 8.823281 10.887669 5.825358 3.481972 9.999563 39 H 7.091689 9.350280 4.862271 3.484480 8.222498 40 H 5.509729 7.694794 2.492163 5.633037 6.771667 41 H 3.961276 4.908535 4.923701 10.758066 4.542991 42 H 6.478361 5.758539 8.249021 14.924082 6.354993 43 H 6.050906 5.203929 7.413687 14.634335 6.075003 44 H 3.282402 3.901272 3.764690 10.637439 4.106548 45 H 2.613197 4.194675 2.693774 8.933681 3.810656 46 H 5.622784 7.070270 2.925508 9.532135 6.709254 47 H 6.653953 7.842345 3.442654 10.483813 7.719862 48 H 5.885558 6.796038 4.133433 11.228567 6.765423 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436324 1.547783 0.000000 14 C 4.696379 2.529180 1.560433 0.000000 15 C 5.865367 3.896806 2.549785 1.529047 0.000000 16 C 5.366273 2.891889 2.504235 1.499542 2.477738 17 C 7.055566 4.643972 4.773105 3.903977 4.683665 18 C 6.702919 4.263234 4.239923 3.656832 4.326624 19 C 10.730897 8.838384 8.884824 8.882448 9.191993 20 C 7.543674 5.242792 5.251825 4.913122 5.438544 21 C 8.526979 6.306722 6.508821 6.130940 6.726416 22 C 9.481654 7.379023 7.568513 7.321342 7.830209 23 C 9.563747 7.550160 7.588016 7.508990 7.869150 24 C 8.701029 6.691040 6.546007 6.559002 6.807621 25 C 7.655366 5.490836 5.291786 5.200810 5.507425 26 C 3.285403 2.527529 1.516868 2.516052 3.004686 27 C 4.012971 3.634663 2.525448 3.555497 3.569367 28 C 4.594277 4.770252 3.793312 4.696533 4.573524 29 C 4.610232 5.105790 4.333937 5.072114 5.081784 30 C 3.982735 4.384467 3.832074 4.406081 4.702690 31 C 3.267995 3.082675 2.547075 3.133268 3.707956 32 H 3.122399 4.452602 5.121442 6.637238 7.566270 33 H 1.077265 2.825045 3.696285 4.708098 5.894016 34 H 4.693614 2.632545 1.919702 2.485205 3.015901 35 H 4.637689 2.754618 2.157689 1.089726 2.154199 36 H 7.921218 5.584557 5.822976 4.937064 5.689258 37 H 8.699820 6.482683 6.813195 6.306010 7.011213 38 H 10.306155 8.250317 8.534676 8.253748 8.806870 39 H 9.006956 7.137758 6.876259 7.026589 7.142745 40 H 7.115725 4.987032 4.558879 4.567108 4.734442 41 H 4.517778 3.892140 2.721474 3.781400 3.656759 42 H 5.433608 6.152779 5.413272 6.115519 6.038224 43 H 4.441311 5.042811 4.676275 5.094426 5.453784 44 H 2.642313 1.086435 2.182589 2.664605 4.135036 45 H 3.274046 1.087406 2.157157 2.844983 4.211324 46 H 6.178744 4.173371 2.770776 2.157402 1.088295 47 H 6.753103 4.686827 3.498804 2.163998 1.088418 48 H 5.816562 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598630 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713988 3.015914 2.496426 3.708662 1.398727 22 C 5.964503 4.393016 3.763987 2.446815 2.417087 23 C 6.305803 5.195765 4.257615 1.427237 2.791573 24 C 5.520897 4.937782 3.753298 2.446975 2.417452 25 C 4.140234 3.760638 2.478907 3.709735 1.398107 26 C 3.835227 6.192166 5.724319 10.263399 6.737373 27 C 4.829023 7.189604 6.533419 10.541573 7.367425 28 C 6.072252 8.468132 7.877781 11.884953 8.743560 29 C 6.522444 8.910950 8.509080 12.905198 9.520550 30 C 5.828073 8.133093 7.910507 12.686972 9.048361 31 C 4.498947 6.780104 6.559994 11.430304 7.715594 32 H 7.054999 8.491517 7.722550 10.091728 8.026204 33 H 5.476283 7.188358 7.020935 11.444602 8.013688 34 H 2.477797 4.222197 3.211615 7.092534 3.809385 35 H 2.117408 4.259054 4.326420 9.774867 5.691086 36 H 3.478919 1.076091 2.207046 6.598470 2.933861 37 H 4.824923 2.719831 2.721746 4.570932 2.155494 38 H 6.851603 5.051567 4.634997 2.666802 3.396735 39 H 6.157435 5.875399 4.619373 2.667673 3.397083 40 H 3.755496 4.031173 2.676362 4.581131 2.144025 41 H 4.849689 7.105762 6.273069 9.809502 6.926051 42 H 7.579714 9.970716 9.581140 13.927793 10.589094 43 H 6.472938 8.681435 8.600560 13.558816 9.809220 44 H 3.045690 4.663158 4.600429 9.538698 5.745195 45 H 2.629421 3.927530 3.453227 7.856556 4.313495 46 H 2.745256 4.784262 4.142027 8.473459 5.015599 47 H 2.699371 4.527237 4.395818 9.380062 5.560172 48 H 3.427709 5.714054 5.375586 10.151003 6.475632 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397344 0.000000 25 C 2.408830 2.782291 2.404397 1.382375 0.000000 26 C 8.015912 9.055268 9.003813 7.891227 6.680175 27 C 8.708985 9.622368 9.375602 8.147227 7.054306 28 C 10.085919 11.003949 10.739463 9.492779 8.420473 29 C 10.820850 11.835733 11.699299 10.512289 9.362623 30 C 10.278490 11.387194 11.411156 10.322170 9.090527 31 C 8.922167 10.050152 10.129321 9.089875 7.830297 32 H 8.945948 9.509484 9.230363 8.339570 7.699735 33 H 8.979003 10.029821 10.218218 9.385252 8.257436 34 H 5.153461 6.031270 5.848693 4.709233 3.525516 35 H 6.801675 8.063664 8.378198 7.512118 6.140203 36 H 2.910887 4.235712 5.266986 5.287553 4.292792 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398984 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290062 9.091659 8.712551 7.427746 6.432352 42 H 11.895518 12.901774 12.739634 11.533216 10.403164 43 H 10.988165 12.147124 12.256037 11.217124 9.955619 44 H 6.706042 7.876851 8.209118 7.450269 6.202368 45 H 5.305804 6.352960 6.569271 5.800805 4.634847 46 H 6.365126 7.340219 7.213014 6.060445 4.840773 47 H 6.750583 7.895007 8.042826 7.080940 5.780481 48 H 7.781873 8.869205 8.853069 7.736154 6.466585 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385750 1.380329 32 H 5.149618 5.149228 5.730183 6.281018 6.275881 33 H 3.380927 4.288237 4.716008 4.429889 3.545420 34 H 3.182047 3.591198 4.972927 5.854772 5.615181 35 H 2.708617 3.937671 4.875912 4.948123 4.036924 36 H 7.235135 8.258241 9.529978 9.937618 9.111301 37 H 8.324002 9.154093 10.513247 11.133281 10.468571 38 H 10.034916 10.648855 12.031297 12.830918 12.334188 39 H 8.109390 8.183250 9.480715 10.594530 10.544401 40 H 5.853423 6.107307 7.455461 8.452915 8.277077 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400768 3.862819 3.371301 2.159251 1.079847 44 H 2.896233 4.194361 5.172797 5.233396 4.260443 45 H 3.444035 4.433392 5.669203 6.124977 5.452127 46 H 3.360003 3.612947 4.718060 5.485956 5.324530 47 H 3.996495 4.612449 5.524009 5.913598 5.448414 48 H 2.664219 3.039706 3.796370 4.215548 3.950411 31 32 33 34 35 31 C 0.000000 32 H 5.733478 0.000000 33 H 2.923010 4.152120 0.000000 34 H 4.416674 5.373886 5.236183 0.000000 35 H 2.802294 7.008357 4.401450 3.493623 0.000000 36 H 7.761632 9.337893 8.024371 5.258288 5.199080 37 H 9.094285 9.389683 9.049145 5.699778 6.827046 38 H 10.982677 10.326619 10.833237 7.060559 8.936077 39 H 9.384632 8.349576 9.759141 4.970014 8.039358 40 H 7.073587 7.171823 7.730676 2.701208 5.585701 41 H 3.358152 5.069551 4.986178 3.153181 4.414158 42 H 3.376682 6.966387 5.203466 6.903964 5.945639 43 H 2.129215 6.955959 3.776906 6.532769 4.528226 44 H 2.969389 5.152375 2.546131 3.532448 2.452458 45 H 4.131318 4.677436 3.708981 2.391550 3.254602 46 H 4.352974 7.437633 6.384550 2.558644 3.053945 47 H 4.501068 8.581887 6.690658 3.844831 2.509811 48 H 3.199777 7.601565 5.768434 3.657286 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266489 0.000000 38 H 4.687849 2.450183 0.000000 39 H 6.302271 4.943056 4.290438 0.000000 40 H 4.766387 4.285163 4.942096 2.466783 0.000000 41 H 8.179013 8.846180 10.141884 7.359686 5.433488 42 H 10.992789 12.211366 13.901712 11.576818 9.474471 43 H 9.606766 11.093479 13.060340 11.493225 9.188456 44 H 5.523675 6.714017 8.682929 7.990007 5.784082 45 H 4.824710 5.494408 7.201980 6.325307 4.279351 46 H 5.801816 6.805597 8.361157 6.284915 3.967195 47 H 5.430302 6.940076 8.820102 7.494079 5.126256 48 H 6.718571 8.074004 9.858514 7.989555 5.623313 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653855 6.242868 4.712690 0.000000 45 H 4.477377 7.181869 6.118685 1.767529 0.000000 46 H 3.373984 6.437829 6.188008 4.650857 4.329036 47 H 4.722754 6.817269 6.074885 4.768518 4.904861 48 H 3.317558 5.104880 4.705939 4.427622 4.775498 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390043 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4044950733 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3646499238 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000006 -0.000008 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2941 2489. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2088 326. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000129 0.000004369 0.000001475 2 9 0.000002405 0.000003494 0.000001619 3 9 -0.000001724 -0.000001442 -0.000000818 4 8 -0.000000761 -0.000000989 -0.000000482 5 7 0.000003722 -0.000000972 0.000000348 6 7 0.000003399 -0.000002821 -0.000000379 7 7 0.000005935 -0.000002191 0.000000146 8 7 -0.000001227 0.000000817 0.000000269 9 7 -0.000003238 -0.000006328 -0.000002722 10 6 0.000004932 -0.000003640 -0.000000299 11 6 0.000004971 -0.000000834 0.000000788 12 6 0.000002513 0.000000551 0.000000602 13 6 0.000000310 0.000000808 0.000000310 14 6 -0.000000818 0.000002556 0.000000640 15 6 -0.000003026 0.000002753 0.000000398 16 6 -0.000000663 0.000002401 0.000000746 17 6 -0.000000222 0.000002889 0.000000923 18 6 -0.000000936 0.000001142 0.000000115 19 6 -0.000002698 -0.000005158 -0.000002058 20 6 -0.000001493 -0.000000427 -0.000000435 21 6 -0.000000960 -0.000000359 -0.000000464 22 6 -0.000001582 -0.000001801 -0.000000809 23 6 -0.000002469 -0.000003457 -0.000001645 24 6 -0.000002909 -0.000003545 -0.000001990 25 6 -0.000002575 -0.000001997 -0.000001122 26 6 0.000000227 0.000000886 0.000000360 27 6 -0.000000809 -0.000000377 -0.000000189 28 6 -0.000000736 -0.000000169 -0.000000232 29 6 0.000000249 0.000001254 0.000000471 30 6 0.000001331 0.000002481 0.000001157 31 6 0.000001407 0.000002267 0.000001018 32 1 0.000005168 -0.000005149 -0.000000840 33 1 0.000005412 0.000000821 0.000001209 34 1 -0.000001019 -0.000000899 -0.000000535 35 1 -0.000000024 0.000003807 0.000001298 36 1 -0.000000129 0.000003482 0.000001146 37 1 -0.000000146 0.000000821 0.000000254 38 1 -0.000000985 -0.000001854 -0.000000778 39 1 -0.000003640 -0.000004833 -0.000002273 40 1 -0.000002862 -0.000002126 -0.000001166 41 1 -0.000001545 -0.000001529 -0.000000783 42 1 0.000000276 0.000001334 0.000000502 43 1 0.000002191 0.000003629 0.000001624 44 1 0.000003218 0.000001834 0.000001206 45 1 0.000002352 -0.000000008 0.000000386 46 1 -0.000003816 0.000001502 -0.000000166 47 1 -0.000003778 0.000004052 0.000000708 48 1 -0.000003098 0.000002953 0.000000466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006328 RMS 0.000002237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000054 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 77 DE= 1.82D-12 DEPred=-5.35D-12 R=-3.40D-01 Trust test=-3.40D-01 RLast= 6.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00204 0.00273 0.00299 0.00345 0.00612 Eigenvalues --- 0.00857 0.01142 0.01376 0.01690 0.01791 Eigenvalues --- 0.01839 0.01884 0.01925 0.02110 0.02123 Eigenvalues --- 0.02183 0.02193 0.02227 0.02235 0.02242 Eigenvalues --- 0.02249 0.02257 0.02269 0.02280 0.02285 Eigenvalues --- 0.02299 0.02311 0.02320 0.02326 0.02536 Eigenvalues --- 0.02642 0.02741 0.02939 0.03870 0.04594 Eigenvalues --- 0.04980 0.05098 0.05375 0.05444 0.05623 Eigenvalues --- 0.05704 0.05902 0.06111 0.06510 0.06843 Eigenvalues --- 0.07492 0.08080 0.08300 0.09627 0.12807 Eigenvalues --- 0.15429 0.15612 0.15839 0.15904 0.15981 Eigenvalues --- 0.15999 0.16001 0.16003 0.16004 0.16009 Eigenvalues --- 0.16048 0.16074 0.16240 0.16879 0.17381 Eigenvalues --- 0.19047 0.19330 0.20736 0.22053 0.22153 Eigenvalues --- 0.22825 0.22918 0.23169 0.23894 0.23940 Eigenvalues --- 0.24427 0.24611 0.24715 0.24986 0.25003 Eigenvalues --- 0.25311 0.25569 0.25802 0.26133 0.27058 Eigenvalues --- 0.29505 0.29890 0.30879 0.31578 0.32344 Eigenvalues --- 0.33438 0.34298 0.34724 0.34952 0.35035 Eigenvalues --- 0.35100 0.35186 0.35321 0.35840 0.35946 Eigenvalues --- 0.35956 0.35989 0.36024 0.36092 0.36167 Eigenvalues --- 0.36396 0.36482 0.36578 0.36847 0.38094 Eigenvalues --- 0.39353 0.40712 0.41588 0.42509 0.42910 Eigenvalues --- 0.43237 0.43883 0.46101 0.46257 0.46733 Eigenvalues --- 0.47191 0.47515 0.47603 0.48136 0.48354 Eigenvalues --- 0.48834 0.49363 0.50232 0.52169 0.52858 Eigenvalues --- 0.53308 0.53760 0.54771 0.55856 0.60233 Eigenvalues --- 0.63669 0.67306 1.28733 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-5.37190406D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04003187D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004654 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 -0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 -0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 -0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 -0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 -0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 -0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05306 R20 2.05490 -0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 -0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 -0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 -0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 -0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 -0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 -0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 -0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 -0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 -0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85595 -0.00000 0.00000 0.00000 0.00000 1.85596 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12652 -0.00000 0.00000 0.00000 0.00000 2.12652 A5 2.23828 0.00000 0.00000 -0.00000 -0.00000 2.23828 A6 1.78433 0.00000 0.00000 0.00000 0.00000 1.78433 A7 1.78512 -0.00000 0.00000 -0.00000 -0.00000 1.78512 A8 1.95843 -0.00000 0.00000 -0.00000 -0.00000 1.95843 A9 2.01205 -0.00000 0.00000 -0.00000 -0.00000 2.01205 A10 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A11 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A12 1.92748 0.00000 0.00000 0.00000 0.00000 1.92748 A13 2.13866 0.00000 0.00000 -0.00000 -0.00000 2.13866 A14 2.21698 -0.00000 0.00000 0.00000 0.00000 2.21698 A15 1.97194 0.00000 0.00000 0.00000 0.00000 1.97194 A16 1.87898 -0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.88470 -0.00000 0.00000 -0.00000 -0.00000 1.88470 A18 1.93174 -0.00000 0.00000 -0.00000 -0.00000 1.93174 A19 1.89592 -0.00000 0.00000 0.00000 0.00000 1.89592 A20 1.89888 0.00000 0.00000 -0.00000 -0.00000 1.89888 A21 1.91452 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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 0.000047 0.000004 NO Predicted change in Energy=-2.716348D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901829 8.101492 6.704208 2 9 0 -1.704638 11.027347 3.033230 3 9 0 2.317943 9.179453 -0.077759 4 8 0 1.178732 8.316922 4.486459 5 7 0 1.080379 11.284871 4.982754 6 7 0 2.362964 11.070307 5.339891 7 7 0 2.165356 13.019822 4.214710 8 7 0 -0.479051 7.325820 6.511558 9 7 0 3.573580 4.012732 12.031480 10 6 0 2.969479 12.137834 4.858385 11 6 0 0.983813 12.443677 4.310752 12 6 0 0.046609 10.313056 5.239229 13 6 0 0.063798 9.133626 4.237090 14 6 0 -1.256560 8.316967 4.394166 15 6 0 -1.258370 7.086934 3.485870 16 6 0 -1.425889 7.893479 5.822666 17 6 0 -2.170070 7.374678 8.070935 18 6 0 -0.876425 7.028218 7.795200 19 6 0 2.818870 4.523957 11.315277 20 6 0 0.069654 6.386335 8.713027 21 6 0 -0.205964 6.278630 10.080093 22 6 0 0.689065 5.667179 10.935965 23 6 0 1.889057 5.153196 10.434078 24 6 0 2.177832 5.258713 9.070976 25 6 0 1.273006 5.869885 8.223204 26 6 0 0.190199 9.631059 2.809689 27 6 0 1.219925 9.176791 1.992230 28 6 0 1.314272 9.633885 0.690926 29 6 0 0.417211 10.536730 0.151822 30 6 0 -0.612061 11.000273 0.959341 31 6 0 -0.703517 10.541390 2.257944 32 1 0 4.029027 12.287976 4.982915 33 1 0 0.047243 12.817213 3.931533 34 1 0 1.001549 7.861372 5.326699 35 1 0 -2.084778 8.971382 4.123428 36 1 0 -2.727139 7.231319 8.980382 37 1 0 -1.121280 6.686865 10.484329 38 1 0 0.469799 5.590395 11.990857 39 1 0 3.104824 4.860853 8.684459 40 1 0 1.489975 5.946510 7.168333 41 1 0 1.939338 8.473095 2.379008 42 1 0 0.526716 10.868995 -0.869545 43 1 0 -1.338847 11.711801 0.596603 44 1 0 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6.239959 9.476323 4.995075 5.949108 18 C 2.538590 6.273383 8.764433 4.102706 5.464251 19 C 8.172338 11.460738 12.317705 7.981817 9.425135 20 C 3.975780 7.546338 9.493906 4.777144 6.239565 21 C 4.689042 8.628710 10.861255 6.112346 7.259477 22 C 6.060377 9.844513 11.674392 6.989781 8.194651 23 C 6.749590 10.109048 11.264698 6.774061 8.244291 24 C 6.283784 9.208968 9.954456 5.600771 7.364275 25 C 4.971585 7.899469 8.997284 4.467677 6.313454 26 C 5.202642 2.364317 3.615052 2.348555 2.872234 27 C 6.351996 3.614043 2.343183 2.638607 3.661517 28 C 7.502219 4.067178 1.343407 4.019805 4.604373 29 C 7.738227 3.611849 2.346847 4.929152 4.933296 30 C 6.830041 2.344242 3.602206 4.779945 4.374151 31 C 5.527652 1.356269 4.054578 3.668433 3.340605 32 H 8.278059 6.185901 6.180707 4.913240 3.114602 33 H 6.214722 2.660762 5.870588 4.673418 2.126148 34 H 4.146269 4.754667 5.716503 0.972072 3.441636 35 H 2.843361 2.357973 6.089108 3.348225 4.013589 36 H 2.443090 7.129093 10.549787 6.052248 6.849052 37 H 4.411444 8.642857 11.384154 6.627337 7.500420 38 H 6.754417 10.701762 12.725898 8.015768 9.050601 39 H 7.106547 9.648470 9.800304 5.768661 7.685637 40 H 4.913990 7.288315 7.977675 3.592794 5.782960 41 H 6.502487 4.497862 2.584180 2.245943 3.927262 42 H 8.762175 4.498407 2.586498 5.968666 5.893123 43 H 7.264989 2.557230 4.498852 5.744074 5.027250 44 H 3.697153 2.322661 6.407233 3.345404 2.051715 45 H 3.622426 3.890768 6.706722 2.571388 2.056593 46 H 4.225132 4.805212 5.411462 2.564167 5.211197 47 H 3.539566 4.577294 6.402703 3.901769 5.932278 48 H 4.648281 3.725631 4.679561 3.268538 5.181232 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844691 6.685062 0.000000 9 N 9.800629 12.008858 7.607228 0.000000 10 C 1.318834 1.356036 6.146610 10.855207 0.000000 11 C 2.201665 1.318032 5.759859 11.721663 2.082381 12 C 2.439070 3.586825 3.289182 9.913036 3.466702 13 C 3.202041 4.418095 2.955681 9.964670 4.225429 14 C 4.645022 5.818811 2.463786 10.009259 5.716111 15 C 5.693743 6.888560 3.133558 10.287172 6.728305 16 C 4.967968 6.462349 1.301273 8.865905 6.185762 17 C 6.454817 8.095309 2.300781 7.744555 7.708638 18 C 5.732422 7.613912 1.376303 6.844105 7.037332 19 C 8.875122 11.091657 6.465481 1.159261 9.984251 20 C 6.211031 8.284321 2.455642 5.378069 7.506464 21 C 7.213118 9.244974 3.729026 4.819456 8.466401 22 C 7.956869 10.070554 4.867336 3.501111 9.165514 23 C 7.822245 10.031983 5.070936 2.586498 9.002268 24 C 6.908682 9.155233 4.228780 3.502166 8.105241 25 C 6.045319 8.245357 2.849418 4.821269 7.313495 26 C 3.632391 4.166418 4.412012 11.316108 4.266787 27 C 4.012328 4.538959 5.170777 11.532291 4.477003 28 C 4.977544 4.960440 6.513288 12.857294 5.135872 29 C 5.566572 5.072358 7.180492 13.915872 5.588322 30 C 5.295743 4.731812 6.659310 13.745457 5.415165 31 C 4.379664 4.266379 5.336994 12.507556 4.775126 32 H 2.094259 2.144530 6.876228 10.879769 1.077355 33 H 3.224549 2.146541 6.090067 12.472494 3.140075 34 H 3.485812 5.403755 1.970503 8.147482 4.730771 35 H 5.066328 5.870421 3.315026 10.915242 6.009334 36 H 7.341671 8.952927 3.340348 7.705035 8.574159 37 H 7.603930 9.498234 4.074756 5.620176 8.837343 38 H 8.823200 10.887597 5.825353 3.481972 9.999476 39 H 7.091813 9.350403 4.862275 3.484479 8.222628 40 H 5.509864 7.694919 2.492170 5.633038 6.771801 41 H 3.961287 4.908524 4.923699 10.758058 4.542996 42 H 6.478382 5.758546 8.249020 14.924081 6.355015 43 H 6.050926 5.203946 7.413688 14.634344 6.075027 44 H 3.282401 3.901273 3.764706 10.637472 4.106548 45 H 2.613194 4.194676 2.693787 8.933714 3.810654 46 H 5.622790 7.070268 2.925494 9.532106 6.709258 47 H 6.653957 7.842346 3.442642 10.483785 7.719866 48 H 5.885568 6.796039 4.133424 11.228544 6.765431 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436319 1.547783 0.000000 14 C 4.696378 2.529180 1.560433 0.000000 15 C 5.865365 3.896806 2.549786 1.529047 0.000000 16 C 5.366270 2.891885 2.504233 1.499542 2.477739 17 C 7.055544 4.643951 4.773095 3.903977 4.683675 18 C 6.702915 4.263231 4.239919 3.656830 4.326621 19 C 10.730926 8.838408 8.884830 8.882445 9.191972 20 C 7.543680 5.242799 5.251825 4.913120 5.438534 21 C 8.526938 6.306691 6.508799 6.130933 6.726418 22 C 9.481627 7.379005 7.568496 7.321336 7.830205 23 C 9.563770 7.550180 7.588021 7.508987 7.869131 24 C 8.701099 6.691097 6.546033 6.559002 6.807590 25 C 7.655433 5.490894 5.291814 5.200811 5.507395 26 C 3.285397 2.527529 1.516868 2.516052 3.004687 27 C 4.012959 3.634662 2.525448 3.555499 3.569370 28 C 4.594266 4.770252 3.793312 4.696534 4.573527 29 C 4.610227 5.105790 4.333937 5.072114 5.081784 30 C 3.982736 4.384468 3.832074 4.406079 4.702689 31 C 3.267997 3.082676 2.547075 3.133267 3.707955 32 H 3.122399 4.452602 5.121447 6.637241 7.566277 33 H 1.077265 2.825044 3.696276 4.708094 5.894009 34 H 4.693611 2.632549 1.919702 2.485205 3.015898 35 H 4.637691 2.754617 2.157690 1.089726 2.154199 36 H 7.921192 5.584532 5.822965 4.937065 5.689270 37 H 8.699733 6.482615 6.813153 6.305998 7.011225 38 H 10.306100 8.250279 8.534649 8.253740 8.806872 39 H 9.007065 7.137843 6.876301 7.026593 7.142704 40 H 7.115838 4.987130 4.558933 4.567113 4.734395 41 H 4.517763 3.892138 2.721473 3.781402 3.656764 42 H 5.433603 6.152779 5.413272 6.115519 6.038224 43 H 4.441317 5.042812 4.676275 5.094424 5.453782 44 H 2.642315 1.086435 2.182588 2.664606 4.135037 45 H 3.274048 1.087406 2.157157 2.844980 4.211322 46 H 6.178740 4.173372 2.770777 2.157402 1.088295 47 H 6.753102 4.686827 3.498805 2.163998 1.088418 48 H 5.816560 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222943 1.367327 0.000000 19 C 7.716245 6.598628 5.684846 0.000000 20 C 3.586408 2.530903 1.466113 4.218809 0.000000 21 C 4.713984 3.015917 2.496425 3.708662 1.398726 22 C 5.964500 4.393018 3.763986 2.446815 2.417086 23 C 6.305802 5.195762 4.257614 1.427237 2.791572 24 C 5.520898 4.937778 3.753297 2.446975 2.417452 25 C 4.140235 3.760633 2.478906 3.709736 1.398107 26 C 3.835225 6.192159 5.724315 10.263403 6.737371 27 C 4.829022 7.189598 6.533415 10.541570 7.367420 28 C 6.072252 8.468127 7.877776 11.884949 8.743555 29 C 6.522443 8.910945 8.509076 12.905198 9.520547 30 C 5.828071 8.133086 7.910504 12.686977 9.048360 31 C 4.498944 6.780096 6.559991 11.430311 7.715594 32 H 7.054991 8.491476 7.722530 10.091744 8.026191 33 H 5.476282 7.188345 7.020937 11.444636 8.013700 34 H 2.477795 4.222188 3.211608 7.092535 3.809381 35 H 2.117408 4.259054 4.326420 9.774868 5.691086 36 H 3.478919 1.076091 2.207045 6.598466 2.933858 37 H 4.824915 2.719838 2.721744 4.570933 2.155493 38 H 6.851599 5.051571 4.634997 2.666802 3.396735 39 H 6.157437 5.875393 4.619372 2.667672 3.397083 40 H 3.755498 4.031164 2.676360 4.581132 2.144024 41 H 4.849689 7.105757 6.273064 9.809495 6.926044 42 H 7.579713 9.970711 9.581136 13.927791 10.589091 43 H 6.472935 8.681428 8.600557 13.558823 9.809221 44 H 3.045692 4.663144 4.600433 9.538729 5.745208 45 H 2.629413 3.927499 3.453221 7.856586 4.313503 46 H 2.745256 4.784271 4.142021 8.473432 5.015585 47 H 2.699373 4.527254 4.395817 9.380036 5.560161 48 H 3.427709 5.714063 5.375582 10.150982 6.475622 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421045 1.397345 0.000000 25 C 2.408830 2.782292 2.404398 1.382375 0.000000 26 C 8.015891 9.055251 9.003815 7.891249 6.680198 27 C 8.708962 9.622348 9.375598 8.147242 7.054323 28 C 10.085897 11.003929 10.739458 9.492792 8.420487 29 C 10.820829 11.835715 11.699297 10.512305 9.362640 30 C 10.278470 11.387179 11.411159 10.322191 9.090548 31 C 8.922147 10.050138 10.129326 9.089899 7.830321 32 H 8.945872 9.509422 9.230371 8.339647 7.699807 33 H 8.978974 10.029805 10.218245 9.385319 8.257500 34 H 5.153437 6.031251 5.848692 4.709255 3.525542 35 H 6.801670 8.063660 8.378198 7.512122 6.140208 36 H 2.910894 4.235715 5.266981 5.287544 4.292782 37 H 1.080678 2.126284 3.378875 3.862813 3.393044 38 H 2.140407 1.080172 2.151511 3.398985 3.862443 39 H 3.862539 3.399314 2.150517 1.080279 2.141602 40 H 3.385980 3.861934 3.384332 2.136881 1.079676 41 H 8.290037 9.091637 8.712544 7.427757 6.432366 42 H 11.895497 12.901756 12.739632 11.533230 10.403179 43 H 10.988146 12.147110 12.256042 11.217146 9.955641 44 H 6.706021 7.876842 8.209144 7.450327 6.202425 45 H 5.305768 6.352940 6.569296 5.800873 4.634916 46 H 6.365125 7.340212 7.212989 6.060405 4.840734 47 H 6.750595 7.895011 8.042804 7.080894 5.780436 48 H 7.781872 8.869199 8.853051 7.736125 6.466558 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385749 1.380328 32 H 5.149633 5.149245 5.730206 6.281046 6.275908 33 H 3.380910 4.288211 4.715981 4.429864 3.545403 34 H 3.182047 3.591197 4.972926 5.854771 5.615181 35 H 2.708617 3.937672 4.875913 4.948123 4.036923 36 H 7.235127 8.258235 9.529974 9.937613 9.111294 37 H 8.323962 9.154054 10.513210 11.133243 10.468533 38 H 10.034889 10.648825 12.031267 12.830890 12.334162 39 H 8.109428 8.183281 9.480742 10.594561 10.544437 40 H 5.853469 6.107346 7.455495 8.452950 8.277116 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896230 4.194358 5.172792 5.233390 4.260438 45 H 3.444036 4.433393 5.669205 6.124978 5.452127 46 H 3.360004 3.612951 4.718063 5.485958 5.324530 47 H 3.996496 4.612453 5.524012 5.913599 5.448413 48 H 2.664220 3.039709 3.796373 4.215548 3.950410 31 32 33 34 35 31 C 0.000000 32 H 5.733499 0.000000 33 H 2.922998 4.152120 0.000000 34 H 4.416674 5.373885 5.236177 0.000000 35 H 2.802292 7.008362 4.401450 3.493623 0.000000 36 H 7.761623 9.337843 8.024356 5.258277 5.199081 37 H 9.094246 9.389551 9.049075 5.699738 6.827034 38 H 10.982651 10.326517 10.833197 7.060531 8.936071 39 H 9.384672 8.349715 9.759240 4.970053 8.039367 40 H 7.073631 7.171962 7.730777 2.701272 5.585710 41 H 3.358151 5.069561 4.986153 3.153179 4.414159 42 H 3.376682 6.966418 5.203441 6.903963 5.945639 43 H 2.129215 6.955989 3.776895 6.532769 4.528224 44 H 2.969385 5.152374 2.546134 3.532453 2.452457 45 H 4.131318 4.677433 3.708984 2.391558 3.254597 46 H 4.352973 7.437638 6.384540 2.558640 3.053945 47 H 4.501066 8.581893 6.690653 3.844829 2.509811 48 H 3.199775 7.601577 5.768424 3.657282 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266510 0.000000 38 H 4.687857 2.450185 0.000000 39 H 6.302259 4.943057 4.290439 0.000000 40 H 4.766372 4.285161 4.942097 2.466785 0.000000 41 H 8.179007 8.846142 10.141852 7.359712 5.433525 42 H 10.992785 12.211329 13.901683 11.576847 9.474503 43 H 9.606759 11.093441 13.060315 11.493264 9.188495 44 H 5.523658 6.713960 8.682902 7.990088 5.784171 45 H 4.824675 5.494328 7.201938 6.325406 4.279467 46 H 5.801827 6.805607 8.361157 6.284863 3.967134 47 H 5.430323 6.940109 8.820118 7.494016 5.126183 48 H 6.718582 8.074011 9.858513 7.989517 5.623273 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653852 6.242863 4.712685 0.000000 45 H 4.477379 7.181870 6.118685 1.767529 0.000000 46 H 3.373990 6.437831 6.188007 4.650859 4.329035 47 H 4.722759 6.817270 6.074881 4.768519 4.904857 48 H 3.317562 5.104881 4.705937 4.427621 4.775497 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390044 0.0703933 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4044995691 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3646544209 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000021 0.000016 -0.000022 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2899. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2602 39. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1636. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2371 620. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000102 0.000004314 0.000001527 2 9 0.000002384 0.000003612 0.000001646 3 9 -0.000001738 -0.000001441 -0.000000835 4 8 -0.000000653 -0.000000972 -0.000000410 5 7 0.000003715 -0.000000901 0.000000249 6 7 0.000003838 -0.000002895 -0.000000186 7 7 0.000005844 -0.000002446 0.000000331 8 7 -0.000001317 0.000001049 -0.000000190 9 7 -0.000003405 -0.000006210 -0.000002820 10 6 0.000004741 -0.000003586 -0.000000453 11 6 0.000005077 -0.000000509 0.000000591 12 6 0.000002340 0.000000241 0.000000538 13 6 0.000000061 0.000000719 0.000000220 14 6 -0.000000783 0.000002529 0.000000797 15 6 -0.000002993 0.000002903 0.000000492 16 6 -0.000000570 0.000002282 0.000000751 17 6 -0.000000628 0.000002928 0.000000927 18 6 -0.000000994 0.000001194 0.000000262 19 6 -0.000002744 -0.000005101 -0.000002235 20 6 -0.000001444 -0.000000490 -0.000000377 21 6 -0.000000962 -0.000000448 -0.000000160 22 6 -0.000001336 -0.000001973 -0.000001022 23 6 -0.000002436 -0.000003465 -0.000001632 24 6 -0.000002910 -0.000003547 -0.000001537 25 6 -0.000002340 -0.000002098 -0.000001151 26 6 0.000000452 0.000000802 0.000000420 27 6 -0.000000604 -0.000000443 -0.000000373 28 6 -0.000000912 -0.000000135 -0.000000034 29 6 0.000000453 0.000001173 0.000000401 30 6 0.000001382 0.000002525 0.000000997 31 6 0.000001129 0.000002408 0.000001027 32 1 0.000005129 -0.000005166 -0.000000855 33 1 0.000005369 0.000000829 0.000001277 34 1 -0.000001025 -0.000000974 -0.000000472 35 1 -0.000000041 0.000003794 0.000001291 36 1 -0.000000144 0.000003495 0.000001200 37 1 -0.000000207 0.000000769 0.000000252 38 1 -0.000001039 -0.000001863 -0.000000815 39 1 -0.000003674 -0.000004749 -0.000002292 40 1 -0.000002828 -0.000002044 -0.000001279 41 1 -0.000001621 -0.000001470 -0.000000824 42 1 0.000000252 0.000001337 0.000000524 43 1 0.000002175 0.000003640 0.000001639 44 1 0.000003108 0.000001897 0.000001182 45 1 0.000002460 -0.000000018 0.000000449 46 1 -0.000003806 0.000001501 -0.000000163 47 1 -0.000003764 0.000004060 0.000000712 48 1 -0.000003091 0.000002943 0.000000410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006210 RMS 0.000002236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000269 RMS 0.000000068 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 78 DE= -4.55D-13 DEPred=-2.72D-11 R= 1.67D-02 Trust test= 1.67D-02 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00202 0.00236 0.00290 0.00342 0.00615 Eigenvalues --- 0.00861 0.01141 0.01380 0.01690 0.01792 Eigenvalues --- 0.01839 0.01889 0.01925 0.02109 0.02123 Eigenvalues --- 0.02183 0.02193 0.02227 0.02237 0.02243 Eigenvalues --- 0.02249 0.02257 0.02269 0.02281 0.02287 Eigenvalues --- 0.02298 0.02312 0.02320 0.02325 0.02539 Eigenvalues --- 0.02653 0.02739 0.02935 0.03878 0.04606 Eigenvalues --- 0.04977 0.05142 0.05374 0.05455 0.05623 Eigenvalues --- 0.05705 0.05886 0.06138 0.06512 0.06907 Eigenvalues --- 0.07493 0.08171 0.08381 0.09629 0.12811 Eigenvalues --- 0.15449 0.15631 0.15848 0.15905 0.15982 Eigenvalues --- 0.15999 0.16001 0.16003 0.16003 0.16009 Eigenvalues --- 0.16049 0.16077 0.16236 0.16891 0.17381 Eigenvalues --- 0.19042 0.19340 0.20630 0.22053 0.22172 Eigenvalues --- 0.22860 0.22904 0.23179 0.23891 0.23935 Eigenvalues --- 0.24396 0.24610 0.24703 0.24984 0.25003 Eigenvalues --- 0.25312 0.25565 0.25806 0.26189 0.27051 Eigenvalues --- 0.29531 0.29881 0.30896 0.31670 0.32460 Eigenvalues --- 0.33427 0.34269 0.34760 0.34954 0.35031 Eigenvalues --- 0.35098 0.35202 0.35327 0.35841 0.35947 Eigenvalues --- 0.35957 0.35990 0.36024 0.36106 0.36164 Eigenvalues --- 0.36396 0.36482 0.36582 0.36842 0.38106 Eigenvalues --- 0.39350 0.40683 0.41598 0.42516 0.42930 Eigenvalues --- 0.43306 0.43960 0.46108 0.46237 0.46777 Eigenvalues --- 0.47200 0.47504 0.47609 0.48143 0.48362 Eigenvalues --- 0.48833 0.49358 0.50276 0.52128 0.52837 Eigenvalues --- 0.53310 0.53758 0.54769 0.55892 0.60235 Eigenvalues --- 0.63792 0.67305 1.28816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-7.71123618D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48786 0.51214 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002483 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 -0.00000 -0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 0.00000 -0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65388 R6 1.83695 0.00000 -0.00000 0.00000 -0.00000 1.83695 R7 2.54841 0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 0.00000 -0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 0.00000 2.49224 R11 2.56254 -0.00000 -0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 -0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 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-3.13377 -0.00000 -0.00000 -0.00000 -0.00000 -3.13377 D99 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D100 0.00534 -0.00000 -0.00000 -0.00000 -0.00000 0.00534 D101 3.13375 -0.00000 -0.00000 -0.00000 -0.00000 3.13375 D102 -0.01043 0.00000 -0.00000 -0.00000 -0.00000 -0.01043 D103 -0.00195 -0.00000 0.00000 0.00000 0.00000 -0.00195 D104 3.13706 0.00000 0.00000 0.00000 0.00000 3.13706 D105 0.02911 0.00000 0.00000 0.00000 0.00000 0.02911 D106 -3.13400 0.00000 -0.00000 0.00000 0.00000 -3.13400 D107 -3.11849 0.00000 0.00000 0.00000 0.00000 -3.11849 D108 0.00158 0.00000 -0.00000 -0.00000 -0.00000 0.00158 D109 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D110 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D111 0.00276 -0.00000 0.00000 -0.00000 0.00000 0.00276 D112 -3.14010 -0.00000 0.00000 -0.00000 0.00000 -3.14010 D113 -3.13831 -0.00000 -0.00000 -0.00000 -0.00000 -3.13831 D114 -0.00169 -0.00000 -0.00000 0.00000 0.00000 -0.00169 D115 0.00455 -0.00000 -0.00000 -0.00000 -0.00000 0.00455 D116 3.14117 -0.00000 -0.00000 0.00000 0.00000 3.14117 D117 -0.00481 -0.00000 0.00000 0.00000 0.00000 -0.00481 D118 3.13355 -0.00000 0.00000 0.00000 0.00000 3.13356 D119 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D120 -0.00300 -0.00000 -0.00000 0.00000 -0.00000 -0.00300 D121 3.12212 -0.00000 -0.00000 -0.00000 -0.00000 3.12212 D122 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D123 -0.01631 -0.00000 -0.00000 -0.00000 -0.00000 -0.01631 D124 -3.13658 0.00000 0.00000 -0.00000 0.00000 -3.13658 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 0.000025 0.000004 NO Predicted change in Energy=-2.648714D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901835 8.101485 6.704207 2 9 0 -1.704631 11.027358 3.033236 3 9 0 2.317930 9.179441 -0.077767 4 8 0 1.178729 8.316915 4.486455 5 7 0 1.080390 11.284865 4.982751 6 7 0 2.362976 11.070294 5.339882 7 7 0 2.165371 13.019811 4.214704 8 7 0 -0.479053 7.325825 6.511561 9 7 0 3.573587 4.012751 12.031486 10 6 0 2.969493 12.137818 4.858373 11 6 0 0.983827 12.443672 4.310751 12 6 0 0.046617 10.313053 5.239230 13 6 0 0.063798 9.133625 4.237089 14 6 0 -1.256564 8.316972 4.394169 15 6 0 -1.258381 7.086940 3.485871 16 6 0 -1.425891 7.893481 5.822668 17 6 0 -2.170077 7.374669 8.070933 18 6 0 -0.876429 7.028216 7.795201 19 6 0 2.818875 4.523972 11.315282 20 6 0 0.069651 6.386335 8.713029 21 6 0 -0.205986 6.278591 10.080088 22 6 0 0.689045 5.667145 10.935960 23 6 0 1.889060 5.153206 10.434082 24 6 0 2.177854 5.258762 9.070987 25 6 0 1.273025 5.869929 8.223214 26 6 0 0.190197 9.631058 2.809689 27 6 0 1.219918 9.176784 1.992226 28 6 0 1.314263 9.633879 0.690922 29 6 0 0.417206 10.536729 0.151821 30 6 0 -0.612060 11.000278 0.959344 31 6 0 -0.703516 10.541395 2.257946 32 1 0 4.029043 12.287955 4.982897 33 1 0 0.047256 12.817214 3.931539 34 1 0 1.001546 7.861366 5.326696 35 1 0 -2.084780 8.971390 4.123434 36 1 0 -2.727147 7.231307 8.980379 37 1 0 -1.121321 6.686789 10.484318 38 1 0 0.469763 5.590330 11.990847 39 1 0 3.104863 4.860936 8.684475 40 1 0 1.490010 5.946583 7.168348 41 1 0 1.939327 8.473084 2.379001 42 1 0 0.526710 10.868994 -0.869546 43 1 0 -1.338844 11.711811 0.596609 44 1 0 -0.907943 10.830799 5.206117 45 1 0 0.197111 9.919355 6.241629 46 1 0 -0.406002 6.452280 3.720481 47 1 0 -2.172318 6.512829 3.626477 48 1 0 -1.194019 7.384733 2.440864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844590 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649283 4.215698 4.782661 0.000000 5 N 5.381025 3.409290 5.618999 3.010766 0.000000 6 N 6.196244 4.676311 5.738316 3.116388 1.348558 7 N 7.487598 4.510283 5.761685 4.812956 2.185662 8 N 2.551202 5.225144 7.394473 2.798491 4.521407 9 N 9.328919 12.571110 13.225179 9.010476 10.429973 10 C 7.360135 5.139230 5.791546 4.236091 2.076466 11 C 6.299332 3.296331 5.629754 4.135092 1.343035 12 C 3.966177 2.905772 5.891892 2.415143 1.441834 13 C 3.993364 2.857066 4.868387 1.404375 2.493452 14 C 2.844227 3.065795 5.789565 2.437040 3.823111 15 C 3.753388 3.991354 5.465169 2.907492 5.033197 16 C 1.731700 4.204737 7.105281 2.957838 4.299813 17 C 1.712212 6.239965 9.476324 4.995079 5.949121 18 C 2.538591 6.273385 8.764435 4.102709 5.464254 19 C 8.172340 11.460734 12.317707 7.981815 9.425123 20 C 3.975781 7.546338 9.493908 4.777146 6.239564 21 C 4.689042 8.628722 10.861266 6.112359 7.259504 22 C 6.060377 9.844522 11.674402 6.989792 8.194671 23 C 6.749592 10.109045 11.264699 6.774060 8.244283 24 C 6.283786 9.208953 9.954448 5.600758 7.364239 25 C 4.971587 7.899454 8.997276 4.467662 6.313418 26 C 5.202646 2.364317 3.615052 2.348555 2.872233 27 C 6.351998 3.614043 2.343183 2.638607 3.661518 28 C 7.502220 4.067178 1.343407 4.019804 4.604372 29 C 7.738230 3.611850 2.346847 4.929152 4.933295 30 C 6.830045 2.344242 3.602206 4.779945 4.374150 31 C 5.527658 1.356269 4.054578 3.668433 3.340603 32 H 8.278074 6.185896 6.180703 4.913239 3.114602 33 H 6.214734 2.660760 5.870595 4.673421 2.126148 34 H 4.146272 4.754666 5.716503 0.972072 3.441636 35 H 2.843361 2.357976 6.089107 3.348225 4.013589 36 H 2.443089 7.129099 10.549788 6.052253 6.849066 37 H 4.411444 8.642882 11.384173 6.627361 7.500472 38 H 6.754416 10.701778 12.725914 8.015785 9.050636 39 H 7.106549 9.648445 9.800288 5.768636 7.685579 40 H 4.913994 7.288289 7.977656 3.592759 5.782895 41 H 6.502487 4.497863 2.584180 2.245943 3.927263 42 H 8.762177 4.498407 2.586498 5.968666 5.893122 43 H 7.264995 2.557231 4.498852 5.744074 5.027248 44 H 3.697165 2.322662 6.407235 3.345404 2.051715 45 H 3.622443 3.890768 6.706721 2.571386 2.056593 46 H 4.225125 4.805214 5.411460 2.564166 5.211196 47 H 3.539554 4.577296 6.402700 3.901769 5.932278 48 H 4.648275 3.725633 4.679558 3.268537 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844688 6.685059 0.000000 9 N 9.800615 12.008843 7.607229 0.000000 10 C 1.318834 1.356036 6.146608 10.855193 0.000000 11 C 2.201665 1.318032 5.759856 11.721648 2.082381 12 C 2.439070 3.586825 3.289177 9.913025 3.466702 13 C 3.202040 4.418094 2.955680 9.964667 4.225428 14 C 4.645021 5.818810 2.463786 10.009260 5.716110 15 C 5.693741 6.888558 3.133562 10.287181 6.728303 16 C 4.967971 6.462351 1.301272 8.865905 6.185764 17 C 6.454831 8.095322 2.300780 7.744556 7.708652 18 C 5.732428 7.613916 1.376304 6.844106 7.037337 19 C 8.875110 11.091644 6.465481 1.159261 9.984239 20 C 6.211033 8.284321 2.455642 5.378069 7.506465 21 C 7.213150 9.245005 3.729029 4.819456 8.466436 22 C 7.956893 10.070577 4.867339 3.501111 9.165540 23 C 7.822237 10.031973 5.070937 2.586498 9.002260 24 C 6.908641 9.155191 4.228778 3.502167 8.105198 25 C 6.045278 8.245317 2.849415 4.821269 7.313453 26 C 3.632388 4.166417 4.412012 11.316106 4.266784 27 C 4.012326 4.538958 5.170777 11.532291 4.477001 28 C 4.977541 4.960439 6.513288 12.857294 5.135868 29 C 5.566568 5.072355 7.180492 13.915871 5.588317 30 C 5.295740 4.731808 6.659310 13.745455 5.415160 31 C 4.379661 4.266375 5.336994 12.507553 4.775121 32 H 2.094259 2.144530 6.876226 10.879754 1.077355 33 H 3.224549 2.146541 6.090063 12.472479 3.140075 34 H 3.485811 5.403755 1.970503 8.147481 4.730770 35 H 5.066328 5.870420 3.315025 10.915242 6.009333 36 H 7.341689 8.952943 3.340348 7.705038 8.574177 37 H 7.603990 9.498294 4.074761 5.620175 8.837406 38 H 8.823242 10.887639 5.825356 3.481972 9.999523 39 H 7.091744 9.350334 4.862272 3.484480 8.222555 40 H 5.509788 7.694848 2.492165 5.633038 6.771724 41 H 3.961286 4.908526 4.923699 10.758060 4.542995 42 H 6.478378 5.758543 8.249020 14.924080 6.355010 43 H 6.050921 5.203940 7.413688 14.634341 6.075021 44 H 3.282401 3.901273 3.764701 10.637460 4.106548 45 H 2.613193 4.194676 2.693781 8.933701 3.810654 46 H 5.622788 7.070267 2.925499 9.532116 6.709256 47 H 6.653956 7.842345 3.442647 10.483797 7.719864 48 H 5.885565 6.796037 4.133427 11.228552 6.765428 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436320 1.547783 0.000000 14 C 4.696378 2.529180 1.560433 0.000000 15 C 5.865365 3.896805 2.549785 1.529047 0.000000 16 C 5.366271 2.891887 2.504234 1.499542 2.477738 17 C 7.055556 4.643961 4.773099 3.903977 4.683670 18 C 6.702918 4.263233 4.239921 3.656831 4.326622 19 C 10.730913 8.838398 8.884828 8.882446 9.191980 20 C 7.543679 5.242797 5.251825 4.913121 5.438538 21 C 8.526965 6.306711 6.508812 6.130937 6.726415 22 C 9.481646 7.379019 7.568506 7.321339 7.830205 23 C 9.563761 7.550172 7.588019 7.508988 7.869138 24 C 8.701062 6.691068 6.546019 6.559001 6.807603 25 C 7.655397 5.490864 5.291798 5.200810 5.507408 26 C 3.285397 2.527529 1.516868 2.516052 3.004686 27 C 4.012961 3.634663 2.525448 3.555498 3.569368 28 C 4.594267 4.770252 3.793312 4.696534 4.573525 29 C 4.610227 5.105790 4.333937 5.072114 5.081784 30 C 3.982735 4.384468 3.832074 4.406080 4.702689 31 C 3.267995 3.082676 2.547075 3.133268 3.707955 32 H 3.122399 4.452602 5.121446 6.637240 7.566274 33 H 1.077265 2.825045 3.696277 4.708095 5.894010 34 H 4.693611 2.632548 1.919702 2.485205 3.015898 35 H 4.637691 2.754617 2.157689 1.089726 2.154199 36 H 7.921206 5.584543 5.822970 4.937064 5.689264 37 H 8.699786 6.482656 6.813177 6.306006 7.011217 38 H 10.306136 8.250303 8.534665 8.253745 8.806869 39 H 9.007005 7.137799 6.876278 7.026589 7.142722 40 H 7.115774 4.987077 4.558903 4.567109 4.734417 41 H 4.517766 3.892139 2.721474 3.781401 3.656761 42 H 5.433603 6.152780 5.413272 6.115519 6.038224 43 H 4.441314 5.042812 4.676275 5.094425 5.453783 44 H 2.642315 1.086435 2.182589 2.664606 4.135037 45 H 3.274048 1.087406 2.157157 2.844980 4.211322 46 H 6.178740 4.173372 2.770777 2.157402 1.088295 47 H 6.753102 4.686827 3.498804 2.163998 1.088418 48 H 5.816559 4.236165 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598630 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713986 3.015915 2.496426 3.708662 1.398727 22 C 5.964502 4.393017 3.763986 2.446815 2.417087 23 C 6.305802 5.195764 4.257615 1.427237 2.791573 24 C 5.520897 4.937780 3.753298 2.446975 2.417452 25 C 4.140234 3.760636 2.478907 3.709736 1.398107 26 C 3.835226 6.192162 5.724317 10.263401 6.737372 27 C 4.829022 7.189601 6.533416 10.541570 7.367422 28 C 6.072252 8.468129 7.877778 11.884949 8.743557 29 C 6.522444 8.910947 8.509078 12.905197 9.520548 30 C 5.828073 8.133090 7.910506 12.686974 9.048361 31 C 4.498946 6.780101 6.559993 11.430308 7.715594 32 H 7.054993 8.491492 7.722537 10.091731 8.026194 33 H 5.476284 7.188355 7.020939 11.444623 8.013698 34 H 2.477796 4.222191 3.211611 7.092535 3.809382 35 H 2.117408 4.259054 4.326420 9.774868 5.691086 36 H 3.478919 1.076091 2.207046 6.598469 2.933860 37 H 4.824920 2.719834 2.721745 4.570932 2.155494 38 H 6.851602 5.051569 4.634997 2.666802 3.396735 39 H 6.157435 5.875396 4.619372 2.667673 3.397083 40 H 3.755496 4.031170 2.676361 4.581131 2.144024 41 H 4.849689 7.105759 6.273065 9.809496 6.926046 42 H 7.579713 9.970713 9.581138 13.927791 10.589092 43 H 6.472937 8.681432 8.600559 13.558820 9.809221 44 H 3.045692 4.663152 4.600433 9.538718 5.745205 45 H 2.629416 3.927513 3.453224 7.856574 4.313501 46 H 2.745255 4.784265 4.142022 8.473441 5.015589 47 H 2.699372 4.527246 4.395817 9.380047 5.560165 48 H 3.427709 5.714059 5.375583 10.150989 6.475625 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015903 9.055261 9.003814 7.891236 6.680184 27 C 8.708974 9.622358 9.375599 8.147232 7.054312 28 C 10.085908 11.003939 10.739459 9.492782 8.420477 29 C 10.820841 11.835725 11.699297 10.512294 9.362629 30 C 10.278483 11.387188 11.411157 10.322179 9.090536 31 C 8.922160 10.050147 10.129324 9.089886 7.830308 32 H 8.945909 9.509452 9.230363 8.339601 7.699763 33 H 8.978997 10.029821 10.218235 9.385285 8.257467 34 H 5.153450 6.031261 5.848692 4.709242 3.525527 35 H 6.801674 8.063663 8.378198 7.512119 6.140204 36 H 2.910890 4.235714 5.266984 5.287550 4.292788 37 H 1.080678 2.126283 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862539 3.399314 2.150517 1.080279 2.141602 40 H 3.385980 3.861934 3.384332 2.136881 1.079676 41 H 8.290049 9.091647 8.712545 7.427748 6.432356 42 H 11.895509 12.901766 12.739632 11.533220 10.403169 43 H 10.988159 12.147119 12.256041 11.217134 9.955629 44 H 6.706037 7.876852 8.209135 7.450299 6.202397 45 H 5.305791 6.352955 6.569287 5.800839 4.634881 46 H 6.365122 7.340212 7.212998 6.060421 4.840751 47 H 6.750587 7.895006 8.042813 7.080916 5.780458 48 H 7.781871 8.869200 8.853057 7.736137 6.466569 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385750 1.380329 32 H 5.149629 5.149241 5.730201 6.281040 6.275902 33 H 3.380913 4.288217 4.715987 4.429869 3.545406 34 H 3.182047 3.591197 4.972926 5.854771 5.615181 35 H 2.708617 3.937672 4.875912 4.948124 4.036924 36 H 7.235131 8.258237 9.529976 9.937615 9.111297 37 H 8.323986 9.154076 10.513230 11.133265 10.468557 38 H 10.034905 10.648840 12.031283 12.830906 12.334178 39 H 8.109406 8.183261 9.480724 10.594542 10.544416 40 H 5.853442 6.107322 7.455473 8.452928 8.277093 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400768 3.862819 3.371302 2.159251 1.079847 44 H 2.896231 4.194359 5.172794 5.233393 4.260441 45 H 3.444035 4.433393 5.669204 6.124978 5.452127 46 H 3.360004 3.612949 4.718062 5.485957 5.324530 47 H 3.996495 4.612450 5.524009 5.913598 5.448413 48 H 2.664219 3.039706 3.796371 4.215547 3.950410 31 32 33 34 35 31 C 0.000000 32 H 5.733493 0.000000 33 H 2.922999 4.152120 0.000000 34 H 4.416674 5.373884 5.236178 0.000000 35 H 2.802294 7.008361 4.401451 3.493623 0.000000 36 H 7.761628 9.337862 8.024367 5.258281 5.199080 37 H 9.094270 9.389619 9.049122 5.699760 6.827042 38 H 10.982668 10.326569 10.833228 7.060546 8.936076 39 H 9.384649 8.349635 9.759187 4.970031 8.039361 40 H 7.073606 7.171882 7.730721 2.701236 5.585704 41 H 3.358152 5.069559 4.986158 3.153179 4.414159 42 H 3.376682 6.966411 5.203446 6.903963 5.945640 43 H 2.129215 6.955982 3.776897 6.532769 4.528225 44 H 2.969386 5.152374 2.546134 3.532452 2.452458 45 H 4.131318 4.677433 3.708984 2.391555 3.254599 46 H 4.352974 7.437636 6.384542 2.558641 3.053945 47 H 4.501066 8.581890 6.690654 3.844829 2.509811 48 H 3.199776 7.601573 5.768425 3.657282 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266498 0.000000 38 H 4.687852 2.450184 0.000000 39 H 6.302267 4.943057 4.290438 0.000000 40 H 4.766381 4.285162 4.942096 2.466784 0.000000 41 H 8.179009 8.846162 10.141868 7.359694 5.433502 42 H 10.992787 12.211350 13.901699 11.576828 9.474482 43 H 9.606763 11.093465 13.060331 11.493242 9.188472 44 H 5.523667 6.713997 8.682923 7.990047 5.784124 45 H 4.824690 5.494375 7.201965 6.325356 4.279406 46 H 5.801821 6.805599 8.361153 6.284886 3.967163 47 H 5.430314 6.940090 8.820107 7.494047 5.126220 48 H 6.718577 8.074006 9.858511 7.989533 5.623291 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653853 6.242865 4.712688 0.000000 45 H 4.477378 7.181870 6.118685 1.767529 0.000000 46 H 3.373987 6.437830 6.188008 4.650859 4.329035 47 H 4.722756 6.817269 6.074882 4.768519 4.904858 48 H 3.317559 5.104880 4.705938 4.427622 4.775497 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390043 0.0703933 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4045034948 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3646583449 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000018 -0.000008 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2923. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2387 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2923. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 3232 2940. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000018 0.000004302 0.000001440 2 9 0.000002415 0.000003537 0.000001626 3 9 -0.000001742 -0.000001437 -0.000000815 4 8 -0.000000785 -0.000000961 -0.000000455 5 7 0.000003665 -0.000000929 0.000000308 6 7 0.000003607 -0.000002898 -0.000000316 7 7 0.000005804 -0.000002316 0.000000276 8 7 -0.000001204 0.000000874 0.000000154 9 7 -0.000003217 -0.000006334 -0.000002697 10 6 0.000004892 -0.000003588 -0.000000397 11 6 0.000005071 -0.000000624 0.000000684 12 6 0.000002417 0.000000450 0.000000585 13 6 0.000000331 0.000000736 0.000000276 14 6 -0.000000818 0.000002531 0.000000738 15 6 -0.000003010 0.000002780 0.000000406 16 6 -0.000000788 0.000002473 0.000000642 17 6 -0.000000285 0.000002905 0.000000920 18 6 -0.000001025 0.000001104 0.000000291 19 6 -0.000002927 -0.000005009 -0.000002281 20 6 -0.000001487 -0.000000432 -0.000000443 21 6 -0.000000921 -0.000000410 -0.000000337 22 6 -0.000001400 -0.000001901 -0.000000905 23 6 -0.000002418 -0.000003478 -0.000001616 24 6 -0.000002920 -0.000003562 -0.000001728 25 6 -0.000002473 -0.000002055 -0.000001088 26 6 0.000000228 0.000000932 0.000000341 27 6 -0.000000766 -0.000000382 -0.000000241 28 6 -0.000000759 -0.000000166 -0.000000212 29 6 0.000000277 0.000001247 0.000000476 30 6 0.000001362 0.000002478 0.000001126 31 6 0.000001365 0.000002265 0.000001002 32 1 0.000005153 -0.000005165 -0.000000842 33 1 0.000005420 0.000000782 0.000001248 34 1 -0.000001009 -0.000000918 -0.000000498 35 1 -0.000000012 0.000003802 0.000001296 36 1 -0.000000132 0.000003492 0.000001162 37 1 -0.000000184 0.000000812 0.000000248 38 1 -0.000001006 -0.000001852 -0.000000829 39 1 -0.000003677 -0.000004788 -0.000002279 40 1 -0.000002850 -0.000002094 -0.000001228 41 1 -0.000001565 -0.000001519 -0.000000796 42 1 0.000000271 0.000001335 0.000000509 43 1 0.000002194 0.000003631 0.000001626 44 1 0.000003198 0.000001835 0.000001192 45 1 0.000002387 0.000000000 0.000000425 46 1 -0.000003815 0.000001506 -0.000000166 47 1 -0.000003775 0.000004051 0.000000712 48 1 -0.000003104 0.000002958 0.000000461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006334 RMS 0.000002235 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 0.000000016 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 79 DE= 1.82D-11 DEPred=-2.65D-11 R=-6.87D-01 Trust test=-6.87D-01 RLast= 7.03D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00212 0.00265 0.00280 0.00343 0.00613 Eigenvalues --- 0.00859 0.01141 0.01378 0.01690 0.01793 Eigenvalues --- 0.01839 0.01887 0.01926 0.02110 0.02123 Eigenvalues --- 0.02183 0.02193 0.02227 0.02236 0.02242 Eigenvalues --- 0.02249 0.02257 0.02269 0.02280 0.02286 Eigenvalues --- 0.02299 0.02312 0.02320 0.02327 0.02539 Eigenvalues --- 0.02651 0.02739 0.02940 0.03869 0.04598 Eigenvalues --- 0.04983 0.05114 0.05375 0.05450 0.05624 Eigenvalues --- 0.05705 0.05892 0.06112 0.06511 0.06862 Eigenvalues --- 0.07494 0.08049 0.08309 0.09625 0.12808 Eigenvalues --- 0.15439 0.15605 0.15847 0.15905 0.15982 Eigenvalues --- 0.16000 0.16001 0.16003 0.16003 0.16009 Eigenvalues --- 0.16047 0.16073 0.16241 0.16875 0.17386 Eigenvalues --- 0.19058 0.19335 0.20723 0.22053 0.22173 Eigenvalues --- 0.22835 0.22932 0.23175 0.23890 0.23945 Eigenvalues --- 0.24431 0.24614 0.24722 0.24986 0.25004 Eigenvalues --- 0.25327 0.25574 0.25800 0.26172 0.27071 Eigenvalues --- 0.29504 0.29878 0.30886 0.31638 0.32389 Eigenvalues --- 0.33445 0.34293 0.34733 0.34953 0.35036 Eigenvalues --- 0.35099 0.35187 0.35319 0.35841 0.35946 Eigenvalues --- 0.35956 0.35989 0.36024 0.36100 0.36171 Eigenvalues --- 0.36396 0.36484 0.36589 0.36843 0.38092 Eigenvalues --- 0.39360 0.40679 0.41578 0.42504 0.42919 Eigenvalues --- 0.43246 0.43918 0.46108 0.46287 0.46748 Eigenvalues --- 0.47191 0.47506 0.47605 0.48130 0.48346 Eigenvalues --- 0.48835 0.49377 0.50219 0.52219 0.52901 Eigenvalues --- 0.53334 0.53759 0.54768 0.55879 0.60234 Eigenvalues --- 0.63689 0.67307 1.28751 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-3.46742158D-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= 2.12057182D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001096 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 -0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 -0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 -0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 -0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 -0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 -0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 -0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 -0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 -0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 -0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 -0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 -0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 -0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 -0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 -0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 -0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 -0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 -0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85596 0.00000 0.00000 0.00000 0.00000 1.85596 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12652 0.00000 0.00000 0.00000 0.00000 2.12652 A5 2.23828 0.00000 0.00000 -0.00000 -0.00000 2.23828 A6 1.78433 -0.00000 0.00000 -0.00000 -0.00000 1.78433 A7 1.78512 0.00000 0.00000 -0.00000 -0.00000 1.78512 A8 1.95843 0.00000 0.00000 -0.00000 -0.00000 1.95843 A9 2.01205 -0.00000 0.00000 0.00000 0.00000 2.01205 A10 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A11 2.15007 0.00000 0.00000 -0.00000 -0.00000 2.15007 A12 1.92748 0.00000 0.00000 0.00000 0.00000 1.92748 A13 2.13866 -0.00000 0.00000 -0.00000 -0.00000 2.13866 A14 2.21698 0.00000 0.00000 0.00000 0.00000 2.21698 A15 1.97194 0.00000 0.00000 0.00000 0.00000 1.97194 A16 1.87898 -0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.88470 -0.00000 0.00000 0.00000 0.00000 1.88470 A18 1.93174 -0.00000 0.00000 -0.00000 -0.00000 1.93174 A19 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A20 1.89888 0.00000 0.00000 -0.00000 -0.00000 1.89888 A21 1.91452 0.00000 0.00000 0.00000 0.00000 1.91452 A22 1.92787 0.00000 0.00000 -0.00000 -0.00000 1.92787 A23 1.86674 0.00000 0.00000 0.00000 0.00000 1.86674 A24 1.90099 -0.00000 0.00000 -0.00000 -0.00000 1.90099 A25 1.93940 0.00000 0.00000 -0.00000 -0.00000 1.93940 A26 1.91438 0.00000 0.00000 -0.00000 -0.00000 1.91438 A27 1.94144 0.00000 0.00000 -0.00000 -0.00000 1.94144 A28 1.91691 0.00000 0.00000 -0.00000 -0.00000 1.91691 A29 1.87947 -0.00000 0.00000 -0.00000 -0.00000 1.87947 A30 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A31 1.91199 0.00000 0.00000 0.00000 0.00000 1.91199 A32 1.89700 -0.00000 0.00000 0.00000 0.00000 1.89700 A33 1.91786 -0.00000 0.00000 0.00000 0.00000 1.91786 A34 1.92685 0.00000 0.00000 0.00000 0.00000 1.92685 A35 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A36 1.89886 -0.00000 0.00000 -0.00000 -0.00000 1.89886 A37 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A38 1.89439 0.00000 0.00000 0.00000 0.00000 1.89439 A39 1.98566 -0.00000 0.00000 -0.00000 -0.00000 1.98566 A40 2.14989 -0.00000 0.00000 0.00000 0.00000 2.14989 A41 2.14761 0.00000 0.00000 -0.00000 -0.00000 2.14761 A42 1.92937 0.00000 0.00000 -0.00000 -0.00000 1.92937 A43 2.10589 -0.00000 0.00000 0.00000 0.00000 2.10589 A44 2.24779 -0.00000 0.00000 -0.00000 -0.00000 2.24779 A45 1.98937 -0.00000 0.00000 0.00000 0.00000 1.98937 A46 2.08545 0.00000 0.00000 -0.00000 -0.00000 2.08545 A47 2.20833 0.00000 0.00000 -0.00000 -0.00000 2.20833 A48 2.11579 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A49 2.09186 0.00000 0.00000 -0.00000 -0.00000 2.09186 A50 2.07553 -0.00000 0.00000 0.00000 0.00000 2.07553 A51 2.10838 0.00000 0.00000 -0.00000 -0.00000 2.10838 A52 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A53 2.07639 -0.00000 0.00000 0.00000 0.00000 2.07639 A54 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A55 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A56 2.09266 0.00000 0.00000 -0.00000 -0.00000 2.09266 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09549 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2.09924 A77 2.12099 0.00000 0.00000 0.00000 0.00000 2.12099 A78 2.07770 0.00000 0.00000 0.00000 0.00000 2.07770 A79 2.12204 -0.00000 0.00000 -0.00000 -0.00000 2.12204 A80 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A81 2.07417 -0.00000 0.00000 0.00000 0.00000 2.07417 A82 2.05734 -0.00000 0.00000 -0.00000 -0.00000 2.05734 A83 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A84 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14189 0.00000 0.00000 -0.00000 -0.00000 3.14189 D1 0.00036 0.00000 0.00000 0.00000 0.00000 0.00037 D2 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D3 0.00539 -0.00000 0.00000 -0.00000 -0.00000 0.00539 D4 -3.11981 -0.00000 0.00000 0.00000 0.00000 -3.11981 D5 1.23306 -0.00000 0.00000 0.00000 0.00000 1.23306 D6 -0.86259 0.00000 0.00000 0.00000 0.00000 -0.86259 D7 -2.94505 0.00000 0.00000 0.00000 0.00000 -2.94505 D8 0.00640 -0.00000 0.00000 -0.00000 -0.00000 0.00640 D9 3.07635 0.00000 0.00000 0.00000 0.00000 3.07635 D10 -0.00823 -0.00000 0.00000 -0.00000 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-0.00000 -0.00300 D121 3.12212 -0.00000 0.00000 -0.00000 -0.00000 3.12212 D122 0.00185 -0.00000 0.00000 -0.00000 -0.00000 0.00185 D123 -0.01631 -0.00000 0.00000 -0.00000 -0.00000 -0.01631 D124 -3.13658 0.00000 0.00000 -0.00000 -0.00000 -3.13658 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=-1.484694D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901832 8.101489 6.704206 2 9 0 -1.704632 11.027354 3.033235 3 9 0 2.317935 9.179447 -0.077765 4 8 0 1.178731 8.316916 4.486455 5 7 0 1.080386 11.284867 4.982752 6 7 0 2.362972 11.070298 5.339881 7 7 0 2.165361 13.019818 4.214708 8 7 0 -0.479052 7.325822 6.511559 9 7 0 3.573583 4.012744 12.031485 10 6 0 2.969487 12.137825 4.858374 11 6 0 0.983818 12.443675 4.310755 12 6 0 0.046615 10.313052 5.239230 13 6 0 0.063799 9.133624 4.237089 14 6 0 -1.256562 8.316969 4.394167 15 6 0 -1.258376 7.086937 3.485870 16 6 0 -1.425890 7.893479 5.822667 17 6 0 -2.170074 7.374674 8.070933 18 6 0 -0.876428 7.028217 7.795200 19 6 0 2.818872 4.523967 11.315281 20 6 0 0.069652 6.386335 8.713028 21 6 0 -0.205977 6.278608 10.080091 22 6 0 0.689053 5.667161 10.935963 23 6 0 1.889058 5.153202 10.434081 24 6 0 2.177844 5.258740 9.070983 25 6 0 1.273016 5.869909 8.223210 26 6 0 0.190198 9.631058 2.809689 27 6 0 1.219921 9.176787 1.992227 28 6 0 1.314267 9.633882 0.690923 29 6 0 0.417208 10.536731 0.151822 30 6 0 -0.612060 11.000278 0.959344 31 6 0 -0.703515 10.541394 2.257946 32 1 0 4.029036 12.287965 4.982898 33 1 0 0.047247 12.817216 3.931544 34 1 0 1.001548 7.861366 5.326696 35 1 0 -2.084779 8.971386 4.123431 36 1 0 -2.727144 7.231314 8.980380 37 1 0 -1.121304 6.686823 10.484323 38 1 0 0.469778 5.590360 11.990852 39 1 0 3.104846 4.860900 8.684469 40 1 0 1.489994 5.946551 7.168342 41 1 0 1.939332 8.473088 2.379002 42 1 0 0.526713 10.868997 -0.869545 43 1 0 -1.338844 11.711810 0.596609 44 1 0 -0.907946 10.830795 5.206117 45 1 0 0.197109 9.919354 6.241629 46 1 0 -0.405996 6.452278 3.720481 47 1 0 -2.172312 6.512824 3.626475 48 1 0 -1.194013 7.384730 2.440863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844586 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649282 4.215698 4.782662 0.000000 5 N 5.381018 3.409289 5.618999 3.010767 0.000000 6 N 6.196239 4.676309 5.738313 3.116388 1.348558 7 N 7.487590 4.510281 5.761688 4.812959 2.185662 8 N 2.551202 5.225144 7.394474 2.798492 4.521409 9 N 9.328919 12.571110 13.225181 9.010477 10.429978 10 C 7.360129 5.139228 5.791544 4.236093 2.076466 11 C 6.299323 3.296329 5.629757 4.135094 1.343035 12 C 3.966170 2.905771 5.891892 2.415143 1.441834 13 C 3.993361 2.857066 4.868387 1.404375 2.493453 14 C 2.844227 3.065794 5.789565 2.437040 3.823110 15 C 3.753392 3.991355 5.465171 2.907491 5.033197 16 C 1.731700 4.204735 7.105282 2.957838 4.299812 17 C 1.712212 6.239961 9.476324 4.995077 5.949114 18 C 2.538590 6.273383 8.764435 4.102708 5.464253 19 C 8.172339 11.460734 12.317708 7.981816 9.425128 20 C 3.975781 7.546337 9.493908 4.777145 6.239564 21 C 4.689042 8.628715 10.861262 6.112354 7.259491 22 C 6.060377 9.844517 11.674399 6.989787 8.194662 23 C 6.749591 10.109045 11.264700 6.774060 8.244286 24 C 6.283785 9.208959 9.954453 5.600764 7.364254 25 C 4.971586 7.899460 8.997281 4.467669 6.313433 26 C 5.202644 2.364317 3.615052 2.348556 2.872232 27 C 6.351997 3.614043 2.343183 2.638607 3.661518 28 C 7.502219 4.067178 1.343407 4.019805 4.604372 29 C 7.738228 3.611850 2.346847 4.929152 4.933294 30 C 6.830043 2.344242 3.602206 4.779945 4.374148 31 C 5.527654 1.356269 4.054578 3.668434 3.340602 32 H 8.278068 6.185893 6.180700 4.913240 3.114602 33 H 6.214725 2.660759 5.870600 4.673423 2.126148 34 H 4.146271 4.754666 5.716503 0.972072 3.441637 35 H 2.843361 2.357975 6.089107 3.348225 4.013588 36 H 2.443090 7.129095 10.549788 6.052251 6.849058 37 H 4.411444 8.642870 11.384166 6.627351 7.500449 38 H 6.754416 10.701770 12.725908 8.015778 9.050620 39 H 7.106548 9.648455 9.800297 5.768647 7.685603 40 H 4.913992 7.288300 7.977667 3.592775 5.782923 41 H 6.502487 4.497863 2.584180 2.245944 3.927264 42 H 8.762176 4.498407 2.586498 5.968667 5.893121 43 H 7.264991 2.557230 4.498852 5.744075 5.027246 44 H 3.697157 2.322662 6.407235 3.345403 2.051715 45 H 3.622437 3.890768 6.706721 2.571386 2.056593 46 H 4.225128 4.805214 5.411462 2.564166 5.211197 47 H 3.539560 4.577296 6.402701 3.901769 5.932278 48 H 4.648278 3.725635 4.679559 3.268536 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844691 6.685061 0.000000 9 N 9.800623 12.008850 7.607228 0.000000 10 C 1.318834 1.356036 6.146611 10.855202 0.000000 11 C 2.201665 1.318032 5.759857 11.721653 2.082381 12 C 2.439070 3.586825 3.289178 9.913027 3.466703 13 C 3.202039 4.418095 2.955681 9.964668 4.225428 14 C 4.645021 5.818810 2.463786 10.009259 5.716110 15 C 5.693741 6.888560 3.133561 10.287177 6.728303 16 C 4.967971 6.462350 1.301272 8.865905 6.185764 17 C 6.454827 8.095315 2.300780 7.744556 7.708647 18 C 5.732428 7.613914 1.376303 6.844106 7.037337 19 C 8.875117 11.091650 6.465481 1.159261 9.984246 20 C 6.211034 8.284321 2.455642 5.378069 7.506467 21 C 7.213139 9.244991 3.729027 4.819456 8.466423 22 C 7.956885 10.070567 4.867337 3.501111 9.165531 23 C 7.822243 10.031978 5.070937 2.586498 9.002266 24 C 6.908661 9.155210 4.228779 3.502167 8.105219 25 C 6.045298 8.245335 2.849416 4.821269 7.313474 26 C 3.632386 4.166418 4.412013 11.316107 4.266783 27 C 4.012323 4.538961 5.170778 11.532292 4.477000 28 C 4.977538 4.960441 6.513289 12.857295 5.135867 29 C 5.566565 5.072356 7.180493 13.915872 5.588314 30 C 5.295736 4.731808 6.659310 13.745455 5.415157 31 C 4.379658 4.266375 5.336994 12.507554 4.775119 32 H 2.094259 2.144530 6.876229 10.879765 1.077355 33 H 3.224549 2.146541 6.090064 12.472482 3.140075 34 H 3.485813 5.403758 1.970504 8.147481 4.730773 35 H 5.066327 5.870419 3.315025 10.915242 6.009333 36 H 7.341683 8.952933 3.340348 7.705037 8.574170 37 H 7.603967 9.498267 4.074759 5.620175 8.837381 38 H 8.823226 10.887620 5.825355 3.481972 9.999505 39 H 7.091775 9.350366 4.862273 3.484480 8.222589 40 H 5.509823 7.694880 2.492167 5.633038 6.771760 41 H 3.961284 4.908529 4.923700 10.758061 4.542995 42 H 6.478375 5.758543 8.249021 14.924081 6.355008 43 H 6.050918 5.203939 7.413688 14.634341 6.075018 44 H 3.282401 3.901273 3.764701 10.637461 4.106548 45 H 2.613194 4.194676 2.693783 8.933703 3.810654 46 H 5.622788 7.070270 2.925496 9.532112 6.709257 47 H 6.653956 7.842346 3.442645 10.483793 7.719864 48 H 5.885564 6.796038 4.133426 11.228548 6.765427 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436321 1.547783 0.000000 14 C 4.696378 2.529180 1.560433 0.000000 15 C 5.865366 3.896805 2.549785 1.529047 0.000000 16 C 5.366270 2.891886 2.504234 1.499542 2.477739 17 C 7.055548 4.643956 4.773097 3.903977 4.683673 18 C 6.702915 4.263231 4.239920 3.656831 4.326622 19 C 10.730917 8.838400 8.884828 8.882446 9.191977 20 C 7.543678 5.242796 5.251825 4.913120 5.438537 21 C 8.526951 6.306700 6.508806 6.130935 6.726416 22 C 9.481635 7.379010 7.568502 7.321338 7.830205 23 C 9.563763 7.550173 7.588019 7.508988 7.869135 24 C 8.701077 6.691078 6.546025 6.559002 6.807597 25 C 7.655412 5.490875 5.291805 5.200810 5.507403 26 C 3.285399 2.527529 1.516868 2.516052 3.004687 27 C 4.012964 3.634663 2.525448 3.555498 3.569369 28 C 4.594270 4.770252 3.793312 4.696534 4.573527 29 C 4.610229 5.105790 4.333937 5.072114 5.081785 30 C 3.982736 4.384468 3.832074 4.406080 4.702690 31 C 3.267996 3.082676 2.547075 3.133268 3.707956 32 H 3.122398 4.452602 5.121445 6.637240 7.566274 33 H 1.077265 2.825045 3.696279 4.708095 5.894011 34 H 4.693613 2.632548 1.919702 2.485205 3.015897 35 H 4.637691 2.754617 2.157690 1.089726 2.154199 36 H 7.921196 5.584537 5.822968 4.937065 5.689267 37 H 8.699760 6.482636 6.813166 6.306003 7.011221 38 H 10.306118 8.250290 8.534658 8.253743 8.806871 39 H 9.007031 7.137816 6.876287 7.026591 7.142714 40 H 7.115802 4.987099 4.558916 4.567110 4.734408 41 H 4.517769 3.892139 2.721474 3.781401 3.656761 42 H 5.433605 6.152780 5.413272 6.115519 6.038225 43 H 4.441314 5.042812 4.676275 5.094425 5.453784 44 H 2.642315 1.086435 2.182589 2.664605 4.135037 45 H 3.274047 1.087406 2.157157 2.844981 4.211322 46 H 6.178742 4.173372 2.770777 2.157402 1.088295 47 H 6.753102 4.686827 3.498805 2.163998 1.088418 48 H 5.816561 4.236165 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598629 5.684846 0.000000 20 C 3.586408 2.530903 1.466113 4.218809 0.000000 21 C 4.713985 3.015916 2.496426 3.708662 1.398726 22 C 5.964501 4.393017 3.763986 2.446815 2.417086 23 C 6.305802 5.195763 4.257614 1.427237 2.791572 24 C 5.520897 4.937779 3.753297 2.446975 2.417452 25 C 4.140234 3.760635 2.478906 3.709735 1.398107 26 C 3.835226 6.192160 5.724317 10.263401 6.737372 27 C 4.829023 7.189600 6.533416 10.541571 7.367422 28 C 6.072252 8.468128 7.877778 11.884950 8.743557 29 C 6.522443 8.910946 8.509077 12.905198 9.520548 30 C 5.828072 8.133088 7.910505 12.686975 9.048360 31 C 4.498945 6.780098 6.559992 11.430309 7.715594 32 H 7.054994 8.491488 7.722537 10.091741 8.026197 33 H 5.476281 7.188346 7.020935 11.444626 8.013696 34 H 2.477796 4.222191 3.211611 7.092535 3.809382 35 H 2.117408 4.259054 4.326420 9.774867 5.691086 36 H 3.478919 1.076091 2.207045 6.598468 2.933859 37 H 4.824918 2.719836 2.721745 4.570932 2.155494 38 H 6.851600 5.051570 4.634997 2.666802 3.396735 39 H 6.157436 5.875395 4.619372 2.667672 3.397083 40 H 3.755497 4.031167 2.676361 4.581131 2.144024 41 H 4.849689 7.105759 6.273066 9.809497 6.926047 42 H 7.579713 9.970712 9.581138 13.927792 10.589092 43 H 6.472936 8.681430 8.600558 13.558821 9.809220 44 H 3.045690 4.663145 4.600430 9.538718 5.745203 45 H 2.629415 3.927507 3.453222 7.856576 4.313500 46 H 2.745255 4.784268 4.142022 8.473437 5.015587 47 H 2.699372 4.527251 4.395818 9.380043 5.560164 48 H 3.427709 5.714061 5.375583 10.150986 6.475624 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015898 9.055256 9.003814 7.891242 6.680190 27 C 8.708970 9.622354 9.375599 8.147237 7.054318 28 C 10.085904 11.003935 10.739459 9.492788 8.420483 29 C 10.820836 11.835721 11.699298 10.512300 9.362635 30 C 10.278477 11.387184 11.411158 10.322185 9.090541 31 C 8.922154 10.050142 10.129325 9.089891 7.830314 32 H 8.945897 9.509443 9.230370 8.339625 7.699786 33 H 8.978983 10.029809 10.218236 9.385298 8.257479 34 H 5.153445 6.031257 5.848692 4.709248 3.525533 35 H 6.801672 8.063661 8.378198 7.512120 6.140206 36 H 2.910892 4.235715 5.266983 5.287547 4.292785 37 H 1.080678 2.126284 3.378875 3.862813 3.393044 38 H 2.140407 1.080172 2.151511 3.398985 3.862443 39 H 3.862539 3.399314 2.150516 1.080279 2.141602 40 H 3.385980 3.861934 3.384332 2.136881 1.079676 41 H 8.290045 9.091644 8.712546 7.427753 6.432362 42 H 11.895504 12.901762 12.739633 11.533226 10.403174 43 H 10.988152 12.147114 12.256041 11.217139 9.955634 44 H 6.706026 7.876843 8.209135 7.450307 6.202406 45 H 5.305779 6.352946 6.569288 5.800851 4.634893 46 H 6.365123 7.340212 7.212994 6.060414 4.840743 47 H 6.750592 7.895009 8.042810 7.080907 5.780450 48 H 7.781871 8.869200 8.853054 7.736132 6.466564 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380328 32 H 5.149628 5.149240 5.730198 6.281036 6.275898 33 H 3.380916 4.288221 4.715991 4.429874 3.545409 34 H 3.182047 3.591198 4.972926 5.854772 5.615181 35 H 2.708617 3.937672 4.875912 4.948123 4.036923 36 H 7.235129 8.258236 9.529975 9.937614 9.111295 37 H 8.323976 9.154067 10.513222 11.133256 10.468546 38 H 10.034897 10.648834 12.031277 12.830899 12.334170 39 H 8.109416 8.183271 9.480733 10.594551 10.544425 40 H 5.853454 6.107334 7.455484 8.452939 8.277104 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371301 2.159251 1.079847 44 H 2.896232 4.194360 5.172795 5.233393 4.260441 45 H 3.444035 4.433393 5.669204 6.124978 5.452127 46 H 3.360005 3.612951 4.718064 5.485959 5.324532 47 H 3.996496 4.612451 5.524011 5.913599 5.448414 48 H 2.664219 3.039707 3.796372 4.215549 3.950412 31 32 33 34 35 31 C 0.000000 32 H 5.733491 0.000000 33 H 2.923002 4.152120 0.000000 34 H 4.416674 5.373887 5.236180 0.000000 35 H 2.802293 7.008360 4.401450 3.493623 0.000000 36 H 7.761625 9.337856 8.024356 5.258280 5.199081 37 H 9.094259 9.389594 9.049096 5.699751 6.827039 38 H 10.982660 10.326551 10.833209 7.060540 8.936074 39 H 9.384659 8.349674 9.759209 4.970040 8.039363 40 H 7.073617 7.171920 7.730745 2.701251 5.585706 41 H 3.358152 5.069558 4.986162 3.153180 4.414159 42 H 3.376682 6.966407 5.203451 6.903964 5.945639 43 H 2.129215 6.955978 3.776899 6.532769 4.528224 44 H 2.969387 5.152374 2.546133 3.532452 2.452458 45 H 4.131318 4.677434 3.708983 2.391555 3.254600 46 H 4.352975 7.437637 6.384544 2.558639 3.053945 47 H 4.501067 8.581891 6.690654 3.844828 2.509811 48 H 3.199777 7.601572 5.768428 3.657281 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266503 0.000000 38 H 4.687854 2.450184 0.000000 39 H 6.302264 4.943057 4.290438 0.000000 40 H 4.766377 4.285162 4.942096 2.466784 0.000000 41 H 8.179009 8.846155 10.141862 7.359704 5.433514 42 H 10.992786 12.211341 13.901693 11.576838 9.474493 43 H 9.606760 11.093453 13.060323 11.493251 9.188483 44 H 5.523659 6.713977 8.682910 7.990062 5.784141 45 H 4.824683 5.494353 7.201951 6.325374 4.279429 46 H 5.801824 6.805603 8.361155 6.284876 3.967150 47 H 5.430319 6.940099 8.820113 7.494035 5.126205 48 H 6.718580 8.074009 9.858512 7.989526 5.623283 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653854 6.242866 4.712688 0.000000 45 H 4.477378 7.181870 6.118685 1.767529 0.000000 46 H 3.373989 6.437833 6.188009 4.650858 4.329034 47 H 4.722757 6.817270 6.074883 4.768518 4.904858 48 H 3.317559 5.104881 4.705940 4.427622 4.775497 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390044 0.0703933 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4045622991 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3647171490 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000008 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1630. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1365 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3190 386. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000008 0.000004329 0.000001492 2 9 0.000002391 0.000003542 0.000001637 3 9 -0.000001758 -0.000001434 -0.000000804 4 8 -0.000000725 -0.000000972 -0.000000485 5 7 0.000003706 -0.000000921 0.000000311 6 7 0.000003638 -0.000002866 -0.000000313 7 7 0.000005833 -0.000002325 0.000000237 8 7 -0.000001204 0.000000943 0.000000003 9 7 -0.000003243 -0.000006315 -0.000002710 10 6 0.000004856 -0.000003620 -0.000000354 11 6 0.000005043 -0.000000641 0.000000672 12 6 0.000002434 0.000000434 0.000000603 13 6 0.000000210 0.000000722 0.000000296 14 6 -0.000000813 0.000002545 0.000000727 15 6 -0.000003021 0.000002796 0.000000416 16 6 -0.000000680 0.000002388 0.000000737 17 6 -0.000000441 0.000002911 0.000000922 18 6 -0.000001006 0.000001171 0.000000209 19 6 -0.000003007 -0.000004943 -0.000002389 20 6 -0.000001472 -0.000000453 -0.000000433 21 6 -0.000000965 -0.000000431 -0.000000218 22 6 -0.000001321 -0.000001972 -0.000000943 23 6 -0.000002343 -0.000003528 -0.000001566 24 6 -0.000002912 -0.000003555 -0.000001589 25 6 -0.000002371 -0.000002071 -0.000001143 26 6 0.000000346 0.000000842 0.000000380 27 6 -0.000000734 -0.000000401 -0.000000279 28 6 -0.000000768 -0.000000178 -0.000000168 29 6 0.000000325 0.000001214 0.000000459 30 6 0.000001347 0.000002515 0.000001073 31 6 0.000001290 0.000002336 0.000001026 32 1 0.000005157 -0.000005168 -0.000000845 33 1 0.000005395 0.000000819 0.000001239 34 1 -0.000001021 -0.000000929 -0.000000488 35 1 -0.000000016 0.000003799 0.000001294 36 1 -0.000000146 0.000003481 0.000001174 37 1 -0.000000202 0.000000781 0.000000237 38 1 -0.000001039 -0.000001865 -0.000000837 39 1 -0.000003683 -0.000004748 -0.000002292 40 1 -0.000002847 -0.000002062 -0.000001233 41 1 -0.000001584 -0.000001506 -0.000000799 42 1 0.000000267 0.000001338 0.000000505 43 1 0.000002188 0.000003637 0.000001631 44 1 0.000003179 0.000001855 0.000001198 45 1 0.000002386 -0.000000006 0.000000420 46 1 -0.000003810 0.000001503 -0.000000166 47 1 -0.000003767 0.000004059 0.000000710 48 1 -0.000003101 0.000002951 0.000000445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006315 RMS 0.000002235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000040 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 80 DE= -3.46D-11 DEPred=-1.48D-12 R= 2.33D+01 Trust test= 2.33D+01 RLast= 3.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00205 0.00236 0.00297 0.00344 0.00615 Eigenvalues --- 0.00860 0.01141 0.01379 0.01690 0.01793 Eigenvalues --- 0.01840 0.01888 0.01925 0.02110 0.02123 Eigenvalues --- 0.02183 0.02193 0.02226 0.02238 0.02242 Eigenvalues --- 0.02249 0.02257 0.02269 0.02281 0.02287 Eigenvalues --- 0.02298 0.02312 0.02320 0.02326 0.02541 Eigenvalues --- 0.02654 0.02740 0.02935 0.03875 0.04606 Eigenvalues --- 0.04980 0.05138 0.05374 0.05456 0.05624 Eigenvalues --- 0.05705 0.05888 0.06136 0.06512 0.06886 Eigenvalues --- 0.07497 0.08142 0.08359 0.09629 0.12814 Eigenvalues --- 0.15444 0.15627 0.15851 0.15904 0.15982 Eigenvalues --- 0.15999 0.16001 0.16003 0.16004 0.16009 Eigenvalues --- 0.16049 0.16079 0.16238 0.16895 0.17385 Eigenvalues --- 0.19045 0.19343 0.20660 0.22053 0.22168 Eigenvalues --- 0.22842 0.22916 0.23158 0.23889 0.23936 Eigenvalues --- 0.24399 0.24612 0.24710 0.24986 0.25006 Eigenvalues --- 0.25315 0.25565 0.25812 0.26198 0.27071 Eigenvalues --- 0.29527 0.29893 0.30910 0.31644 0.32428 Eigenvalues --- 0.33441 0.34279 0.34744 0.34953 0.35034 Eigenvalues --- 0.35099 0.35195 0.35321 0.35841 0.35946 Eigenvalues --- 0.35954 0.35990 0.36024 0.36100 0.36164 Eigenvalues --- 0.36397 0.36483 0.36585 0.36853 0.38106 Eigenvalues --- 0.39356 0.40722 0.41549 0.42496 0.42926 Eigenvalues --- 0.43283 0.43940 0.46112 0.46244 0.46760 Eigenvalues --- 0.47197 0.47500 0.47604 0.48138 0.48355 Eigenvalues --- 0.48838 0.49372 0.50254 0.52140 0.52860 Eigenvalues --- 0.53310 0.53758 0.54777 0.55890 0.60234 Eigenvalues --- 0.63736 0.67287 1.28753 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-3.92652246D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05335696D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005056 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 -0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65388 R6 1.83695 0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 -0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05307 0.00000 0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 -0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 -0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 -0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 -0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 -0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 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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 0.000051 0.000004 NO Predicted change in Energy=-2.470857D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901848 8.101459 6.704200 2 9 0 -1.704619 11.027375 3.033249 3 9 0 2.317905 9.179424 -0.077780 4 8 0 1.178723 8.316902 4.486446 5 7 0 1.080412 11.284854 4.982746 6 7 0 2.362999 11.070269 5.339861 7 7 0 2.165399 13.019795 4.214696 8 7 0 -0.479054 7.325836 6.511566 9 7 0 3.573596 4.012789 12.031502 10 6 0 2.969521 12.137792 4.858351 11 6 0 0.983850 12.443666 4.310754 12 6 0 0.046633 10.313049 5.239231 13 6 0 0.063798 9.133622 4.237089 14 6 0 -1.256569 8.316980 4.394173 15 6 0 -1.258403 7.086952 3.485870 16 6 0 -1.425895 7.893484 5.822671 17 6 0 -2.170091 7.374641 8.070925 18 6 0 -0.876435 7.028209 7.795201 19 6 0 2.818882 4.524002 11.315295 20 6 0 0.069648 6.386336 8.713032 21 6 0 -0.206021 6.278533 10.080080 22 6 0 0.689014 5.667096 10.935955 23 6 0 1.889063 5.153225 10.434091 24 6 0 2.177889 5.258839 9.071007 25 6 0 1.273056 5.869996 8.223231 26 6 0 0.190194 9.631057 2.809688 27 6 0 1.219906 9.176774 1.992219 28 6 0 1.314248 9.633870 0.690915 29 6 0 0.417196 10.536730 0.151821 30 6 0 -0.612061 11.000288 0.959350 31 6 0 -0.703513 10.541403 2.257953 32 1 0 4.029073 12.287919 4.982864 33 1 0 0.047279 12.817218 3.931555 34 1 0 1.001543 7.861359 5.326691 35 1 0 -2.084782 8.971406 4.123445 36 1 0 -2.727166 7.231267 8.980366 37 1 0 -1.121385 6.686676 10.484301 38 1 0 0.469706 5.590235 11.990833 39 1 0 3.104925 4.861066 8.684507 40 1 0 1.490067 5.946694 7.168374 41 1 0 1.939310 8.473067 2.378988 42 1 0 0.526697 10.868996 -0.869546 43 1 0 -1.338839 11.711829 0.596621 44 1 0 -0.907923 10.830802 5.206126 45 1 0 0.197131 9.919349 6.241629 46 1 0 -0.406025 6.452286 3.720469 47 1 0 -2.172342 6.512846 3.626482 48 1 0 -1.194050 7.384750 2.440863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844607 0.000000 3 F 8.625722 5.410557 0.000000 4 O 4.649291 4.215698 4.782660 0.000000 5 N 5.381059 3.409285 5.618999 3.010767 0.000000 6 N 6.196279 4.676304 5.738307 3.116386 1.348558 7 N 7.487633 4.510276 5.761689 4.812960 2.185662 8 N 2.551202 5.225140 7.394474 2.798490 4.521399 9 N 9.328920 12.571099 13.225188 9.010476 10.429951 10 C 7.360171 5.139222 5.791540 4.236091 2.076466 11 C 6.299364 3.296326 5.629761 4.135097 1.343035 12 C 3.966208 2.905770 5.891892 2.415144 1.441834 13 C 3.993376 2.857066 4.868387 1.404375 2.493452 14 C 2.844225 3.065795 5.789563 2.437040 3.823110 15 C 3.753370 3.991354 5.465164 2.907492 5.033196 16 C 1.731700 4.204739 7.105280 2.957839 4.299818 17 C 1.712212 6.239976 9.476326 4.995088 5.949149 18 C 2.538591 6.273388 8.764438 4.102714 5.464263 19 C 8.172340 11.460724 12.317715 7.981816 9.425104 20 C 3.975781 7.546336 9.493912 4.777150 6.239563 21 C 4.689041 8.628738 10.861285 6.112381 7.259544 22 C 6.060376 9.844533 11.674421 6.989811 8.194699 23 C 6.749593 10.109038 11.264707 6.774062 8.244268 24 C 6.283788 9.208930 9.954442 5.600740 7.364183 25 C 4.971590 7.899431 8.997267 4.467640 6.313362 26 C 5.202654 2.364317 3.615052 2.348555 2.872231 27 C 6.352001 3.614043 2.343183 2.638606 3.661517 28 C 7.502222 4.067178 1.343407 4.019804 4.604371 29 C 7.738234 3.611850 2.346847 4.929151 4.933293 30 C 6.830054 2.344243 3.602206 4.779945 4.374146 31 C 5.527669 1.356269 4.054578 3.668433 3.340599 32 H 8.278110 6.185887 6.180692 4.913238 3.114602 33 H 6.214764 2.660759 5.870610 4.673427 2.126148 34 H 4.146280 4.754665 5.716504 0.972072 3.441632 35 H 2.843361 2.357977 6.089106 3.348225 4.013587 36 H 2.443088 7.129112 10.549790 6.052263 6.849101 37 H 4.411442 8.642916 11.384203 6.627397 7.500550 38 H 6.754414 10.701798 12.725940 8.015812 9.050687 39 H 7.106552 9.648409 9.800270 5.768602 7.685489 40 H 4.913999 7.288250 7.977632 3.592709 5.782797 41 H 6.502489 4.497862 2.584180 2.245943 3.927265 42 H 8.762181 4.498407 2.586498 5.968666 5.893120 43 H 7.265004 2.557231 4.498852 5.744074 5.027243 44 H 3.697199 2.322662 6.407237 3.345404 2.051715 45 H 3.622480 3.890768 6.706721 2.571387 2.056593 46 H 4.225110 4.805211 5.411448 2.564164 5.211194 47 H 3.539522 4.577298 6.402696 3.901768 5.932277 48 H 4.648257 3.725630 4.679556 3.268542 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844682 6.685051 0.000000 9 N 9.800594 12.008815 7.607230 0.000000 10 C 1.318834 1.356036 6.146601 10.855169 0.000000 11 C 2.201665 1.318032 5.759847 11.721622 2.082381 12 C 2.439070 3.586825 3.289168 9.913007 3.466703 13 C 3.202036 4.418095 2.955677 9.964663 4.225426 14 C 4.645019 5.818810 2.463788 10.009264 5.716109 15 C 5.693738 6.888558 3.133574 10.287202 6.728300 16 C 4.967977 6.462355 1.301272 8.865906 6.185769 17 C 6.454865 8.095352 2.300780 7.744557 7.708686 18 C 5.732441 7.613926 1.376304 6.844106 7.037350 19 C 8.875093 11.091621 6.465482 1.159261 9.984219 20 C 6.211037 8.284321 2.455643 5.378070 7.506469 21 C 7.213202 9.245051 3.729032 4.819456 8.466489 22 C 7.956933 10.070611 4.867342 3.501110 9.165582 23 C 7.822226 10.031957 5.070938 2.586497 9.002246 24 C 6.908578 9.155127 4.228777 3.502166 8.105131 25 C 6.045217 8.245257 2.849413 4.821269 7.313390 26 C 3.632381 4.166416 4.412011 11.316104 4.266778 27 C 4.012317 4.538961 5.170777 11.532294 4.476996 28 C 4.977531 4.960441 6.513288 12.857299 5.135861 29 C 5.566558 5.072354 7.180492 13.915872 5.588308 30 C 5.295730 4.731804 6.659309 13.745451 5.415150 31 C 4.379652 4.266371 5.336992 12.507548 4.775113 32 H 2.094259 2.144530 6.876220 10.879731 1.077355 33 H 3.224549 2.146541 6.090055 12.472452 3.140075 34 H 3.485806 5.403753 1.970503 8.147481 4.730767 35 H 5.066325 5.870418 3.315024 10.915241 6.009331 36 H 7.341730 8.952980 3.340348 7.705040 8.574220 37 H 7.604084 9.498383 4.074768 5.620174 8.837505 38 H 8.823309 10.887702 5.825360 3.481972 9.999594 39 H 7.091637 9.350229 4.862269 3.484480 8.222442 40 H 5.509673 7.694741 2.492160 5.633036 6.771608 41 H 3.961280 4.908531 4.923700 10.758067 4.542993 42 H 6.478368 5.758541 8.249020 14.924082 6.355001 43 H 6.050912 5.203934 7.413686 14.634335 6.075010 44 H 3.282402 3.901272 3.764691 10.637438 4.106548 45 H 2.613196 4.194676 2.693771 8.933678 3.810656 46 H 5.622783 7.070265 2.925516 9.532146 6.709251 47 H 6.653953 7.842345 3.442657 10.483818 7.719862 48 H 5.885562 6.796037 4.133438 11.228576 6.765425 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436322 1.547783 0.000000 14 C 4.696379 2.529180 1.560432 0.000000 15 C 5.865365 3.896806 2.549785 1.529047 0.000000 16 C 5.366276 2.891892 2.504236 1.499542 2.477738 17 C 7.055582 4.643985 4.773109 3.903976 4.683660 18 C 6.702925 4.263239 4.239925 3.656832 4.326625 19 C 10.730891 8.838381 8.884824 8.882450 9.192000 20 C 7.543676 5.242794 5.251826 4.913123 5.438547 21 C 8.527003 6.306740 6.508831 6.130943 6.726415 22 C 9.481672 7.379038 7.568521 7.321345 7.830210 23 C 9.563744 7.550159 7.588017 7.508992 7.869156 24 C 8.701004 6.691024 6.545999 6.559002 6.807632 25 C 7.655341 5.490819 5.291776 5.200810 5.507436 26 C 3.285400 2.527529 1.516868 2.516051 3.004684 27 C 4.012967 3.634663 2.525448 3.555496 3.569364 28 C 4.594273 4.770253 3.793312 4.696532 4.573521 29 C 4.610230 5.105790 4.333937 5.072113 5.081779 30 C 3.982735 4.384468 3.832074 4.406080 4.702686 31 C 3.267995 3.082675 2.547075 3.133268 3.707953 32 H 3.122399 4.452602 5.121443 6.637238 7.566270 33 H 1.077265 2.825045 3.696282 4.708097 5.894013 34 H 4.693610 2.632544 1.919701 2.485206 3.015905 35 H 4.637690 2.754617 2.157689 1.089726 2.154199 36 H 7.921238 5.584571 5.822982 4.937063 5.689251 37 H 8.699863 6.482716 6.813213 6.306015 7.011207 38 H 10.306186 8.250339 8.534689 8.253751 8.806868 39 H 9.006913 7.137730 6.876243 7.026588 7.142760 40 H 7.115679 4.986998 4.558858 4.567106 4.734460 41 H 4.517774 3.892140 2.721474 3.781399 3.656757 42 H 5.433607 6.152780 5.413272 6.115518 6.038219 43 H 4.441312 5.042812 4.676275 5.094425 5.453780 44 H 2.642314 1.086435 2.182589 2.664606 4.135037 45 H 3.274047 1.087406 2.157157 2.844982 4.211325 46 H 6.178739 4.173371 2.770775 2.157402 1.088295 47 H 6.753103 4.686828 3.498804 2.163998 1.088418 48 H 5.816560 4.236166 2.804846 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598631 5.684847 0.000000 20 C 3.586409 2.530904 1.466113 4.218809 0.000000 21 C 4.713989 3.015912 2.496426 3.708662 1.398727 22 C 5.964505 4.393015 3.763987 2.446815 2.417087 23 C 6.305804 5.195765 4.257616 1.427237 2.791573 24 C 5.520897 4.937784 3.753299 2.446974 2.417453 25 C 4.140233 3.760640 2.478907 3.709735 1.398107 26 C 3.835227 6.192170 5.724321 10.263399 6.737374 27 C 4.829022 7.189605 6.533420 10.541573 7.367425 28 C 6.072252 8.468133 7.877781 11.884954 8.743561 29 C 6.522444 8.910952 8.509081 12.905198 9.520551 30 C 5.828074 8.133097 7.910509 12.686971 9.048362 31 C 4.498948 6.780109 6.559996 11.430303 7.715595 32 H 7.054999 8.491528 7.722551 10.091712 8.026200 33 H 5.476287 7.188377 7.020942 11.444599 8.013692 34 H 2.477798 4.222200 3.211617 7.092535 3.809386 35 H 2.117408 4.259053 4.326419 9.774867 5.691086 36 H 3.478919 1.076091 2.207046 6.598472 2.933861 37 H 4.824926 2.719828 2.721747 4.570931 2.155495 38 H 6.851604 5.051565 4.634997 2.666802 3.396735 39 H 6.157434 5.875401 4.619373 2.667673 3.397083 40 H 3.755495 4.031176 2.676363 4.581130 2.144025 41 H 4.849688 7.105763 6.273069 9.809502 6.926051 42 H 7.579713 9.970717 9.581141 13.927793 10.589095 43 H 6.472939 8.681440 8.600562 13.558815 9.809222 44 H 3.045696 4.663174 4.600436 9.538698 5.745199 45 H 2.629423 3.927543 3.453233 7.856554 4.313497 46 H 2.745258 4.784259 4.142030 8.473470 5.015605 47 H 2.699368 4.527225 4.395815 9.380067 5.560171 48 H 3.427709 5.714049 5.375587 10.151012 6.475636 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782270 2.421044 1.397344 0.000000 25 C 2.408829 2.782291 2.404397 1.382375 0.000000 26 C 8.015922 9.055276 9.003813 7.891219 6.680166 27 C 8.708993 9.622375 9.375603 8.147220 7.054298 28 C 10.085927 11.003956 10.739463 9.492772 8.420465 29 C 10.820858 11.835741 11.699299 10.512281 9.362615 30 C 10.278500 11.387202 11.411156 10.322163 9.090519 31 C 8.922177 10.050161 10.129322 9.089867 7.830289 32 H 8.945969 9.509500 9.230351 8.339530 7.699698 33 H 8.979027 10.029840 10.218216 9.385232 8.257416 34 H 5.153470 6.031277 5.848694 4.709226 3.525506 35 H 6.801677 8.063665 8.378198 7.512116 6.140201 36 H 2.910884 4.235711 5.266987 5.287556 4.292795 37 H 1.080678 2.126282 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398984 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384331 2.136880 1.079676 41 H 8.290069 9.091666 8.712552 7.427739 6.432344 42 H 11.895526 12.901781 12.739635 11.533209 10.403156 43 H 10.988175 12.147132 12.256038 11.217116 9.955611 44 H 6.706061 7.876866 8.209119 7.450256 6.202354 45 H 5.305825 6.352975 6.569270 5.800788 4.634827 46 H 6.365128 7.340223 7.213024 6.060461 4.840790 47 H 6.750574 7.895001 8.042830 7.080953 5.780495 48 H 7.781873 8.869208 8.853078 7.736167 6.466597 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380328 32 H 5.149622 5.149233 5.730190 6.281026 6.275889 33 H 3.380922 4.288229 4.716001 4.429882 3.545415 34 H 3.182047 3.591198 4.972926 5.854772 5.615181 35 H 2.708617 3.937672 4.875912 4.948124 4.036925 36 H 7.235139 8.258242 9.529980 9.937621 9.111305 37 H 8.324019 9.154107 10.513261 11.133296 10.468588 38 H 10.034929 10.648866 12.031308 12.830931 12.334201 39 H 8.109375 8.183236 9.480701 10.594516 10.544386 40 H 5.853405 6.107290 7.455445 8.452899 8.277060 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371301 2.159251 1.079847 44 H 2.896232 4.194361 5.172796 5.233394 4.260442 45 H 3.444035 4.433393 5.669204 6.124978 5.452127 46 H 3.359997 3.612939 4.718051 5.485947 5.324523 47 H 3.996494 4.612448 5.524007 5.913596 5.448413 48 H 2.664219 3.039706 3.796369 4.215544 3.950406 31 32 33 34 35 31 C 0.000000 32 H 5.733483 0.000000 33 H 2.923006 4.152120 0.000000 34 H 4.416674 5.373880 5.236178 0.000000 35 H 2.802295 7.008358 4.401451 3.493624 0.000000 36 H 7.761637 9.337908 8.024394 5.258291 5.199079 37 H 9.094303 9.389726 9.049188 5.699793 6.827050 38 H 10.982690 10.326650 10.833268 7.060570 8.936080 39 H 9.384617 8.349512 9.759104 4.970000 8.039355 40 H 7.073570 7.171760 7.730636 2.701184 5.585698 41 H 3.358152 5.069554 4.986171 3.153180 4.414158 42 H 3.376682 6.966397 5.203459 6.903964 5.945640 43 H 2.129215 6.955968 3.776903 6.532769 4.528227 44 H 2.969387 5.152375 2.546132 3.532448 2.452457 45 H 4.131318 4.677435 3.708982 2.391550 3.254600 46 H 4.352968 7.437630 6.384544 2.558649 3.053945 47 H 4.501067 8.581887 6.690657 3.844833 2.509813 48 H 3.199773 7.601569 5.768429 3.657293 2.478299 36 37 38 39 40 36 H 0.000000 37 H 2.266481 0.000000 38 H 4.687845 2.450182 0.000000 39 H 6.302275 4.943056 4.290438 0.000000 40 H 4.766392 4.285163 4.942096 2.466782 0.000000 41 H 8.179013 8.846194 10.141894 7.359672 5.433470 42 H 10.992791 12.211381 13.901724 11.576805 9.474455 43 H 9.606772 11.093497 13.060353 11.493211 9.188440 44 H 5.523693 6.714051 8.682952 7.989983 5.784055 45 H 4.824725 5.494444 7.202005 6.325278 4.279314 46 H 5.801812 6.805594 8.361158 6.284937 3.967221 47 H 5.430288 6.940058 8.820090 7.494100 5.126282 48 H 6.718564 8.074000 9.858514 7.989571 5.623331 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653855 6.242867 4.712689 0.000000 45 H 4.477378 7.181870 6.118685 1.767529 0.000000 46 H 3.373977 6.437820 6.188001 4.650858 4.329038 47 H 4.722752 6.817267 6.074884 4.768519 4.904860 48 H 3.317561 5.104875 4.705933 4.427621 4.775500 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390042 0.0703935 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4042792113 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3644340653 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000023 -0.000018 0.000023 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2537. Iteration 1 A*A^-1 deviation from orthogonality is 3.84D-15 for 3558 3309. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2537. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1304 830. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000033 0.000004273 0.000001456 2 9 0.000002376 0.000003546 0.000001650 3 9 -0.000001748 -0.000001427 -0.000000821 4 8 -0.000000792 -0.000000968 -0.000000379 5 7 0.000003689 -0.000000880 0.000000332 6 7 0.000003674 -0.000002921 -0.000000274 7 7 0.000005774 -0.000002302 0.000000244 8 7 -0.000001201 0.000000892 0.000000054 9 7 -0.000003302 -0.000006275 -0.000002771 10 6 0.000004789 -0.000003655 -0.000000399 11 6 0.000005127 -0.000000568 0.000000682 12 6 0.000002444 0.000000348 0.000000556 13 6 0.000000311 0.000000828 0.000000267 14 6 -0.000000790 0.000002526 0.000000741 15 6 -0.000002997 0.000002808 0.000000468 16 6 -0.000000788 0.000002434 0.000000677 17 6 -0.000000396 0.000003005 0.000000947 18 6 -0.000001042 0.000001063 0.000000194 19 6 -0.000002763 -0.000005129 -0.000002144 20 6 -0.000001460 -0.000000454 -0.000000335 21 6 -0.000000975 -0.000000391 -0.000000340 22 6 -0.000001389 -0.000001869 -0.000000931 23 6 -0.000002447 -0.000003465 -0.000001582 24 6 -0.000002965 -0.000003564 -0.000001785 25 6 -0.000002411 -0.000002074 -0.000001150 26 6 0.000000319 0.000000848 0.000000311 27 6 -0.000000748 -0.000000391 -0.000000277 28 6 -0.000000788 -0.000000181 -0.000000133 29 6 0.000000325 0.000001233 0.000000439 30 6 0.000001348 0.000002493 0.000001092 31 6 0.000001330 0.000002283 0.000001015 32 1 0.000005146 -0.000005153 -0.000000838 33 1 0.000005418 0.000000795 0.000001241 34 1 -0.000001013 -0.000000901 -0.000000545 35 1 -0.000000020 0.000003812 0.000001291 36 1 -0.000000090 0.000003467 0.000001175 37 1 -0.000000168 0.000000860 0.000000235 38 1 -0.000001001 -0.000001844 -0.000000795 39 1 -0.000003663 -0.000004809 -0.000002282 40 1 -0.000002882 -0.000002102 -0.000001218 41 1 -0.000001581 -0.000001487 -0.000000795 42 1 0.000000274 0.000001337 0.000000507 43 1 0.000002178 0.000003639 0.000001634 44 1 0.000003172 0.000001850 0.000001181 45 1 0.000002395 -0.000000016 0.000000427 46 1 -0.000003834 0.000001497 -0.000000179 47 1 -0.000003786 0.000004043 0.000000703 48 1 -0.000003083 0.000002943 0.000000452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006275 RMS 0.000002236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000043 Search for a local minimum. Step number 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 81 DE= -2.59D-11 DEPred=-2.47D-11 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00211 0.00262 0.00293 0.00348 0.00612 Eigenvalues --- 0.00858 0.01142 0.01378 0.01690 0.01793 Eigenvalues --- 0.01840 0.01887 0.01926 0.02110 0.02123 Eigenvalues --- 0.02183 0.02193 0.02227 0.02235 0.02242 Eigenvalues --- 0.02249 0.02257 0.02269 0.02281 0.02286 Eigenvalues --- 0.02299 0.02311 0.02320 0.02327 0.02535 Eigenvalues --- 0.02645 0.02739 0.02948 0.03873 0.04599 Eigenvalues --- 0.04983 0.05113 0.05377 0.05450 0.05623 Eigenvalues --- 0.05704 0.05895 0.06105 0.06511 0.06860 Eigenvalues --- 0.07498 0.08055 0.08302 0.09626 0.12808 Eigenvalues --- 0.15443 0.15583 0.15849 0.15905 0.15983 Eigenvalues --- 0.15999 0.16001 0.16003 0.16004 0.16009 Eigenvalues --- 0.16047 0.16074 0.16239 0.16877 0.17387 Eigenvalues --- 0.19056 0.19341 0.20736 0.22053 0.22176 Eigenvalues --- 0.22844 0.22925 0.23172 0.23893 0.23943 Eigenvalues --- 0.24449 0.24613 0.24722 0.24987 0.25004 Eigenvalues --- 0.25316 0.25576 0.25802 0.26168 0.27091 Eigenvalues --- 0.29510 0.29871 0.30885 0.31621 0.32384 Eigenvalues --- 0.33463 0.34294 0.34728 0.34953 0.35035 Eigenvalues --- 0.35098 0.35185 0.35319 0.35841 0.35945 Eigenvalues --- 0.35954 0.35990 0.36024 0.36099 0.36167 Eigenvalues --- 0.36396 0.36484 0.36582 0.36867 0.38098 Eigenvalues --- 0.39348 0.40747 0.41554 0.42484 0.42923 Eigenvalues --- 0.43250 0.43895 0.46106 0.46247 0.46743 Eigenvalues --- 0.47178 0.47493 0.47600 0.48129 0.48340 Eigenvalues --- 0.48834 0.49372 0.50229 0.52203 0.52896 Eigenvalues --- 0.53313 0.53764 0.54764 0.55864 0.60236 Eigenvalues --- 0.63685 0.67306 1.28754 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-5.04244730D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11294808D-03 Quartic linear search produced a step of -0.23600. Iteration 1 RMS(Cart)= 0.00001190 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 -0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 -0.00000 0.00000 -0.00000 0.00000 3.23561 R3 2.56298 0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 0.00000 -0.00000 0.00000 0.00000 2.53867 R5 2.65388 -0.00000 -0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 -0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 0.00000 -0.00000 0.00000 0.00000 2.54841 R8 2.53797 0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 0.00000 -0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 -0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 -0.00000 -0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 0.00000 0.00000 -0.00000 0.00000 2.45905 R14 2.60084 0.00000 -0.00000 0.00000 -0.00000 2.60084 R15 2.19069 -0.00000 -0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 -0.00000 -0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 -0.00000 -0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 0.00000 -0.00000 0.00000 -0.00000 2.86647 R23 2.88948 -0.00000 -0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 -0.00000 -0.00000 0.00000 -0.00000 2.83372 R25 2.05928 0.00000 -0.00000 0.00000 -0.00000 2.05928 R26 2.05658 -0.00000 -0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 -0.00000 -0.00000 0.00000 -0.00000 2.58387 R30 2.03352 -0.00000 0.00000 -0.00000 0.00000 2.03352 R31 2.77055 0.00000 -0.00000 0.00000 0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 -0.00000 -0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 0.00000 -0.00000 0.00000 0.00000 2.64204 R35 2.60992 0.00000 0.00000 -0.00000 0.00000 2.60992 R36 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 -0.00000 -0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 -0.00000 0.00000 -0.00000 0.00000 2.04029 R43 2.62865 -0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 0.00000 -0.00000 0.00000 0.00000 2.62655 R45 2.61249 -0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 -0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 0.00000 -0.00000 0.00000 0.00000 2.62281 R49 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 0.00000 -0.00000 0.00000 0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85595 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-0.00000 0.00000 0.00000 0.00534 D101 3.13375 0.00000 0.00000 0.00000 0.00000 3.13375 D102 -0.01043 -0.00000 0.00000 0.00000 0.00000 -0.01043 D103 -0.00195 0.00000 -0.00000 -0.00000 -0.00000 -0.00195 D104 3.13706 -0.00000 -0.00000 -0.00000 -0.00000 3.13706 D105 0.02911 -0.00000 -0.00000 -0.00000 -0.00000 0.02911 D106 -3.13400 -0.00000 -0.00000 -0.00000 -0.00000 -3.13400 D107 -3.11849 -0.00000 0.00000 0.00000 0.00000 -3.11849 D108 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D109 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D110 -0.00111 -0.00000 0.00000 0.00000 0.00000 -0.00111 D111 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D112 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D113 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13831 D114 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 D115 0.00455 -0.00000 -0.00000 -0.00000 -0.00000 0.00455 D116 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D117 -0.00481 0.00000 0.00000 0.00000 0.00000 -0.00481 D118 3.13356 0.00000 -0.00000 -0.00000 -0.00000 3.13355 D119 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D120 -0.00300 0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12212 -0.00000 -0.00000 -0.00000 -0.00000 3.12212 D122 0.00185 -0.00000 -0.00000 -0.00000 -0.00000 0.00185 D123 -0.01631 -0.00000 -0.00000 -0.00000 -0.00000 -0.01631 D124 -3.13658 0.00000 -0.00000 0.00000 0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.152876D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901844 8.101466 6.704201 2 9 0 -1.704621 11.027369 3.033247 3 9 0 2.317913 9.179432 -0.077777 4 8 0 1.178724 8.316901 4.486446 5 7 0 1.080406 11.284854 4.982748 6 7 0 2.362994 11.070273 5.339862 7 7 0 2.165387 13.019801 4.214702 8 7 0 -0.479054 7.325830 6.511563 9 7 0 3.573593 4.012781 12.031500 10 6 0 2.969512 12.137798 4.858354 11 6 0 0.983841 12.443668 4.310759 12 6 0 0.046630 10.313046 5.239231 13 6 0 0.063798 9.133620 4.237088 14 6 0 -1.256568 8.316976 4.394170 15 6 0 -1.258399 7.086948 3.485868 16 6 0 -1.425894 7.893481 5.822669 17 6 0 -2.170086 7.374651 8.070927 18 6 0 -0.876434 7.028211 7.795200 19 6 0 2.818880 4.523996 11.315293 20 6 0 0.069649 6.386337 8.713031 21 6 0 -0.206011 6.278552 10.080082 22 6 0 0.689023 5.667113 10.935957 23 6 0 1.889062 5.153222 10.434089 24 6 0 2.177879 5.258817 9.071002 25 6 0 1.273047 5.869977 8.223226 26 6 0 0.190195 9.631056 2.809688 27 6 0 1.219910 9.176777 1.992220 28 6 0 1.314253 9.633874 0.690917 29 6 0 0.417200 10.536733 0.151822 30 6 0 -0.612059 11.000287 0.959350 31 6 0 -0.703513 10.541401 2.257952 32 1 0 4.029064 12.287928 4.982867 33 1 0 0.047268 12.817218 3.931561 34 1 0 1.001544 7.861358 5.326691 35 1 0 -2.084780 8.971402 4.123442 36 1 0 -2.727159 7.231282 8.980370 37 1 0 -1.121366 6.686711 10.484305 38 1 0 0.469723 5.590267 11.990838 39 1 0 3.104907 4.861028 8.684499 40 1 0 1.490051 5.946661 7.168367 41 1 0 1.939316 8.473071 2.378990 42 1 0 0.526703 10.869000 -0.869544 43 1 0 -1.338839 11.711827 0.596620 44 1 0 -0.907928 10.830797 5.206125 45 1 0 0.197128 9.919345 6.241629 46 1 0 -0.406021 6.452283 3.720468 47 1 0 -2.172338 6.512841 3.626479 48 1 0 -1.194045 7.384745 2.440861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844601 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649289 4.215697 4.782661 0.000000 5 N 5.381048 3.409285 5.618998 3.010769 0.000000 6 N 6.196270 4.676302 5.738303 3.116387 1.348558 7 N 7.487620 4.510275 5.761690 4.812963 2.185662 8 N 2.551202 5.225140 7.394476 2.798490 4.521400 9 N 9.328920 12.571100 13.225188 9.010476 10.429954 10 C 7.360160 5.139220 5.791537 4.236094 2.076466 11 C 6.299351 3.296325 5.629763 4.135099 1.343035 12 C 3.966198 2.905771 5.891892 2.415144 1.441834 13 C 3.993373 2.857066 4.868387 1.404375 2.493453 14 C 2.844226 3.065795 5.789565 2.437040 3.823110 15 C 3.753375 3.991353 5.465169 2.907493 5.033197 16 C 1.731700 4.204737 7.105282 2.957839 4.299816 17 C 1.712212 6.239970 9.476326 4.995084 5.949138 18 C 2.538591 6.273385 8.764438 4.102712 5.464259 19 C 8.172340 11.460724 12.317715 7.981816 9.425106 20 C 3.975781 7.546334 9.493913 4.777148 6.239561 21 C 4.689041 8.628730 10.861280 6.112375 7.259529 22 C 6.060376 9.844526 11.674417 6.989805 8.194687 23 C 6.749592 10.109037 11.264707 6.774061 8.244269 24 C 6.283787 9.208935 9.954446 5.600744 7.364197 25 C 4.971589 7.899436 8.997272 4.467646 6.313376 26 C 5.202652 2.364317 3.615052 2.348555 2.872231 27 C 6.352001 3.614043 2.343183 2.638607 3.661517 28 C 7.502222 4.067178 1.343407 4.019805 4.604371 29 C 7.738233 3.611850 2.346847 4.929152 4.933292 30 C 6.830051 2.344243 3.602206 4.779945 4.374145 31 C 5.527665 1.356269 4.054578 3.668433 3.340599 32 H 8.278101 6.185885 6.180689 4.913240 3.114602 33 H 6.214750 2.660760 5.870614 4.673430 2.126148 34 H 4.146278 4.754665 5.716505 0.972072 3.441634 35 H 2.843361 2.357976 6.089107 3.348225 4.013586 36 H 2.443088 7.129105 10.549790 6.052260 6.849086 37 H 4.411442 8.642903 11.384195 6.627386 7.500524 38 H 6.754414 10.701789 12.725934 8.015804 9.050668 39 H 7.106551 9.648418 9.800278 5.768612 7.685513 40 H 4.913998 7.288260 7.977642 3.592723 5.782823 41 H 6.502490 4.497863 2.584180 2.245943 3.927265 42 H 8.762180 4.498407 2.586498 5.968667 5.893118 43 H 7.265001 2.557231 4.498852 5.744075 5.027242 44 H 3.697186 2.322663 6.407237 3.345404 2.051715 45 H 3.622470 3.890768 6.706720 2.571386 2.056593 46 H 4.225115 4.805211 5.411453 2.564165 5.211196 47 H 3.539531 4.577297 6.402701 3.901768 5.932277 48 H 4.648261 3.725631 4.679561 3.268542 5.181232 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844685 6.685053 0.000000 9 N 9.800600 12.008821 7.607230 0.000000 10 C 1.318834 1.356036 6.146604 10.855176 0.000000 11 C 2.201665 1.318032 5.759849 11.721626 2.082381 12 C 2.439070 3.586825 3.289169 9.913008 3.466703 13 C 3.202036 4.418096 2.955678 9.964663 4.225427 14 C 4.645019 5.818810 2.463788 10.009263 5.716109 15 C 5.693739 6.888560 3.133572 10.287199 6.728301 16 C 4.967976 6.462354 1.301272 8.865906 6.185768 17 C 6.454855 8.095339 2.300780 7.744557 7.708675 18 C 5.732438 7.613921 1.376304 6.844106 7.037347 19 C 8.875097 11.091625 6.465482 1.159261 9.984224 20 C 6.211035 8.284318 2.455643 5.378069 7.506467 21 C 7.213187 9.245034 3.729031 4.819456 8.466473 22 C 7.956921 10.070598 4.867341 3.501111 9.165569 23 C 7.822229 10.031959 5.070938 2.586498 9.002250 24 C 6.908596 9.155145 4.228778 3.502167 8.105151 25 C 6.045234 8.245273 2.849414 4.821269 7.313409 26 C 3.632379 4.166418 4.412011 11.316104 4.266777 27 C 4.012315 4.538963 5.170778 11.532294 4.476994 28 C 4.977528 4.960442 6.513289 12.857299 5.135859 29 C 5.566555 5.072354 7.180492 13.915872 5.588304 30 C 5.295727 4.731803 6.659309 13.745451 5.415147 31 C 4.379650 4.266371 5.336992 12.507548 4.775111 32 H 2.094259 2.144530 6.876224 10.879740 1.077355 33 H 3.224549 2.146541 6.090055 12.472454 3.140075 34 H 3.485808 5.403757 1.970503 8.147481 4.730770 35 H 5.066324 5.870417 3.315024 10.915241 6.009329 36 H 7.341718 8.952963 3.340348 7.705039 8.574205 37 H 7.604057 9.498352 4.074766 5.620174 8.837475 38 H 8.823289 10.887679 5.825359 3.481972 9.999572 39 H 7.091668 9.350260 4.862271 3.484480 8.222475 40 H 5.509706 7.694772 2.492162 5.633037 6.771643 41 H 3.961278 4.908533 4.923701 10.758066 4.542992 42 H 6.478364 5.758541 8.249021 14.924082 6.354997 43 H 6.050909 5.203932 7.413686 14.634335 6.075007 44 H 3.282402 3.901272 3.764690 10.637439 4.106548 45 H 2.613196 4.194675 2.693772 8.933679 3.810656 46 H 5.622785 7.070269 2.925514 9.532143 6.709254 47 H 6.653954 7.842346 3.442655 10.483816 7.719863 48 H 5.885563 6.796039 4.133437 11.228573 6.765426 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436323 1.547783 0.000000 14 C 4.696379 2.529180 1.560433 0.000000 15 C 5.865367 3.896806 2.549785 1.529047 0.000000 16 C 5.366273 2.891889 2.504236 1.499542 2.477738 17 C 7.055569 4.643975 4.773106 3.903977 4.683664 18 C 6.702919 4.263234 4.239923 3.656832 4.326626 19 C 10.730893 8.838382 8.884824 8.882449 9.191997 20 C 7.543673 5.242791 5.251825 4.913122 5.438547 21 C 8.526986 6.306728 6.508825 6.130941 6.726417 22 C 9.481659 7.379028 7.568515 7.321343 7.830211 23 C 9.563744 7.550159 7.588016 7.508991 7.869154 24 C 8.701018 6.691033 6.546004 6.559002 6.807627 25 C 7.655355 5.490828 5.291782 5.200810 5.507432 26 C 3.285402 2.527529 1.516868 2.516052 3.004685 27 C 4.012970 3.634663 2.525448 3.555498 3.569368 28 C 4.594275 4.770252 3.793312 4.696533 4.573524 29 C 4.610231 5.105790 4.333937 5.072114 5.081782 30 C 3.982736 4.384467 3.832074 4.406080 4.702688 31 C 3.267996 3.082675 2.547075 3.133268 3.707954 32 H 3.122398 4.452602 5.121443 6.637238 7.566272 33 H 1.077265 2.825045 3.696284 4.708097 5.894015 34 H 4.693612 2.632544 1.919701 2.485206 3.015905 35 H 4.637688 2.754616 2.157689 1.089726 2.154199 36 H 7.921222 5.584559 5.822977 4.937064 5.689257 37 H 8.699834 6.482694 6.813201 6.306012 7.011212 38 H 10.306165 8.250324 8.534680 8.253749 8.806871 39 H 9.006939 7.137747 6.876253 7.026589 7.142753 40 H 7.115706 4.987018 4.558871 4.567108 4.734451 41 H 4.517776 3.892139 2.721474 3.781401 3.656761 42 H 5.433608 6.152779 5.413272 6.115519 6.038222 43 H 4.441312 5.042811 4.676275 5.094425 5.453781 44 H 2.642313 1.086435 2.182589 2.664604 4.135036 45 H 3.274046 1.087406 2.157157 2.844982 4.211324 46 H 6.178742 4.173371 2.770775 2.157402 1.088295 47 H 6.753104 4.686827 3.498804 2.163998 1.088418 48 H 5.816563 4.236166 2.804847 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598630 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713988 3.015913 2.496426 3.708662 1.398727 22 C 5.964504 4.393015 3.763987 2.446815 2.417087 23 C 6.305804 5.195764 4.257615 1.427237 2.791573 24 C 5.520897 4.937783 3.753298 2.446975 2.417453 25 C 4.140233 3.760639 2.478907 3.709735 1.398107 26 C 3.835227 6.192167 5.724319 10.263399 6.737373 27 C 4.829023 7.189604 6.533419 10.541573 7.367425 28 C 6.072253 8.468132 7.877781 11.884954 8.743560 29 C 6.522444 8.910950 8.509080 12.905198 9.520550 30 C 5.828073 8.133094 7.910508 12.686971 9.048360 31 C 4.498947 6.780105 6.559994 11.430303 7.715593 32 H 7.054999 8.491518 7.722548 10.091720 8.026199 33 H 5.476284 7.188363 7.020936 11.444600 8.013688 34 H 2.477798 4.222197 3.211615 7.092535 3.809385 35 H 2.117408 4.259053 4.326419 9.774867 5.691085 36 H 3.478919 1.076091 2.207046 6.598470 2.933861 37 H 4.824924 2.719829 2.721746 4.570931 2.155494 38 H 6.851604 5.051566 4.634997 2.666802 3.396735 39 H 6.157435 5.875400 4.619373 2.667673 3.397083 40 H 3.755496 4.031175 2.676363 4.581131 2.144025 41 H 4.849689 7.105763 6.273069 9.809502 6.926051 42 H 7.579714 9.970716 9.581140 13.927793 10.589094 43 H 6.472938 8.681436 8.600560 13.558815 9.809220 44 H 3.045692 4.663162 4.600430 9.538698 5.745195 45 H 2.629421 3.927532 3.453227 7.856554 4.313494 46 H 2.745258 4.784264 4.142031 8.473467 5.015605 47 H 2.699369 4.527233 4.395817 9.380064 5.560172 48 H 3.427709 5.714053 5.375587 10.151009 6.475635 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397344 0.000000 25 C 2.408830 2.782291 2.404397 1.382375 0.000000 26 C 8.015915 9.055270 9.003813 7.891224 6.680171 27 C 8.708988 9.622370 9.375602 8.147225 7.054303 28 C 10.085922 11.003952 10.739463 9.492776 8.420470 29 C 10.820852 11.835736 11.699299 10.512286 9.362620 30 C 10.278493 11.387197 11.411155 10.322167 9.090523 31 C 8.922170 10.050155 10.129321 9.089871 7.830293 32 H 8.945953 9.509487 9.230356 8.339553 7.699718 33 H 8.979011 10.029827 10.218216 9.385243 8.257427 34 H 5.153464 6.031272 5.848693 4.709230 3.525511 35 H 6.801675 8.063664 8.378198 7.512117 6.140202 36 H 2.910885 4.235711 5.266986 5.287554 4.292793 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398984 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384331 2.136880 1.079676 41 H 8.290064 9.091662 8.712551 7.427743 6.432349 42 H 11.895521 12.901777 12.739634 11.533213 10.403160 43 H 10.988168 12.147126 12.256037 11.217120 9.955616 44 H 6.706048 7.876855 8.209118 7.450264 6.202361 45 H 5.305810 6.352964 6.569269 5.800797 4.634837 46 H 6.365130 7.340224 7.213021 6.060455 4.840783 47 H 6.750580 7.895005 8.042828 7.080945 5.780487 48 H 7.781875 8.869208 8.853075 7.736162 6.466592 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380328 32 H 5.149621 5.149231 5.730187 6.281022 6.275885 33 H 3.380925 4.288233 4.716005 4.429886 3.545418 34 H 3.182047 3.591199 4.972927 5.854772 5.615181 35 H 2.708617 3.937672 4.875913 4.948124 4.036925 36 H 7.235136 8.258241 9.529979 9.937618 9.111301 37 H 8.324008 9.154098 10.513252 11.133286 10.468577 38 H 10.034920 10.648859 12.031301 12.830923 12.334192 39 H 8.109384 8.183245 9.480710 10.594525 10.544395 40 H 5.853416 6.107300 7.455455 8.452909 8.277070 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896233 4.194361 5.172796 5.233394 4.260442 45 H 3.444035 4.433392 5.669203 6.124977 5.452127 46 H 3.359999 3.612943 4.718055 5.485951 5.324525 47 H 3.996496 4.612451 5.524010 5.913599 5.448415 48 H 2.664220 3.039710 3.796373 4.215547 3.950409 31 32 33 34 35 31 C 0.000000 32 H 5.733481 0.000000 33 H 2.923009 4.152120 0.000000 34 H 4.416674 5.373883 5.236180 0.000000 35 H 2.802294 7.008356 4.401449 3.493623 0.000000 36 H 7.761633 9.337894 8.024376 5.258288 5.199079 37 H 9.094291 9.389696 9.049160 5.699783 6.827047 38 H 10.982681 10.326627 10.833247 7.060562 8.936078 39 H 9.384626 8.349550 9.759126 4.970009 8.039358 40 H 7.073580 7.171797 7.730659 2.701198 5.585700 41 H 3.358152 5.069552 4.986175 3.153181 4.414159 42 H 3.376682 6.966392 5.203462 6.903964 5.945640 43 H 2.129215 6.955964 3.776905 6.532769 4.528226 44 H 2.969388 5.152375 2.546131 3.532447 2.452455 45 H 4.131318 4.677435 3.708981 2.391549 3.254600 46 H 4.352969 7.437633 6.384547 2.558648 3.053945 47 H 4.501068 8.581889 6.690658 3.844833 2.509813 48 H 3.199774 7.601570 5.768432 3.657292 2.478299 36 37 38 39 40 36 H 0.000000 37 H 2.266484 0.000000 38 H 4.687846 2.450182 0.000000 39 H 6.302273 4.943056 4.290438 0.000000 40 H 4.766389 4.285163 4.942096 2.466783 0.000000 41 H 8.179013 8.846185 10.141888 7.359681 5.433481 42 H 10.992790 12.211371 13.901716 11.576813 9.474465 43 H 9.606767 11.093484 13.060344 11.493220 9.188450 44 H 5.523679 6.714029 8.682937 7.989997 5.784071 45 H 4.824712 5.494420 7.201988 6.325296 4.279336 46 H 5.801818 6.805598 8.361161 6.284927 3.967209 47 H 5.430298 6.940069 8.820098 7.494088 5.126267 48 H 6.718569 8.074003 9.858516 7.989565 5.623323 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653855 6.242867 4.712689 0.000000 45 H 4.477377 7.181869 6.118685 1.767529 0.000000 46 H 3.373982 6.437824 6.188003 4.650857 4.329037 47 H 4.722756 6.817270 6.074885 4.768518 4.904860 48 H 3.317564 5.104879 4.705936 4.427621 4.775500 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390043 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4044532212 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3646080731 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000009 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= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 27. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3046 1659. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 27. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2064 290. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000020 0.000004419 0.000001506 2 9 0.000002389 0.000003529 0.000001626 3 9 -0.000001756 -0.000001439 -0.000000806 4 8 -0.000000738 -0.000000945 -0.000000486 5 7 0.000003727 -0.000000952 0.000000345 6 7 0.000003562 -0.000002854 -0.000000372 7 7 0.000005880 -0.000002300 0.000000200 8 7 -0.000001215 0.000000908 0.000000148 9 7 -0.000003283 -0.000006284 -0.000002755 10 6 0.000004878 -0.000003622 -0.000000308 11 6 0.000005014 -0.000000678 0.000000713 12 6 0.000002468 0.000000483 0.000000599 13 6 0.000000250 0.000000745 0.000000303 14 6 -0.000000841 0.000002548 0.000000692 15 6 -0.000002987 0.000002811 0.000000432 16 6 -0.000000672 0.000002353 0.000000736 17 6 -0.000000418 0.000002830 0.000000883 18 6 -0.000000924 0.000001208 0.000000142 19 6 -0.000002720 -0.000005144 -0.000002099 20 6 -0.000001480 -0.000000465 -0.000000407 21 6 -0.000000963 -0.000000340 -0.000000331 22 6 -0.000001503 -0.000001897 -0.000000870 23 6 -0.000002445 -0.000003461 -0.000001650 24 6 -0.000002889 -0.000003524 -0.000001826 25 6 -0.000002507 -0.000002079 -0.000001163 26 6 0.000000291 0.000000849 0.000000385 27 6 -0.000000743 -0.000000395 -0.000000273 28 6 -0.000000753 -0.000000170 -0.000000189 29 6 0.000000291 0.000001222 0.000000474 30 6 0.000001353 0.000002506 0.000001083 31 6 0.000001312 0.000002345 0.000001014 32 1 0.000005161 -0.000005166 -0.000000851 33 1 0.000005385 0.000000816 0.000001225 34 1 -0.000001023 -0.000000951 -0.000000497 35 1 -0.000000046 0.000003770 0.000001277 36 1 -0.000000140 0.000003452 0.000001153 37 1 -0.000000168 0.000000794 0.000000242 38 1 -0.000001014 -0.000001876 -0.000000792 39 1 -0.000003643 -0.000004779 -0.000002273 40 1 -0.000002849 -0.000002070 -0.000001196 41 1 -0.000001573 -0.000001521 -0.000000791 42 1 0.000000269 0.000001333 0.000000506 43 1 0.000002194 0.000003631 0.000001633 44 1 0.000003178 0.000001856 0.000001204 45 1 0.000002380 -0.000000006 0.000000411 46 1 -0.000003808 0.000001490 -0.000000154 47 1 -0.000003777 0.000004060 0.000000701 48 1 -0.000003089 0.000002958 0.000000453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006284 RMS 0.000002235 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 0.000000031 Search for a local minimum. Step number 82 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 82 DE= 2.73D-12 DEPred=-1.15D-11 R=-2.37D-01 Trust test=-2.37D-01 RLast= 2.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00204 0.00236 0.00301 0.00347 0.00616 Eigenvalues --- 0.00859 0.01141 0.01379 0.01690 0.01793 Eigenvalues --- 0.01840 0.01889 0.01926 0.02110 0.02123 Eigenvalues --- 0.02183 0.02193 0.02227 0.02237 0.02242 Eigenvalues --- 0.02249 0.02257 0.02269 0.02281 0.02287 Eigenvalues --- 0.02298 0.02312 0.02320 0.02326 0.02541 Eigenvalues --- 0.02655 0.02739 0.02940 0.03877 0.04609 Eigenvalues --- 0.04979 0.05141 0.05375 0.05460 0.05624 Eigenvalues --- 0.05705 0.05888 0.06136 0.06512 0.06891 Eigenvalues --- 0.07502 0.08147 0.08362 0.09629 0.12814 Eigenvalues --- 0.15452 0.15621 0.15855 0.15904 0.15984 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16009 Eigenvalues --- 0.16050 0.16077 0.16237 0.16904 0.17384 Eigenvalues --- 0.19045 0.19343 0.20658 0.22053 0.22178 Eigenvalues --- 0.22842 0.22928 0.23154 0.23889 0.23939 Eigenvalues --- 0.24398 0.24611 0.24716 0.24989 0.25005 Eigenvalues --- 0.25317 0.25575 0.25813 0.26203 0.27091 Eigenvalues --- 0.29528 0.29892 0.30916 0.31671 0.32404 Eigenvalues --- 0.33437 0.34287 0.34751 0.34954 0.35034 Eigenvalues --- 0.35100 0.35192 0.35324 0.35841 0.35946 Eigenvalues --- 0.35955 0.35990 0.36024 0.36098 0.36164 Eigenvalues --- 0.36398 0.36483 0.36586 0.36837 0.38114 Eigenvalues --- 0.39349 0.40745 0.41601 0.42495 0.42921 Eigenvalues --- 0.43283 0.43928 0.46103 0.46234 0.46759 Eigenvalues --- 0.47192 0.47497 0.47605 0.48138 0.48356 Eigenvalues --- 0.48836 0.49368 0.50271 0.52158 0.52876 Eigenvalues --- 0.53297 0.53761 0.54781 0.55888 0.60233 Eigenvalues --- 0.63736 0.67291 1.28796 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-1.57243584D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04108621D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001286 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 -0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65388 R6 1.83695 0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 -0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 -0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 -0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 -0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 0.00000 0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 -0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 -0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 -0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 -0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 -0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 -0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 -0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85595 0.00000 0.00000 -0.00000 -0.00000 1.85595 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12652 -0.00000 0.00000 -0.00000 -0.00000 2.12652 A5 2.23828 0.00000 0.00000 0.00000 0.00000 2.23828 A6 1.78433 0.00000 0.00000 0.00000 0.00000 1.78433 A7 1.78512 -0.00000 0.00000 0.00000 0.00000 1.78512 A8 1.95843 -0.00000 0.00000 0.00000 0.00000 1.95843 A9 2.01205 -0.00000 0.00000 -0.00000 -0.00000 2.01205 A10 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A11 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A12 1.92748 -0.00000 0.00000 -0.00000 -0.00000 1.92748 A13 2.13866 0.00000 0.00000 0.00000 0.00000 2.13866 A14 2.21698 -0.00000 0.00000 -0.00000 -0.00000 2.21698 A15 1.97194 -0.00000 0.00000 -0.00000 -0.00000 1.97194 A16 1.87898 0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.88470 0.00000 0.00000 -0.00000 -0.00000 1.88470 A18 1.93174 0.00000 0.00000 0.00000 0.00000 1.93174 A19 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A20 1.89888 -0.00000 0.00000 0.00000 0.00000 1.89888 A21 1.91452 -0.00000 0.00000 -0.00000 -0.00000 1.91452 A22 1.92787 -0.00000 0.00000 -0.00000 -0.00000 1.92787 A23 1.86674 0.00000 0.00000 -0.00000 -0.00000 1.86674 A24 1.90099 0.00000 0.00000 0.00000 0.00000 1.90100 A25 1.93940 -0.00000 0.00000 0.00000 0.00000 1.93940 A26 1.91438 -0.00000 0.00000 -0.00000 -0.00000 1.91438 A27 1.94144 -0.00000 0.00000 -0.00000 -0.00000 1.94144 A28 1.91691 0.00000 0.00000 0.00000 0.00000 1.91691 A29 1.87947 0.00000 0.00000 0.00000 0.00000 1.87947 A30 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A31 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A32 1.89700 -0.00000 0.00000 0.00000 0.00000 1.89700 A33 1.91786 -0.00000 0.00000 -0.00000 -0.00000 1.91786 A34 1.92685 -0.00000 0.00000 0.00000 0.00000 1.92685 A35 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A36 1.89886 0.00000 0.00000 0.00000 0.00000 1.89886 A37 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A38 1.89439 0.00000 0.00000 -0.00000 -0.00000 1.89439 A39 1.98566 0.00000 0.00000 0.00000 0.00000 1.98566 A40 2.14988 -0.00000 0.00000 -0.00000 -0.00000 2.14988 A41 2.14761 0.00000 0.00000 0.00000 0.00000 2.14761 A42 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A43 2.10588 -0.00000 0.00000 -0.00000 -0.00000 2.10588 A44 2.24780 -0.00000 0.00000 0.00000 0.00000 2.24780 A45 1.98937 0.00000 0.00000 -0.00000 -0.00000 1.98937 A46 2.08545 0.00000 0.00000 0.00000 0.00000 2.08545 A47 2.20833 -0.00000 0.00000 -0.00000 -0.00000 2.20833 A48 2.11579 0.00000 0.00000 -0.00000 -0.00000 2.11579 A49 2.09186 -0.00000 0.00000 0.00000 0.00000 2.09186 A50 2.07553 0.00000 0.00000 -0.00000 -0.00000 2.07553 A51 2.10838 0.00000 0.00000 0.00000 0.00000 2.10838 A52 2.09833 0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07639 -0.00000 0.00000 -0.00000 -0.00000 2.07639 A54 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A55 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A56 2.09266 -0.00000 0.00000 -0.00000 -0.00000 2.09266 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A59 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A60 2.09020 -0.00000 0.00000 0.00000 0.00000 2.09020 A61 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A62 2.10026 0.00000 0.00000 -0.00000 -0.00000 2.10026 A63 2.10810 0.00000 0.00000 0.00000 0.00000 2.10810 A64 2.08179 -0.00000 0.00000 0.00000 0.00000 2.08179 A65 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A66 2.10319 -0.00000 0.00000 -0.00000 -0.00000 2.10319 A67 2.13501 0.00000 0.00000 0.00000 0.00000 2.13501 A68 2.04497 0.00000 0.00000 -0.00000 -0.00000 2.04497 A69 2.08945 -0.00000 0.00000 -0.00000 -0.00000 2.08945 A70 2.09013 -0.00000 0.00000 0.00000 0.00000 2.09013 A71 2.10361 0.00000 0.00000 -0.00000 -0.00000 2.10361 A72 2.06888 -0.00000 0.00000 -0.00000 -0.00000 2.06888 A73 2.07449 0.00000 0.00000 0.00000 0.00000 2.07449 A74 2.13982 0.00000 0.00000 0.00000 0.00000 2.13982 A75 2.06295 0.00000 0.00000 -0.00000 -0.00000 2.06295 A76 2.09924 -0.00000 0.00000 0.00000 0.00000 2.09924 A77 2.12099 -0.00000 0.00000 -0.00000 -0.00000 2.12099 A78 2.07770 0.00000 0.00000 -0.00000 -0.00000 2.07770 A79 2.12204 0.00000 0.00000 -0.00000 -0.00000 2.12204 A80 2.08344 -0.00000 0.00000 0.00000 0.00000 2.08344 A81 2.07417 0.00000 0.00000 -0.00000 -0.00000 2.07417 A82 2.05734 0.00000 0.00000 0.00000 0.00000 2.05734 A83 2.15148 -0.00000 0.00000 -0.00000 -0.00000 2.15148 A84 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 A85 3.14189 -0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D2 3.13328 -0.00000 0.00000 -0.00001 -0.00001 3.13328 D3 0.00539 0.00000 0.00000 0.00000 0.00000 0.00539 D4 -3.11981 0.00000 0.00000 0.00000 0.00000 -3.11981 D5 1.23305 0.00000 0.00000 -0.00000 -0.00000 1.23305 D6 -0.86260 -0.00000 0.00000 -0.00000 -0.00000 -0.86260 D7 -2.94506 0.00000 0.00000 -0.00000 -0.00000 -2.94506 D8 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D9 3.07635 -0.00000 0.00000 -0.00000 -0.00000 3.07635 D10 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00823 D11 -3.13780 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0.00000 0.00000 0.00000 -0.00300 D121 3.12212 0.00000 0.00000 0.00000 0.00000 3.12212 D122 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D123 -0.01631 0.00000 0.00000 0.00000 0.00000 -0.01631 D124 -3.13658 -0.00000 0.00000 -0.00000 -0.00000 -3.13658 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=-2.726157D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901850 8.101454 6.704198 2 9 0 -1.704619 11.027376 3.033251 3 9 0 2.317903 9.179425 -0.077782 4 8 0 1.178723 8.316901 4.486445 5 7 0 1.080413 11.284852 4.982747 6 7 0 2.363001 11.070266 5.339861 7 7 0 2.165402 13.019792 4.214697 8 7 0 -0.479053 7.325836 6.511566 9 7 0 3.573597 4.012793 12.031505 10 6 0 2.969523 12.137788 4.858351 11 6 0 0.983853 12.443664 4.310755 12 6 0 0.046634 10.313048 5.239232 13 6 0 0.063798 9.133622 4.237088 14 6 0 -1.256569 8.316980 4.394172 15 6 0 -1.258403 7.086953 3.485869 16 6 0 -1.425895 7.893483 5.822670 17 6 0 -2.170092 7.374636 8.070923 18 6 0 -0.876436 7.028208 7.795200 19 6 0 2.818882 4.524005 11.315297 20 6 0 0.069648 6.386336 8.713031 21 6 0 -0.206021 6.278534 10.080080 22 6 0 0.689013 5.667099 10.935956 23 6 0 1.889064 5.153228 10.434093 24 6 0 2.177889 5.258841 9.071009 25 6 0 1.273056 5.869996 8.223232 26 6 0 0.190193 9.631058 2.809688 27 6 0 1.219905 9.176775 1.992218 28 6 0 1.314246 9.633871 0.690915 29 6 0 0.417194 10.536732 0.151821 30 6 0 -0.612062 11.000290 0.959351 31 6 0 -0.703513 10.541405 2.257953 32 1 0 4.029076 12.287914 4.982864 33 1 0 0.047282 12.817218 3.931557 34 1 0 1.001543 7.861359 5.326690 35 1 0 -2.084782 8.971407 4.123445 36 1 0 -2.727168 7.231259 8.980363 37 1 0 -1.121385 6.686677 10.484300 38 1 0 0.469705 5.590238 11.990834 39 1 0 3.104926 4.861068 8.684509 40 1 0 1.490068 5.946694 7.168375 41 1 0 1.939309 8.473067 2.378987 42 1 0 0.526695 10.868998 -0.869546 43 1 0 -1.338840 11.711831 0.596623 44 1 0 -0.907922 10.830802 5.206127 45 1 0 0.197132 9.919347 6.241629 46 1 0 -0.406026 6.452286 3.720467 47 1 0 -2.172343 6.512847 3.626480 48 1 0 -1.194050 7.384751 2.440862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844609 0.000000 3 F 8.625722 5.410557 0.000000 4 O 4.649292 4.215698 4.782661 0.000000 5 N 5.381062 3.409286 5.618999 3.010767 0.000000 6 N 6.196282 4.676304 5.738307 3.116385 1.348558 7 N 7.487637 4.510277 5.761688 4.812959 2.185662 8 N 2.551202 5.225140 7.394475 2.798490 4.521397 9 N 9.328920 12.571098 13.225191 9.010477 10.429947 10 C 7.360174 5.139223 5.791540 4.236090 2.076466 11 C 6.299368 3.296327 5.629761 4.135096 1.343035 12 C 3.966211 2.905771 5.891892 2.415144 1.441834 13 C 3.993378 2.857066 4.868387 1.404375 2.493452 14 C 2.844225 3.065795 5.789563 2.437040 3.823110 15 C 3.753368 3.991354 5.465164 2.907492 5.033196 16 C 1.731700 4.204739 7.105280 2.957840 4.299818 17 C 1.712212 6.239977 9.476326 4.995089 5.949152 18 C 2.538591 6.273388 8.764438 4.102715 5.464263 19 C 8.172341 11.460724 12.317718 7.981817 9.425101 20 C 3.975781 7.546335 9.493913 4.777150 6.239562 21 C 4.689041 8.628736 10.861285 6.112382 7.259541 22 C 6.060376 9.844531 11.674422 6.989811 8.194696 23 C 6.749593 10.109037 11.264709 6.774063 8.244265 24 C 6.283788 9.208930 9.954444 5.600741 7.364181 25 C 4.971590 7.899431 8.997269 4.467641 6.313360 26 C 5.202655 2.364317 3.615052 2.348555 2.872231 27 C 6.352002 3.614043 2.343183 2.638607 3.661517 28 C 7.502222 4.067178 1.343407 4.019804 4.604372 29 C 7.738234 3.611850 2.346847 4.929152 4.933293 30 C 6.830054 2.344243 3.602206 4.779945 4.374147 31 C 5.527669 1.356269 4.054578 3.668433 3.340600 32 H 8.278114 6.185888 6.180692 4.913236 3.114602 33 H 6.214768 2.660760 5.870610 4.673427 2.126148 34 H 4.146281 4.754665 5.716504 0.972072 3.441631 35 H 2.843361 2.357977 6.089106 3.348225 4.013588 36 H 2.443088 7.129113 10.549790 6.052264 6.849104 37 H 4.411442 8.642914 11.384202 6.627397 7.500548 38 H 6.754414 10.701796 12.725941 8.015813 9.050684 39 H 7.106552 9.648409 9.800273 5.768603 7.685486 40 H 4.913999 7.288251 7.977634 3.592710 5.782795 41 H 6.502489 4.497863 2.584180 2.245943 3.927265 42 H 8.762181 4.498407 2.586498 5.968666 5.893120 43 H 7.265005 2.557231 4.498852 5.744074 5.027244 44 H 3.697202 2.322662 6.407237 3.345404 2.051715 45 H 3.622484 3.890768 6.706721 2.571386 2.056593 46 H 4.225108 4.805211 5.411448 2.564164 5.211194 47 H 3.539520 4.577298 6.402695 3.901768 5.932277 48 H 4.648255 3.725630 4.679555 3.268541 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844680 6.685050 0.000000 9 N 9.800590 12.008811 7.607231 0.000000 10 C 1.318834 1.356036 6.146599 10.855164 0.000000 11 C 2.201665 1.318032 5.759846 11.721618 2.082381 12 C 2.439070 3.586825 3.289167 9.913005 3.466703 13 C 3.202036 4.418095 2.955677 9.964663 4.225426 14 C 4.645019 5.818809 2.463788 10.009265 5.716108 15 C 5.693737 6.888557 3.133575 10.287205 6.728299 16 C 4.967977 6.462356 1.301272 8.865907 6.185769 17 C 6.454867 8.095355 2.300780 7.744557 7.708689 18 C 5.732441 7.613926 1.376304 6.844107 7.037350 19 C 8.875089 11.091617 6.465483 1.159261 9.984214 20 C 6.211034 8.284319 2.455643 5.378070 7.506466 21 C 7.213200 9.245049 3.729032 4.819456 8.466486 22 C 7.956930 10.070608 4.867342 3.501111 9.165578 23 C 7.822222 10.031953 5.070939 2.586498 9.002242 24 C 6.908574 9.155124 4.228778 3.502167 8.105127 25 C 6.045214 8.245254 2.849414 4.821269 7.313387 26 C 3.632381 4.166416 4.412010 11.316105 4.266778 27 C 4.012318 4.538960 5.170777 11.532296 4.476995 28 C 4.977532 4.960441 6.513288 12.857301 5.135861 29 C 5.566559 5.072354 7.180492 13.915874 5.588308 30 C 5.295730 4.731804 6.659308 13.745452 5.415151 31 C 4.379653 4.266371 5.336992 12.507548 4.775113 32 H 2.094259 2.144530 6.876218 10.879726 1.077355 33 H 3.224549 2.146541 6.090054 12.472448 3.140075 34 H 3.485804 5.403752 1.970503 8.147482 4.730765 35 H 5.066325 5.870418 3.315024 10.915242 6.009331 36 H 7.341734 8.952984 3.340348 7.705039 8.574223 37 H 7.604081 9.498381 4.074768 5.620174 8.837502 38 H 8.823305 10.887698 5.825360 3.481972 9.999590 39 H 7.091634 9.350225 4.862270 3.484481 8.222437 40 H 5.509670 7.694739 2.492161 5.633037 6.771606 41 H 3.961280 4.908530 4.923700 10.758069 4.542992 42 H 6.478369 5.758542 8.249020 14.924084 6.355001 43 H 6.050913 5.203935 7.413686 14.634335 6.075012 44 H 3.282402 3.901273 3.764689 10.637436 4.106548 45 H 2.613196 4.194676 2.693769 8.933675 3.810655 46 H 5.622783 7.070264 2.925517 9.532150 6.709251 47 H 6.653953 7.842345 3.442658 10.483822 7.719861 48 H 5.885561 6.796036 4.133439 11.228579 6.765424 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436322 1.547783 0.000000 14 C 4.696379 2.529180 1.560432 0.000000 15 C 5.865365 3.896806 2.549785 1.529047 0.000000 16 C 5.366276 2.891892 2.504236 1.499542 2.477738 17 C 7.055585 4.643987 4.773110 3.903976 4.683659 18 C 6.702924 4.263239 4.239925 3.656832 4.326625 19 C 10.730887 8.838379 8.884824 8.882451 9.192002 20 C 7.543675 5.242793 5.251826 4.913123 5.438548 21 C 8.527000 6.306738 6.508831 6.130942 6.726416 22 C 9.481669 7.379035 7.568520 7.321345 7.830211 23 C 9.563740 7.550157 7.588017 7.508993 7.869158 24 C 8.701001 6.691022 6.545999 6.559003 6.807635 25 C 7.655339 5.490818 5.291777 5.200811 5.507438 26 C 3.285400 2.527529 1.516868 2.516051 3.004683 27 C 4.012967 3.634663 2.525448 3.555496 3.569364 28 C 4.594273 4.770253 3.793312 4.696532 4.573520 29 C 4.610231 5.105790 4.333937 5.072113 5.081779 30 C 3.982736 4.384468 3.832074 4.406080 4.702686 31 C 3.267995 3.082675 2.547075 3.133268 3.707953 32 H 3.122399 4.452602 5.121442 6.637238 7.566269 33 H 1.077265 2.825045 3.696282 4.708098 5.894013 34 H 4.693609 2.632543 1.919701 2.485207 3.015905 35 H 4.637691 2.754617 2.157689 1.089726 2.154199 36 H 7.921242 5.584574 5.822983 4.937063 5.689249 37 H 8.699861 6.482714 6.813211 6.306014 7.011207 38 H 10.306183 8.250337 8.534688 8.253751 8.806869 39 H 9.006911 7.137729 6.876244 7.026589 7.142763 40 H 7.115677 4.986997 4.558859 4.567107 4.734462 41 H 4.517773 3.892140 2.721474 3.781399 3.656756 42 H 5.433607 6.152780 5.413272 6.115518 6.038218 43 H 4.441313 5.042812 4.676275 5.094425 5.453780 44 H 2.642314 1.086435 2.182589 2.664606 4.135037 45 H 3.274047 1.087406 2.157157 2.844982 4.211324 46 H 6.178739 4.173371 2.770775 2.157402 1.088295 47 H 6.753103 4.686828 3.498804 2.163998 1.088418 48 H 5.816560 4.236165 2.804846 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716247 6.598631 5.684848 0.000000 20 C 3.586409 2.530904 1.466113 4.218810 0.000000 21 C 4.713989 3.015912 2.496426 3.708662 1.398727 22 C 5.964504 4.393015 3.763987 2.446815 2.417087 23 C 6.305804 5.195765 4.257616 1.427237 2.791574 24 C 5.520897 4.937783 3.753299 2.446975 2.417453 25 C 4.140233 3.760640 2.478907 3.709736 1.398107 26 C 3.835227 6.192171 5.724321 10.263400 6.737374 27 C 4.829022 7.189606 6.533420 10.541575 7.367426 28 C 6.072252 8.468133 7.877781 11.884956 8.743561 29 C 6.522444 8.910952 8.509081 12.905200 9.520551 30 C 5.828074 8.133097 7.910509 12.686972 9.048362 31 C 4.498948 6.780110 6.559996 11.430304 7.715595 32 H 7.054999 8.491531 7.722551 10.091708 8.026197 33 H 5.476288 7.188379 7.020943 11.444596 8.013691 34 H 2.477798 4.222201 3.211617 7.092536 3.809387 35 H 2.117408 4.259053 4.326419 9.774868 5.691086 36 H 3.478919 1.076091 2.207046 6.598471 2.933861 37 H 4.824925 2.719828 2.721746 4.570931 2.155494 38 H 6.851604 5.051565 4.634997 2.666802 3.396735 39 H 6.157435 5.875400 4.619373 2.667673 3.397083 40 H 3.755496 4.031176 2.676363 4.581131 2.144025 41 H 4.849688 7.105763 6.273070 9.809505 6.926052 42 H 7.579713 9.970718 9.581141 13.927794 10.589095 43 H 6.472939 8.681440 8.600562 13.558816 9.809221 44 H 3.045696 4.663176 4.600436 9.538696 5.745198 45 H 2.629423 3.927546 3.453232 7.856551 4.313496 46 H 2.745257 4.784258 4.142030 8.473473 5.015607 47 H 2.699368 4.527224 4.395815 9.380071 5.560173 48 H 3.427709 5.714048 5.375587 10.151014 6.475637 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408829 2.782291 2.404398 1.382375 0.000000 26 C 8.015921 9.055276 9.003814 7.891220 6.680167 27 C 8.708994 9.622376 9.375604 8.147222 7.054299 28 C 10.085927 11.003957 10.739464 9.492774 8.420466 29 C 10.820858 11.835741 11.699300 10.512283 9.362616 30 C 10.278499 11.387202 11.411156 10.322163 9.090519 31 C 8.922176 10.050160 10.129322 9.089867 7.830289 32 H 8.945966 9.509496 9.230346 8.339526 7.699694 33 H 8.979025 10.029837 10.218213 9.385229 8.257414 34 H 5.153471 6.031278 5.848694 4.709226 3.525507 35 H 6.801676 8.063665 8.378198 7.512117 6.140201 36 H 2.910884 4.235710 5.266986 5.287555 4.292794 37 H 1.080678 2.126282 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398984 3.862443 39 H 3.862538 3.399313 2.150517 1.080279 2.141602 40 H 3.385980 3.861933 3.384331 2.136880 1.079676 41 H 8.290070 9.091667 8.712553 7.427741 6.432346 42 H 11.895526 12.901782 12.739636 11.533210 10.403157 43 H 10.988173 12.147131 12.256037 11.217116 9.955612 44 H 6.706059 7.876863 8.209117 7.450255 6.202353 45 H 5.305823 6.352973 6.569267 5.800785 4.634825 46 H 6.365129 7.340225 7.213027 6.060464 4.840792 47 H 6.750575 7.895003 8.042833 7.080956 5.780498 48 H 7.781874 8.869209 8.853080 7.736169 6.466598 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385750 1.380329 32 H 5.149621 5.149232 5.730190 6.281027 6.275890 33 H 3.380922 4.288229 4.716000 4.429882 3.545415 34 H 3.182047 3.591198 4.972926 5.854772 5.615181 35 H 2.708617 3.937671 4.875912 4.948123 4.036925 36 H 7.235140 8.258243 9.529980 9.937621 9.111306 37 H 8.324018 9.154107 10.513260 11.133295 10.468587 38 H 10.034928 10.648866 12.031309 12.830930 12.334200 39 H 8.109377 8.183238 9.480703 10.594518 10.544387 40 H 5.853406 6.107291 7.455446 8.452901 8.277062 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400768 3.862819 3.371301 2.159251 1.079847 44 H 2.896232 4.194360 5.172796 5.233394 4.260442 45 H 3.444035 4.433393 5.669204 6.124978 5.452127 46 H 3.359998 3.612939 4.718051 5.485948 5.324523 47 H 3.996494 4.612447 5.524006 5.913595 5.448412 48 H 2.664218 3.039705 3.796368 4.215543 3.950406 31 32 33 34 35 31 C 0.000000 32 H 5.733484 0.000000 33 H 2.923007 4.152120 0.000000 34 H 4.416674 5.373878 5.236178 0.000000 35 H 2.802295 7.008358 4.401452 3.493624 0.000000 36 H 7.761638 9.337912 8.024397 5.258292 5.199079 37 H 9.094301 9.389723 9.049186 5.699793 6.827049 38 H 10.982689 10.326646 10.833265 7.060570 8.936079 39 H 9.384618 8.349507 9.759102 4.970001 8.039357 40 H 7.073571 7.171756 7.730636 2.701185 5.585699 41 H 3.358152 5.069553 4.986170 3.153181 4.414157 42 H 3.376682 6.966398 5.203459 6.903964 5.945639 43 H 2.129215 6.955969 3.776903 6.532769 4.528226 44 H 2.969387 5.152375 2.546133 3.532448 2.452458 45 H 4.131318 4.677435 3.708982 2.391549 3.254600 46 H 4.352968 7.437629 6.384544 2.558649 3.053945 47 H 4.501067 8.581886 6.690658 3.844834 2.509812 48 H 3.199773 7.601568 5.768429 3.657292 2.478299 36 37 38 39 40 36 H 0.000000 37 H 2.266481 0.000000 38 H 4.687845 2.450182 0.000000 39 H 6.302274 4.943056 4.290438 0.000000 40 H 4.766391 4.285163 4.942096 2.466782 0.000000 41 H 8.179014 8.846194 10.141895 7.359675 5.433472 42 H 10.992792 12.211379 13.901724 11.576807 9.474457 43 H 9.606773 11.093494 13.060352 11.493212 9.188441 44 H 5.523697 6.714049 8.682950 7.989982 5.784054 45 H 4.824729 5.494442 7.202002 6.325276 4.279312 46 H 5.801810 6.805594 8.361160 6.284940 3.967223 47 H 5.430286 6.940059 8.820093 7.494104 5.126285 48 H 6.718562 8.074000 9.858515 7.989574 5.623333 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653855 6.242867 4.712688 0.000000 45 H 4.477378 7.181870 6.118685 1.767529 0.000000 46 H 3.373977 6.437820 6.188001 4.650858 4.329037 47 H 4.722752 6.817266 6.074883 4.768520 4.904860 48 H 3.317559 5.104875 4.705933 4.427621 4.775500 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390042 0.0703935 0.0657190 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4042385705 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3643934259 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000006 -0.000004 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= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3272. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2243 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3272. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3382 1021. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000066 0.000004236 0.000001462 2 9 0.000002407 0.000003543 0.000001640 3 9 -0.000001768 -0.000001416 -0.000000796 4 8 -0.000000792 -0.000000956 -0.000000400 5 7 0.000003700 -0.000000930 0.000000357 6 7 0.000003641 -0.000002890 -0.000000281 7 7 0.000005761 -0.000002314 0.000000322 8 7 -0.000001169 0.000000898 0.000000016 9 7 -0.000003254 -0.000006306 -0.000002728 10 6 0.000004847 -0.000003628 -0.000000456 11 6 0.000005124 -0.000000564 0.000000631 12 6 0.000002462 0.000000423 0.000000575 13 6 0.000000300 0.000000708 0.000000267 14 6 -0.000000795 0.000002586 0.000000763 15 6 -0.000003017 0.000002767 0.000000429 16 6 -0.000000805 0.000002474 0.000000631 17 6 -0.000000399 0.000003012 0.000000974 18 6 -0.000001073 0.000001064 0.000000251 19 6 -0.000002918 -0.000005017 -0.000002282 20 6 -0.000001469 -0.000000458 -0.000000377 21 6 -0.000000953 -0.000000402 -0.000000297 22 6 -0.000001354 -0.000001906 -0.000000927 23 6 -0.000002400 -0.000003490 -0.000001592 24 6 -0.000002936 -0.000003579 -0.000001685 25 6 -0.000002414 -0.000002071 -0.000001130 26 6 0.000000283 0.000000898 0.000000313 27 6 -0.000000761 -0.000000379 -0.000000263 28 6 -0.000000720 -0.000000209 -0.000000201 29 6 0.000000294 0.000001249 0.000000467 30 6 0.000001342 0.000002495 0.000001103 31 6 0.000001329 0.000002268 0.000001014 32 1 0.000005140 -0.000005165 -0.000000832 33 1 0.000005406 0.000000793 0.000001240 34 1 -0.000001009 -0.000000904 -0.000000525 35 1 -0.000000008 0.000003785 0.000001301 36 1 -0.000000108 0.000003488 0.000001173 37 1 -0.000000175 0.000000834 0.000000241 38 1 -0.000001007 -0.000001844 -0.000000818 39 1 -0.000003678 -0.000004797 -0.000002284 40 1 -0.000002866 -0.000002099 -0.000001241 41 1 -0.000001576 -0.000001501 -0.000000791 42 1 0.000000276 0.000001339 0.000000499 43 1 0.000002187 0.000003636 0.000001629 44 1 0.000003165 0.000001839 0.000001185 45 1 0.000002379 -0.000000010 0.000000437 46 1 -0.000003825 0.000001497 -0.000000173 47 1 -0.000003774 0.000004055 0.000000704 48 1 -0.000003089 0.000002947 0.000000453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006306 RMS 0.000002235 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 0.000000034 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 83 DE= 2.68D-11 DEPred=-2.73D-12 R=-9.84D+00 Trust test=-9.84D+00 RLast= 3.07D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00218 0.00250 0.00290 0.00348 0.00612 Eigenvalues --- 0.00859 0.01142 0.01379 0.01690 0.01793 Eigenvalues --- 0.01840 0.01888 0.01927 0.02110 0.02123 Eigenvalues --- 0.02183 0.02193 0.02227 0.02236 0.02242 Eigenvalues --- 0.02249 0.02257 0.02269 0.02281 0.02286 Eigenvalues --- 0.02299 0.02312 0.02320 0.02327 0.02538 Eigenvalues --- 0.02649 0.02737 0.02953 0.03874 0.04604 Eigenvalues --- 0.04983 0.05123 0.05375 0.05453 0.05624 Eigenvalues --- 0.05704 0.05891 0.06104 0.06511 0.06869 Eigenvalues --- 0.07499 0.08062 0.08305 0.09627 0.12811 Eigenvalues --- 0.15443 0.15593 0.15850 0.15904 0.15985 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16009 Eigenvalues --- 0.16046 0.16073 0.16241 0.16881 0.17386 Eigenvalues --- 0.19056 0.19343 0.20746 0.22053 0.22174 Eigenvalues --- 0.22841 0.22923 0.23178 0.23894 0.23942 Eigenvalues --- 0.24443 0.24613 0.24722 0.24989 0.25003 Eigenvalues --- 0.25328 0.25575 0.25797 0.26188 0.27099 Eigenvalues --- 0.29511 0.29872 0.30894 0.31648 0.32369 Eigenvalues --- 0.33462 0.34294 0.34733 0.34953 0.35036 Eigenvalues --- 0.35099 0.35185 0.35321 0.35841 0.35947 Eigenvalues --- 0.35958 0.35990 0.36024 0.36098 0.36166 Eigenvalues --- 0.36397 0.36484 0.36586 0.36861 0.38106 Eigenvalues --- 0.39352 0.40744 0.41570 0.42505 0.42924 Eigenvalues --- 0.43256 0.43901 0.46108 0.46263 0.46740 Eigenvalues --- 0.47180 0.47515 0.47604 0.48133 0.48340 Eigenvalues --- 0.48832 0.49370 0.50232 0.52195 0.52895 Eigenvalues --- 0.53309 0.53764 0.54773 0.55867 0.60235 Eigenvalues --- 0.63698 0.67303 1.28775 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-2.91228575D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.17652097D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003524 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 -0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 -0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 -0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 -0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 -0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 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2.64204 R35 2.60992 -0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 -0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 -0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 -0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 -0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 -0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 -0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85595 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.405117D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901838 8.101476 6.704203 2 9 0 -1.704627 11.027361 3.033242 3 9 0 2.317924 9.179442 -0.077771 4 8 0 1.178728 8.316909 4.486451 5 7 0 1.080395 11.284861 4.982750 6 7 0 2.362983 11.070285 5.339870 7 7 0 2.165372 13.019810 4.214706 8 7 0 -0.479053 7.325825 6.511560 9 7 0 3.573587 4.012763 12.031493 10 6 0 2.969498 12.137812 4.858363 11 6 0 0.983828 12.443672 4.310759 12 6 0 0.046622 10.313049 5.239231 13 6 0 0.063799 9.133622 4.237088 14 6 0 -1.256564 8.316971 4.394168 15 6 0 -1.258385 7.086941 3.485869 16 6 0 -1.425892 7.893479 5.822667 17 6 0 -2.170080 7.374662 8.070930 18 6 0 -0.876431 7.028213 7.795199 19 6 0 2.818875 4.523981 11.315288 20 6 0 0.069650 6.386335 8.713029 21 6 0 -0.205991 6.278586 10.080087 22 6 0 0.689040 5.667143 10.935961 23 6 0 1.889059 5.153212 10.434085 24 6 0 2.177858 5.258772 9.070992 25 6 0 1.273029 5.869936 8.223217 26 6 0 0.190197 9.631058 2.809688 27 6 0 1.219916 9.176783 1.992223 28 6 0 1.314260 9.633880 0.690920 29 6 0 0.417204 10.536734 0.151823 30 6 0 -0.612060 11.000283 0.959348 31 6 0 -0.703514 10.541398 2.257949 32 1 0 4.029049 12.287947 4.982881 33 1 0 0.047255 12.817218 3.931556 34 1 0 1.001547 7.861362 5.326693 35 1 0 -2.084779 8.971392 4.123435 36 1 0 -2.727151 7.231297 8.980374 37 1 0 -1.121330 6.686779 10.484315 38 1 0 0.469755 5.590324 11.990847 39 1 0 3.104871 4.860953 8.684483 40 1 0 1.490017 5.946595 7.168353 41 1 0 1.939324 8.473081 2.378995 42 1 0 0.526707 10.869001 -0.869544 43 1 0 -1.338842 11.711819 0.596616 44 1 0 -0.907937 10.830795 5.206122 45 1 0 0.197118 9.919349 6.241629 46 1 0 -0.406007 6.452279 3.720476 47 1 0 -2.172323 6.512832 3.626474 48 1 0 -1.194023 7.384736 2.440861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844592 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649285 4.215697 4.782662 0.000000 5 N 5.381032 3.409286 5.618999 3.010768 0.000000 6 N 6.196254 4.676304 5.738306 3.116387 1.348558 7 N 7.487604 4.510278 5.761690 4.812961 2.185662 8 N 2.551202 5.225141 7.394475 2.798491 4.521405 9 N 9.328919 12.571104 13.225186 9.010477 10.429966 10 C 7.360144 5.139223 5.791539 4.236093 2.076466 11 C 6.299336 3.296327 5.629761 4.135098 1.343035 12 C 3.966183 2.905771 5.891892 2.415143 1.441834 13 C 3.993367 2.857066 4.868387 1.404375 2.493453 14 C 2.844226 3.065794 5.789565 2.437040 3.823110 15 C 3.753384 3.991355 5.465170 2.907491 5.033197 16 C 1.731700 4.204736 7.105282 2.957839 4.299814 17 C 1.712212 6.239964 9.476325 4.995081 5.949125 18 C 2.538591 6.273383 8.764437 4.102710 5.464255 19 C 8.172339 11.460729 12.317713 7.981817 9.425117 20 C 3.975781 7.546334 9.493911 4.777147 6.239562 21 C 4.689042 8.628720 10.861271 6.112363 7.259505 22 C 6.060376 9.844519 11.674408 6.989795 8.194670 23 C 6.749591 10.109040 11.264705 6.774061 8.244277 24 C 6.283786 9.208948 9.954453 5.600757 7.364230 25 C 4.971588 7.899450 8.997280 4.467660 6.313409 26 C 5.202647 2.364317 3.615052 2.348556 2.872232 27 C 6.351998 3.614043 2.343183 2.638607 3.661517 28 C 7.502220 4.067178 1.343407 4.019805 4.604371 29 C 7.738230 3.611850 2.346847 4.929152 4.933293 30 C 6.830046 2.344243 3.602206 4.779945 4.374146 31 C 5.527659 1.356269 4.054578 3.668434 3.340600 32 H 8.278084 6.185888 6.180692 4.913239 3.114602 33 H 6.214735 2.660760 5.870609 4.673427 2.126148 34 H 4.146275 4.754666 5.716504 0.972072 3.441636 35 H 2.843361 2.357975 6.089106 3.348225 4.013588 36 H 2.443089 7.129098 10.549789 6.052255 6.849071 37 H 4.411443 8.642881 11.384178 6.627365 7.500477 38 H 6.754415 10.701775 12.725920 8.015789 9.050638 39 H 7.106550 9.648440 9.800293 5.768634 7.685566 40 H 4.913994 7.288284 7.977659 3.592755 5.782883 41 H 6.502488 4.497863 2.584180 2.245944 3.927264 42 H 8.762177 4.498407 2.586498 5.968667 5.893119 43 H 7.264995 2.557231 4.498852 5.744075 5.027244 44 H 3.697170 2.322662 6.407236 3.345403 2.051715 45 H 3.622452 3.890768 6.706721 2.571386 2.056593 46 H 4.225121 4.805214 5.411461 2.564166 5.211197 47 H 3.539547 4.577296 6.402700 3.901769 5.932278 48 H 4.648271 3.725635 4.679558 3.268537 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844689 6.685057 0.000000 9 N 9.800613 12.008836 7.607229 0.000000 10 C 1.318834 1.356036 6.146608 10.855190 0.000000 11 C 2.201665 1.318032 5.759853 11.721639 2.082381 12 C 2.439070 3.586825 3.289173 9.913017 3.466703 13 C 3.202037 4.418096 2.955679 9.964666 4.225427 14 C 4.645020 5.818810 2.463787 10.009261 5.716109 15 C 5.693738 6.888560 3.133565 10.287188 6.728301 16 C 4.967973 6.462351 1.301272 8.865906 6.185766 17 C 6.454841 8.095326 2.300780 7.744556 7.708660 18 C 5.732433 7.613917 1.376304 6.844106 7.037342 19 C 8.875108 11.091638 6.465482 1.159261 9.984237 20 C 6.211036 8.284319 2.455643 5.378069 7.506467 21 C 7.213159 9.245007 3.729029 4.819456 8.466443 22 C 7.956900 10.070578 4.867339 3.501111 9.165546 23 C 7.822237 10.031969 5.070938 2.586498 9.002259 24 C 6.908634 9.155183 4.228779 3.502166 8.105191 25 C 6.045272 8.245310 2.849416 4.821269 7.313448 26 C 3.632381 4.166418 4.412012 11.316106 4.266779 27 C 4.012317 4.538962 5.170778 11.532294 4.476996 28 C 4.977531 4.960442 6.513289 12.857298 5.135861 29 C 5.566558 5.072355 7.180493 13.915873 5.588308 30 C 5.295730 4.731805 6.659309 13.745454 5.415150 31 C 4.379653 4.266373 5.336993 12.507551 4.775114 32 H 2.094259 2.144530 6.876227 10.879755 1.077355 33 H 3.224549 2.146541 6.090059 12.472467 3.140075 34 H 3.485810 5.403758 1.970504 8.147482 4.730771 35 H 5.066326 5.870418 3.315025 10.915242 6.009331 36 H 7.341700 8.952947 3.340348 7.705037 8.574187 37 H 7.604004 9.498299 4.074762 5.620175 8.837419 38 H 8.823252 10.887642 5.825357 3.481972 9.999532 39 H 7.091731 9.350322 4.862273 3.484480 8.222542 40 H 5.509775 7.694837 2.492166 5.633037 6.771712 41 H 3.961280 4.908532 4.923701 10.758065 4.542992 42 H 6.478367 5.758542 8.249021 14.924083 6.355000 43 H 6.050912 5.203935 7.413687 14.634338 6.075011 44 H 3.282402 3.901272 3.764695 10.637449 4.106548 45 H 2.613196 4.194676 2.693777 8.933690 3.810656 46 H 5.622786 7.070271 2.925503 9.532125 6.709256 47 H 6.653954 7.842346 3.442651 10.483805 7.719863 48 H 5.885560 6.796038 4.133430 11.228559 6.765424 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436323 1.547783 0.000000 14 C 4.696379 2.529180 1.560433 0.000000 15 C 5.865367 3.896806 2.549785 1.529047 0.000000 16 C 5.366272 2.891887 2.504235 1.499542 2.477738 17 C 7.055557 4.643964 4.773101 3.903977 4.683669 18 C 6.702916 4.263232 4.239921 3.656831 4.326623 19 C 10.730905 8.838391 8.884826 8.882447 9.191986 20 C 7.543675 5.242793 5.251825 4.913121 5.438541 21 C 8.526963 6.306710 6.508813 6.130937 6.726417 22 C 9.481643 7.379016 7.568507 7.321340 7.830208 23 C 9.563754 7.550166 7.588018 7.508989 7.869144 24 C 8.701052 6.691059 6.546016 6.559003 6.807611 25 C 7.655388 5.490855 5.291796 5.200811 5.507415 26 C 3.285402 2.527529 1.516868 2.516052 3.004686 27 C 4.012968 3.634663 2.525448 3.555498 3.569368 28 C 4.594274 4.770252 3.793312 4.696534 4.573526 29 C 4.610231 5.105790 4.333937 5.072114 5.081784 30 C 3.982736 4.384467 3.832074 4.406080 4.702690 31 C 3.267996 3.082675 2.547075 3.133268 3.707956 32 H 3.122398 4.452602 5.121443 6.637239 7.566272 33 H 1.077265 2.825045 3.696282 4.708097 5.894015 34 H 4.693613 2.632546 1.919702 2.485205 3.015900 35 H 4.637690 2.754617 2.157689 1.089726 2.154199 36 H 7.921207 5.584547 5.822972 4.937064 5.689262 37 H 8.699788 6.482658 6.813179 6.306006 7.011217 38 H 10.306134 8.250302 8.534666 8.253745 8.806871 39 H 9.006993 7.137786 6.876274 7.026591 7.142732 40 H 7.115763 4.987065 4.558898 4.567110 4.734426 41 H 4.517774 3.892139 2.721474 3.781401 3.656761 42 H 5.433607 6.152779 5.413272 6.115519 6.038224 43 H 4.441313 5.042811 4.676275 5.094425 5.453784 44 H 2.642314 1.086435 2.182589 2.664605 4.135036 45 H 3.274047 1.087406 2.157157 2.844982 4.211323 46 H 6.178744 4.173372 2.770777 2.157402 1.088295 47 H 6.753103 4.686827 3.498805 2.163998 1.088418 48 H 5.816562 4.236165 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598629 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713986 3.015915 2.496426 3.708662 1.398727 22 C 5.964502 4.393017 3.763986 2.446815 2.417087 23 C 6.305803 5.195764 4.257615 1.427237 2.791573 24 C 5.520898 4.937781 3.753298 2.446975 2.417452 25 C 4.140234 3.760637 2.478907 3.709735 1.398107 26 C 3.835226 6.192163 5.724318 10.263401 6.737372 27 C 4.829023 7.189602 6.533418 10.541573 7.367424 28 C 6.072252 8.468130 7.877779 11.884953 8.743559 29 C 6.522443 8.910948 8.509078 12.905199 9.520549 30 C 5.828072 8.133090 7.910506 12.686974 9.048360 31 C 4.498945 6.780101 6.559993 11.430306 7.715593 32 H 7.054996 8.491503 7.722543 10.091732 8.026199 33 H 5.476282 7.188352 7.020934 11.444612 8.013691 34 H 2.477797 4.222194 3.211613 7.092535 3.809384 35 H 2.117408 4.259054 4.326420 9.774867 5.691086 36 H 3.478919 1.076091 2.207045 6.598469 2.933860 37 H 4.824920 2.719833 2.721745 4.570932 2.155494 38 H 6.851602 5.051568 4.634997 2.666802 3.396735 39 H 6.157436 5.875397 4.619373 2.667672 3.397083 40 H 3.755497 4.031170 2.676362 4.581131 2.144024 41 H 4.849690 7.105761 6.273068 9.809501 6.926050 42 H 7.579713 9.970714 9.581139 13.927793 10.589093 43 H 6.472937 8.681432 8.600558 13.558818 9.809220 44 H 3.045690 4.663152 4.600429 9.538707 5.745198 45 H 2.629418 3.927518 3.453224 7.856565 4.313496 46 H 2.745256 4.784265 4.142024 8.473450 5.015594 47 H 2.699372 4.527244 4.395819 9.380055 5.560170 48 H 3.427709 5.714058 5.375585 10.150996 6.475628 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015905 9.055262 9.003814 7.891235 6.680183 27 C 8.708978 9.622361 9.375602 8.147234 7.054313 28 C 10.085912 11.003943 10.739462 9.492785 8.420479 29 C 10.820842 11.835727 11.699299 10.512295 9.362630 30 C 10.278483 11.387188 11.411157 10.322178 9.090535 31 C 8.922159 10.050147 10.129323 9.089883 7.830306 32 H 8.945921 9.509462 9.230365 8.339596 7.699759 33 H 8.978991 10.029813 10.218225 9.385274 8.257457 34 H 5.153453 6.031264 5.848693 4.709241 3.525525 35 H 6.801673 8.063662 8.378198 7.512120 6.140205 36 H 2.910889 4.235713 5.266984 5.287550 4.292788 37 H 1.080678 2.126283 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290054 9.091653 8.712550 7.427751 6.432359 42 H 11.895511 12.901768 12.739634 11.533222 10.403170 43 H 10.988157 12.147118 12.256039 11.217132 9.955627 44 H 6.706033 7.876846 8.209126 7.450288 6.202386 45 H 5.305790 6.352951 6.569278 5.800827 4.634869 46 H 6.365126 7.340217 7.213006 6.060432 4.840760 47 H 6.750589 7.895010 8.042821 7.080926 5.780468 48 H 7.781873 8.869203 8.853063 7.736145 6.466576 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380329 32 H 5.149623 5.149233 5.730190 6.281027 6.275890 33 H 3.380922 4.288229 4.716000 4.429882 3.545415 34 H 3.182047 3.591198 4.972927 5.854772 5.615181 35 H 2.708617 3.937671 4.875912 4.948123 4.036923 36 H 7.235132 8.258239 9.529977 9.937616 9.111297 37 H 8.323988 9.154080 10.513234 11.133267 10.468557 38 H 10.034907 10.648845 12.031287 12.830909 12.334178 39 H 8.109404 8.183262 9.480726 10.594543 10.544414 40 H 5.853440 6.107322 7.455474 8.452928 8.277091 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896232 4.194360 5.172795 5.233394 4.260441 45 H 3.444035 4.433392 5.669203 6.124977 5.452127 46 H 3.360004 3.612950 4.718063 5.485958 5.324532 47 H 3.996495 4.612450 5.524010 5.913598 5.448413 48 H 2.664219 3.039706 3.796371 4.215548 3.950411 31 32 33 34 35 31 C 0.000000 32 H 5.733484 0.000000 33 H 2.923007 4.152120 0.000000 34 H 4.416674 5.373885 5.236181 0.000000 35 H 2.802293 7.008358 4.401451 3.493623 0.000000 36 H 7.761628 9.337875 8.024363 5.258284 5.199080 37 H 9.094270 9.389636 9.049118 5.699764 6.827041 38 H 10.982667 10.326583 10.833221 7.060549 8.936075 39 H 9.384646 8.349623 9.759174 4.970028 8.039362 40 H 7.073603 7.171870 7.730710 2.701231 5.585704 41 H 3.358152 5.069554 4.986171 3.153181 4.414158 42 H 3.376682 6.966397 5.203459 6.903964 5.945639 43 H 2.129215 6.955969 3.776903 6.532769 4.528225 44 H 2.969387 5.152375 2.546132 3.532449 2.452458 45 H 4.131318 4.677435 3.708982 2.391552 3.254601 46 H 4.352975 7.437635 6.384548 2.558643 3.053945 47 H 4.501067 8.581889 6.690657 3.844831 2.509811 48 H 3.199777 7.601568 5.768432 3.657284 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266495 0.000000 38 H 4.687851 2.450184 0.000000 39 H 6.302267 4.943056 4.290438 0.000000 40 H 4.766382 4.285162 4.942096 2.466784 0.000000 41 H 8.179011 8.846168 10.141874 7.359697 5.433503 42 H 10.992787 12.211352 13.901702 11.576830 9.474483 43 H 9.606763 11.093464 13.060330 11.493239 9.188470 44 H 5.523668 6.713995 8.682918 7.990034 5.784112 45 H 4.824697 5.494379 7.201964 6.325340 4.279390 46 H 5.801819 6.805600 8.361157 6.284898 3.967175 47 H 5.430311 6.940088 8.820109 7.494060 5.126233 48 H 6.718575 8.074006 9.858514 7.989542 5.623299 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653854 6.242866 4.712688 0.000000 45 H 4.477378 7.181870 6.118685 1.767529 0.000000 46 H 3.373988 6.437832 6.188009 4.650858 4.329035 47 H 4.722756 6.817269 6.074883 4.768518 4.904859 48 H 3.317558 5.104880 4.705940 4.427622 4.775497 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390044 0.0703934 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4045142729 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3646691239 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000017 0.000012 -0.000016 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2173. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2019 94. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3268. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2749 2633. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000250 0.000004458 0.000001514 2 9 0.000002404 0.000003532 0.000001619 3 9 -0.000001758 -0.000001441 -0.000000802 4 8 -0.000000690 -0.000000976 -0.000000511 5 7 0.000003920 -0.000001083 0.000000401 6 7 0.000003292 -0.000002737 -0.000000473 7 7 0.000006077 -0.000002144 0.000000128 8 7 -0.000001372 0.000000925 0.000000281 9 7 -0.000003237 -0.000006324 -0.000002694 10 6 0.000004905 -0.000003708 -0.000000235 11 6 0.000004817 -0.000000945 0.000000805 12 6 0.000002537 0.000000612 0.000000606 13 6 0.000000149 0.000000731 0.000000329 14 6 -0.000000791 0.000002591 0.000000604 15 6 -0.000003019 0.000002791 0.000000410 16 6 -0.000000361 0.000002177 0.000000954 17 6 -0.000000365 0.000002792 0.000000947 18 6 -0.000000749 0.000001284 -0.000000190 19 6 -0.000002959 -0.000004960 -0.000002361 20 6 -0.000001494 -0.000000450 -0.000000451 21 6 -0.000000988 -0.000000407 -0.000000308 22 6 -0.000001414 -0.000001944 -0.000000892 23 6 -0.000002304 -0.000003552 -0.000001570 24 6 -0.000002916 -0.000003520 -0.000001698 25 6 -0.000002474 -0.000002017 -0.000001150 26 6 0.000000330 0.000000821 0.000000436 27 6 -0.000000705 -0.000000421 -0.000000284 28 6 -0.000000787 -0.000000138 -0.000000213 29 6 0.000000321 0.000001202 0.000000485 30 6 0.000001372 0.000002506 0.000001065 31 6 0.000001251 0.000002387 0.000000998 32 1 0.000005182 -0.000005143 -0.000000862 33 1 0.000005348 0.000000889 0.000001213 34 1 -0.000001046 -0.000000948 -0.000000479 35 1 -0.000000045 0.000003815 0.000001281 36 1 -0.000000187 0.000003478 0.000001182 37 1 -0.000000194 0.000000753 0.000000250 38 1 -0.000001044 -0.000001876 -0.000000813 39 1 -0.000003667 -0.000004749 -0.000002286 40 1 -0.000002842 -0.000002068 -0.000001164 41 1 -0.000001579 -0.000001521 -0.000000791 42 1 0.000000263 0.000001333 0.000000516 43 1 0.000002195 0.000003630 0.000001634 44 1 0.000003181 0.000001843 0.000001208 45 1 0.000002372 -0.000000007 0.000000369 46 1 -0.000003804 0.000001509 -0.000000155 47 1 -0.000003774 0.000004062 0.000000716 48 1 -0.000003101 0.000002957 0.000000430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006324 RMS 0.000002236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000344 RMS 0.000000072 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 84 DE= 3.41D-11 DEPred=-1.41D-11 R=-2.43D+00 Trust test=-2.43D+00 RLast= 9.38D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00168 0.00240 0.00312 0.00367 0.00617 Eigenvalues --- 0.00863 0.01142 0.01384 0.01690 0.01793 Eigenvalues --- 0.01840 0.01891 0.01927 0.02109 0.02123 Eigenvalues --- 0.02183 0.02193 0.02227 0.02238 0.02242 Eigenvalues --- 0.02249 0.02257 0.02269 0.02281 0.02287 Eigenvalues --- 0.02298 0.02312 0.02321 0.02327 0.02545 Eigenvalues --- 0.02668 0.02736 0.02950 0.03881 0.04619 Eigenvalues --- 0.04978 0.05154 0.05374 0.05465 0.05625 Eigenvalues --- 0.05705 0.05883 0.06139 0.06514 0.06916 Eigenvalues --- 0.07506 0.08140 0.08394 0.09628 0.12818 Eigenvalues --- 0.15450 0.15641 0.15854 0.15906 0.15984 Eigenvalues --- 0.15999 0.16001 0.16003 0.16004 0.16009 Eigenvalues --- 0.16049 0.16082 0.16242 0.16897 0.17391 Eigenvalues --- 0.19048 0.19349 0.20695 0.22054 0.22189 Eigenvalues --- 0.22824 0.22941 0.23141 0.23893 0.23941 Eigenvalues --- 0.24407 0.24609 0.24713 0.24986 0.25001 Eigenvalues --- 0.25313 0.25578 0.25811 0.26219 0.27106 Eigenvalues --- 0.29524 0.29909 0.30939 0.31772 0.32339 Eigenvalues --- 0.33434 0.34272 0.34752 0.34954 0.35034 Eigenvalues --- 0.35099 0.35187 0.35324 0.35841 0.35946 Eigenvalues --- 0.35957 0.35989 0.36025 0.36096 0.36165 Eigenvalues --- 0.36400 0.36484 0.36573 0.36848 0.38116 Eigenvalues --- 0.39360 0.40753 0.41548 0.42495 0.42917 Eigenvalues --- 0.43308 0.43996 0.46106 0.46245 0.46753 Eigenvalues --- 0.47191 0.47513 0.47614 0.48140 0.48346 Eigenvalues --- 0.48836 0.49380 0.50306 0.52148 0.52842 Eigenvalues --- 0.53298 0.53753 0.54831 0.55878 0.60233 Eigenvalues --- 0.63837 0.67304 1.28780 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-9.96506795D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35380 0.64620 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002306 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 0.00000 -0.00000 0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 -0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65388 R6 1.83695 0.00000 -0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 -0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 -0.00000 -0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 0.00000 2.49224 R11 2.56254 0.00000 -0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 0.00000 0.00000 2.49072 R13 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0.00000 0.00088 D98 -3.13377 -0.00000 -0.00000 -0.00000 -0.00000 -3.13377 D99 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D100 0.00534 -0.00000 0.00000 0.00000 0.00000 0.00534 D101 3.13375 -0.00000 -0.00000 0.00000 -0.00000 3.13375 D102 -0.01043 -0.00000 -0.00000 0.00000 -0.00000 -0.01043 D103 -0.00195 -0.00000 0.00000 0.00000 0.00000 -0.00195 D104 3.13706 0.00000 0.00000 -0.00000 0.00000 3.13706 D105 0.02911 0.00000 0.00000 0.00000 0.00000 0.02911 D106 -3.13400 0.00000 0.00000 -0.00000 0.00000 -3.13400 D107 -3.11849 -0.00000 -0.00000 0.00000 -0.00000 -3.11849 D108 0.00158 -0.00000 -0.00000 -0.00000 -0.00000 0.00158 D109 -3.14144 0.00000 0.00000 -0.00000 0.00000 -3.14144 D110 -0.00111 0.00000 -0.00000 0.00000 0.00000 -0.00111 D111 0.00276 -0.00000 -0.00000 0.00000 -0.00000 0.00276 D112 -3.14010 -0.00000 -0.00000 0.00000 -0.00000 -3.14010 D113 -3.13831 -0.00000 -0.00000 0.00000 -0.00000 -3.13831 D114 -0.00169 -0.00000 -0.00000 0.00000 -0.00000 -0.00169 D115 0.00455 -0.00000 0.00000 -0.00000 -0.00000 0.00455 D116 3.14117 0.00000 0.00000 -0.00000 0.00000 3.14117 D117 -0.00481 -0.00000 -0.00000 0.00000 -0.00000 -0.00481 D118 3.13355 0.00000 0.00000 -0.00000 0.00000 3.13356 D119 -3.14136 -0.00000 -0.00000 0.00000 -0.00000 -3.14136 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12212 0.00000 0.00000 -0.00000 0.00000 3.12212 D122 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D123 -0.01631 0.00000 0.00000 -0.00000 0.00000 -0.01631 D124 -3.13658 -0.00000 -0.00000 0.00000 0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.823533D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901845 8.101463 6.704200 2 9 0 -1.704621 11.027371 3.033248 3 9 0 2.317910 9.179431 -0.077778 4 8 0 1.178724 8.316903 4.486446 5 7 0 1.080407 11.284854 4.982748 6 7 0 2.362995 11.070272 5.339864 7 7 0 2.165391 13.019799 4.214701 8 7 0 -0.479054 7.325831 6.511563 9 7 0 3.573594 4.012784 12.031501 10 6 0 2.969514 12.137796 4.858355 11 6 0 0.983844 12.443667 4.310758 12 6 0 0.046630 10.313048 5.239231 13 6 0 0.063798 9.133622 4.237088 14 6 0 -1.256568 8.316976 4.394170 15 6 0 -1.258397 7.086948 3.485869 16 6 0 -1.425894 7.893481 5.822669 17 6 0 -2.170088 7.374646 8.070925 18 6 0 -0.876434 7.028210 7.795199 19 6 0 2.818880 4.523998 11.315294 20 6 0 0.069648 6.386336 8.713030 21 6 0 -0.206011 6.278552 10.080082 22 6 0 0.689023 5.667114 10.935957 23 6 0 1.889062 5.153223 10.434090 24 6 0 2.177879 5.258818 9.071003 25 6 0 1.273047 5.869976 8.223226 26 6 0 0.190194 9.631058 2.809688 27 6 0 1.219908 9.176777 1.992220 28 6 0 1.314251 9.633874 0.690917 29 6 0 0.417198 10.536733 0.151822 30 6 0 -0.612061 11.000288 0.959350 31 6 0 -0.703513 10.541402 2.257952 32 1 0 4.029067 12.287925 4.982869 33 1 0 0.047272 12.817219 3.931559 34 1 0 1.001544 7.861359 5.326691 35 1 0 -2.084781 8.971401 4.123441 36 1 0 -2.727162 7.231274 8.980367 37 1 0 -1.121366 6.686712 10.484305 38 1 0 0.469723 5.590269 11.990838 39 1 0 3.104907 4.861029 8.684500 40 1 0 1.490050 5.946660 7.168367 41 1 0 1.939314 8.473071 2.378989 42 1 0 0.526700 10.869000 -0.869545 43 1 0 -1.338840 11.711828 0.596621 44 1 0 -0.907927 10.830799 5.206125 45 1 0 0.197127 9.919346 6.241629 46 1 0 -0.406020 6.452283 3.720471 47 1 0 -2.172337 6.512842 3.626477 48 1 0 -1.194040 7.384745 2.440862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844602 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649290 4.215698 4.782661 0.000000 5 N 5.381051 3.409286 5.618999 3.010767 0.000000 6 N 6.196272 4.676304 5.738306 3.116385 1.348558 7 N 7.487624 4.510277 5.761690 4.812960 2.185662 8 N 2.551202 5.225140 7.394475 2.798490 4.521400 9 N 9.328920 12.571100 13.225189 9.010476 10.429952 10 C 7.360163 5.139222 5.791539 4.236091 2.076466 11 C 6.299356 3.296327 5.629762 4.135097 1.343035 12 C 3.966201 2.905771 5.891892 2.415143 1.441834 13 C 3.993374 2.857066 4.868387 1.404375 2.493452 14 C 2.844226 3.065795 5.789564 2.437040 3.823110 15 C 3.753374 3.991355 5.465166 2.907491 5.033197 16 C 1.731700 4.204738 7.105281 2.957839 4.299817 17 C 1.712212 6.239972 9.476326 4.995086 5.949141 18 C 2.538591 6.273386 8.764438 4.102713 5.464260 19 C 8.172340 11.460725 12.317716 7.981816 9.425105 20 C 3.975781 7.546335 9.493913 4.777149 6.239561 21 C 4.689041 8.628730 10.861280 6.112375 7.259528 22 C 6.060376 9.844526 11.674417 6.989805 8.194686 23 C 6.749592 10.109038 11.264707 6.774062 8.244268 24 C 6.283787 9.208936 9.954447 5.600746 7.364196 25 C 4.971589 7.899437 8.997273 4.467647 6.313376 26 C 5.202652 2.364317 3.615052 2.348555 2.872231 27 C 6.352001 3.614043 2.343183 2.638607 3.661517 28 C 7.502222 4.067178 1.343407 4.019805 4.604372 29 C 7.738233 3.611850 2.346847 4.929152 4.933293 30 C 6.830051 2.344243 3.602206 4.779945 4.374146 31 C 5.527666 1.356269 4.054578 3.668433 3.340600 32 H 8.278103 6.185887 6.180691 4.913237 3.114602 33 H 6.214756 2.660761 5.870612 4.673428 2.126149 34 H 4.146279 4.754665 5.716504 0.972072 3.441633 35 H 2.843361 2.357977 6.089106 3.348225 4.013588 36 H 2.443088 7.129107 10.549790 6.052261 6.849091 37 H 4.411442 8.642902 11.384194 6.627386 7.500523 38 H 6.754414 10.701789 12.725934 8.015804 9.050667 39 H 7.106552 9.648419 9.800280 5.768613 7.685512 40 H 4.913998 7.288262 7.977643 3.592725 5.782824 41 H 6.502489 4.497863 2.584180 2.245943 3.927265 42 H 8.762180 4.498407 2.586498 5.968666 5.893120 43 H 7.265001 2.557231 4.498852 5.744074 5.027243 44 H 3.697190 2.322662 6.407237 3.345404 2.051715 45 H 3.622472 3.890768 6.706721 2.571386 2.056593 46 H 4.225112 4.805213 5.411454 2.564165 5.211195 47 H 3.539530 4.577297 6.402697 3.901768 5.932277 48 H 4.648262 3.725633 4.679555 3.268539 5.181230 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844683 6.685052 0.000000 9 N 9.800597 12.008818 7.607230 0.000000 10 C 1.318834 1.356036 6.146602 10.855171 0.000000 11 C 2.201665 1.318032 5.759848 11.721624 2.082381 12 C 2.439070 3.586825 3.289169 9.913008 3.466702 13 C 3.202036 4.418095 2.955678 9.964663 4.225426 14 C 4.645019 5.818810 2.463787 10.009263 5.716109 15 C 5.693737 6.888559 3.133571 10.287199 6.728300 16 C 4.967975 6.462354 1.301272 8.865906 6.185768 17 C 6.454857 8.095344 2.300780 7.744556 7.708678 18 C 5.732438 7.613922 1.376304 6.844106 7.037346 19 C 8.875094 11.091622 6.465482 1.159261 9.984221 20 C 6.211034 8.284318 2.455643 5.378069 7.506466 21 C 7.213185 9.245033 3.729031 4.819456 8.466471 22 C 7.956919 10.070596 4.867341 3.501111 9.165566 23 C 7.822226 10.031957 5.070938 2.586498 9.002247 24 C 6.908594 9.155143 4.228778 3.502167 8.105148 25 C 6.045233 8.245273 2.849414 4.821269 7.313407 26 C 3.632380 4.166417 4.412011 11.316104 4.266778 27 C 4.012317 4.538962 5.170777 11.532295 4.476995 28 C 4.977530 4.960442 6.513289 12.857299 5.135861 29 C 5.566558 5.072355 7.180492 13.915873 5.588307 30 C 5.295729 4.731805 6.659309 13.745452 5.415150 31 C 4.379652 4.266372 5.336992 12.507548 4.775113 32 H 2.094259 2.144530 6.876222 10.879734 1.077355 33 H 3.224549 2.146541 6.090056 12.472453 3.140075 34 H 3.485806 5.403755 1.970503 8.147481 4.730767 35 H 5.066325 5.870419 3.315025 10.915242 6.009331 36 H 7.341721 8.952969 3.340348 7.705038 8.574209 37 H 7.604054 9.498352 4.074766 5.620174 8.837473 38 H 8.823286 10.887677 5.825359 3.481972 9.999569 39 H 7.091666 9.350257 4.862271 3.484480 8.222472 40 H 5.509706 7.694772 2.492163 5.633037 6.771642 41 H 3.961279 4.908531 4.923701 10.758067 4.542992 42 H 6.478367 5.758542 8.249021 14.924083 6.355000 43 H 6.050911 5.203934 7.413686 14.634335 6.075010 44 H 3.282402 3.901272 3.764691 10.637439 4.106548 45 H 2.613196 4.194676 2.693772 8.933679 3.810656 46 H 5.622784 7.070268 2.925511 9.532140 6.709253 47 H 6.653953 7.842345 3.442656 10.483818 7.719862 48 H 5.885560 6.796037 4.133435 11.228571 6.765423 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436322 1.547783 0.000000 14 C 4.696379 2.529180 1.560433 0.000000 15 C 5.865366 3.896806 2.549785 1.529047 0.000000 16 C 5.366274 2.891890 2.504236 1.499542 2.477738 17 C 7.055573 4.643978 4.773107 3.903976 4.683663 18 C 6.702921 4.263236 4.239924 3.656832 4.326624 19 C 10.730892 8.838382 8.884824 8.882449 9.191996 20 C 7.543674 5.242793 5.251825 4.913122 5.438546 21 C 8.526986 6.306728 6.508825 6.130941 6.726416 22 C 9.481659 7.379028 7.568515 7.321343 7.830210 23 C 9.563744 7.550159 7.588016 7.508991 7.869153 24 C 8.701018 6.691034 6.546004 6.559003 6.807626 25 C 7.655355 5.490830 5.291783 5.200811 5.507430 26 C 3.285401 2.527529 1.516868 2.516051 3.004685 27 C 4.012968 3.634663 2.525448 3.555497 3.569366 28 C 4.594274 4.770252 3.793312 4.696533 4.573523 29 C 4.610231 5.105790 4.333937 5.072113 5.081781 30 C 3.982736 4.384468 3.832074 4.406080 4.702688 31 C 3.267996 3.082675 2.547075 3.133268 3.707955 32 H 3.122399 4.452602 5.121442 6.637238 7.566270 33 H 1.077265 2.825045 3.696283 4.708098 5.894015 34 H 4.693611 2.632544 1.919701 2.485206 3.015903 35 H 4.637691 2.754617 2.157689 1.089726 2.154199 36 H 7.921228 5.584563 5.822979 4.937064 5.689254 37 H 8.699834 6.482694 6.813200 6.306011 7.011211 38 H 10.306164 8.250324 8.534680 8.253749 8.806870 39 H 9.006938 7.137748 6.876254 7.026590 7.142752 40 H 7.115706 4.987020 4.558872 4.567108 4.734450 41 H 4.517774 3.892140 2.721474 3.781399 3.656758 42 H 5.433608 6.152780 5.413272 6.115519 6.038221 43 H 4.441314 5.042812 4.676275 5.094425 5.453782 44 H 2.642314 1.086435 2.182589 2.664606 4.135037 45 H 3.274047 1.087406 2.157157 2.844982 4.211324 46 H 6.178742 4.173372 2.770776 2.157402 1.088295 47 H 6.753103 4.686828 3.498804 2.163998 1.088418 48 H 5.816561 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598630 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713988 3.015913 2.496426 3.708662 1.398727 22 C 5.964504 4.393015 3.763987 2.446815 2.417087 23 C 6.305804 5.195764 4.257615 1.427237 2.791573 24 C 5.520897 4.937782 3.753298 2.446975 2.417452 25 C 4.140234 3.760639 2.478907 3.709735 1.398107 26 C 3.835227 6.192168 5.724320 10.263400 6.737373 27 C 4.829023 7.189604 6.533419 10.541574 7.367425 28 C 6.072252 8.468132 7.877780 11.884954 8.743560 29 C 6.522444 8.910951 8.509080 12.905199 9.520550 30 C 5.828073 8.133095 7.910508 12.686972 9.048361 31 C 4.498947 6.780106 6.559995 11.430304 7.715594 32 H 7.054998 8.491520 7.722548 10.091715 8.026197 33 H 5.476286 7.188368 7.020939 11.444600 8.013690 34 H 2.477798 4.222198 3.211615 7.092535 3.809385 35 H 2.117408 4.259053 4.326419 9.774867 5.691086 36 H 3.478919 1.076091 2.207046 6.598470 2.933860 37 H 4.824923 2.719829 2.721746 4.570931 2.155494 38 H 6.851603 5.051566 4.634997 2.666802 3.396735 39 H 6.157435 5.875399 4.619373 2.667673 3.397083 40 H 3.755496 4.031174 2.676363 4.581131 2.144025 41 H 4.849689 7.105762 6.273069 9.809503 6.926051 42 H 7.579714 9.970716 9.581140 13.927793 10.589094 43 H 6.472938 8.681437 8.600560 13.558816 9.809221 44 H 3.045694 4.663166 4.600433 9.538698 5.745197 45 H 2.629421 3.927535 3.453228 7.856554 4.313495 46 H 2.745256 4.784260 4.142027 8.473464 5.015601 47 H 2.699370 4.527232 4.395818 9.380066 5.560173 48 H 3.427709 5.714052 5.375586 10.151007 6.475633 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782291 2.404397 1.382375 0.000000 26 C 8.015915 9.055270 9.003813 7.891225 6.680172 27 C 8.708988 9.622370 9.375603 8.147225 7.054304 28 C 10.085922 11.003952 10.739463 9.492777 8.420470 29 C 10.820852 11.835736 11.699299 10.512287 9.362621 30 C 10.278493 11.387197 11.411156 10.322168 9.090524 31 C 8.922170 10.050155 10.129321 9.089872 7.830295 32 H 8.945950 9.509484 9.230352 8.339549 7.699716 33 H 8.979012 10.029827 10.218216 9.385244 8.257428 34 H 5.153464 6.031273 5.848694 4.709231 3.525513 35 H 6.801675 8.063664 8.378198 7.512118 6.140202 36 H 2.910885 4.235711 5.266985 5.287553 4.292792 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398984 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384331 2.136880 1.079676 41 H 8.290064 9.091662 8.712552 7.427744 6.432350 42 H 11.895520 12.901777 12.739635 11.533214 10.403161 43 H 10.988168 12.147126 12.256037 11.217121 9.955617 44 H 6.706049 7.876856 8.209119 7.450265 6.202364 45 H 5.305810 6.352964 6.569270 5.800798 4.634839 46 H 6.365127 7.340221 7.213018 6.060452 4.840780 47 H 6.750581 7.895007 8.042830 7.080947 5.780488 48 H 7.781873 8.869207 8.853073 7.736160 6.466590 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385750 1.380329 32 H 5.149621 5.149232 5.730189 6.281026 6.275888 33 H 3.380923 4.288231 4.716002 4.429884 3.545417 34 H 3.182047 3.591198 4.972927 5.854772 5.615181 35 H 2.708617 3.937671 4.875912 4.948123 4.036924 36 H 7.235137 8.258241 9.529979 9.937619 9.111302 37 H 8.324008 9.154097 10.513251 11.133285 10.468576 38 H 10.034920 10.648859 12.031301 12.830923 12.334192 39 H 8.109386 8.183246 9.480711 10.594526 10.544396 40 H 5.853417 6.107302 7.455456 8.452910 8.277072 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371301 2.159251 1.079847 44 H 2.896232 4.194361 5.172796 5.233394 4.260442 45 H 3.444035 4.433393 5.669204 6.124978 5.452127 46 H 3.360001 3.612945 4.718057 5.485953 5.324528 47 H 3.996494 4.612448 5.524007 5.913596 5.448413 48 H 2.664218 3.039705 3.796368 4.215545 3.950409 31 32 33 34 35 31 C 0.000000 32 H 5.733483 0.000000 33 H 2.923008 4.152120 0.000000 34 H 4.416674 5.373881 5.236180 0.000000 35 H 2.802294 7.008358 4.401452 3.493623 0.000000 36 H 7.761634 9.337897 8.024383 5.258289 5.199079 37 H 9.094290 9.389693 9.049161 5.699783 6.827046 38 H 10.982681 10.326624 10.833248 7.060563 8.936078 39 H 9.384627 8.349546 9.759126 4.970010 8.039358 40 H 7.073581 7.171795 7.730661 2.701200 5.585701 41 H 3.358152 5.069552 4.986172 3.153181 4.414158 42 H 3.376682 6.966396 5.203461 6.903964 5.945639 43 H 2.129215 6.955968 3.776904 6.532769 4.528226 44 H 2.969387 5.152375 2.546132 3.532448 2.452458 45 H 4.131318 4.677435 3.708982 2.391550 3.254601 46 H 4.352972 7.437631 6.384547 2.558647 3.053945 47 H 4.501067 8.581887 6.690658 3.844833 2.509811 48 H 3.199775 7.601567 5.768432 3.657288 2.478300 36 37 38 39 40 36 H 0.000000 37 H 2.266485 0.000000 38 H 4.687846 2.450183 0.000000 39 H 6.302272 4.943056 4.290438 0.000000 40 H 4.766388 4.285163 4.942096 2.466783 0.000000 41 H 8.179013 8.846185 10.141888 7.359682 5.433482 42 H 10.992790 12.211370 13.901716 11.576815 9.474466 43 H 9.606769 11.093484 13.060344 11.493221 9.188451 44 H 5.523685 6.714029 8.682938 7.989999 5.784073 45 H 4.824716 5.494419 7.201988 6.325297 4.279338 46 H 5.801813 6.805595 8.361158 6.284925 3.967206 47 H 5.430296 6.940070 8.820099 7.494090 5.126268 48 H 6.718568 8.074002 9.858514 7.989562 5.623320 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653855 6.242867 4.712688 0.000000 45 H 4.477378 7.181870 6.118685 1.767529 0.000000 46 H 3.373982 6.437826 6.188005 4.650858 4.329036 47 H 4.722753 6.817267 6.074883 4.768519 4.904860 48 H 3.317558 5.104877 4.705937 4.427622 4.775498 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390042 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4043958676 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3645507211 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000011 -0.000008 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3256. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 3558 3309. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3256. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1365 9. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000064 0.000004329 0.000001460 2 9 0.000002401 0.000003527 0.000001619 3 9 -0.000001747 -0.000001431 -0.000000812 4 8 -0.000000764 -0.000000966 -0.000000466 5 7 0.000003662 -0.000000864 0.000000289 6 7 0.000003679 -0.000002923 -0.000000308 7 7 0.000005718 -0.000002351 0.000000229 8 7 -0.000001186 0.000000876 0.000000091 9 7 -0.000003206 -0.000006347 -0.000002681 10 6 0.000004896 -0.000003599 -0.000000334 11 6 0.000005061 -0.000000579 0.000000660 12 6 0.000002410 0.000000432 0.000000597 13 6 0.000000275 0.000000714 0.000000261 14 6 -0.000000809 0.000002554 0.000000736 15 6 -0.000003024 0.000002772 0.000000402 16 6 -0.000000829 0.000002474 0.000000604 17 6 -0.000000333 0.000002901 0.000000912 18 6 -0.000001028 0.000001121 0.000000348 19 6 -0.000002972 -0.000004966 -0.000002338 20 6 -0.000001494 -0.000000430 -0.000000434 21 6 -0.000000937 -0.000000400 -0.000000308 22 6 -0.000001376 -0.000001903 -0.000000910 23 6 -0.000002381 -0.000003512 -0.000001577 24 6 -0.000002919 -0.000003580 -0.000001696 25 6 -0.000002448 -0.000002062 -0.000001111 26 6 0.000000293 0.000000895 0.000000321 27 6 -0.000000794 -0.000000368 -0.000000230 28 6 -0.000000732 -0.000000194 -0.000000176 29 6 0.000000288 0.000001238 0.000000463 30 6 0.000001327 0.000002503 0.000001124 31 6 0.000001368 0.000002271 0.000001035 32 1 0.000005156 -0.000005169 -0.000000838 33 1 0.000005449 0.000000782 0.000001256 34 1 -0.000001005 -0.000000919 -0.000000497 35 1 -0.000000003 0.000003790 0.000001303 36 1 -0.000000127 0.000003482 0.000001157 37 1 -0.000000173 0.000000822 0.000000245 38 1 -0.000001009 -0.000001837 -0.000000828 39 1 -0.000003686 -0.000004798 -0.000002291 40 1 -0.000002857 -0.000002105 -0.000001240 41 1 -0.000001573 -0.000001508 -0.000000797 42 1 0.000000272 0.000001340 0.000000496 43 1 0.000002188 0.000003635 0.000001622 44 1 0.000003199 0.000001841 0.000001200 45 1 0.000002384 -0.000000001 0.000000434 46 1 -0.000003811 0.000001501 -0.000000168 47 1 -0.000003767 0.000004060 0.000000710 48 1 -0.000003098 0.000002952 0.000000465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006347 RMS 0.000002236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000030 Search for a local minimum. Step number 85 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 85 DE= -5.23D-11 DEPred=-2.82D-11 R= 1.85D+00 Trust test= 1.85D+00 RLast= 6.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00217 0.00258 0.00286 0.00348 0.00613 Eigenvalues --- 0.00861 0.01142 0.01382 0.01690 0.01792 Eigenvalues --- 0.01840 0.01887 0.01927 0.02109 0.02123 Eigenvalues --- 0.02183 0.02193 0.02227 0.02235 0.02242 Eigenvalues --- 0.02249 0.02257 0.02269 0.02280 0.02286 Eigenvalues --- 0.02299 0.02311 0.02321 0.02328 0.02537 Eigenvalues --- 0.02652 0.02732 0.02957 0.03869 0.04601 Eigenvalues --- 0.04985 0.05114 0.05377 0.05452 0.05625 Eigenvalues --- 0.05705 0.05887 0.06071 0.06512 0.06848 Eigenvalues --- 0.07500 0.07988 0.08284 0.09629 0.12813 Eigenvalues --- 0.15423 0.15575 0.15853 0.15905 0.15985 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16009 Eigenvalues --- 0.16044 0.16075 0.16244 0.16871 0.17395 Eigenvalues --- 0.19054 0.19338 0.20788 0.22054 0.22176 Eigenvalues --- 0.22822 0.22938 0.23170 0.23904 0.23943 Eigenvalues --- 0.24451 0.24612 0.24733 0.24985 0.25002 Eigenvalues --- 0.25342 0.25580 0.25788 0.26177 0.27127 Eigenvalues --- 0.29501 0.29872 0.30885 0.31667 0.32330 Eigenvalues --- 0.33482 0.34281 0.34725 0.34953 0.35036 Eigenvalues --- 0.35095 0.35176 0.35320 0.35841 0.35946 Eigenvalues --- 0.35956 0.35990 0.36024 0.36096 0.36167 Eigenvalues --- 0.36397 0.36485 0.36596 0.36885 0.38108 Eigenvalues --- 0.39365 0.40811 0.41537 0.42489 0.42927 Eigenvalues --- 0.43262 0.43902 0.46110 0.46249 0.46727 Eigenvalues --- 0.47156 0.47506 0.47602 0.48129 0.48318 Eigenvalues --- 0.48833 0.49379 0.50213 0.52276 0.52857 Eigenvalues --- 0.53309 0.53762 0.54784 0.55869 0.60240 Eigenvalues --- 0.63675 0.67308 1.28734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-2.18628704D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.17072367D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003355 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 -0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 -0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 -0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 -0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 -0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 -0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 -0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 -0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 -0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 -0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 -0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 -0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 -0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 -0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85595 0.00000 0.00000 0.00000 0.00000 1.85596 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12652 0.00000 0.00000 0.00000 0.00000 2.12652 A5 2.23828 -0.00000 0.00000 -0.00000 -0.00000 2.23828 A6 1.78433 -0.00000 0.00000 -0.00000 -0.00000 1.78433 A7 1.78512 0.00000 0.00000 0.00000 0.00000 1.78512 A8 1.95843 0.00000 0.00000 -0.00000 -0.00000 1.95843 A9 2.01205 -0.00000 0.00000 0.00000 0.00000 2.01205 A10 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A11 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A12 1.92748 0.00000 0.00000 -0.00000 -0.00000 1.92748 A13 2.13866 -0.00000 0.00000 -0.00000 -0.00000 2.13866 A14 2.21698 -0.00000 0.00000 0.00000 0.00000 2.21698 A15 1.97194 0.00000 0.00000 0.00000 0.00000 1.97194 A16 1.87898 -0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.88470 -0.00000 0.00000 -0.00000 -0.00000 1.88470 A18 1.93174 -0.00000 0.00000 -0.00000 -0.00000 1.93174 A19 1.89592 -0.00000 0.00000 0.00000 0.00000 1.89592 A20 1.89888 0.00000 0.00000 -0.00000 -0.00000 1.89888 A21 1.91452 0.00000 0.00000 0.00000 0.00000 1.91452 A22 1.92787 0.00000 0.00000 0.00000 0.00000 1.92787 A23 1.86674 -0.00000 0.00000 0.00000 0.00000 1.86674 A24 1.90099 -0.00000 0.00000 -0.00000 -0.00000 1.90099 A25 1.93940 0.00000 0.00000 -0.00000 -0.00000 1.93940 A26 1.91438 0.00000 0.00000 0.00000 0.00000 1.91438 A27 1.94144 0.00000 0.00000 0.00000 0.00000 1.94144 A28 1.91691 -0.00000 0.00000 -0.00000 -0.00000 1.91691 A29 1.87947 -0.00000 0.00000 -0.00000 -0.00000 1.87947 A30 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A31 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A32 1.89700 0.00000 0.00000 0.00000 0.00000 1.89700 A33 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A34 1.92685 -0.00000 0.00000 -0.00000 -0.00000 1.92685 A35 1.92851 0.00000 0.00000 -0.00000 -0.00000 1.92851 A36 1.89886 0.00000 0.00000 -0.00000 -0.00000 1.89886 A37 1.89673 -0.00000 0.00000 -0.00000 -0.00000 1.89673 A38 1.89439 0.00000 0.00000 0.00000 0.00000 1.89439 A39 1.98566 -0.00000 0.00000 0.00000 0.00000 1.98566 A40 2.14988 0.00000 0.00000 0.00000 0.00000 2.14989 A41 2.14761 0.00000 0.00000 -0.00000 -0.00000 2.14761 A42 1.92937 0.00000 0.00000 -0.00000 -0.00000 1.92937 A43 2.10588 -0.00000 0.00000 0.00000 0.00000 2.10589 A44 2.24780 -0.00000 0.00000 -0.00000 -0.00000 2.24779 A45 1.98937 -0.00000 0.00000 0.00000 0.00000 1.98937 A46 2.08545 -0.00000 0.00000 -0.00000 -0.00000 2.08545 A47 2.20833 0.00000 0.00000 -0.00000 -0.00000 2.20833 A48 2.11579 0.00000 0.00000 -0.00000 -0.00000 2.11579 A49 2.09186 0.00000 0.00000 -0.00000 -0.00000 2.09186 A50 2.07553 -0.00000 0.00000 0.00000 0.00000 2.07553 A51 2.10838 0.00000 0.00000 -0.00000 -0.00000 2.10838 A52 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A53 2.07639 0.00000 0.00000 0.00000 0.00000 2.07639 A54 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A55 2.10031 -0.00000 0.00000 0.00000 0.00000 2.10031 A56 2.09266 0.00000 0.00000 0.00000 0.00000 2.09266 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09549 -0.00000 0.00000 -0.00000 -0.00000 2.09549 A59 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A60 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A61 2.09272 0.00000 0.00000 -0.00000 -0.00000 2.09272 A62 2.10026 -0.00000 0.00000 0.00000 0.00000 2.10026 A63 2.10810 -0.00000 0.00000 -0.00000 -0.00000 2.10810 A64 2.08179 0.00000 0.00000 -0.00000 -0.00000 2.08179 A65 2.09327 -0.00000 0.00000 0.00000 0.00000 2.09327 A66 2.10319 0.00000 0.00000 0.00000 0.00000 2.10319 A67 2.13501 -0.00000 0.00000 -0.00000 -0.00000 2.13501 A68 2.04497 0.00000 0.00000 -0.00000 -0.00000 2.04497 A69 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A70 2.09013 0.00000 0.00000 -0.00000 -0.00000 2.09013 A71 2.10361 -0.00000 0.00000 0.00000 0.00000 2.10361 A72 2.06888 0.00000 0.00000 0.00000 0.00000 2.06888 A73 2.07449 0.00000 0.00000 0.00000 0.00000 2.07449 A74 2.13982 -0.00000 0.00000 -0.00000 -0.00000 2.13982 A75 2.06295 -0.00000 0.00000 0.00000 0.00000 2.06295 A76 2.09924 0.00000 0.00000 -0.00000 -0.00000 2.09924 A77 2.12099 0.00000 0.00000 0.00000 0.00000 2.12099 A78 2.07770 -0.00000 0.00000 -0.00000 -0.00000 2.07770 A79 2.12204 0.00000 0.00000 -0.00000 -0.00000 2.12204 A80 2.08344 0.00000 0.00000 0.00000 0.00000 2.08344 A81 2.07417 -0.00000 0.00000 0.00000 0.00000 2.07417 A82 2.05734 -0.00000 0.00000 -0.00000 -0.00000 2.05734 A83 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A84 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D2 3.13328 0.00000 0.00000 0.00001 0.00001 3.13329 D3 0.00539 -0.00000 0.00000 -0.00000 -0.00000 0.00539 D4 -3.11981 -0.00000 0.00000 0.00000 0.00000 -3.11981 D5 1.23305 -0.00000 0.00000 0.00000 0.00000 1.23305 D6 -0.86260 0.00000 0.00000 0.00000 0.00000 -0.86260 D7 -2.94506 -0.00000 0.00000 0.00000 0.00000 -2.94505 D8 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D9 3.07635 0.00000 0.00000 0.00000 0.00000 3.07635 D10 -0.00823 0.00000 0.00000 -0.00000 -0.00000 -0.00823 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0.00000 0.00000 0.00000 -0.00300 D121 3.12212 0.00000 0.00000 -0.00000 -0.00000 3.12212 D122 0.00185 -0.00000 0.00000 -0.00000 -0.00000 0.00185 D123 -0.01631 0.00000 0.00000 -0.00000 -0.00000 -0.01631 D124 -3.13658 -0.00000 0.00000 -0.00000 -0.00000 -3.13658 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 0.000034 0.000004 NO Predicted change in Energy=-1.255871D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901834 8.101483 6.704205 2 9 0 -1.704630 11.027357 3.033239 3 9 0 2.317931 9.179447 -0.077768 4 8 0 1.178730 8.316912 4.486453 5 7 0 1.080389 11.284864 4.982751 6 7 0 2.362977 11.070293 5.339873 7 7 0 2.165363 13.019816 4.214706 8 7 0 -0.479052 7.325823 6.511559 9 7 0 3.573583 4.012751 12.031490 10 6 0 2.969491 12.137821 4.858367 11 6 0 0.983820 12.443675 4.310758 12 6 0 0.046619 10.313050 5.239231 13 6 0 0.063799 9.133623 4.237089 14 6 0 -1.256562 8.316969 4.394167 15 6 0 -1.258379 7.086938 3.485869 16 6 0 -1.425890 7.893479 5.822666 17 6 0 -2.170076 7.374668 8.070931 18 6 0 -0.876429 7.028215 7.795200 19 6 0 2.818872 4.523972 11.315285 20 6 0 0.069651 6.386335 8.713029 21 6 0 -0.205982 6.278601 10.080090 22 6 0 0.689048 5.667155 10.935963 23 6 0 1.889058 5.153206 10.434083 24 6 0 2.177849 5.258751 9.070987 25 6 0 1.273020 5.869918 8.223213 26 6 0 0.190198 9.631058 2.809689 27 6 0 1.219920 9.176785 1.992226 28 6 0 1.314264 9.633882 0.690922 29 6 0 0.417207 10.536733 0.151823 30 6 0 -0.612060 11.000281 0.959346 31 6 0 -0.703514 10.541395 2.257948 32 1 0 4.029041 12.287959 4.982886 33 1 0 0.047247 12.817217 3.931552 34 1 0 1.001548 7.861364 5.326695 35 1 0 -2.084778 8.971388 4.123432 36 1 0 -2.727147 7.231306 8.980377 37 1 0 -1.121313 6.686808 10.484320 38 1 0 0.469769 5.590348 11.990851 39 1 0 3.104854 4.860918 8.684475 40 1 0 1.490003 5.946565 7.168346 41 1 0 1.939329 8.473085 2.378999 42 1 0 0.526711 10.869000 -0.869544 43 1 0 -1.338843 11.711814 0.596613 44 1 0 -0.907942 10.830794 5.206120 45 1 0 0.197115 9.919351 6.241629 46 1 0 -0.406001 6.452277 3.720479 47 1 0 -2.172317 6.512828 3.626474 48 1 0 -1.194016 7.384732 2.440862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844587 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649283 4.215697 4.782662 0.000000 5 N 5.381024 3.409287 5.618998 3.010768 0.000000 6 N 6.196246 4.676305 5.738306 3.116388 1.348558 7 N 7.487595 4.510278 5.761688 4.812961 2.185662 8 N 2.551202 5.225142 7.394475 2.798492 4.521407 9 N 9.328919 12.571107 13.225185 9.010477 10.429974 10 C 7.360135 5.139224 5.791540 4.236094 2.076466 11 C 6.299327 3.296328 5.629760 4.135097 1.343035 12 C 3.966175 2.905771 5.891891 2.415143 1.441834 13 C 3.993364 2.857066 4.868387 1.404375 2.493453 14 C 2.844227 3.065794 5.789565 2.437040 3.823110 15 C 3.753389 3.991355 5.465171 2.907491 5.033197 16 C 1.731700 4.204734 7.105282 2.957839 4.299813 17 C 1.712212 6.239962 9.476325 4.995079 5.949119 18 C 2.538591 6.273382 8.764436 4.102709 5.464254 19 C 8.172339 11.460731 12.317712 7.981817 9.425124 20 C 3.975781 7.546335 9.493910 4.777146 6.239564 21 C 4.689042 8.628715 10.861266 6.112357 7.259496 22 C 6.060377 9.844516 11.674404 6.989791 8.194665 23 C 6.749591 10.109042 11.264704 6.774062 8.244283 24 C 6.283785 9.208955 9.954455 5.600762 7.364247 25 C 4.971587 7.899456 8.997282 4.467667 6.313425 26 C 5.202645 2.364317 3.615052 2.348555 2.872231 27 C 6.351997 3.614043 2.343183 2.638607 3.661517 28 C 7.502219 4.067178 1.343407 4.019805 4.604371 29 C 7.738228 3.611850 2.346847 4.929152 4.933292 30 C 6.830043 2.344242 3.602206 4.779945 4.374146 31 C 5.527655 1.356269 4.054578 3.668433 3.340600 32 H 8.278076 6.185889 6.180693 4.913241 3.114602 33 H 6.214726 2.660759 5.870606 4.673426 2.126148 34 H 4.146273 4.754666 5.716504 0.972072 3.441637 35 H 2.843360 2.357974 6.089106 3.348225 4.013588 36 H 2.443089 7.129095 10.549789 6.052253 6.849064 37 H 4.411443 8.642872 11.384171 6.627356 7.500458 38 H 6.754416 10.701770 12.725913 8.015782 9.050626 39 H 7.106549 9.648449 9.800298 5.768643 7.685591 40 H 4.913993 7.288294 7.977666 3.592769 5.782910 41 H 6.502488 4.497863 2.584180 2.245944 3.927264 42 H 8.762176 4.498407 2.586498 5.968667 5.893119 43 H 7.264992 2.557231 4.498852 5.744075 5.027244 44 H 3.697161 2.322663 6.407236 3.345403 2.051715 45 H 3.622444 3.890769 6.706720 2.571386 2.056593 46 H 4.225125 4.805214 5.411463 2.564166 5.211198 47 H 3.539555 4.577295 6.402701 3.901769 5.932278 48 H 4.648275 3.725634 4.679559 3.268536 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844692 6.685060 0.000000 9 N 9.800622 12.008847 7.607229 0.000000 10 C 1.318834 1.356036 6.146611 10.855201 0.000000 11 C 2.201665 1.318032 5.759855 11.721649 2.082381 12 C 2.439070 3.586825 3.289176 9.913023 3.466703 13 C 3.202037 4.418096 2.955680 9.964667 4.225427 14 C 4.645021 5.818810 2.463786 10.009260 5.716110 15 C 5.693739 6.888560 3.133563 10.287182 6.728302 16 C 4.967973 6.462350 1.301272 8.865905 6.185765 17 C 6.454835 8.095320 2.300780 7.744555 7.708654 18 C 5.732432 7.613916 1.376304 6.844105 7.037340 19 C 8.875117 11.091647 6.465481 1.159261 9.984246 20 C 6.211037 8.284322 2.455643 5.378069 7.506469 21 C 7.213149 9.244998 3.729028 4.819456 8.466433 22 C 7.956893 10.070571 4.867338 3.501110 9.165539 23 C 7.822244 10.031976 5.070937 2.586498 9.002266 24 C 6.908654 9.155203 4.228779 3.502166 8.105212 25 C 6.045291 8.245328 2.849416 4.821269 7.313467 26 C 3.632382 4.166417 4.412012 11.316107 4.266780 27 C 4.012318 4.538961 5.170778 11.532294 4.476996 28 C 4.977531 4.960441 6.513289 12.857298 5.135862 29 C 5.566559 5.072354 7.180493 13.915874 5.588308 30 C 5.295731 4.731804 6.659310 13.745455 5.415151 31 C 4.379654 4.266372 5.336993 12.507553 4.775114 32 H 2.094259 2.144530 6.876230 10.879767 1.077355 33 H 3.224549 2.146541 6.090061 12.472476 3.140075 34 H 3.485812 5.403759 1.970504 8.147482 4.730773 35 H 5.066326 5.870418 3.315025 10.915242 6.009331 36 H 7.341693 8.952939 3.340348 7.705036 8.574179 37 H 7.603983 9.498278 4.074760 5.620175 8.837396 38 H 8.823238 10.887628 5.825355 3.481972 9.999517 39 H 7.091762 9.350353 4.862274 3.484480 8.222576 40 H 5.509808 7.694867 2.492167 5.633037 6.771746 41 H 3.961280 4.908530 4.923701 10.758064 4.542993 42 H 6.478368 5.758541 8.249021 14.924083 6.355001 43 H 6.050913 5.203934 7.413687 14.634340 6.075012 44 H 3.282402 3.901272 3.764697 10.637455 4.106548 45 H 2.613196 4.194676 2.693780 8.933697 3.810655 46 H 5.622788 7.070271 2.925499 9.532118 6.709257 47 H 6.653955 7.842346 3.442648 10.483799 7.719864 48 H 5.885561 6.796038 4.133427 11.228553 6.765425 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436322 1.547783 0.000000 14 C 4.696378 2.529180 1.560433 0.000000 15 C 5.865367 3.896806 2.549785 1.529047 0.000000 16 C 5.366270 2.891886 2.504234 1.499542 2.477738 17 C 7.055551 4.643959 4.773099 3.903977 4.683671 18 C 6.702915 4.263231 4.239920 3.656831 4.326623 19 C 10.730913 8.838396 8.884827 8.882446 9.191981 20 C 7.543677 5.242794 5.251825 4.913121 5.438539 21 C 8.526955 6.306703 6.508809 6.130936 6.726417 22 C 9.481637 7.379011 7.568503 7.321339 7.830207 23 C 9.563760 7.550170 7.588019 7.508989 7.869140 24 C 8.701069 6.691071 6.546022 6.559003 6.807604 25 C 7.655404 5.490868 5.291802 5.200811 5.507408 26 C 3.285401 2.527529 1.516868 2.516052 3.004687 27 C 4.012967 3.634663 2.525448 3.555498 3.569370 28 C 4.594272 4.770252 3.793312 4.696534 4.573527 29 C 4.610230 5.105789 4.333937 5.072114 5.081785 30 C 3.982735 4.384467 3.832074 4.406080 4.702691 31 C 3.267995 3.082675 2.547075 3.133268 3.707956 32 H 3.122399 4.452602 5.121444 6.637240 7.566273 33 H 1.077265 2.825045 3.696281 4.708095 5.894013 34 H 4.693614 2.632547 1.919702 2.485205 3.015899 35 H 4.637690 2.754617 2.157690 1.089726 2.154199 36 H 7.921200 5.584541 5.822970 4.937064 5.689265 37 H 8.699768 6.482643 6.813170 6.306003 7.011220 38 H 10.306122 8.250293 8.534660 8.253743 8.806871 39 H 9.007019 7.137805 6.876283 7.026591 7.142722 40 H 7.115790 4.987087 4.558910 4.567111 4.734415 41 H 4.517773 3.892139 2.721474 3.781401 3.656762 42 H 5.433606 6.152779 5.413272 6.115519 6.038225 43 H 4.441313 5.042811 4.676275 5.094425 5.453784 44 H 2.642314 1.086435 2.182589 2.664605 4.135036 45 H 3.274047 1.087406 2.157157 2.844982 4.211323 46 H 6.178744 4.173372 2.770778 2.157402 1.088295 47 H 6.753103 4.686827 3.498805 2.163998 1.088418 48 H 5.816562 4.236165 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598629 5.684846 0.000000 20 C 3.586408 2.530903 1.466113 4.218809 0.000000 21 C 4.713986 3.015915 2.496426 3.708662 1.398726 22 C 5.964502 4.393017 3.763986 2.446815 2.417086 23 C 6.305802 5.195763 4.257614 1.427237 2.791572 24 C 5.520898 4.937780 3.753298 2.446974 2.417452 25 C 4.140234 3.760635 2.478907 3.709735 1.398107 26 C 3.835226 6.192161 5.724317 10.263401 6.737372 27 C 4.829023 7.189601 6.533417 10.541572 7.367423 28 C 6.072252 8.468129 7.877779 11.884953 8.743559 29 C 6.522443 8.910947 8.509078 12.905199 9.520549 30 C 5.828072 8.133088 7.910505 12.686974 9.048360 31 C 4.498945 6.780099 6.559992 11.430307 7.715593 32 H 7.054996 8.491496 7.722542 10.091743 8.026201 33 H 5.476280 7.188346 7.020933 11.444620 8.013692 34 H 2.477797 4.222193 3.211612 7.092535 3.809383 35 H 2.117408 4.259054 4.326420 9.774867 5.691086 36 H 3.478919 1.076091 2.207045 6.598468 2.933859 37 H 4.824918 2.719835 2.721745 4.570932 2.155494 38 H 6.851601 5.051569 4.634997 2.666802 3.396735 39 H 6.157437 5.875395 4.619372 2.667672 3.397083 40 H 3.755497 4.031168 2.676361 4.581131 2.144024 41 H 4.849690 7.105760 6.273067 9.809500 6.926049 42 H 7.579713 9.970713 9.581138 13.927793 10.589093 43 H 6.472936 8.681430 8.600557 13.558820 9.809220 44 H 3.045689 4.663146 4.600428 9.538712 5.745199 45 H 2.629417 3.927512 3.453222 7.856570 4.313498 46 H 2.745255 4.784266 4.142023 8.473443 5.015590 47 H 2.699372 4.527248 4.395819 9.380049 5.560167 48 H 3.427709 5.714060 5.375584 10.150990 6.475626 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015900 9.055258 9.003814 7.891240 6.680188 27 C 8.708973 9.622357 9.375601 8.147238 7.054317 28 C 10.085907 11.003939 10.739462 9.492788 8.420483 29 C 10.820838 11.835724 11.699299 10.512299 9.362634 30 C 10.278478 11.387185 11.411157 10.322183 9.090539 31 C 8.922155 10.050143 10.129324 9.089889 7.830311 32 H 8.945909 9.509454 9.230373 8.339619 7.699780 33 H 8.978983 10.029809 10.218231 9.385289 8.257471 34 H 5.153449 6.031260 5.848693 4.709246 3.525531 35 H 6.801672 8.063661 8.378198 7.512120 6.140206 36 H 2.910891 4.235714 5.266983 5.287548 4.292786 37 H 1.080678 2.126284 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861934 3.384332 2.136881 1.079676 41 H 8.290049 9.091648 8.712549 7.427754 6.432362 42 H 11.895506 12.901764 12.739634 11.533226 10.403174 43 H 10.988153 12.147115 12.256040 11.217137 9.955632 44 H 6.706026 7.876842 8.209130 7.450299 6.202397 45 H 5.305782 6.352946 6.569283 5.800841 4.634884 46 H 6.365125 7.340215 7.212999 6.060422 4.840751 47 H 6.750592 7.895011 8.042816 7.080916 5.780458 48 H 7.781872 8.869202 8.853058 7.736138 6.466569 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380329 32 H 5.149624 5.149234 5.730191 6.281028 6.275891 33 H 3.380920 4.288227 4.715997 4.429879 3.545412 34 H 3.182047 3.591198 4.972926 5.854772 5.615181 35 H 2.708617 3.937672 4.875912 4.948122 4.036923 36 H 7.235130 8.258237 9.529976 9.937614 9.111295 37 H 8.323979 9.154072 10.513226 11.133259 10.468549 38 H 10.034901 10.648839 12.031281 12.830903 12.334173 39 H 8.109413 8.183270 9.480733 10.594550 10.544422 40 H 5.853450 6.107331 7.455482 8.452936 8.277100 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896232 4.194360 5.172795 5.233394 4.260441 45 H 3.444035 4.433392 5.669203 6.124977 5.452127 46 H 3.360006 3.612952 4.718065 5.485960 5.324533 47 H 3.996495 4.612451 5.524011 5.913599 5.448413 48 H 2.664219 3.039707 3.796372 4.215549 3.950412 31 32 33 34 35 31 C 0.000000 32 H 5.733485 0.000000 33 H 2.923005 4.152120 0.000000 34 H 4.416674 5.373887 5.236181 0.000000 35 H 2.802293 7.008359 4.401449 3.493623 0.000000 36 H 7.761626 9.337866 8.024357 5.258283 5.199080 37 H 9.094261 9.389612 9.049100 5.699756 6.827039 38 H 10.982661 10.326566 10.833211 7.060544 8.936074 39 H 9.384655 8.349660 9.759198 4.970037 8.039363 40 H 7.073612 7.171905 7.730733 2.701245 5.585706 41 H 3.358151 5.069554 4.986168 3.153180 4.414158 42 H 3.376682 6.966398 5.203456 6.903964 5.945638 43 H 2.129215 6.955970 3.776901 6.532769 4.528224 44 H 2.969387 5.152374 2.546132 3.532450 2.452457 45 H 4.131318 4.677435 3.708982 2.391554 3.254601 46 H 4.352976 7.437637 6.384547 2.558641 3.053945 47 H 4.501067 8.581890 6.690655 3.844830 2.509811 48 H 3.199777 7.601569 5.768430 3.657282 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266500 0.000000 38 H 4.687853 2.450184 0.000000 39 H 6.302264 4.943056 4.290438 0.000000 40 H 4.766379 4.285162 4.942096 2.466784 0.000000 41 H 8.179010 8.846160 10.141867 7.359703 5.433511 42 H 10.992786 12.211344 13.901696 11.576837 9.474491 43 H 9.606760 11.093456 13.060325 11.493248 9.188479 44 H 5.523661 6.713981 8.682910 7.990051 5.784130 45 H 4.824690 5.494361 7.201955 6.325361 4.279415 46 H 5.801821 6.805602 8.361157 6.284886 3.967160 47 H 5.430316 6.940096 8.820113 7.494046 5.126217 48 H 6.718578 8.074008 9.858513 7.989533 5.623290 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653854 6.242866 4.712688 0.000000 45 H 4.477377 7.181870 6.118685 1.767529 0.000000 46 H 3.373990 6.437834 6.188010 4.650858 4.329035 47 H 4.722757 6.817269 6.074883 4.768518 4.904859 48 H 3.317559 5.104881 4.705940 4.427622 4.775497 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390045 0.0703933 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4045777563 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3647326051 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000014 0.000012 -0.000015 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2975. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 1711 1594. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2975. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 2365 2169. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000014 0.000004305 0.000001534 2 9 0.000002409 0.000003546 0.000001629 3 9 -0.000001745 -0.000001440 -0.000000812 4 8 -0.000000674 -0.000000977 -0.000000488 5 7 0.000003702 -0.000001092 0.000000373 6 7 0.000003495 -0.000002788 -0.000000303 7 7 0.000006035 -0.000002291 0.000000332 8 7 -0.000001215 0.000000959 -0.000000049 9 7 -0.000003311 -0.000006265 -0.000002773 10 6 0.000004836 -0.000003538 -0.000000493 11 6 0.000005052 -0.000000777 0.000000684 12 6 0.000002493 0.000000493 0.000000585 13 6 0.000000100 0.000000706 0.000000290 14 6 -0.000000766 0.000002577 0.000000709 15 6 -0.000003037 0.000002823 0.000000432 16 6 -0.000000600 0.000002333 0.000000831 17 6 -0.000000508 0.000002937 0.000000919 18 6 -0.000001010 0.000001197 0.000000159 19 6 -0.000002805 -0.000005082 -0.000002202 20 6 -0.000001446 -0.000000483 -0.000000413 21 6 -0.000000991 -0.000000406 -0.000000212 22 6 -0.000001444 -0.000001916 -0.000000927 23 6 -0.000002364 -0.000003510 -0.000001607 24 6 -0.000002900 -0.000003537 -0.000001696 25 6 -0.000002393 -0.000002062 -0.000001192 26 6 0.000000333 0.000000843 0.000000426 27 6 -0.000000683 -0.000000430 -0.000000287 28 6 -0.000000805 -0.000000136 -0.000000202 29 6 0.000000341 0.000001209 0.000000465 30 6 0.000001363 0.000002504 0.000001082 31 6 0.000001230 0.000002383 0.000000982 32 1 0.000005136 -0.000005170 -0.000000849 33 1 0.000005336 0.000000872 0.000001227 34 1 -0.000001042 -0.000000950 -0.000000471 35 1 -0.000000023 0.000003791 0.000001288 36 1 -0.000000140 0.000003494 0.000001173 37 1 -0.000000185 0.000000773 0.000000240 38 1 -0.000001033 -0.000001861 -0.000000803 39 1 -0.000003663 -0.000004770 -0.000002297 40 1 -0.000002845 -0.000002070 -0.000001221 41 1 -0.000001580 -0.000001512 -0.000000795 42 1 0.000000264 0.000001333 0.000000516 43 1 0.000002194 0.000003628 0.000001634 44 1 0.000003162 0.000001861 0.000001193 45 1 0.000002395 -0.000000013 0.000000410 46 1 -0.000003794 0.000001500 -0.000000159 47 1 -0.000003760 0.000004061 0.000000711 48 1 -0.000003097 0.000002950 0.000000426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006265 RMS 0.000002235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000040 Search for a local minimum. Step number 86 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 86 DE= 4.23D-11 DEPred=-1.26D-11 R=-3.37D+00 Trust test=-3.37D+00 RLast= 8.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00209 0.00237 0.00292 0.00343 0.00612 Eigenvalues --- 0.00860 0.01141 0.01380 0.01691 0.01793 Eigenvalues --- 0.01840 0.01888 0.01926 0.02109 0.02123 Eigenvalues --- 0.02183 0.02193 0.02227 0.02237 0.02242 Eigenvalues --- 0.02249 0.02257 0.02269 0.02281 0.02288 Eigenvalues --- 0.02298 0.02312 0.02320 0.02326 0.02542 Eigenvalues --- 0.02655 0.02739 0.02952 0.03875 0.04611 Eigenvalues --- 0.04981 0.05146 0.05376 0.05457 0.05624 Eigenvalues --- 0.05705 0.05889 0.06121 0.06513 0.06897 Eigenvalues --- 0.07506 0.08154 0.08343 0.09629 0.12818 Eigenvalues --- 0.15434 0.15604 0.15855 0.15904 0.15984 Eigenvalues --- 0.15999 0.16001 0.16003 0.16004 0.16009 Eigenvalues --- 0.16050 0.16082 0.16235 0.16912 0.17392 Eigenvalues --- 0.19051 0.19337 0.20720 0.22053 0.22164 Eigenvalues --- 0.22851 0.22911 0.23175 0.23897 0.23939 Eigenvalues --- 0.24405 0.24610 0.24725 0.24986 0.25005 Eigenvalues --- 0.25341 0.25572 0.25803 0.26215 0.27103 Eigenvalues --- 0.29531 0.29897 0.30908 0.31692 0.32345 Eigenvalues --- 0.33444 0.34263 0.34747 0.34954 0.35035 Eigenvalues --- 0.35100 0.35190 0.35327 0.35841 0.35946 Eigenvalues --- 0.35955 0.35989 0.36024 0.36100 0.36164 Eigenvalues --- 0.36401 0.36484 0.36578 0.36851 0.38117 Eigenvalues --- 0.39350 0.40797 0.41560 0.42478 0.42928 Eigenvalues --- 0.43287 0.43959 0.46106 0.46233 0.46753 Eigenvalues --- 0.47188 0.47487 0.47606 0.48140 0.48360 Eigenvalues --- 0.48833 0.49362 0.50269 0.52143 0.52865 Eigenvalues --- 0.53314 0.53755 0.54804 0.55868 0.60229 Eigenvalues --- 0.63750 0.67281 1.28772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-2.84744738D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09488576D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003841 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 -0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65388 R6 1.83695 0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 -0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 -0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 -0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 -0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 -0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000241 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.483084D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901847 8.101461 6.704200 2 9 0 -1.704620 11.027373 3.033248 3 9 0 2.317909 9.179427 -0.077778 4 8 0 1.178723 8.316902 4.486447 5 7 0 1.080408 11.284854 4.982748 6 7 0 2.362996 11.070270 5.339863 7 7 0 2.165395 13.019796 4.214700 8 7 0 -0.479054 7.325833 6.511564 9 7 0 3.573597 4.012789 12.031501 10 6 0 2.969517 12.137793 4.858354 11 6 0 0.983847 12.443666 4.310757 12 6 0 0.046630 10.313048 5.239231 13 6 0 0.063797 9.133622 4.237089 14 6 0 -1.256569 8.316978 4.394171 15 6 0 -1.258400 7.086950 3.485869 16 6 0 -1.425895 7.893482 5.822670 17 6 0 -2.170090 7.374644 8.070925 18 6 0 -0.876435 7.028209 7.795200 19 6 0 2.818882 4.524001 11.315293 20 6 0 0.069648 6.386336 8.713030 21 6 0 -0.206015 6.278544 10.080081 22 6 0 0.689020 5.667107 10.935956 23 6 0 1.889064 5.153225 10.434090 24 6 0 2.177883 5.258827 9.071004 25 6 0 1.273050 5.869984 8.223228 26 6 0 0.190194 9.631057 2.809688 27 6 0 1.219907 9.176776 1.992220 28 6 0 1.314250 9.633872 0.690917 29 6 0 0.417199 10.536732 0.151822 30 6 0 -0.612060 11.000288 0.959350 31 6 0 -0.703513 10.541403 2.257952 32 1 0 4.029070 12.287920 4.982868 33 1 0 0.047275 12.817219 3.931558 34 1 0 1.001542 7.861358 5.326691 35 1 0 -2.084782 8.971403 4.123443 36 1 0 -2.727164 7.231271 8.980367 37 1 0 -1.121374 6.686697 10.484303 38 1 0 0.469717 5.590255 11.990836 39 1 0 3.104915 4.861046 8.684502 40 1 0 1.490057 5.946674 7.168369 41 1 0 1.939312 8.473068 2.378990 42 1 0 0.526701 10.868998 -0.869545 43 1 0 -1.338838 11.711829 0.596620 44 1 0 -0.907926 10.830801 5.206125 45 1 0 0.197127 9.919347 6.241629 46 1 0 -0.406023 6.452284 3.720470 47 1 0 -2.172340 6.512843 3.626479 48 1 0 -1.194045 7.384747 2.440862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844606 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649290 4.215698 4.782661 0.000000 5 N 5.381055 3.409286 5.618999 3.010767 0.000000 6 N 6.196275 4.676304 5.738305 3.116385 1.348558 7 N 7.487628 4.510277 5.761689 4.812960 2.185662 8 N 2.551202 5.225140 7.394474 2.798490 4.521399 9 N 9.328920 12.571099 13.225186 9.010475 10.429949 10 C 7.360166 5.139222 5.791538 4.236091 2.076466 11 C 6.299360 3.296327 5.629762 4.135097 1.343035 12 C 3.966204 2.905771 5.891892 2.415144 1.441834 13 C 3.993375 2.857066 4.868387 1.404375 2.493452 14 C 2.844226 3.065796 5.789564 2.437040 3.823110 15 C 3.753372 3.991354 5.465165 2.907492 5.033197 16 C 1.731700 4.204739 7.105280 2.957839 4.299817 17 C 1.712212 6.239975 9.476325 4.995086 5.949144 18 C 2.538591 6.273387 8.764437 4.102713 5.464261 19 C 8.172340 11.460724 12.317712 7.981815 9.425102 20 C 3.975781 7.546336 9.493911 4.777148 6.239561 21 C 4.689042 8.628734 10.861281 6.112377 7.259534 22 C 6.060376 9.844529 11.674417 6.989806 8.194690 23 C 6.749593 10.109037 11.264705 6.774060 8.244266 24 C 6.283788 9.208933 9.954442 5.600742 7.364189 25 C 4.971590 7.899435 8.997268 4.467643 6.313369 26 C 5.202653 2.364317 3.615052 2.348555 2.872231 27 C 6.352001 3.614043 2.343183 2.638606 3.661517 28 C 7.502222 4.067178 1.343407 4.019804 4.604371 29 C 7.738234 3.611850 2.346847 4.929151 4.933293 30 C 6.830053 2.344243 3.602206 4.779945 4.374146 31 C 5.527668 1.356269 4.054578 3.668433 3.340599 32 H 8.278106 6.185887 6.180690 4.913237 3.114602 33 H 6.214760 2.660761 5.870611 4.673428 2.126149 34 H 4.146279 4.754665 5.716504 0.972072 3.441633 35 H 2.843361 2.357978 6.089107 3.348225 4.013588 36 H 2.443088 7.129110 10.549790 6.052261 6.849095 37 H 4.411443 8.642909 11.384197 6.627390 7.500534 38 H 6.754415 10.701793 12.725934 8.015806 9.050674 39 H 7.106552 9.648414 9.800273 5.768607 7.685501 40 H 4.913998 7.288257 7.977636 3.592717 5.782812 41 H 6.502489 4.497863 2.584180 2.245943 3.927264 42 H 8.762181 4.498407 2.586498 5.968666 5.893119 43 H 7.265004 2.557231 4.498852 5.744074 5.027243 44 H 3.697194 2.322662 6.407236 3.345404 2.051715 45 H 3.622475 3.890768 6.706721 2.571386 2.056593 46 H 4.225112 4.805212 5.411451 2.564164 5.211195 47 H 3.539527 4.577298 6.402697 3.901768 5.932277 48 H 4.648260 3.725632 4.679556 3.268540 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844682 6.685052 0.000000 9 N 9.800592 12.008813 7.607230 0.000000 10 C 1.318834 1.356036 6.146601 10.855166 0.000000 11 C 2.201665 1.318032 5.759848 11.721620 2.082381 12 C 2.439070 3.586825 3.289169 9.913006 3.466703 13 C 3.202036 4.418096 2.955677 9.964662 4.225426 14 C 4.645019 5.818810 2.463788 10.009263 5.716109 15 C 5.693737 6.888558 3.133572 10.287200 6.728300 16 C 4.967976 6.462355 1.301272 8.865906 6.185768 17 C 6.454860 8.095347 2.300780 7.744557 7.708681 18 C 5.732438 7.613923 1.376304 6.844107 7.037347 19 C 8.875090 11.091618 6.465482 1.159261 9.984216 20 C 6.211034 8.284318 2.455643 5.378069 7.506466 21 C 7.213191 9.245040 3.729032 4.819456 8.466477 22 C 7.956923 10.070601 4.867341 3.501110 9.165570 23 C 7.822223 10.031955 5.070938 2.586497 9.002244 24 C 6.908585 9.155134 4.228778 3.502167 8.105138 25 C 6.045225 8.245264 2.849414 4.821269 7.313398 26 C 3.632380 4.166417 4.412010 11.316102 4.266778 27 C 4.012317 4.538962 5.170776 11.532292 4.476995 28 C 4.977530 4.960441 6.513288 12.857296 5.135860 29 C 5.566557 5.072354 7.180492 13.915870 5.588306 30 C 5.295729 4.731804 6.659309 13.745450 5.415149 31 C 4.379652 4.266372 5.336992 12.507546 4.775113 32 H 2.094259 2.144530 6.876220 10.879728 1.077355 33 H 3.224549 2.146541 6.090055 12.472450 3.140075 34 H 3.485806 5.403754 1.970502 8.147480 4.730767 35 H 5.066325 5.870419 3.315024 10.915241 6.009331 36 H 7.341724 8.952974 3.340348 7.705040 8.574213 37 H 7.604066 9.498364 4.074767 5.620174 8.837485 38 H 8.823293 10.887685 5.825360 3.481972 9.999577 39 H 7.091651 9.350243 4.862270 3.484480 8.222456 40 H 5.509690 7.694758 2.492162 5.633037 6.771626 41 H 3.961279 4.908531 4.923699 10.758064 4.542992 42 H 6.478367 5.758541 8.249020 14.924080 6.354999 43 H 6.050911 5.203934 7.413686 14.634334 6.075010 44 H 3.282402 3.901272 3.764691 10.637438 4.106548 45 H 2.613196 4.194676 2.693771 8.933677 3.810656 46 H 5.622783 7.070266 2.925513 9.532143 6.709252 47 H 6.653953 7.842345 3.442656 10.483818 7.719862 48 H 5.885561 6.796037 4.133437 11.228573 6.765424 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436323 1.547783 0.000000 14 C 4.696379 2.529180 1.560432 0.000000 15 C 5.865366 3.896806 2.549785 1.529047 0.000000 16 C 5.366275 2.891891 2.504236 1.499542 2.477738 17 C 7.055577 4.643981 4.773108 3.903976 4.683662 18 C 6.702922 4.263237 4.239924 3.656832 4.326624 19 C 10.730889 8.838381 8.884823 8.882449 9.191998 20 C 7.543674 5.242793 5.251825 4.913123 5.438547 21 C 8.526992 6.306733 6.508827 6.130942 6.726416 22 C 9.481663 7.379031 7.568517 7.321344 7.830210 23 C 9.563742 7.550158 7.588016 7.508991 7.869154 24 C 8.701010 6.691029 6.546001 6.559002 6.807629 25 C 7.655348 5.490825 5.291779 5.200810 5.507433 26 C 3.285401 2.527529 1.516868 2.516051 3.004684 27 C 4.012968 3.634663 2.525448 3.555497 3.569365 28 C 4.594274 4.770252 3.793312 4.696533 4.573522 29 C 4.610231 5.105790 4.333937 5.072113 5.081781 30 C 3.982736 4.384468 3.832074 4.406080 4.702688 31 C 3.267996 3.082675 2.547075 3.133268 3.707954 32 H 3.122399 4.452602 5.121442 6.637238 7.566270 33 H 1.077265 2.825045 3.696283 4.708098 5.894015 34 H 4.693610 2.632544 1.919701 2.485206 3.015904 35 H 4.637691 2.754617 2.157689 1.089726 2.154199 36 H 7.921232 5.584567 5.822980 4.937064 5.689253 37 H 8.699846 6.482703 6.813205 6.306013 7.011210 38 H 10.306172 8.250329 8.534683 8.253750 8.806869 39 H 9.006925 7.137739 6.876248 7.026588 7.142755 40 H 7.115694 4.987010 4.558866 4.567107 4.734454 41 H 4.517774 3.892140 2.721474 3.781399 3.656757 42 H 5.433607 6.152780 5.413272 6.115519 6.038221 43 H 4.441313 5.042812 4.676275 5.094426 5.453781 44 H 2.642314 1.086435 2.182589 2.664606 4.135037 45 H 3.274047 1.087406 2.157157 2.844982 4.211324 46 H 6.178740 4.173372 2.770775 2.157402 1.088295 47 H 6.753103 4.686828 3.498804 2.163998 1.088418 48 H 5.816561 4.236165 2.804846 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598631 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713988 3.015913 2.496426 3.708662 1.398727 22 C 5.964504 4.393016 3.763987 2.446815 2.417087 23 C 6.305804 5.195765 4.257616 1.427237 2.791573 24 C 5.520897 4.937783 3.753299 2.446975 2.417453 25 C 4.140233 3.760639 2.478907 3.709735 1.398107 26 C 3.835227 6.192169 5.724320 10.263398 6.737373 27 C 4.829022 7.189605 6.533419 10.541571 7.367424 28 C 6.072252 8.468132 7.877780 11.884952 8.743560 29 C 6.522444 8.910952 8.509080 12.905197 9.520550 30 C 5.828074 8.133096 7.910509 12.686970 9.048361 31 C 4.498948 6.780108 6.559996 11.430303 7.715594 32 H 7.054998 8.491523 7.722548 10.091710 8.026197 33 H 5.476287 7.188372 7.020940 11.444598 8.013691 34 H 2.477797 4.222199 3.211615 7.092534 3.809385 35 H 2.117408 4.259054 4.326419 9.774867 5.691086 36 H 3.478919 1.076091 2.207046 6.598471 2.933861 37 H 4.824924 2.719829 2.721746 4.570931 2.155494 38 H 6.851604 5.051566 4.634997 2.666802 3.396735 39 H 6.157434 5.875400 4.619373 2.667673 3.397083 40 H 3.755495 4.031175 2.676363 4.581130 2.144025 41 H 4.849688 7.105762 6.273068 9.809500 6.926050 42 H 7.579714 9.970717 9.581140 13.927791 10.589094 43 H 6.472939 8.681439 8.600561 13.558814 9.809221 44 H 3.045695 4.663170 4.600435 9.538698 5.745198 45 H 2.629422 3.927538 3.453230 7.856553 4.313495 46 H 2.745257 4.784260 4.142029 8.473466 5.015603 47 H 2.699369 4.527229 4.395816 9.380067 5.560172 48 H 3.427709 5.714051 5.375586 10.151009 6.475634 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397344 0.000000 25 C 2.408830 2.782291 2.404397 1.382375 0.000000 26 C 8.015918 9.055272 9.003812 7.891221 6.680169 27 C 8.708989 9.622371 9.375601 8.147221 7.054300 28 C 10.085923 11.003952 10.739461 9.492773 8.420467 29 C 10.820854 11.835737 11.699297 10.512283 9.362617 30 C 10.278496 11.387198 11.411155 10.322164 9.090521 31 C 8.922173 10.050157 10.129321 9.089869 7.830291 32 H 8.945956 9.509488 9.230348 8.339538 7.699706 33 H 8.979018 10.029832 10.218215 9.385237 8.257422 34 H 5.153466 6.031273 5.848692 4.709228 3.525509 35 H 6.801676 8.063664 8.378198 7.512117 6.140202 36 H 2.910885 4.235711 5.266986 5.287555 4.292794 37 H 1.080678 2.126282 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398984 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384331 2.136880 1.079676 41 H 8.290065 9.091662 8.712549 7.427739 6.432345 42 H 11.895522 12.901778 12.739633 11.533210 10.403158 43 H 10.988171 12.147128 12.256037 11.217118 9.955614 44 H 6.706054 7.876860 8.209119 7.450261 6.202360 45 H 5.305816 6.352968 6.569269 5.800793 4.634834 46 H 6.365127 7.340222 7.213021 6.060456 4.840784 47 H 6.750578 7.895005 8.042830 7.080949 5.780491 48 H 7.781874 8.869207 8.853075 7.736163 6.466592 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385750 1.380329 32 H 5.149621 5.149232 5.730188 6.281025 6.275888 33 H 3.380923 4.288231 4.716002 4.429883 3.545416 34 H 3.182047 3.591198 4.972926 5.854772 5.615181 35 H 2.708618 3.937672 4.875912 4.948124 4.036925 36 H 7.235138 8.258242 9.529979 9.937620 9.111304 37 H 8.324012 9.154101 10.513255 11.133290 10.468582 38 H 10.034923 10.648860 12.031303 12.830925 12.334195 39 H 8.109380 8.183240 9.480704 10.594520 10.544390 40 H 5.853411 6.107295 7.455449 8.452904 8.277066 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400768 3.862819 3.371302 2.159251 1.079847 44 H 2.896232 4.194360 5.172795 5.233394 4.260441 45 H 3.444035 4.433393 5.669204 6.124977 5.452127 46 H 3.359999 3.612942 4.718054 5.485950 5.324525 47 H 3.996494 4.612448 5.524007 5.913597 5.448414 48 H 2.664218 3.039706 3.796369 4.215545 3.950408 31 32 33 34 35 31 C 0.000000 32 H 5.733483 0.000000 33 H 2.923008 4.152120 0.000000 34 H 4.416674 5.373880 5.236180 0.000000 35 H 2.802295 7.008358 4.401453 3.493623 0.000000 36 H 7.761636 9.337901 8.024388 5.258289 5.199079 37 H 9.094296 9.389705 9.049172 5.699786 6.827048 38 H 10.982684 10.326632 10.833255 7.060564 8.936079 39 H 9.384621 8.349528 9.759115 4.970005 8.039357 40 H 7.073576 7.171778 7.730650 2.701192 5.585699 41 H 3.358152 5.069552 4.986172 3.153180 4.414158 42 H 3.376682 6.966395 5.203460 6.903964 5.945640 43 H 2.129215 6.955967 3.776904 6.532769 4.528227 44 H 2.969387 5.152375 2.546132 3.532448 2.452458 45 H 4.131318 4.677435 3.708982 2.391550 3.254600 46 H 4.352970 7.437630 6.384546 2.558647 3.053945 47 H 4.501068 8.581887 6.690659 3.844833 2.509812 48 H 3.199774 7.601567 5.768431 3.657290 2.478300 36 37 38 39 40 36 H 0.000000 37 H 2.266484 0.000000 38 H 4.687847 2.450182 0.000000 39 H 6.302274 4.943056 4.290438 0.000000 40 H 4.766390 4.285163 4.942096 2.466782 0.000000 41 H 8.179012 8.846187 10.141889 7.359675 5.433475 42 H 10.992791 12.211374 13.901718 11.576808 9.474460 43 H 9.606771 11.093490 13.060348 11.493215 9.188446 44 H 5.523689 6.714039 8.682944 7.989992 5.784065 45 H 4.824720 5.494430 7.201994 6.325288 4.279327 46 H 5.801813 6.805595 8.361158 6.284929 3.967212 47 H 5.430293 6.940065 8.820096 7.494094 5.126273 48 H 6.718566 8.074002 9.858514 7.989566 5.623324 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653854 6.242866 4.712688 0.000000 45 H 4.477378 7.181870 6.118685 1.767529 0.000000 46 H 3.373979 6.437823 6.188003 4.650858 4.329037 47 H 4.722753 6.817268 6.074884 4.768520 4.904860 48 H 3.317559 5.104877 4.705936 4.427621 4.775499 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390041 0.0703935 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4043941922 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3645490457 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000017 -0.000014 0.000018 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3260. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2240 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3260. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2909 2695. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000021 0.000004335 0.000001421 2 9 0.000002395 0.000003532 0.000001630 3 9 -0.000001741 -0.000001432 -0.000000821 4 8 -0.000000800 -0.000000971 -0.000000398 5 7 0.000003719 -0.000000746 0.000000258 6 7 0.000003751 -0.000003004 -0.000000291 7 7 0.000005617 -0.000002348 0.000000161 8 7 -0.000001219 0.000000869 0.000000202 9 7 -0.000003216 -0.000006343 -0.000002694 10 6 0.000004840 -0.000003677 -0.000000266 11 6 0.000005042 -0.000000513 0.000000665 12 6 0.000002396 0.000000360 0.000000587 13 6 0.000000369 0.000000798 0.000000262 14 6 -0.000000810 0.000002521 0.000000741 15 6 -0.000003000 0.000002773 0.000000423 16 6 -0.000000839 0.000002459 0.000000606 17 6 -0.000000230 0.000002915 0.000000912 18 6 -0.000001014 0.000001051 0.000000301 19 6 -0.000002914 -0.000005014 -0.000002274 20 6 -0.000001504 -0.000000406 -0.000000429 21 6 -0.000000918 -0.000000403 -0.000000383 22 6 -0.000001362 -0.000001889 -0.000000919 23 6 -0.000002448 -0.000003465 -0.000001607 24 6 -0.000002961 -0.000003567 -0.000001745 25 6 -0.000002464 -0.000002064 -0.000001076 26 6 0.000000280 0.000000904 0.000000290 27 6 -0.000000784 -0.000000369 -0.000000246 28 6 -0.000000775 -0.000000184 -0.000000152 29 6 0.000000299 0.000001242 0.000000456 30 6 0.000001348 0.000002486 0.000001118 31 6 0.000001374 0.000002246 0.000001027 32 1 0.000005176 -0.000005157 -0.000000832 33 1 0.000005483 0.000000759 0.000001263 34 1 -0.000001005 -0.000000893 -0.000000536 35 1 -0.000000018 0.000003812 0.000001297 36 1 -0.000000116 0.000003473 0.000001176 37 1 -0.000000184 0.000000845 0.000000247 38 1 -0.000001002 -0.000001845 -0.000000822 39 1 -0.000003678 -0.000004803 -0.000002280 40 1 -0.000002866 -0.000002108 -0.000001221 41 1 -0.000001578 -0.000001496 -0.000000799 42 1 0.000000272 0.000001338 0.000000503 43 1 0.000002180 0.000003640 0.000001625 44 1 0.000003200 0.000001834 0.000001192 45 1 0.000002392 -0.000000002 0.000000429 46 1 -0.000003833 0.000001505 -0.000000175 47 1 -0.000003782 0.000004049 0.000000707 48 1 -0.000003093 0.000002951 0.000000468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006343 RMS 0.000002236 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 0.000000044 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 87 DE= 1.50D-11 DEPred=-1.48D-11 R=-1.01D+00 Trust test=-1.01D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00211 0.00260 0.00290 0.00347 0.00613 Eigenvalues --- 0.00858 0.01142 0.01382 0.01691 0.01793 Eigenvalues --- 0.01840 0.01887 0.01927 0.02110 0.02123 Eigenvalues --- 0.02183 0.02193 0.02227 0.02235 0.02242 Eigenvalues --- 0.02249 0.02257 0.02269 0.02281 0.02287 Eigenvalues --- 0.02299 0.02311 0.02321 0.02327 0.02537 Eigenvalues --- 0.02647 0.02741 0.02958 0.03874 0.04604 Eigenvalues --- 0.04986 0.05118 0.05376 0.05450 0.05623 Eigenvalues --- 0.05704 0.05898 0.06111 0.06511 0.06860 Eigenvalues --- 0.07505 0.08068 0.08307 0.09627 0.12812 Eigenvalues --- 0.15426 0.15567 0.15851 0.15904 0.15984 Eigenvalues --- 0.15999 0.16001 0.16003 0.16004 0.16009 Eigenvalues --- 0.16048 0.16077 0.16235 0.16895 0.17392 Eigenvalues --- 0.19054 0.19339 0.20764 0.22053 0.22175 Eigenvalues --- 0.22836 0.22922 0.23175 0.23904 0.23941 Eigenvalues --- 0.24451 0.24611 0.24740 0.24986 0.25004 Eigenvalues --- 0.25338 0.25578 0.25803 0.26175 0.27099 Eigenvalues --- 0.29510 0.29870 0.30884 0.31662 0.32322 Eigenvalues --- 0.33444 0.34305 0.34734 0.34953 0.35037 Eigenvalues --- 0.35100 0.35188 0.35322 0.35841 0.35946 Eigenvalues --- 0.35955 0.35990 0.36024 0.36096 0.36165 Eigenvalues --- 0.36399 0.36485 0.36600 0.36852 0.38102 Eigenvalues --- 0.39358 0.40791 0.41542 0.42476 0.42923 Eigenvalues --- 0.43254 0.43909 0.46111 0.46266 0.46738 Eigenvalues --- 0.47182 0.47484 0.47603 0.48138 0.48341 Eigenvalues --- 0.48833 0.49354 0.50237 0.52195 0.52877 Eigenvalues --- 0.53318 0.53761 0.54781 0.55865 0.60241 Eigenvalues --- 0.63674 0.67294 1.28741 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-4.03845934D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11456623D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004268 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 -0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 -0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 -0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 -0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 -0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 -0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 -0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 -0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 -0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 -0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 -0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 -0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 -0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 -0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 -0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 -0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 -0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 -0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 -0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85595 -0.00000 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-0.01043 -0.00000 0.00000 0.00000 0.00000 -0.01043 D103 -0.00195 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D104 3.13706 -0.00000 0.00000 -0.00000 -0.00000 3.13706 D105 0.02911 -0.00000 0.00000 -0.00000 -0.00000 0.02911 D106 -3.13400 -0.00000 0.00000 -0.00000 -0.00000 -3.13400 D107 -3.11849 -0.00000 0.00000 0.00000 0.00000 -3.11849 D108 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D109 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D110 -0.00111 -0.00000 0.00000 0.00000 0.00000 -0.00111 D111 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D112 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D113 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13831 D114 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 D115 0.00455 -0.00000 0.00000 0.00000 0.00000 0.00455 D116 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D117 -0.00481 0.00000 0.00000 0.00000 0.00000 -0.00481 D118 3.13356 0.00000 0.00000 -0.00000 -0.00000 3.13355 D119 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12212 -0.00000 0.00000 -0.00000 -0.00000 3.12212 D122 0.00185 -0.00000 0.00000 -0.00000 -0.00000 0.00185 D123 -0.01631 0.00000 0.00000 -0.00000 -0.00000 -0.01631 D124 -3.13658 -0.00000 0.00000 -0.00000 -0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000269 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.113786D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901833 8.101484 6.704204 2 9 0 -1.704630 11.027355 3.033238 3 9 0 2.317933 9.179449 -0.077767 4 8 0 1.178731 8.316913 4.486453 5 7 0 1.080388 11.284865 4.982751 6 7 0 2.362976 11.070295 5.339873 7 7 0 2.165360 13.019819 4.214707 8 7 0 -0.479052 7.325822 6.511559 9 7 0 3.573582 4.012748 12.031489 10 6 0 2.969488 12.137824 4.858367 11 6 0 0.983817 12.443676 4.310759 12 6 0 0.046618 10.313050 5.239231 13 6 0 0.063800 9.133623 4.237089 14 6 0 -1.256561 8.316968 4.394167 15 6 0 -1.258377 7.086937 3.485869 16 6 0 -1.425890 7.893478 5.822666 17 6 0 -2.170075 7.374669 8.070932 18 6 0 -0.876428 7.028215 7.795200 19 6 0 2.818871 4.523970 11.315284 20 6 0 0.069652 6.386335 8.713029 21 6 0 -0.205979 6.278608 10.080091 22 6 0 0.689052 5.667161 10.935964 23 6 0 1.889057 5.153204 10.434083 24 6 0 2.177845 5.258743 9.070985 25 6 0 1.273017 5.869911 8.223212 26 6 0 0.190199 9.631058 2.809689 27 6 0 1.219921 9.176786 1.992226 28 6 0 1.314266 9.633883 0.690923 29 6 0 0.417208 10.536734 0.151823 30 6 0 -0.612059 11.000280 0.959346 31 6 0 -0.703514 10.541395 2.257948 32 1 0 4.029038 12.287963 4.982886 33 1 0 0.047244 12.817217 3.931553 34 1 0 1.001549 7.861365 5.326695 35 1 0 -2.084778 8.971387 4.123432 36 1 0 -2.727146 7.231307 8.980378 37 1 0 -1.121306 6.686821 10.484322 38 1 0 0.469775 5.590360 11.990853 39 1 0 3.104847 4.860903 8.684473 40 1 0 1.489996 5.946552 7.168344 41 1 0 1.939331 8.473087 2.379000 42 1 0 0.526712 10.869001 -0.869543 43 1 0 -1.338843 11.711813 0.596612 44 1 0 -0.907943 10.830793 5.206120 45 1 0 0.197114 9.919351 6.241630 46 1 0 -0.405998 6.452277 3.720479 47 1 0 -2.172314 6.512826 3.626474 48 1 0 -1.194015 7.384731 2.440862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844586 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649283 4.215698 4.782662 0.000000 5 N 5.381022 3.409287 5.618998 3.010768 0.000000 6 N 6.196245 4.676305 5.738305 3.116388 1.348558 7 N 7.487593 4.510277 5.761688 4.812962 2.185662 8 N 2.551202 5.225142 7.394475 2.798492 4.521408 9 N 9.328918 12.571108 13.225185 9.010478 10.429977 10 C 7.360134 5.139223 5.791539 4.236094 2.076466 11 C 6.299325 3.296327 5.629760 4.135098 1.343035 12 C 3.966174 2.905771 5.891891 2.415143 1.441834 13 C 3.993363 2.857066 4.868387 1.404375 2.493453 14 C 2.844227 3.065794 5.789566 2.437040 3.823110 15 C 3.753390 3.991354 5.465172 2.907491 5.033197 16 C 1.731700 4.204734 7.105282 2.957839 4.299813 17 C 1.712212 6.239961 9.476325 4.995079 5.949118 18 C 2.538590 6.273382 8.764437 4.102709 5.464254 19 C 8.172338 11.460732 12.317712 7.981817 9.425127 20 C 3.975781 7.546335 9.493910 4.777146 6.239564 21 C 4.689042 8.628713 10.861265 6.112355 7.259492 22 C 6.060376 9.844514 11.674402 6.989789 8.194662 23 C 6.749591 10.109043 11.264704 6.774062 8.244285 24 C 6.283785 9.208957 9.954457 5.600765 7.364253 25 C 4.971587 7.899458 8.997285 4.467669 6.313432 26 C 5.202644 2.364317 3.615052 2.348556 2.872231 27 C 6.351997 3.614043 2.343183 2.638608 3.661517 28 C 7.502219 4.067178 1.343407 4.019805 4.604371 29 C 7.738228 3.611850 2.346847 4.929152 4.933292 30 C 6.830043 2.344242 3.602206 4.779945 4.374146 31 C 5.527655 1.356269 4.054578 3.668434 3.340600 32 H 8.278074 6.185888 6.180692 4.913241 3.114602 33 H 6.214724 2.660759 5.870607 4.673427 2.126148 34 H 4.146273 4.754666 5.716504 0.972072 3.441638 35 H 2.843360 2.357974 6.089106 3.348225 4.013587 36 H 2.443090 7.129094 10.549789 6.052253 6.849063 37 H 4.411443 8.642867 11.384168 6.627352 7.500450 38 H 6.754416 10.701767 12.725911 8.015779 9.050621 39 H 7.106549 9.648454 9.800302 5.768647 7.685602 40 H 4.913992 7.288299 7.977670 3.592775 5.782922 41 H 6.502488 4.497863 2.584180 2.245944 3.927264 42 H 8.762176 4.498407 2.586498 5.968667 5.893119 43 H 7.264991 2.557231 4.498852 5.744075 5.027243 44 H 3.697159 2.322663 6.407236 3.345403 2.051715 45 H 3.622442 3.890769 6.706720 2.571386 2.056593 46 H 4.225126 4.805214 5.411463 2.564166 5.211197 47 H 3.539556 4.577295 6.402702 3.901769 5.932278 48 H 4.648276 3.725634 4.679560 3.268537 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844693 6.685061 0.000000 9 N 9.800626 12.008850 7.607228 0.000000 10 C 1.318834 1.356036 6.146612 10.855205 0.000000 11 C 2.201665 1.318032 5.759856 11.721651 2.082381 12 C 2.439070 3.586824 3.289176 9.913024 3.466702 13 C 3.202037 4.418096 2.955680 9.964668 4.225427 14 C 4.645020 5.818810 2.463786 10.009260 5.716110 15 C 5.693739 6.888560 3.133563 10.287181 6.728303 16 C 4.967973 6.462350 1.301273 8.865905 6.185765 17 C 6.454834 8.095318 2.300780 7.744555 7.708653 18 C 5.732432 7.613916 1.376303 6.844105 7.037341 19 C 8.875120 11.091651 6.465481 1.159261 9.984250 20 C 6.211039 8.284322 2.455642 5.378068 7.506471 21 C 7.213145 9.244993 3.729027 4.819456 8.466428 22 C 7.956891 10.070568 4.867338 3.501110 9.165536 23 C 7.822246 10.031979 5.070937 2.586498 9.002270 24 C 6.908662 9.155211 4.228780 3.502166 8.105222 25 C 6.045300 8.245336 2.849417 4.821268 7.313476 26 C 3.632381 4.166418 4.412012 11.316108 4.266779 27 C 4.012317 4.538962 5.170778 11.532295 4.476996 28 C 4.977530 4.960441 6.513290 12.857298 5.135861 29 C 5.566557 5.072354 7.180493 13.915874 5.588307 30 C 5.295730 4.731804 6.659310 13.745456 5.415150 31 C 4.379653 4.266372 5.336994 12.507553 4.775114 32 H 2.094259 2.144530 6.876231 10.879772 1.077355 33 H 3.224549 2.146541 6.090061 12.472478 3.140075 34 H 3.485813 5.403760 1.970504 8.147482 4.730774 35 H 5.066326 5.870417 3.315025 10.915242 6.009331 36 H 7.341692 8.952937 3.340348 7.705035 8.574177 37 H 7.603974 9.498268 4.074759 5.620175 8.837386 38 H 8.823233 10.887622 5.825355 3.481972 9.999510 39 H 7.091775 9.350366 4.862274 3.484479 8.222590 40 H 5.509822 7.694880 2.492168 5.633037 6.771761 41 H 3.961279 4.908531 4.923702 10.758065 4.542993 42 H 6.478367 5.758540 8.249021 14.924083 6.355000 43 H 6.050912 5.203934 7.413687 14.634341 6.075011 44 H 3.282402 3.901272 3.764697 10.637456 4.106548 45 H 2.613196 4.194675 2.693781 8.933699 3.810655 46 H 5.622787 7.070272 2.925499 9.532117 6.709258 47 H 6.653955 7.842346 3.442647 10.483797 7.719864 48 H 5.885561 6.796038 4.133427 11.228552 6.765426 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436323 1.547783 0.000000 14 C 4.696378 2.529180 1.560433 0.000000 15 C 5.865367 3.896806 2.549785 1.529047 0.000000 16 C 5.366270 2.891886 2.504234 1.499542 2.477739 17 C 7.055549 4.643958 4.773098 3.903977 4.683672 18 C 6.702915 4.263230 4.239920 3.656831 4.326623 19 C 10.730916 8.838397 8.884828 8.882446 9.191980 20 C 7.543677 5.242795 5.251825 4.913121 5.438539 21 C 8.526950 6.306699 6.508806 6.130935 6.726418 22 C 9.481634 7.379009 7.568502 7.321338 7.830208 23 C 9.563762 7.550171 7.588019 7.508988 7.869139 24 C 8.701076 6.691076 6.546024 6.559003 6.807602 25 C 7.655411 5.490873 5.291805 5.200812 5.507406 26 C 3.285401 2.527529 1.516868 2.516052 3.004687 27 C 4.012967 3.634663 2.525448 3.555499 3.569370 28 C 4.594273 4.770252 3.793312 4.696534 4.573527 29 C 4.610230 5.105789 4.333937 5.072114 5.081786 30 C 3.982735 4.384467 3.832074 4.406080 4.702691 31 C 3.267995 3.082675 2.547075 3.133268 3.707956 32 H 3.122399 4.452602 5.121444 6.637240 7.566273 33 H 1.077265 2.825044 3.696281 4.708095 5.894013 34 H 4.693615 2.632547 1.919702 2.485205 3.015899 35 H 4.637689 2.754617 2.157690 1.089726 2.154199 36 H 7.921198 5.584540 5.822969 4.937065 5.689266 37 H 8.699759 6.482636 6.813166 6.306002 7.011221 38 H 10.306116 8.250289 8.534658 8.253743 8.806872 39 H 9.007030 7.137812 6.876287 7.026592 7.142719 40 H 7.115802 4.987096 4.558916 4.567112 4.734412 41 H 4.517773 3.892139 2.721474 3.781402 3.656762 42 H 5.433606 6.152779 5.413272 6.115519 6.038225 43 H 4.441313 5.042811 4.676275 5.094425 5.453784 44 H 2.642314 1.086435 2.182589 2.664604 4.135036 45 H 3.274047 1.087406 2.157157 2.844982 4.211323 46 H 6.178744 4.173372 2.770778 2.157402 1.088295 47 H 6.753103 4.686827 3.498805 2.163998 1.088418 48 H 5.816562 4.236165 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598628 5.684846 0.000000 20 C 3.586408 2.530903 1.466113 4.218808 0.000000 21 C 4.713985 3.015916 2.496426 3.708662 1.398726 22 C 5.964501 4.393017 3.763986 2.446815 2.417086 23 C 6.305802 5.195763 4.257614 1.427237 2.791572 24 C 5.520898 4.937779 3.753298 2.446974 2.417452 25 C 4.140235 3.760635 2.478906 3.709735 1.398107 26 C 3.835226 6.192161 5.724317 10.263402 6.737372 27 C 4.829023 7.189601 6.533417 10.541573 7.367424 28 C 6.072253 8.468129 7.877779 11.884953 8.743559 29 C 6.522443 8.910946 8.509078 12.905200 9.520549 30 C 5.828072 8.133088 7.910505 12.686975 9.048360 31 C 4.498945 6.780098 6.559992 11.430308 7.715593 32 H 7.054996 8.491495 7.722542 10.091747 8.026202 33 H 5.476280 7.188344 7.020932 11.444622 8.013692 34 H 2.477797 4.222192 3.211612 7.092536 3.809383 35 H 2.117408 4.259054 4.326420 9.774867 5.691086 36 H 3.478919 1.076091 2.207045 6.598467 2.933859 37 H 4.824917 2.719835 2.721744 4.570932 2.155494 38 H 6.851600 5.051569 4.634997 2.666802 3.396734 39 H 6.157437 5.875395 4.619372 2.667672 3.397083 40 H 3.755498 4.031167 2.676361 4.581131 2.144024 41 H 4.849690 7.105760 6.273068 9.809500 6.926049 42 H 7.579713 9.970712 9.581138 13.927794 10.589093 43 H 6.472936 8.681429 8.600557 13.558820 9.809220 44 H 3.045688 4.663144 4.600427 9.538713 5.745199 45 H 2.629417 3.927510 3.453222 7.856572 4.313498 46 H 2.745256 4.784267 4.142023 8.473442 5.015590 47 H 2.699372 4.527249 4.395819 9.380047 5.560167 48 H 3.427709 5.714060 5.375584 10.150989 6.475626 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398588 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015898 9.055257 9.003815 7.891243 6.680191 27 C 8.708972 9.622356 9.375602 8.147240 7.054320 28 C 10.085906 11.003937 10.739462 9.492791 8.420485 29 C 10.820836 11.835722 11.699299 10.512302 9.362636 30 C 10.278476 11.387183 11.411158 10.322185 9.090542 31 C 8.922153 10.050142 10.129324 9.089891 7.830314 32 H 8.945905 9.509451 9.230376 8.339629 7.699790 33 H 8.978979 10.029805 10.218233 9.385295 8.257477 34 H 5.153446 6.031258 5.848693 4.709248 3.525534 35 H 6.801671 8.063661 8.378198 7.512121 6.140206 36 H 2.910891 4.235714 5.266982 5.287547 4.292785 37 H 1.080678 2.126284 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861934 3.384332 2.136881 1.079676 41 H 8.290048 9.091647 8.712549 7.427757 6.432364 42 H 11.895505 12.901763 12.739634 11.533228 10.403176 43 H 10.988151 12.147113 12.256040 11.217139 9.955634 44 H 6.706023 7.876839 8.209131 7.450303 6.202402 45 H 5.305778 6.352944 6.569284 5.800847 4.634890 46 H 6.365126 7.340215 7.212999 6.060420 4.840748 47 H 6.750593 7.895012 8.042814 7.080912 5.780454 48 H 7.781873 8.869202 8.853058 7.736136 6.466568 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380329 32 H 5.149623 5.149234 5.730190 6.281026 6.275890 33 H 3.380921 4.288228 4.715998 4.429880 3.545413 34 H 3.182047 3.591198 4.972927 5.854772 5.615181 35 H 2.708617 3.937672 4.875912 4.948122 4.036923 36 H 7.235130 8.258237 9.529976 9.937614 9.111295 37 H 8.323975 9.154068 10.513223 11.133256 10.468545 38 H 10.034898 10.648836 12.031279 12.830900 12.334170 39 H 8.109417 8.183274 9.480737 10.594554 10.544427 40 H 5.853455 6.107336 7.455486 8.452941 8.277105 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396152 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896232 4.194360 5.172795 5.233394 4.260441 45 H 3.444035 4.433392 5.669203 6.124977 5.452127 46 H 3.360005 3.612952 4.718065 5.485960 5.324532 47 H 3.996496 4.612452 5.524011 5.913599 5.448414 48 H 2.664220 3.039708 3.796373 4.215549 3.950412 31 32 33 34 35 31 C 0.000000 32 H 5.733484 0.000000 33 H 2.923005 4.152120 0.000000 34 H 4.416674 5.373888 5.236182 0.000000 35 H 2.802292 7.008358 4.401448 3.493623 0.000000 36 H 7.761625 9.337865 8.024354 5.258282 5.199080 37 H 9.094257 9.389602 9.049091 5.699752 6.827037 38 H 10.982659 10.326560 10.833205 7.060541 8.936073 39 H 9.384659 8.349676 9.759207 4.970041 8.039364 40 H 7.073617 7.171921 7.730744 2.701251 5.585707 41 H 3.358151 5.069554 4.986169 3.153181 4.414159 42 H 3.376682 6.966396 5.203457 6.903964 5.945638 43 H 2.129215 6.955968 3.776901 6.532769 4.528224 44 H 2.969387 5.152374 2.546131 3.532450 2.452457 45 H 4.131318 4.677435 3.708982 2.391554 3.254601 46 H 4.352975 7.437637 6.384547 2.558642 3.053945 47 H 4.501067 8.581890 6.690655 3.844830 2.509811 48 H 3.199777 7.601569 5.768430 3.657283 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266502 0.000000 38 H 4.687854 2.450184 0.000000 39 H 6.302263 4.943056 4.290438 0.000000 40 H 4.766377 4.285162 4.942096 2.466784 0.000000 41 H 8.179010 8.846157 10.141865 7.359707 5.433516 42 H 10.992786 12.211341 13.901693 11.576841 9.474495 43 H 9.606760 11.093452 13.060322 11.493252 9.188483 44 H 5.523660 6.713974 8.682906 7.990057 5.784138 45 H 4.824688 5.494353 7.201950 6.325369 4.279425 46 H 5.801823 6.805604 8.361158 6.284882 3.967156 47 H 5.430317 6.940099 8.820114 7.494040 5.126210 48 H 6.718579 8.074009 9.858514 7.989531 5.623288 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653854 6.242866 4.712688 0.000000 45 H 4.477377 7.181869 6.118685 1.767529 0.000000 46 H 3.373990 6.437833 6.188009 4.650858 4.329035 47 H 4.722758 6.817270 6.074883 4.768517 4.904859 48 H 3.317560 5.104882 4.705940 4.427621 4.775497 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390045 0.0703933 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4045539908 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3647088400 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000021 0.000015 -0.000020 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 80. Iteration 1 A*A^-1 deviation from orthogonality is 4.87D-15 for 1366 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 80. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1366 31. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000015 0.000004312 0.000001555 2 9 0.000002412 0.000003542 0.000001624 3 9 -0.000001716 -0.000001454 -0.000000836 4 8 -0.000000635 -0.000000991 -0.000000496 5 7 0.000003662 -0.000001102 0.000000360 6 7 0.000003457 -0.000002739 -0.000000287 7 7 0.000006113 -0.000002270 0.000000335 8 7 -0.000001249 0.000000964 -0.000000097 9 7 -0.000003330 -0.000006255 -0.000002779 10 6 0.000004853 -0.000003525 -0.000000523 11 6 0.000005048 -0.000000856 0.000000722 12 6 0.000002492 0.000000474 0.000000565 13 6 0.000000039 0.000000754 0.000000262 14 6 -0.000000774 0.000002586 0.000000686 15 6 -0.000003035 0.000002848 0.000000452 16 6 -0.000000543 0.000002311 0.000000825 17 6 -0.000000560 0.000002933 0.000000930 18 6 -0.000000978 0.000001225 0.000000163 19 6 -0.000002771 -0.000005095 -0.000002202 20 6 -0.000001447 -0.000000495 -0.000000399 21 6 -0.000001007 -0.000000406 -0.000000223 22 6 -0.000001463 -0.000001918 -0.000000922 23 6 -0.000002365 -0.000003517 -0.000001579 24 6 -0.000002883 -0.000003537 -0.000001709 25 6 -0.000002413 -0.000002043 -0.000001202 26 6 0.000000345 0.000000822 0.000000440 27 6 -0.000000699 -0.000000434 -0.000000255 28 6 -0.000000830 -0.000000131 -0.000000163 29 6 0.000000354 0.000001207 0.000000436 30 6 0.000001343 0.000002510 0.000001102 31 6 0.000001240 0.000002380 0.000001002 32 1 0.000005126 -0.000005166 -0.000000856 33 1 0.000005329 0.000000888 0.000001230 34 1 -0.000001035 -0.000000966 -0.000000475 35 1 -0.000000027 0.000003782 0.000001296 36 1 -0.000000137 0.000003492 0.000001165 37 1 -0.000000172 0.000000762 0.000000243 38 1 -0.000001034 -0.000001864 -0.000000796 39 1 -0.000003651 -0.000004769 -0.000002297 40 1 -0.000002839 -0.000002064 -0.000001224 41 1 -0.000001577 -0.000001514 -0.000000797 42 1 0.000000265 0.000001335 0.000000510 43 1 0.000002191 0.000003630 0.000001635 44 1 0.000003162 0.000001874 0.000001198 45 1 0.000002400 -0.000000019 0.000000406 46 1 -0.000003792 0.000001493 -0.000000159 47 1 -0.000003760 0.000004061 0.000000710 48 1 -0.000003094 0.000002943 0.000000423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006255 RMS 0.000002236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000051 Search for a local minimum. Step number 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 88 DE= -2.14D-11 DEPred=-2.11D-11 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00204 0.00236 0.00295 0.00344 0.00613 Eigenvalues --- 0.00860 0.01142 0.01384 0.01690 0.01792 Eigenvalues --- 0.01839 0.01889 0.01927 0.02109 0.02123 Eigenvalues --- 0.02183 0.02193 0.02227 0.02237 0.02242 Eigenvalues --- 0.02249 0.02257 0.02269 0.02281 0.02288 Eigenvalues --- 0.02298 0.02312 0.02321 0.02326 0.02542 Eigenvalues --- 0.02656 0.02741 0.02953 0.03877 0.04618 Eigenvalues --- 0.04979 0.05152 0.05376 0.05458 0.05624 Eigenvalues --- 0.05705 0.05887 0.06131 0.06511 0.06901 Eigenvalues --- 0.07510 0.08148 0.08359 0.09630 0.12817 Eigenvalues --- 0.15431 0.15593 0.15859 0.15904 0.15984 Eigenvalues --- 0.15999 0.16001 0.16003 0.16004 0.16009 Eigenvalues --- 0.16051 0.16083 0.16234 0.16917 0.17390 Eigenvalues --- 0.19047 0.19343 0.20702 0.22053 0.22158 Eigenvalues --- 0.22853 0.22910 0.23176 0.23895 0.23943 Eigenvalues --- 0.24399 0.24609 0.24728 0.24986 0.25006 Eigenvalues --- 0.25339 0.25576 0.25803 0.26232 0.27102 Eigenvalues --- 0.29534 0.29909 0.30910 0.31703 0.32344 Eigenvalues --- 0.33443 0.34259 0.34748 0.34954 0.35034 Eigenvalues --- 0.35100 0.35192 0.35327 0.35841 0.35945 Eigenvalues --- 0.35955 0.35989 0.36024 0.36101 0.36164 Eigenvalues --- 0.36403 0.36484 0.36578 0.36860 0.38117 Eigenvalues --- 0.39355 0.40793 0.41563 0.42480 0.42927 Eigenvalues --- 0.43296 0.43957 0.46106 0.46234 0.46757 Eigenvalues --- 0.47187 0.47476 0.47606 0.48153 0.48361 Eigenvalues --- 0.48833 0.49363 0.50298 0.52154 0.52864 Eigenvalues --- 0.53313 0.53753 0.54824 0.55869 0.60232 Eigenvalues --- 0.63761 0.67287 1.28785 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-4.76025997D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04184714D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004987 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 -0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65388 R6 1.83695 0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 -0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 -0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 -0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 -0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 -0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 -0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 -0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 -0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 -0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 -0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85596 0.00000 0.00000 -0.00000 -0.00000 1.85595 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12652 0.00000 0.00000 -0.00000 -0.00000 2.12652 A5 2.23828 0.00000 0.00000 0.00000 0.00000 2.23828 A6 1.78433 0.00000 0.00000 0.00000 0.00000 1.78433 A7 1.78512 -0.00000 0.00000 -0.00000 -0.00000 1.78512 A8 1.95843 -0.00000 0.00000 0.00000 0.00000 1.95843 A9 2.01205 -0.00000 0.00000 -0.00000 -0.00000 2.01205 A10 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A11 2.15007 -0.00000 0.00000 0.00000 0.00000 2.15007 A12 1.92748 0.00000 0.00000 0.00000 0.00000 1.92748 A13 2.13866 0.00000 0.00000 0.00000 0.00000 2.13866 A14 2.21698 -0.00000 0.00000 -0.00000 -0.00000 2.21698 A15 1.97194 -0.00000 0.00000 -0.00000 -0.00000 1.97194 A16 1.87898 0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.88470 0.00000 0.00000 0.00000 0.00000 1.88470 A18 1.93174 0.00000 0.00000 0.00000 0.00000 1.93174 A19 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A20 1.89888 -0.00000 0.00000 0.00000 0.00000 1.89888 A21 1.91452 -0.00000 0.00000 0.00000 0.00000 1.91452 A22 1.92787 -0.00000 0.00000 -0.00000 -0.00000 1.92787 A23 1.86674 -0.00000 0.00000 -0.00000 -0.00000 1.86674 A24 1.90099 0.00000 0.00000 0.00000 0.00000 1.90100 A25 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A26 1.91438 0.00000 0.00000 0.00000 0.00000 1.91438 A27 1.94144 -0.00000 0.00000 -0.00000 -0.00000 1.94144 A28 1.91691 0.00000 0.00000 0.00000 0.00000 1.91691 A29 1.87947 0.00000 0.00000 0.00000 0.00000 1.87947 A30 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A31 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A32 1.89700 -0.00000 0.00000 -0.00000 -0.00000 1.89700 A33 1.91786 -0.00000 0.00000 -0.00000 -0.00000 1.91786 A34 1.92685 -0.00000 0.00000 0.00000 0.00000 1.92685 A35 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A36 1.89886 0.00000 0.00000 0.00000 0.00000 1.89886 A37 1.89673 -0.00000 0.00000 0.00000 0.00000 1.89673 A38 1.89439 -0.00000 0.00000 -0.00000 -0.00000 1.89439 A39 1.98566 0.00000 0.00000 -0.00000 -0.00000 1.98566 A40 2.14989 0.00000 0.00000 -0.00000 -0.00000 2.14988 A41 2.14761 -0.00000 0.00000 0.00000 0.00000 2.14761 A42 1.92937 -0.00000 0.00000 0.00000 0.00000 1.92937 A43 2.10589 0.00000 0.00000 -0.00000 -0.00000 2.10588 A44 2.24779 0.00000 0.00000 0.00000 0.00000 2.24780 A45 1.98937 0.00000 0.00000 -0.00000 -0.00000 1.98937 A46 2.08545 -0.00000 0.00000 0.00000 0.00000 2.08545 A47 2.20833 0.00000 0.00000 0.00000 0.00000 2.20833 A48 2.11579 0.00000 0.00000 0.00000 0.00000 2.11579 A49 2.09186 -0.00000 0.00000 0.00000 0.00000 2.09186 A50 2.07553 0.00000 0.00000 -0.00000 -0.00000 2.07553 A51 2.10838 -0.00000 0.00000 0.00000 0.00000 2.10838 A52 2.09833 0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07639 -0.00000 0.00000 -0.00000 -0.00000 2.07639 A54 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A55 2.10031 -0.00000 0.00000 -0.00000 -0.00000 2.10031 A56 2.09266 0.00000 0.00000 0.00000 0.00000 2.09266 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09549 -0.00000 0.00000 0.00000 0.00000 2.09549 A59 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A60 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A61 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A62 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A63 2.10810 -0.00000 0.00000 0.00000 0.00000 2.10810 A64 2.08179 0.00000 0.00000 0.00000 0.00000 2.08179 A65 2.09327 0.00000 0.00000 -0.00000 -0.00000 2.09327 A66 2.10319 -0.00000 0.00000 -0.00000 -0.00000 2.10319 A67 2.13501 0.00000 0.00000 0.00000 0.00000 2.13501 A68 2.04497 0.00000 0.00000 0.00000 0.00000 2.04497 A69 2.08945 -0.00000 0.00000 -0.00000 -0.00000 2.08945 A70 2.09013 0.00000 0.00000 0.00000 0.00000 2.09013 A71 2.10361 0.00000 0.00000 -0.00000 -0.00000 2.10361 A72 2.06888 -0.00000 0.00000 -0.00000 -0.00000 2.06888 A73 2.07449 -0.00000 0.00000 0.00000 0.00000 2.07449 A74 2.13982 0.00000 0.00000 0.00000 0.00000 2.13982 A75 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 A76 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A77 2.12099 -0.00000 0.00000 -0.00000 -0.00000 2.12099 A78 2.07770 0.00000 0.00000 -0.00000 -0.00000 2.07770 A79 2.12204 -0.00000 0.00000 -0.00000 -0.00000 2.12204 A80 2.08344 -0.00000 0.00000 0.00000 0.00000 2.08344 A81 2.07417 0.00000 0.00000 -0.00000 -0.00000 2.07417 A82 2.05734 0.00000 0.00000 0.00000 0.00000 2.05734 A83 2.15148 -0.00000 0.00000 -0.00000 -0.00000 2.15148 A84 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 A85 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 D1 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D2 3.13329 -0.00000 0.00000 -0.00001 -0.00001 3.13328 D3 0.00539 0.00000 0.00000 0.00000 0.00000 0.00539 D4 -3.11981 0.00000 0.00000 -0.00001 -0.00001 -3.11981 D5 1.23305 0.00000 0.00000 -0.00001 -0.00001 1.23305 D6 -0.86260 -0.00000 0.00000 -0.00001 -0.00001 -0.86260 D7 -2.94505 0.00000 0.00000 -0.00001 -0.00001 -2.94506 D8 0.00640 -0.00000 0.00000 -0.00000 -0.00000 0.00640 D9 3.07635 -0.00000 0.00000 -0.00000 -0.00000 3.07635 D10 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00823 D11 -3.13780 0.00000 0.00000 0.00000 0.00000 -3.13780 D12 -3.07232 0.00000 0.00000 0.00000 0.00000 -3.07232 D13 0.08129 0.00000 0.00000 0.00000 0.00000 0.08130 D14 -1.35647 0.00000 0.00000 0.00000 0.00000 -1.35647 D15 2.78833 -0.00000 0.00000 0.00000 0.00000 2.78834 D16 0.74080 -0.00000 0.00000 0.00000 0.00000 0.74081 D17 1.69924 0.00000 0.00000 0.00000 0.00000 1.69924 D18 -0.43914 -0.00000 0.00000 0.00000 0.00000 -0.43914 D19 -2.48667 -0.00000 0.00000 0.00000 0.00000 -2.48667 D20 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D21 3.13065 0.00000 0.00000 0.00000 0.00000 3.13065 D22 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D23 -3.13520 -0.00000 0.00000 -0.00000 -0.00000 -3.13520 D24 0.00600 0.00000 0.00000 0.00000 0.00000 0.00601 D25 3.13490 -0.00000 0.00000 -0.00000 -0.00000 3.13490 D26 -0.00604 0.00000 0.00000 0.00000 0.00000 -0.00604 D27 -3.13898 0.00000 0.00000 0.00001 0.00001 -3.13897 D28 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D29 -3.13912 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 -0.00300 D121 3.12212 -0.00000 0.00000 0.00000 0.00000 3.12212 D122 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D123 -0.01631 -0.00000 0.00000 0.00000 0.00000 -0.01631 D124 -3.13658 -0.00000 0.00000 0.00000 0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000314 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-2.486300D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901850 8.101456 6.704199 2 9 0 -1.704618 11.027376 3.033250 3 9 0 2.317905 9.179424 -0.077780 4 8 0 1.178722 8.316899 4.486445 5 7 0 1.080412 11.284851 4.982747 6 7 0 2.363000 11.070265 5.339859 7 7 0 2.165400 13.019793 4.214699 8 7 0 -0.479055 7.325835 6.511565 9 7 0 3.573600 4.012796 12.031503 10 6 0 2.969522 12.137787 4.858351 11 6 0 0.983851 12.443665 4.310757 12 6 0 0.046633 10.313048 5.239232 13 6 0 0.063797 9.133621 4.237088 14 6 0 -1.256571 8.316979 4.394172 15 6 0 -1.258405 7.086952 3.485869 16 6 0 -1.425896 7.893483 5.822670 17 6 0 -2.170092 7.374638 8.070924 18 6 0 -0.876437 7.028208 7.795200 19 6 0 2.818884 4.524007 11.315295 20 6 0 0.069647 6.386336 8.713031 21 6 0 -0.206021 6.278534 10.080080 22 6 0 0.689015 5.667099 10.935955 23 6 0 1.889065 5.153229 10.434091 24 6 0 2.177890 5.258841 9.071007 25 6 0 1.273056 5.869997 8.223231 26 6 0 0.190193 9.631057 2.809688 27 6 0 1.219905 9.176774 1.992219 28 6 0 1.314248 9.633871 0.690916 29 6 0 0.417197 10.536732 0.151822 30 6 0 -0.612060 11.000290 0.959351 31 6 0 -0.703512 10.541404 2.257953 32 1 0 4.029075 12.287913 4.982862 33 1 0 0.047280 12.817219 3.931560 34 1 0 1.001541 7.861357 5.326691 35 1 0 -2.084783 8.971407 4.123445 36 1 0 -2.727168 7.231263 8.980364 37 1 0 -1.121385 6.686676 10.484300 38 1 0 0.469707 5.590239 11.990833 39 1 0 3.104926 4.861069 8.684507 40 1 0 1.490067 5.946694 7.168374 41 1 0 1.939309 8.473065 2.378988 42 1 0 0.526699 10.868999 -0.869545 43 1 0 -1.338837 11.711832 0.596622 44 1 0 -0.907923 10.830802 5.206126 45 1 0 0.197130 9.919346 6.241629 46 1 0 -0.406028 6.452286 3.720467 47 1 0 -2.172344 6.512847 3.626480 48 1 0 -1.194052 7.384750 2.440862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844609 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649291 4.215697 4.782660 0.000000 5 N 5.381061 3.409285 5.618998 3.010767 0.000000 6 N 6.196281 4.676303 5.738304 3.116385 1.348558 7 N 7.487635 4.510277 5.761689 4.812961 2.185662 8 N 2.551202 5.225140 7.394474 2.798489 4.521397 9 N 9.328920 12.571096 13.225186 9.010474 10.429944 10 C 7.360173 5.139222 5.791537 4.236091 2.076466 11 C 6.299366 3.296327 5.629762 4.135098 1.343035 12 C 3.966210 2.905770 5.891892 2.415144 1.441834 13 C 3.993377 2.857066 4.868387 1.404375 2.493452 14 C 2.844225 3.065796 5.789563 2.437040 3.823110 15 C 3.753369 3.991354 5.465165 2.907492 5.033196 16 C 1.731700 4.204740 7.105280 2.957839 4.299818 17 C 1.712212 6.239977 9.476326 4.995087 5.949150 18 C 2.538591 6.273388 8.764437 4.102713 5.464262 19 C 8.172340 11.460722 12.317713 7.981814 9.425098 20 C 3.975781 7.546335 9.493912 4.777148 6.239561 21 C 4.689042 8.628737 10.861284 6.112380 7.259540 22 C 6.060376 9.844531 11.674419 6.989809 8.194695 23 C 6.749593 10.109036 11.264706 6.774060 8.244263 24 C 6.283788 9.208929 9.954440 5.600738 7.364179 25 C 4.971590 7.899431 8.997266 4.467639 6.313359 26 C 5.202655 2.364317 3.615052 2.348555 2.872231 27 C 6.352002 3.614043 2.343183 2.638606 3.661517 28 C 7.502223 4.067178 1.343407 4.019804 4.604371 29 C 7.738235 3.611850 2.346847 4.929151 4.933292 30 C 6.830055 2.344243 3.602206 4.779945 4.374145 31 C 5.527670 1.356269 4.054578 3.668433 3.340599 32 H 8.278113 6.185886 6.180688 4.913237 3.114602 33 H 6.214766 2.660761 5.870613 4.673429 2.126149 34 H 4.146280 4.754665 5.716504 0.972072 3.441632 35 H 2.843361 2.357978 6.089107 3.348225 4.013588 36 H 2.443088 7.129113 10.549790 6.052263 6.849101 37 H 4.411442 8.642915 11.384202 6.627396 7.500547 38 H 6.754414 10.701796 12.725939 8.015811 9.050682 39 H 7.106552 9.648407 9.800269 5.768600 7.685484 40 H 4.913999 7.288250 7.977631 3.592708 5.782794 41 H 6.502489 4.497863 2.584180 2.245942 3.927264 42 H 8.762182 4.498407 2.586498 5.968666 5.893119 43 H 7.265006 2.557231 4.498852 5.744074 5.027242 44 H 3.697201 2.322662 6.407236 3.345404 2.051715 45 H 3.622482 3.890768 6.706721 2.571387 2.056593 46 H 4.225109 4.805211 5.411448 2.564164 5.211194 47 H 3.539521 4.577299 6.402696 3.901767 5.932277 48 H 4.648256 3.725630 4.679557 3.268542 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844680 6.685050 0.000000 9 N 9.800587 12.008807 7.607230 0.000000 10 C 1.318834 1.356036 6.146600 10.855160 0.000000 11 C 2.201665 1.318032 5.759846 11.721615 2.082381 12 C 2.439070 3.586825 3.289167 9.913002 3.466703 13 C 3.202035 4.418096 2.955676 9.964661 4.225426 14 C 4.645019 5.818810 2.463788 10.009264 5.716109 15 C 5.693737 6.888558 3.133575 10.287204 6.728299 16 C 4.967976 6.462356 1.301272 8.865906 6.185769 17 C 6.454866 8.095353 2.300780 7.744557 7.708687 18 C 5.732440 7.613925 1.376304 6.844107 7.037349 19 C 8.875086 11.091613 6.465482 1.159261 9.984211 20 C 6.211034 8.284318 2.455643 5.378070 7.506466 21 C 7.213200 9.245048 3.729033 4.819456 8.466486 22 C 7.956929 10.070606 4.867342 3.501110 9.165577 23 C 7.822221 10.031951 5.070939 2.586497 9.002241 24 C 6.908573 9.155122 4.228778 3.502166 8.105126 25 C 6.045213 8.245253 2.849413 4.821269 7.313386 26 C 3.632379 4.166417 4.412010 11.316102 4.266777 27 C 4.012315 4.538962 5.170776 11.532292 4.476994 28 C 4.977528 4.960442 6.513288 12.857296 5.135859 29 C 5.566555 5.072354 7.180491 13.915870 5.588305 30 C 5.295727 4.731804 6.659308 13.745448 5.415148 31 C 4.379651 4.266371 5.336992 12.507545 4.775112 32 H 2.094259 2.144530 6.876219 10.879722 1.077355 33 H 3.224549 2.146541 6.090054 12.472445 3.140075 34 H 3.485805 5.403754 1.970502 8.147479 4.730766 35 H 5.066325 5.870419 3.315024 10.915241 6.009331 36 H 7.341732 8.952981 3.340348 7.705041 8.574221 37 H 7.604082 9.498380 4.074768 5.620174 8.837502 38 H 8.823304 10.887696 5.825360 3.481972 9.999589 39 H 7.091631 9.350223 4.862270 3.484480 8.222435 40 H 5.509669 7.694738 2.492161 5.633036 6.771605 41 H 3.961278 4.908532 4.923699 10.758064 4.542991 42 H 6.478365 5.758541 8.249020 14.924079 6.354998 43 H 6.050909 5.203933 7.413686 14.634332 6.075008 44 H 3.282402 3.901272 3.764690 10.637434 4.106548 45 H 2.613197 4.194676 2.693769 8.933673 3.810656 46 H 5.622782 7.070266 2.925517 9.532149 6.709251 47 H 6.653952 7.842346 3.442658 10.483823 7.719861 48 H 5.885561 6.796037 4.133439 11.228578 6.765424 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436323 1.547783 0.000000 14 C 4.696379 2.529180 1.560432 0.000000 15 C 5.865366 3.896806 2.549785 1.529047 0.000000 16 C 5.366276 2.891892 2.504236 1.499542 2.477738 17 C 7.055582 4.643986 4.773110 3.903976 4.683660 18 C 6.702923 4.263238 4.239924 3.656832 4.326625 19 C 10.730884 8.838377 8.884822 8.882450 9.192002 20 C 7.543674 5.242793 5.251825 4.913123 5.438549 21 C 8.526999 6.306738 6.508830 6.130943 6.726416 22 C 9.481667 7.379034 7.568519 7.321345 7.830212 23 C 9.563738 7.550156 7.588015 7.508992 7.869158 24 C 8.701000 6.691021 6.545997 6.559002 6.807634 25 C 7.655338 5.490817 5.291775 5.200810 5.507438 26 C 3.285402 2.527529 1.516868 2.516051 3.004684 27 C 4.012969 3.634663 2.525448 3.555497 3.569364 28 C 4.594275 4.770252 3.793312 4.696532 4.573521 29 C 4.610231 5.105790 4.333937 5.072113 5.081780 30 C 3.982736 4.384467 3.832074 4.406080 4.702687 31 C 3.267996 3.082675 2.547075 3.133268 3.707954 32 H 3.122399 4.452602 5.121442 6.637237 7.566269 33 H 1.077265 2.825045 3.696284 4.708099 5.894015 34 H 4.693610 2.632543 1.919701 2.485207 3.015906 35 H 4.637691 2.754617 2.157689 1.089726 2.154199 36 H 7.921239 5.584572 5.822982 4.937063 5.689251 37 H 8.699860 6.482714 6.813211 6.306015 7.011208 38 H 10.306181 8.250336 8.534687 8.253751 8.806869 39 H 9.006908 7.137727 6.876242 7.026588 7.142763 40 H 7.115676 4.986996 4.558857 4.567106 4.734462 41 H 4.517775 3.892140 2.721474 3.781399 3.656757 42 H 5.433608 6.152779 5.413272 6.115519 6.038220 43 H 4.441313 5.042811 4.676275 5.094426 5.453781 44 H 2.642314 1.086435 2.182589 2.664606 4.135037 45 H 3.274046 1.087406 2.157157 2.844982 4.211325 46 H 6.178740 4.173372 2.770775 2.157402 1.088295 47 H 6.753104 4.686828 3.498804 2.163998 1.088418 48 H 5.816561 4.236165 2.804846 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598631 5.684847 0.000000 20 C 3.586409 2.530904 1.466113 4.218809 0.000000 21 C 4.713989 3.015913 2.496426 3.708662 1.398727 22 C 5.964505 4.393016 3.763987 2.446815 2.417087 23 C 6.305804 5.195765 4.257616 1.427237 2.791574 24 C 5.520897 4.937784 3.753299 2.446974 2.417453 25 C 4.140233 3.760640 2.478907 3.709735 1.398107 26 C 3.835227 6.192170 5.724320 10.263397 6.737373 27 C 4.829022 7.189605 6.533419 10.541571 7.367425 28 C 6.072252 8.468133 7.877781 11.884952 8.743560 29 C 6.522444 8.910953 8.509080 12.905196 9.520550 30 C 5.828074 8.133098 7.910509 12.686969 9.048361 31 C 4.498948 6.780110 6.559996 11.430301 7.715594 32 H 7.054999 8.491529 7.722550 10.091705 8.026197 33 H 5.476288 7.188377 7.020941 11.444593 8.013690 34 H 2.477798 4.222200 3.211616 7.092533 3.809385 35 H 2.117408 4.259053 4.326419 9.774867 5.691086 36 H 3.478919 1.076091 2.207046 6.598472 2.933862 37 H 4.824925 2.719828 2.721747 4.570931 2.155495 38 H 6.851604 5.051565 4.634997 2.666802 3.396735 39 H 6.157434 5.875401 4.619373 2.667673 3.397083 40 H 3.755495 4.031177 2.676363 4.581130 2.144025 41 H 4.849688 7.105762 6.273068 9.809501 6.926050 42 H 7.579714 9.970718 9.581141 13.927791 10.589094 43 H 6.472939 8.681441 8.600562 13.558813 9.809221 44 H 3.045696 4.663175 4.600436 9.538694 5.745198 45 H 2.629423 3.927544 3.453231 7.856549 4.313495 46 H 2.745258 4.784259 4.142031 8.473472 5.015607 47 H 2.699369 4.527225 4.395816 9.380071 5.560173 48 H 3.427709 5.714049 5.375587 10.151014 6.475637 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397344 0.000000 25 C 2.408830 2.782291 2.404397 1.382375 0.000000 26 C 8.015921 9.055274 9.003812 7.891218 6.680165 27 C 8.708992 9.622373 9.375601 8.147219 7.054297 28 C 10.085926 11.003955 10.739462 9.492771 8.420464 29 C 10.820857 11.835739 11.699297 10.512280 9.362614 30 C 10.278499 11.387201 11.411154 10.322161 9.090518 31 C 8.922176 10.050159 10.129320 9.089865 7.830288 32 H 8.945966 9.509495 9.230345 8.339524 7.699693 33 H 8.979024 10.029835 10.218211 9.385228 8.257413 34 H 5.153469 6.031276 5.848692 4.709224 3.525505 35 H 6.801677 8.063665 8.378198 7.512116 6.140201 36 H 2.910885 4.235711 5.266987 5.287556 4.292795 37 H 1.080678 2.126282 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398984 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384331 2.136880 1.079676 41 H 8.290068 9.091665 8.712550 7.427737 6.432343 42 H 11.895525 12.901780 12.739633 11.533207 10.403155 43 H 10.988174 12.147130 12.256036 11.217114 9.955610 44 H 6.706059 7.876863 8.209116 7.450254 6.202352 45 H 5.305822 6.352972 6.569266 5.800784 4.634824 46 H 6.365129 7.340225 7.213026 6.060464 4.840792 47 H 6.750576 7.895004 8.042834 7.080956 5.780498 48 H 7.781875 8.869209 8.853079 7.736169 6.466598 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711196 2.385750 1.380329 32 H 5.149620 5.149230 5.730186 6.281023 6.275886 33 H 3.380925 4.288233 4.716004 4.429885 3.545418 34 H 3.182047 3.591198 4.972926 5.854772 5.615181 35 H 2.708618 3.937672 4.875913 4.948124 4.036926 36 H 7.235140 8.258242 9.529980 9.937621 9.111306 37 H 8.324018 9.154106 10.513260 11.133295 10.468587 38 H 10.034927 10.648864 12.031307 12.830929 12.334199 39 H 8.109374 8.183234 9.480699 10.594515 10.544384 40 H 5.853404 6.107289 7.455444 8.452898 8.277060 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400768 3.862819 3.371302 2.159251 1.079847 44 H 2.896232 4.194360 5.172795 5.233394 4.260441 45 H 3.444035 4.433393 5.669204 6.124977 5.452127 46 H 3.359997 3.612939 4.718051 5.485948 5.324523 47 H 3.996494 4.612448 5.524007 5.913597 5.448414 48 H 2.664218 3.039706 3.796369 4.215544 3.950407 31 32 33 34 35 31 C 0.000000 32 H 5.733481 0.000000 33 H 2.923009 4.152120 0.000000 34 H 4.416674 5.373879 5.236179 0.000000 35 H 2.802295 7.008357 4.401453 3.493624 0.000000 36 H 7.761638 9.337909 8.024394 5.258291 5.199079 37 H 9.094302 9.389723 9.049184 5.699792 6.827050 38 H 10.982688 10.326645 10.833263 7.060568 8.936079 39 H 9.384615 8.349505 9.759100 4.969999 8.039356 40 H 7.073569 7.171756 7.730635 2.701183 5.585698 41 H 3.358152 5.069551 4.986174 3.153180 4.414158 42 H 3.376682 6.966393 5.203462 6.903964 5.945640 43 H 2.129215 6.955965 3.776905 6.532769 4.528227 44 H 2.969387 5.152375 2.546132 3.532448 2.452458 45 H 4.131318 4.677436 3.708981 2.391550 3.254600 46 H 4.352968 7.437629 6.384546 2.558649 3.053945 47 H 4.501068 8.581886 6.690659 3.844834 2.509812 48 H 3.199773 7.601567 5.768432 3.657293 2.478299 36 37 38 39 40 36 H 0.000000 37 H 2.266481 0.000000 38 H 4.687846 2.450182 0.000000 39 H 6.302275 4.943056 4.290438 0.000000 40 H 4.766392 4.285163 4.942096 2.466782 0.000000 41 H 8.179013 8.846192 10.141893 7.359670 5.433469 42 H 10.992792 12.211380 13.901722 11.576803 9.474454 43 H 9.606773 11.093496 13.060351 11.493209 9.188440 44 H 5.523695 6.714049 8.682949 7.989981 5.784053 45 H 4.824726 5.494442 7.202001 6.325275 4.279311 46 H 5.801812 6.805595 8.361160 6.284939 3.967223 47 H 5.430288 6.940060 8.820093 7.494104 5.126284 48 H 6.718564 8.074001 9.858515 7.989573 5.623332 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653854 6.242866 4.712688 0.000000 45 H 4.477378 7.181870 6.118685 1.767529 0.000000 46 H 3.373977 6.437821 6.188001 4.650858 4.329038 47 H 4.722752 6.817267 6.074884 4.768520 4.904860 48 H 3.317560 5.104876 4.705934 4.427621 4.775500 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390041 0.0703935 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4043640589 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3645189132 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000022 -0.000017 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= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 209. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3465 23. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 209. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2406 1383. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000018 0.000004338 0.000001409 2 9 0.000002389 0.000003539 0.000001630 3 9 -0.000001728 -0.000001436 -0.000000834 4 8 -0.000000795 -0.000000975 -0.000000360 5 7 0.000003733 -0.000000676 0.000000227 6 7 0.000003817 -0.000003056 -0.000000253 7 7 0.000005548 -0.000002358 0.000000129 8 7 -0.000001231 0.000000874 0.000000236 9 7 -0.000003225 -0.000006344 -0.000002688 10 6 0.000004805 -0.000003711 -0.000000242 11 6 0.000005037 -0.000000483 0.000000655 12 6 0.000002377 0.000000302 0.000000576 13 6 0.000000385 0.000000856 0.000000258 14 6 -0.000000791 0.000002510 0.000000750 15 6 -0.000002999 0.000002779 0.000000438 16 6 -0.000000866 0.000002445 0.000000604 17 6 -0.000000199 0.000002926 0.000000910 18 6 -0.000001015 0.000001017 0.000000298 19 6 -0.000002891 -0.000005022 -0.000002285 20 6 -0.000001516 -0.000000392 -0.000000430 21 6 -0.000000901 -0.000000407 -0.000000395 22 6 -0.000001343 -0.000001885 -0.000000937 23 6 -0.000002487 -0.000003445 -0.000001608 24 6 -0.000002984 -0.000003564 -0.000001754 25 6 -0.000002445 -0.000002084 -0.000001051 26 6 0.000000285 0.000000901 0.000000279 27 6 -0.000000764 -0.000000381 -0.000000257 28 6 -0.000000820 -0.000000162 -0.000000132 29 6 0.000000318 0.000001236 0.000000446 30 6 0.000001355 0.000002477 0.000001122 31 6 0.000001365 0.000002254 0.000001008 32 1 0.000005185 -0.000005151 -0.000000828 33 1 0.000005506 0.000000761 0.000001274 34 1 -0.000001014 -0.000000886 -0.000000556 35 1 -0.000000026 0.000003815 0.000001297 36 1 -0.000000111 0.000003468 0.000001188 37 1 -0.000000190 0.000000861 0.000000251 38 1 -0.000000998 -0.000001842 -0.000000825 39 1 -0.000003684 -0.000004806 -0.000002275 40 1 -0.000002868 -0.000002113 -0.000001223 41 1 -0.000001583 -0.000001486 -0.000000801 42 1 0.000000272 0.000001336 0.000000510 43 1 0.000002177 0.000003640 0.000001627 44 1 0.000003201 0.000001836 0.000001189 45 1 0.000002405 -0.000000007 0.000000428 46 1 -0.000003836 0.000001506 -0.000000176 47 1 -0.000003785 0.000004048 0.000000707 48 1 -0.000003086 0.000002945 0.000000465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006344 RMS 0.000002237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000057 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 89 DE= 5.00D-12 DEPred=-2.49D-11 R=-2.01D-01 Trust test=-2.01D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00209 0.00262 0.00295 0.00349 0.00613 Eigenvalues --- 0.00858 0.01143 0.01383 0.01690 0.01793 Eigenvalues --- 0.01840 0.01887 0.01927 0.02110 0.02123 Eigenvalues --- 0.02183 0.02193 0.02227 0.02235 0.02242 Eigenvalues --- 0.02249 0.02257 0.02269 0.02281 0.02288 Eigenvalues --- 0.02299 0.02311 0.02321 0.02327 0.02536 Eigenvalues --- 0.02646 0.02742 0.02958 0.03874 0.04608 Eigenvalues --- 0.04987 0.05118 0.05379 0.05450 0.05623 Eigenvalues --- 0.05704 0.05897 0.06109 0.06510 0.06855 Eigenvalues --- 0.07514 0.08050 0.08303 0.09627 0.12812 Eigenvalues --- 0.15417 0.15554 0.15857 0.15904 0.15985 Eigenvalues --- 0.15999 0.16001 0.16003 0.16005 0.16009 Eigenvalues --- 0.16048 0.16077 0.16234 0.16902 0.17393 Eigenvalues --- 0.19055 0.19345 0.20762 0.22054 0.22176 Eigenvalues --- 0.22831 0.22924 0.23173 0.23906 0.23943 Eigenvalues --- 0.24465 0.24611 0.24744 0.24986 0.25005 Eigenvalues --- 0.25337 0.25581 0.25804 0.26179 0.27118 Eigenvalues --- 0.29508 0.29867 0.30887 0.31664 0.32312 Eigenvalues --- 0.33463 0.34316 0.34733 0.34954 0.35037 Eigenvalues --- 0.35100 0.35188 0.35321 0.35841 0.35946 Eigenvalues --- 0.35955 0.35990 0.36024 0.36096 0.36166 Eigenvalues --- 0.36401 0.36485 0.36606 0.36864 0.38107 Eigenvalues --- 0.39364 0.40800 0.41542 0.42481 0.42922 Eigenvalues --- 0.43246 0.43905 0.46112 0.46272 0.46739 Eigenvalues --- 0.47178 0.47474 0.47601 0.48145 0.48338 Eigenvalues --- 0.48833 0.49354 0.50248 0.52210 0.52876 Eigenvalues --- 0.53320 0.53761 0.54790 0.55863 0.60246 Eigenvalues --- 0.63667 0.67294 1.28743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-6.70648283D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09314945D-03 Quartic linear search produced a step of -0.53549. Iteration 1 RMS(Cart)= 0.00002667 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 -0.00000 0.00000 -0.00000 3.27244 R2 3.23561 0.00000 0.00000 -0.00000 0.00000 3.23561 R3 2.56298 0.00000 0.00000 -0.00000 0.00000 2.56298 R4 2.53867 0.00000 -0.00000 0.00000 0.00000 2.53867 R5 2.65388 -0.00000 -0.00000 0.00000 -0.00000 2.65388 R6 1.83695 -0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 -0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 -0.00000 0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 -0.00000 0.00000 2.56254 R12 2.49072 -0.00000 -0.00000 0.00000 -0.00000 2.49072 R13 2.45905 0.00000 0.00000 -0.00000 0.00000 2.45905 R14 2.60084 -0.00000 -0.00000 0.00000 -0.00000 2.60084 R15 2.19069 0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 -0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 -0.00000 -0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 -0.00000 -0.00000 0.00000 -0.00000 2.05307 R20 2.05490 0.00000 0.00000 -0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 -0.00000 0.00000 2.94879 R22 2.86647 0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 0.00000 -0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 0.00000 -0.00000 0.00000 -0.00000 2.83372 R25 2.05928 0.00000 -0.00000 0.00000 -0.00000 2.05928 R26 2.05658 -0.00000 -0.00000 0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 -0.00000 0.00000 2.05681 R28 2.05699 -0.00000 -0.00000 0.00000 0.00000 2.05699 R29 2.58387 -0.00000 -0.00000 0.00000 -0.00000 2.58387 R30 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 -0.00000 -0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 -0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 -0.00000 -0.00000 0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 -0.00000 0.00000 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1.85595 -0.00000 0.00000 -0.00000 0.00000 1.85595 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12652 -0.00000 0.00000 -0.00000 -0.00000 2.12652 A5 2.23828 -0.00000 -0.00000 0.00000 -0.00000 2.23828 A6 1.78433 -0.00000 -0.00000 -0.00000 -0.00000 1.78433 A7 1.78512 0.00000 0.00000 -0.00000 0.00000 1.78512 A8 1.95843 0.00000 -0.00000 0.00000 -0.00000 1.95843 A9 2.01205 0.00000 0.00000 0.00000 0.00000 2.01205 A10 2.12104 -0.00000 -0.00000 -0.00000 -0.00000 2.12104 A11 2.15007 -0.00000 -0.00000 -0.00000 -0.00000 2.15007 A12 1.92748 -0.00000 -0.00000 0.00000 -0.00000 1.92748 A13 2.13866 0.00000 -0.00000 0.00000 -0.00000 2.13866 A14 2.21698 0.00000 0.00000 -0.00000 0.00000 2.21698 A15 1.97194 0.00000 0.00000 -0.00000 0.00000 1.97194 A16 1.87898 -0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.88470 -0.00000 -0.00000 -0.00000 -0.00000 1.88470 A18 1.93174 -0.00000 -0.00000 0.00000 0.00000 1.93174 A19 1.89592 -0.00000 -0.00000 -0.00000 -0.00000 1.89592 A20 1.89888 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 0.000027 0.000004 NO Predicted change in Energy=-2.493439D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901840 8.101475 6.704204 2 9 0 -1.704626 11.027364 3.033242 3 9 0 2.317921 9.179437 -0.077772 4 8 0 1.178727 8.316908 4.486450 5 7 0 1.080398 11.284860 4.982749 6 7 0 2.362985 11.070283 5.339871 7 7 0 2.165380 13.019806 4.214702 8 7 0 -0.479054 7.325828 6.511562 9 7 0 3.573590 4.012768 12.031494 10 6 0 2.969503 12.137808 4.858363 11 6 0 0.983834 12.443670 4.310755 12 6 0 0.046624 10.313050 5.239231 13 6 0 0.063798 9.133623 4.237089 14 6 0 -1.256566 8.316974 4.394170 15 6 0 -1.258389 7.086944 3.485870 16 6 0 -1.425893 7.893481 5.822668 17 6 0 -2.170082 7.374659 8.070930 18 6 0 -0.876432 7.028213 7.795200 19 6 0 2.818877 4.523985 11.315288 20 6 0 0.069650 6.386336 8.713030 21 6 0 -0.205999 6.278572 10.080085 22 6 0 0.689034 5.667130 10.935959 23 6 0 1.889061 5.153214 10.434086 24 6 0 2.177866 5.258789 9.070995 25 6 0 1.273036 5.869952 8.223220 26 6 0 0.190196 9.631058 2.809689 27 6 0 1.219914 9.176781 1.992223 28 6 0 1.314257 9.633877 0.690920 29 6 0 0.417203 10.536731 0.151822 30 6 0 -0.612060 11.000283 0.959347 31 6 0 -0.703514 10.541399 2.257949 32 1 0 4.029054 12.287941 4.982881 33 1 0 0.047262 12.817217 3.931551 34 1 0 1.001545 7.861362 5.326693 35 1 0 -2.084780 8.971395 4.123437 36 1 0 -2.727154 7.231293 8.980374 37 1 0 -1.121343 6.686751 10.484312 38 1 0 0.469743 5.590299 11.990843 39 1 0 3.104885 4.860982 8.684487 40 1 0 1.490030 5.946621 7.168357 41 1 0 1.939321 8.473078 2.378995 42 1 0 0.526706 10.868998 -0.869545 43 1 0 -1.338841 11.711820 0.596615 44 1 0 -0.907935 10.830798 5.206122 45 1 0 0.197120 9.919350 6.241629 46 1 0 -0.406011 6.452281 3.720476 47 1 0 -2.172327 6.512835 3.626477 48 1 0 -1.194029 7.384738 2.440863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844596 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649286 4.215698 4.782661 0.000000 5 N 5.381037 3.409287 5.618999 3.010767 0.000000 6 N 6.196257 4.676306 5.738309 3.116387 1.348558 7 N 7.487610 4.510279 5.761687 4.812959 2.185662 8 N 2.551202 5.225142 7.394474 2.798491 4.521404 9 N 9.328919 12.571104 13.225184 9.010476 10.429963 10 C 7.360148 5.139225 5.791541 4.236092 2.076466 11 C 6.299342 3.296328 5.629759 4.135095 1.343035 12 C 3.966188 2.905771 5.891892 2.415143 1.441834 13 C 3.993368 2.857066 4.868387 1.404375 2.493452 14 C 2.844226 3.065795 5.789565 2.437040 3.823110 15 C 3.753382 3.991355 5.465168 2.907491 5.033197 16 C 1.731700 4.204737 7.105281 2.957839 4.299815 17 C 1.712212 6.239968 9.476325 4.995082 5.949130 18 C 2.538591 6.273385 8.764436 4.102711 5.464257 19 C 8.172339 11.460728 12.317711 7.981815 9.425114 20 C 3.975781 7.546336 9.493910 4.777147 6.239562 21 C 4.689042 8.628726 10.861273 6.112367 7.259516 22 C 6.060377 9.844524 11.674410 6.989798 8.194678 23 C 6.749592 10.109041 11.264703 6.774061 8.244275 24 C 6.283786 9.208944 9.954448 5.600751 7.364218 25 C 4.971588 7.899445 8.997274 4.467654 6.313397 26 C 5.202649 2.364317 3.615052 2.348555 2.872232 27 C 6.351999 3.614043 2.343183 2.638607 3.661517 28 C 7.502221 4.067178 1.343407 4.019805 4.604372 29 C 7.738231 3.611850 2.346847 4.929152 4.933293 30 C 6.830048 2.344243 3.602206 4.779945 4.374147 31 C 5.527661 1.356269 4.054578 3.668433 3.340601 32 H 8.278088 6.185890 6.180695 4.913238 3.114602 33 H 6.214743 2.660760 5.870605 4.673425 2.126148 34 H 4.146275 4.754666 5.716504 0.972072 3.441635 35 H 2.843361 2.357976 6.089107 3.348225 4.013588 36 H 2.443089 7.129102 10.549789 6.052257 6.849077 37 H 4.411443 8.642892 11.384184 6.627373 7.500497 38 H 6.754415 10.701783 12.725924 8.015794 9.050651 39 H 7.106550 9.648432 9.800284 5.768624 7.685546 40 H 4.913996 7.288275 7.977650 3.592742 5.782860 41 H 6.502488 4.497863 2.584180 2.245943 3.927264 42 H 8.762179 4.498407 2.586498 5.968666 5.893120 43 H 7.264998 2.557231 4.498852 5.744074 5.027245 44 H 3.697176 2.322662 6.407236 3.345404 2.051715 45 H 3.622457 3.890768 6.706721 2.571386 2.056593 46 H 4.225119 4.805214 5.411458 2.564166 5.211196 47 H 3.539543 4.577297 6.402699 3.901768 5.932277 48 H 4.648269 3.725633 4.679557 3.268538 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844687 6.685056 0.000000 9 N 9.800607 12.008831 7.607229 0.000000 10 C 1.318834 1.356036 6.146606 10.855183 0.000000 11 C 2.201665 1.318032 5.759852 11.721636 2.082381 12 C 2.439070 3.586825 3.289173 9.913016 3.466703 13 C 3.202037 4.418095 2.955679 9.964665 4.225427 14 C 4.645020 5.818810 2.463787 10.009261 5.716109 15 C 5.693739 6.888559 3.133567 10.287189 6.728301 16 C 4.967973 6.462352 1.301272 8.865905 6.185766 17 C 6.454844 8.095332 2.300780 7.744556 7.708665 18 C 5.732433 7.613919 1.376304 6.844106 7.037342 19 C 8.875103 11.091634 6.465481 1.159261 9.984231 20 C 6.211034 8.284320 2.455643 5.378069 7.506466 21 C 7.213169 9.245020 3.729030 4.819456 8.466454 22 C 7.956907 10.070587 4.867340 3.501110 9.165554 23 C 7.822233 10.031966 5.070938 2.586497 9.002255 24 C 6.908618 9.155168 4.228778 3.502166 8.105174 25 C 6.045257 8.245296 2.849415 4.821269 7.313432 26 C 3.632383 4.166417 4.412011 11.316105 4.266780 27 C 4.012320 4.538960 5.170777 11.532293 4.476997 28 C 4.977534 4.960440 6.513289 12.857296 5.135863 29 C 5.566561 5.072354 7.180492 13.915872 5.588310 30 C 5.295733 4.731805 6.659309 13.745453 5.415153 31 C 4.379655 4.266373 5.336993 12.507550 4.775116 32 H 2.094259 2.144530 6.876225 10.879746 1.077355 33 H 3.224549 2.146541 6.090059 12.472465 3.140075 34 H 3.485810 5.403756 1.970503 8.147481 4.730770 35 H 5.066326 5.870419 3.315025 10.915242 6.009332 36 H 7.341704 8.952954 3.340348 7.705038 8.574192 37 H 7.604023 9.498323 4.074764 5.620174 8.837440 38 H 8.823265 10.887658 5.825358 3.481972 9.999547 39 H 7.091706 9.350297 4.862271 3.484480 8.222515 40 H 5.509748 7.694811 2.492164 5.633037 6.771684 41 H 3.961282 4.908529 4.923700 10.758063 4.542993 42 H 6.478371 5.758541 8.249021 14.924081 6.355003 43 H 6.050915 5.203936 7.413687 14.634337 6.075014 44 H 3.282402 3.901273 3.764695 10.637448 4.106548 45 H 2.613195 4.194676 2.693777 8.933689 3.810655 46 H 5.622786 7.070268 2.925505 9.532128 6.709255 47 H 6.653954 7.842345 3.442651 10.483807 7.719863 48 H 5.885562 6.796037 4.133431 11.228561 6.765425 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436321 1.547783 0.000000 14 C 4.696378 2.529180 1.560433 0.000000 15 C 5.865366 3.896806 2.549785 1.529047 0.000000 16 C 5.366273 2.891888 2.504235 1.499542 2.477738 17 C 7.055563 4.643969 4.773103 3.903977 4.683667 18 C 6.702919 4.263234 4.239922 3.656831 4.326623 19 C 10.730902 8.838389 8.884825 8.882447 9.191988 20 C 7.543676 5.242794 5.251825 4.913121 5.438542 21 C 8.526975 6.306719 6.508818 6.130939 6.726416 22 C 9.481652 7.379023 7.568511 7.321341 7.830207 23 C 9.563752 7.550165 7.588017 7.508990 7.869145 24 C 8.701040 6.691051 6.546011 6.559002 6.807614 25 C 7.655376 5.490847 5.291790 5.200810 5.507419 26 C 3.285400 2.527529 1.516868 2.516052 3.004686 27 C 4.012965 3.634663 2.525448 3.555498 3.569367 28 C 4.594271 4.770252 3.793312 4.696533 4.573524 29 C 4.610229 5.105790 4.333937 5.072114 5.081783 30 C 3.982735 4.384468 3.832074 4.406080 4.702689 31 C 3.267995 3.082676 2.547075 3.133268 3.707955 32 H 3.122398 4.452602 5.121444 6.637239 7.566272 33 H 1.077265 2.825045 3.696281 4.708097 5.894013 34 H 4.693612 2.632546 1.919702 2.485205 3.015900 35 H 4.637691 2.754617 2.157689 1.089726 2.154199 36 H 7.921215 5.584552 5.822974 4.937064 5.689260 37 H 8.699810 6.482674 6.813189 6.306009 7.011214 38 H 10.306149 8.250313 8.534672 8.253747 8.806869 39 H 9.006972 7.137773 6.876265 7.026589 7.142737 40 H 7.115741 4.987048 4.558887 4.567108 4.734433 41 H 4.517771 3.892139 2.721474 3.781400 3.656759 42 H 5.433606 6.152780 5.413272 6.115519 6.038223 43 H 4.441313 5.042812 4.676275 5.094425 5.453783 44 H 2.642314 1.086435 2.182589 2.664606 4.135037 45 H 3.274047 1.087406 2.157157 2.844981 4.211323 46 H 6.178741 4.173372 2.770777 2.157402 1.088295 47 H 6.753102 4.686827 3.498804 2.163998 1.088418 48 H 5.816560 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598630 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713987 3.015914 2.496426 3.708662 1.398727 22 C 5.964503 4.393016 3.763987 2.446815 2.417087 23 C 6.305803 5.195764 4.257615 1.427237 2.791573 24 C 5.520897 4.937782 3.753298 2.446974 2.417452 25 C 4.140234 3.760638 2.478907 3.709735 1.398107 26 C 3.835226 6.192165 5.724318 10.263400 6.737373 27 C 4.829023 7.189603 6.533418 10.541571 7.367424 28 C 6.072252 8.468131 7.877779 11.884951 8.743559 29 C 6.522444 8.910949 8.509079 12.905198 9.520549 30 C 5.828073 8.133092 7.910507 12.686972 9.048361 31 C 4.498946 6.780103 6.559994 11.430305 7.715594 32 H 7.054996 8.491506 7.722543 10.091725 8.026197 33 H 5.476284 7.188360 7.020938 11.444611 8.013693 34 H 2.477797 4.222195 3.211613 7.092534 3.809384 35 H 2.117408 4.259054 4.326420 9.774867 5.691086 36 H 3.478919 1.076091 2.207046 6.598470 2.933860 37 H 4.824922 2.719832 2.721746 4.570932 2.155494 38 H 6.851602 5.051567 4.634997 2.666802 3.396735 39 H 6.157435 5.875398 4.619373 2.667673 3.397083 40 H 3.755496 4.031172 2.676362 4.581131 2.144025 41 H 4.849689 7.105761 6.273067 9.809499 6.926049 42 H 7.579714 9.970715 9.581139 13.927792 10.589093 43 H 6.472938 8.681434 8.600560 13.558818 9.809221 44 H 3.045692 4.663158 4.600432 9.538707 5.745200 45 H 2.629419 3.927523 3.453226 7.856563 4.313497 46 H 2.745256 4.784263 4.142025 8.473452 5.015595 47 H 2.699371 4.527240 4.395818 9.380056 5.560169 48 H 3.427709 5.714056 5.375585 10.150997 6.475629 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397344 0.000000 25 C 2.408830 2.782291 2.404397 1.382375 0.000000 26 C 8.015909 9.055265 9.003813 7.891230 6.680178 27 C 8.708981 9.622364 9.375601 8.147229 7.054308 28 C 10.085915 11.003945 10.739461 9.492780 8.420474 29 C 10.820846 11.835731 11.699298 10.512290 9.362625 30 C 10.278488 11.387192 11.411156 10.322173 9.090530 31 C 8.922165 10.050151 10.129323 9.089879 7.830301 32 H 8.945931 9.509469 9.230359 8.339577 7.699741 33 H 8.979003 10.029823 10.218225 9.385264 8.257447 34 H 5.153457 6.031267 5.848693 4.709237 3.525520 35 H 6.801674 8.063663 8.378198 7.512118 6.140203 36 H 2.910888 4.235713 5.266985 5.287552 4.292790 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398984 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290057 9.091655 8.712548 7.427746 6.432353 42 H 11.895515 12.901771 12.739633 11.533217 10.403165 43 H 10.988163 12.147122 12.256039 11.217127 9.955623 44 H 6.706042 7.876853 8.209126 7.450281 6.202379 45 H 5.305800 6.352959 6.569278 5.800818 4.634859 46 H 6.365124 7.340216 7.213008 6.060436 4.840765 47 H 6.750584 7.895007 8.042821 7.080931 5.780473 48 H 7.781872 8.869203 8.853065 7.736148 6.466579 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385750 1.380329 32 H 5.149624 5.149235 5.730193 6.281030 6.275893 33 H 3.380919 4.288226 4.715996 4.429878 3.545412 34 H 3.182047 3.591198 4.972926 5.854772 5.615181 35 H 2.708617 3.937672 4.875912 4.948123 4.036924 36 H 7.235134 8.258239 9.529977 9.937617 9.111300 37 H 8.323997 9.154087 10.513241 11.133275 10.468566 38 H 10.034912 10.648849 12.031292 12.830914 12.334185 39 H 8.109396 8.183253 9.480717 10.594534 10.544406 40 H 5.853429 6.107312 7.455464 8.452919 8.277082 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371301 2.159251 1.079847 44 H 2.896232 4.194360 5.172795 5.233394 4.260441 45 H 3.444035 4.433392 5.669204 6.124977 5.452127 46 H 3.360003 3.612947 4.718060 5.485956 5.324530 47 H 3.996495 4.612449 5.524009 5.913598 5.448413 48 H 2.664219 3.039706 3.796370 4.215547 3.950410 31 32 33 34 35 31 C 0.000000 32 H 5.733486 0.000000 33 H 2.923005 4.152120 0.000000 34 H 4.416674 5.373883 5.236180 0.000000 35 H 2.802294 7.008359 4.401451 3.493623 0.000000 36 H 7.761631 9.337879 8.024372 5.258285 5.199080 37 H 9.094280 9.389657 9.049140 5.699772 6.827044 38 H 10.982674 10.326598 10.833237 7.060554 8.936077 39 H 9.384638 8.349593 9.759157 4.970020 8.039359 40 H 7.073593 7.171840 7.730691 2.701218 5.585702 41 H 3.358152 5.069555 4.986167 3.153180 4.414158 42 H 3.376682 6.966400 5.203455 6.903963 5.945639 43 H 2.129215 6.955972 3.776901 6.532769 4.528226 44 H 2.969387 5.152375 2.546133 3.532450 2.452458 45 H 4.131318 4.677434 3.708983 2.391552 3.254600 46 H 4.352973 7.437634 6.384545 2.558643 3.053945 47 H 4.501067 8.581889 6.690656 3.844831 2.509811 48 H 3.199776 7.601569 5.768429 3.657285 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266492 0.000000 38 H 4.687850 2.450183 0.000000 39 H 6.302269 4.943056 4.290438 0.000000 40 H 4.766385 4.285162 4.942096 2.466783 0.000000 41 H 8.179011 8.846174 10.141878 7.359688 5.433492 42 H 10.992789 12.211360 13.901707 11.576821 9.474474 43 H 9.606766 11.093474 13.060337 11.493231 9.188462 44 H 5.523674 6.714012 8.682929 7.990022 5.784098 45 H 4.824702 5.494397 7.201976 6.325325 4.279371 46 H 5.801817 6.805597 8.361155 6.284905 3.967184 47 H 5.430306 6.940080 8.820103 7.494068 5.126244 48 H 6.718573 8.074004 9.858512 7.989547 5.623305 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653854 6.242866 4.712688 0.000000 45 H 4.477378 7.181870 6.118685 1.767529 0.000000 46 H 3.373985 6.437829 6.188007 4.650858 4.329035 47 H 4.722755 6.817268 6.074883 4.768519 4.904859 48 H 3.317558 5.104879 4.705938 4.427622 4.775498 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390043 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4045002683 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3646551189 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000012 0.000009 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000007 0.000010 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 39. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 2686 2669. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 39. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1366 31. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000002 0.000004314 0.000001487 2 9 0.000002403 0.000003532 0.000001629 3 9 -0.000001772 -0.000001425 -0.000000792 4 8 -0.000000771 -0.000000953 -0.000000463 5 7 0.000003759 -0.000001001 0.000000380 6 7 0.000003532 -0.000002855 -0.000000379 7 7 0.000005908 -0.000002303 0.000000265 8 7 -0.000001193 0.000000914 0.000000071 9 7 -0.000003278 -0.000006286 -0.000002757 10 6 0.000004858 -0.000003591 -0.000000375 11 6 0.000005039 -0.000000652 0.000000696 12 6 0.000002485 0.000000504 0.000000597 13 6 0.000000274 0.000000667 0.000000293 14 6 -0.000000825 0.000002556 0.000000718 15 6 -0.000003017 0.000002792 0.000000420 16 6 -0.000000698 0.000002406 0.000000719 17 6 -0.000000424 0.000002924 0.000000930 18 6 -0.000000997 0.000001153 0.000000162 19 6 -0.000002803 -0.000005096 -0.000002161 20 6 -0.000001454 -0.000000466 -0.000000386 21 6 -0.000000984 -0.000000393 -0.000000306 22 6 -0.000001449 -0.000001897 -0.000000891 23 6 -0.000002398 -0.000003489 -0.000001628 24 6 -0.000002898 -0.000003550 -0.000001753 25 6 -0.000002455 -0.000002038 -0.000001164 26 6 0.000000288 0.000000881 0.000000364 27 6 -0.000000744 -0.000000390 -0.000000276 28 6 -0.000000716 -0.000000197 -0.000000208 29 6 0.000000283 0.000001239 0.000000475 30 6 0.000001353 0.000002504 0.000001084 31 6 0.000001301 0.000002322 0.000001022 32 1 0.000005145 -0.000005168 -0.000000845 33 1 0.000005368 0.000000813 0.000001220 34 1 -0.000001016 -0.000000921 -0.000000494 35 1 -0.000000011 0.000003802 0.000001290 36 1 -0.000000129 0.000003480 0.000001160 37 1 -0.000000176 0.000000796 0.000000237 38 1 -0.000001016 -0.000001867 -0.000000801 39 1 -0.000003656 -0.000004782 -0.000002282 40 1 -0.000002855 -0.000002081 -0.000001211 41 1 -0.000001574 -0.000001515 -0.000000793 42 1 0.000000271 0.000001337 0.000000503 43 1 0.000002194 0.000003632 0.000001630 44 1 0.000003163 0.000001844 0.000001192 45 1 0.000002373 -0.000000006 0.000000425 46 1 -0.000003810 0.000001498 -0.000000166 47 1 -0.000003773 0.000004053 0.000000708 48 1 -0.000003101 0.000002958 0.000000452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006286 RMS 0.000002235 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 0.000000016 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 90 DE= -2.96D-11 DEPred=-2.49D-11 R= 1.19D+00 Trust test= 1.19D+00 RLast= 7.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00212 0.00236 0.00292 0.00343 0.00613 Eigenvalues --- 0.00858 0.01142 0.01382 0.01690 0.01793 Eigenvalues --- 0.01841 0.01890 0.01927 0.02109 0.02123 Eigenvalues --- 0.02183 0.02193 0.02227 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02289 Eigenvalues --- 0.02299 0.02312 0.02321 0.02326 0.02543 Eigenvalues --- 0.02653 0.02742 0.02952 0.03878 0.04617 Eigenvalues --- 0.04982 0.05149 0.05377 0.05458 0.05623 Eigenvalues --- 0.05705 0.05888 0.06134 0.06511 0.06901 Eigenvalues --- 0.07516 0.08152 0.08355 0.09629 0.12818 Eigenvalues --- 0.15437 0.15579 0.15863 0.15904 0.15985 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16010 Eigenvalues --- 0.16051 0.16082 0.16231 0.16930 0.17390 Eigenvalues --- 0.19047 0.19344 0.20698 0.22053 0.22163 Eigenvalues --- 0.22855 0.22909 0.23177 0.23895 0.23945 Eigenvalues --- 0.24402 0.24609 0.24732 0.24987 0.25007 Eigenvalues --- 0.25340 0.25578 0.25808 0.26223 0.27116 Eigenvalues --- 0.29535 0.29896 0.30917 0.31714 0.32332 Eigenvalues --- 0.33450 0.34268 0.34752 0.34954 0.35035 Eigenvalues --- 0.35100 0.35194 0.35326 0.35841 0.35945 Eigenvalues --- 0.35955 0.35989 0.36024 0.36099 0.36163 Eigenvalues --- 0.36404 0.36484 0.36586 0.36863 0.38123 Eigenvalues --- 0.39356 0.40801 0.41581 0.42487 0.42926 Eigenvalues --- 0.43283 0.43944 0.46106 0.46233 0.46758 Eigenvalues --- 0.47180 0.47465 0.47605 0.48152 0.48353 Eigenvalues --- 0.48833 0.49367 0.50302 0.52153 0.52866 Eigenvalues --- 0.53305 0.53754 0.54821 0.55868 0.60235 Eigenvalues --- 0.63744 0.67277 1.28798 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-4.57254836D-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= 2.11602859D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001637 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 -0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 -0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 -0.00000 0.00000 0.00000 0.00000 2.65388 R6 1.83695 0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 -0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 -0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 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-0.00000 0.00000 0.00000 0.00000 -0.00195 D104 3.13706 0.00000 0.00000 0.00000 0.00000 3.13706 D105 0.02911 0.00000 0.00000 -0.00000 -0.00000 0.02911 D106 -3.13400 0.00000 0.00000 0.00000 0.00000 -3.13400 D107 -3.11849 -0.00000 0.00000 -0.00000 -0.00000 -3.11849 D108 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D109 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D110 -0.00111 0.00000 0.00000 -0.00000 -0.00000 -0.00111 D111 0.00276 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D112 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D113 -3.13831 -0.00000 0.00000 -0.00000 -0.00000 -3.13831 D114 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00169 D115 0.00455 -0.00000 0.00000 0.00000 0.00000 0.00455 D116 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D117 -0.00481 -0.00000 0.00000 -0.00000 -0.00000 -0.00481 D118 3.13356 -0.00000 0.00000 -0.00000 -0.00000 3.13356 D119 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12212 0.00000 0.00000 0.00000 0.00000 3.12212 D122 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D123 -0.01631 0.00000 0.00000 0.00000 0.00000 -0.01631 D124 -3.13658 0.00000 0.00000 0.00000 0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.525566D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901846 8.101462 6.704200 2 9 0 -1.704621 11.027371 3.033248 3 9 0 2.317910 9.179431 -0.077778 4 8 0 1.178724 8.316902 4.486446 5 7 0 1.080407 11.284854 4.982748 6 7 0 2.362995 11.070271 5.339863 7 7 0 2.165393 13.019797 4.214701 8 7 0 -0.479054 7.325832 6.511563 9 7 0 3.573595 4.012787 12.031501 10 6 0 2.969516 12.137794 4.858355 11 6 0 0.983845 12.443666 4.310758 12 6 0 0.046630 10.313048 5.239231 13 6 0 0.063797 9.133621 4.237088 14 6 0 -1.256568 8.316977 4.394171 15 6 0 -1.258399 7.086949 3.485869 16 6 0 -1.425895 7.893481 5.822669 17 6 0 -2.170089 7.374645 8.070925 18 6 0 -0.876435 7.028209 7.795199 19 6 0 2.818881 4.524000 11.315294 20 6 0 0.069648 6.386336 8.713030 21 6 0 -0.206012 6.278550 10.080082 22 6 0 0.689022 5.667112 10.935957 23 6 0 1.889063 5.153224 10.434090 24 6 0 2.177880 5.258821 9.071003 25 6 0 1.273048 5.869979 8.223227 26 6 0 0.190194 9.631057 2.809688 27 6 0 1.219908 9.176777 1.992220 28 6 0 1.314251 9.633874 0.690917 29 6 0 0.417199 10.536733 0.151822 30 6 0 -0.612060 11.000288 0.959350 31 6 0 -0.703513 10.541403 2.257952 32 1 0 4.029068 12.287922 4.982868 33 1 0 0.047273 12.817219 3.931559 34 1 0 1.001543 7.861358 5.326691 35 1 0 -2.084782 8.971402 4.123442 36 1 0 -2.727163 7.231273 8.980367 37 1 0 -1.121369 6.686707 10.484304 38 1 0 0.469721 5.590265 11.990837 39 1 0 3.104910 4.861035 8.684500 40 1 0 1.490052 5.946665 7.168368 41 1 0 1.939314 8.473070 2.378990 42 1 0 0.526701 10.869000 -0.869545 43 1 0 -1.338839 11.711828 0.596621 44 1 0 -0.907927 10.830799 5.206125 45 1 0 0.197127 9.919346 6.241629 46 1 0 -0.406021 6.452283 3.720471 47 1 0 -2.172338 6.512842 3.626478 48 1 0 -1.194042 7.384745 2.440862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844603 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649290 4.215698 4.782661 0.000000 5 N 5.381052 3.409286 5.618998 3.010767 0.000000 6 N 6.196273 4.676304 5.738305 3.116385 1.348558 7 N 7.487626 4.510277 5.761689 4.812960 2.185662 8 N 2.551202 5.225140 7.394475 2.798490 4.521399 9 N 9.328920 12.571099 13.225188 9.010476 10.429950 10 C 7.360164 5.139222 5.791538 4.236091 2.076466 11 C 6.299357 3.296327 5.629761 4.135097 1.343035 12 C 3.966202 2.905771 5.891892 2.415143 1.441834 13 C 3.993374 2.857066 4.868387 1.404375 2.493452 14 C 2.844226 3.065795 5.789564 2.437040 3.823110 15 C 3.753373 3.991355 5.465166 2.907491 5.033197 16 C 1.731700 4.204738 7.105281 2.957839 4.299817 17 C 1.712212 6.239973 9.476326 4.995086 5.949142 18 C 2.538591 6.273386 8.764438 4.102713 5.464260 19 C 8.172340 11.460724 12.317714 7.981816 9.425103 20 C 3.975781 7.546335 9.493912 4.777148 6.239561 21 C 4.689041 8.628732 10.861280 6.112375 7.259529 22 C 6.060376 9.844527 11.674417 6.989805 8.194687 23 C 6.749592 10.109037 11.264707 6.774061 8.244267 24 C 6.283787 9.208935 9.954445 5.600744 7.364194 25 C 4.971589 7.899436 8.997271 4.467646 6.313373 26 C 5.202653 2.364317 3.615052 2.348555 2.872231 27 C 6.352001 3.614043 2.343183 2.638607 3.661517 28 C 7.502222 4.067178 1.343407 4.019804 4.604371 29 C 7.738233 3.611850 2.346847 4.929152 4.933292 30 C 6.830052 2.344243 3.602206 4.779945 4.374146 31 C 5.527666 1.356269 4.054578 3.668433 3.340599 32 H 8.278104 6.185887 6.180690 4.913237 3.114602 33 H 6.214757 2.660761 5.870611 4.673428 2.126149 34 H 4.146279 4.754665 5.716504 0.972072 3.441633 35 H 2.843361 2.357977 6.089107 3.348225 4.013588 36 H 2.443088 7.129108 10.549790 6.052261 6.849092 37 H 4.411442 8.642904 11.384195 6.627387 7.500526 38 H 6.754414 10.701790 12.725934 8.015805 9.050669 39 H 7.106552 9.648417 9.800277 5.768611 7.685508 40 H 4.913998 7.288260 7.977641 3.592722 5.782820 41 H 6.502489 4.497863 2.584180 2.245943 3.927264 42 H 8.762180 4.498407 2.586498 5.968666 5.893119 43 H 7.265002 2.557231 4.498852 5.744074 5.027243 44 H 3.697191 2.322662 6.407236 3.345404 2.051715 45 H 3.622473 3.890768 6.706721 2.571386 2.056593 46 H 4.225112 4.805213 5.411454 2.564165 5.211195 47 H 3.539529 4.577298 6.402697 3.901768 5.932277 48 H 4.648261 3.725632 4.679556 3.268539 5.181230 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844682 6.685052 0.000000 9 N 9.800594 12.008815 7.607230 0.000000 10 C 1.318834 1.356036 6.146602 10.855169 0.000000 11 C 2.201665 1.318032 5.759848 11.721622 2.082381 12 C 2.439070 3.586825 3.289169 9.913006 3.466703 13 C 3.202036 4.418095 2.955677 9.964663 4.225426 14 C 4.645019 5.818810 2.463788 10.009263 5.716109 15 C 5.693737 6.888558 3.133572 10.287199 6.728300 16 C 4.967975 6.462354 1.301272 8.865906 6.185768 17 C 6.454858 8.095345 2.300780 7.744557 7.708679 18 C 5.732438 7.613922 1.376304 6.844106 7.037347 19 C 8.875092 11.091620 6.465482 1.159261 9.984218 20 C 6.211034 8.284318 2.455643 5.378069 7.506466 21 C 7.213187 9.245035 3.729031 4.819456 8.466473 22 C 7.956920 10.070597 4.867341 3.501110 9.165567 23 C 7.822225 10.031956 5.070938 2.586497 9.002245 24 C 6.908590 9.155140 4.228778 3.502167 8.105144 25 C 6.045230 8.245269 2.849414 4.821269 7.313404 26 C 3.632380 4.166417 4.412011 11.316104 4.266778 27 C 4.012316 4.538961 5.170777 11.532294 4.476994 28 C 4.977530 4.960441 6.513289 12.857298 5.135860 29 C 5.566557 5.072354 7.180492 13.915872 5.588306 30 C 5.295729 4.731804 6.659309 13.745451 5.415149 31 C 4.379652 4.266372 5.336992 12.507547 4.775113 32 H 2.094259 2.144530 6.876221 10.879731 1.077355 33 H 3.224549 2.146541 6.090055 12.472451 3.140075 34 H 3.485806 5.403754 1.970502 8.147481 4.730767 35 H 5.066325 5.870419 3.315025 10.915242 6.009331 36 H 7.341722 8.952971 3.340348 7.705039 8.574210 37 H 7.604058 9.498356 4.074766 5.620174 8.837477 38 H 8.823288 10.887679 5.825359 3.481972 9.999571 39 H 7.091660 9.350252 4.862271 3.484480 8.222466 40 H 5.509700 7.694767 2.492162 5.633037 6.771636 41 H 3.961278 4.908531 4.923700 10.758066 4.542991 42 H 6.478366 5.758541 8.249021 14.924081 6.354999 43 H 6.050911 5.203934 7.413686 14.634335 6.075010 44 H 3.282402 3.901272 3.764691 10.637438 4.106548 45 H 2.613196 4.194676 2.693771 8.933678 3.810656 46 H 5.622784 7.070267 2.925512 9.532141 6.709252 47 H 6.653953 7.842345 3.442656 10.483818 7.719862 48 H 5.885560 6.796037 4.133436 11.228572 6.765423 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436323 1.547783 0.000000 14 C 4.696379 2.529180 1.560432 0.000000 15 C 5.865366 3.896806 2.549785 1.529047 0.000000 16 C 5.366275 2.891890 2.504236 1.499542 2.477738 17 C 7.055574 4.643979 4.773107 3.903976 4.683662 18 C 6.702921 4.263236 4.239924 3.656832 4.326624 19 C 10.730890 8.838381 8.884824 8.882449 9.191997 20 C 7.543674 5.242792 5.251825 4.913122 5.438546 21 C 8.526988 6.306729 6.508825 6.130941 6.726416 22 C 9.481659 7.379028 7.568516 7.321343 7.830210 23 C 9.563742 7.550158 7.588016 7.508991 7.869154 24 C 8.701015 6.691032 6.546003 6.559003 6.807627 25 C 7.655352 5.490828 5.291781 5.200810 5.507431 26 C 3.285401 2.527529 1.516868 2.516051 3.004685 27 C 4.012968 3.634663 2.525448 3.555497 3.569366 28 C 4.594274 4.770252 3.793312 4.696533 4.573523 29 C 4.610231 5.105790 4.333937 5.072114 5.081782 30 C 3.982736 4.384468 3.832074 4.406080 4.702688 31 C 3.267996 3.082675 2.547075 3.133268 3.707955 32 H 3.122398 4.452602 5.121442 6.637238 7.566270 33 H 1.077265 2.825045 3.696283 4.708098 5.894015 34 H 4.693611 2.632544 1.919701 2.485206 3.015903 35 H 4.637691 2.754617 2.157689 1.089726 2.154199 36 H 7.921229 5.584564 5.822979 4.937064 5.689254 37 H 8.699838 6.482697 6.813202 6.306012 7.011211 38 H 10.306166 8.250325 8.534681 8.253749 8.806870 39 H 9.006933 7.137744 6.876252 7.026589 7.142753 40 H 7.115702 4.987016 4.558870 4.567108 4.734451 41 H 4.517774 3.892140 2.721474 3.781400 3.656758 42 H 5.433607 6.152780 5.413272 6.115519 6.038221 43 H 4.441313 5.042812 4.676275 5.094426 5.453782 44 H 2.642314 1.086435 2.182589 2.664606 4.135037 45 H 3.274047 1.087406 2.157157 2.844982 4.211324 46 H 6.178741 4.173372 2.770776 2.157402 1.088295 47 H 6.753103 4.686828 3.498804 2.163998 1.088418 48 H 5.816561 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598630 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713988 3.015913 2.496426 3.708662 1.398727 22 C 5.964504 4.393016 3.763987 2.446815 2.417087 23 C 6.305804 5.195765 4.257616 1.427237 2.791573 24 C 5.520897 4.937783 3.753298 2.446975 2.417453 25 C 4.140234 3.760639 2.478907 3.709735 1.398107 26 C 3.835227 6.192168 5.724320 10.263399 6.737373 27 C 4.829023 7.189605 6.533419 10.541573 7.367425 28 C 6.072252 8.468132 7.877781 11.884953 8.743560 29 C 6.522444 8.910951 8.509080 12.905198 9.520550 30 C 5.828074 8.133095 7.910508 12.686971 9.048361 31 C 4.498947 6.780107 6.559995 11.430303 7.715594 32 H 7.054998 8.491521 7.722548 10.091712 8.026197 33 H 5.476286 7.188369 7.020939 11.444598 8.013690 34 H 2.477797 4.222199 3.211615 7.092535 3.809385 35 H 2.117408 4.259053 4.326419 9.774867 5.691086 36 H 3.478919 1.076091 2.207046 6.598471 2.933861 37 H 4.824924 2.719829 2.721746 4.570931 2.155494 38 H 6.851604 5.051566 4.634997 2.666802 3.396735 39 H 6.157435 5.875400 4.619373 2.667673 3.397083 40 H 3.755496 4.031175 2.676363 4.581131 2.144025 41 H 4.849689 7.105762 6.273069 9.809502 6.926051 42 H 7.579714 9.970717 9.581141 13.927792 10.589094 43 H 6.472938 8.681438 8.600561 13.558815 9.809221 44 H 3.045694 4.663168 4.600433 9.538698 5.745197 45 H 2.629421 3.927536 3.453229 7.856553 4.313495 46 H 2.745256 4.784260 4.142028 8.473465 5.015602 47 H 2.699370 4.527231 4.395817 9.380067 5.560173 48 H 3.427709 5.714052 5.375586 10.151008 6.475634 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397344 0.000000 25 C 2.408830 2.782291 2.404397 1.382375 0.000000 26 C 8.015916 9.055271 9.003813 7.891224 6.680171 27 C 8.708988 9.622370 9.375602 8.147224 7.054302 28 C 10.085922 11.003952 10.739463 9.492776 8.420469 29 C 10.820853 11.835736 11.699298 10.512285 9.362620 30 C 10.278494 11.387197 11.411155 10.322167 9.090523 31 C 8.922171 10.050155 10.129321 9.089871 7.830293 32 H 8.945952 9.509484 9.230350 8.339545 7.699712 33 H 8.979014 10.029828 10.218215 9.385241 8.257426 34 H 5.153465 6.031273 5.848693 4.709230 3.525511 35 H 6.801676 8.063664 8.378198 7.512117 6.140202 36 H 2.910886 4.235711 5.266986 5.287554 4.292793 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398984 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384331 2.136880 1.079676 41 H 8.290064 9.091662 8.712551 7.427742 6.432348 42 H 11.895521 12.901777 12.739634 11.533213 10.403160 43 H 10.988169 12.147127 12.256037 11.217120 9.955616 44 H 6.706050 7.876857 8.209118 7.450263 6.202362 45 H 5.305812 6.352965 6.569269 5.800796 4.634837 46 H 6.365127 7.340222 7.213020 6.060454 4.840782 47 H 6.750580 7.895006 8.042830 7.080948 5.780490 48 H 7.781874 8.869207 8.853074 7.736161 6.466591 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385750 1.380329 32 H 5.149621 5.149231 5.730188 6.281025 6.275888 33 H 3.380923 4.288231 4.716002 4.429883 3.545417 34 H 3.182047 3.591198 4.972926 5.854772 5.615181 35 H 2.708617 3.937672 4.875912 4.948124 4.036925 36 H 7.235137 8.258242 9.529979 9.937620 9.111303 37 H 8.324009 9.154099 10.513253 11.133287 10.468578 38 H 10.034921 10.648859 12.031302 12.830923 12.334193 39 H 8.109383 8.183244 9.480709 10.594524 10.544394 40 H 5.853415 6.107299 7.455454 8.452908 8.277070 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400768 3.862819 3.371302 2.159251 1.079847 44 H 2.896232 4.194360 5.172795 5.233394 4.260442 45 H 3.444035 4.433392 5.669204 6.124977 5.452127 46 H 3.360000 3.612944 4.718056 5.485953 5.324527 47 H 3.996494 4.612448 5.524008 5.913597 5.448413 48 H 2.664218 3.039706 3.796369 4.215546 3.950409 31 32 33 34 35 31 C 0.000000 32 H 5.733483 0.000000 33 H 2.923008 4.152120 0.000000 34 H 4.416674 5.373881 5.236180 0.000000 35 H 2.802295 7.008358 4.401452 3.493623 0.000000 36 H 7.761635 9.337899 8.024385 5.258289 5.199079 37 H 9.094292 9.389697 9.049164 5.699784 6.827047 38 H 10.982682 10.326626 10.833250 7.060563 8.936078 39 H 9.384625 8.349539 9.759122 4.970008 8.039358 40 H 7.073579 7.171789 7.730657 2.701197 5.585700 41 H 3.358152 5.069552 4.986172 3.153181 4.414158 42 H 3.376682 6.966395 5.203460 6.903964 5.945640 43 H 2.129215 6.955967 3.776904 6.532769 4.528226 44 H 2.969387 5.152375 2.546132 3.532448 2.452458 45 H 4.131318 4.677435 3.708982 2.391550 3.254601 46 H 4.352971 7.437631 6.384547 2.558647 3.053945 47 H 4.501067 8.581887 6.690658 3.844833 2.509812 48 H 3.199775 7.601567 5.768432 3.657289 2.478300 36 37 38 39 40 36 H 0.000000 37 H 2.266485 0.000000 38 H 4.687847 2.450182 0.000000 39 H 6.302272 4.943056 4.290438 0.000000 40 H 4.766389 4.285163 4.942096 2.466783 0.000000 41 H 8.179013 8.846186 10.141888 7.359680 5.433480 42 H 10.992791 12.211372 13.901716 11.576812 9.474464 43 H 9.606770 11.093486 13.060345 11.493219 9.188449 44 H 5.523686 6.714032 8.682939 7.989996 5.784070 45 H 4.824717 5.494423 7.201989 6.325293 4.279334 46 H 5.801813 6.805595 8.361158 6.284927 3.967208 47 H 5.430295 6.940069 8.820099 7.494091 5.126270 48 H 6.718567 8.074002 9.858514 7.989564 5.623322 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653854 6.242866 4.712688 0.000000 45 H 4.477378 7.181870 6.118685 1.767529 0.000000 46 H 3.373981 6.437826 6.188005 4.650858 4.329036 47 H 4.722753 6.817268 6.074884 4.768519 4.904860 48 H 3.317559 5.104878 4.705936 4.427622 4.775499 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390042 0.0703935 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4044082537 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3645631068 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000003 -0.000006 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1511. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 2941 2489. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1511. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3010 1522. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000044 0.000004313 0.000001456 2 9 0.000002396 0.000003529 0.000001628 3 9 -0.000001748 -0.000001427 -0.000000810 4 8 -0.000000782 -0.000000959 -0.000000444 5 7 0.000003677 -0.000000864 0.000000297 6 7 0.000003664 -0.000002925 -0.000000281 7 7 0.000005722 -0.000002343 0.000000241 8 7 -0.000001183 0.000000851 0.000000118 9 7 -0.000003270 -0.000006305 -0.000002746 10 6 0.000004881 -0.000003609 -0.000000363 11 6 0.000005068 -0.000000575 0.000000653 12 6 0.000002437 0.000000422 0.000000591 13 6 0.000000304 0.000000735 0.000000266 14 6 -0.000000811 0.000002545 0.000000735 15 6 -0.000003023 0.000002776 0.000000412 16 6 -0.000000828 0.000002479 0.000000623 17 6 -0.000000307 0.000002938 0.000000919 18 6 -0.000001018 0.000001091 0.000000311 19 6 -0.000002690 -0.000005162 -0.000002062 20 6 -0.000001487 -0.000000435 -0.000000408 21 6 -0.000000949 -0.000000373 -0.000000401 22 6 -0.000001532 -0.000001822 -0.000000859 23 6 -0.000002486 -0.000003442 -0.000001668 24 6 -0.000002911 -0.000003561 -0.000001899 25 6 -0.000002512 -0.000002036 -0.000001113 26 6 0.000000286 0.000000893 0.000000315 27 6 -0.000000786 -0.000000367 -0.000000241 28 6 -0.000000742 -0.000000191 -0.000000175 29 6 0.000000289 0.000001241 0.000000465 30 6 0.000001336 0.000002494 0.000001118 31 6 0.000001369 0.000002265 0.000001027 32 1 0.000005158 -0.000005166 -0.000000831 33 1 0.000005443 0.000000778 0.000001245 34 1 -0.000001006 -0.000000916 -0.000000507 35 1 -0.000000006 0.000003795 0.000001301 36 1 -0.000000116 0.000003482 0.000001161 37 1 -0.000000154 0.000000831 0.000000250 38 1 -0.000000986 -0.000001847 -0.000000786 39 1 -0.000003655 -0.000004827 -0.000002275 40 1 -0.000002859 -0.000002117 -0.000001219 41 1 -0.000001572 -0.000001504 -0.000000794 42 1 0.000000273 0.000001338 0.000000499 43 1 0.000002185 0.000003634 0.000001624 44 1 0.000003188 0.000001841 0.000001194 45 1 0.000002381 -0.000000002 0.000000430 46 1 -0.000003816 0.000001499 -0.000000170 47 1 -0.000003770 0.000004056 0.000000708 48 1 -0.000003095 0.000002950 0.000000464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006305 RMS 0.000002236 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 0.000000048 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 91 DE= 3.05D-11 DEPred=-2.53D-12 R=-1.21D+01 Trust test=-1.21D+01 RLast= 4.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00208 0.00267 0.00297 0.00348 0.00612 Eigenvalues --- 0.00858 0.01143 0.01383 0.01690 0.01792 Eigenvalues --- 0.01839 0.01886 0.01927 0.02110 0.02123 Eigenvalues --- 0.02183 0.02193 0.02227 0.02234 0.02242 Eigenvalues --- 0.02249 0.02257 0.02269 0.02281 0.02288 Eigenvalues --- 0.02299 0.02311 0.02321 0.02327 0.02535 Eigenvalues --- 0.02644 0.02743 0.02960 0.03873 0.04609 Eigenvalues --- 0.04982 0.05120 0.05377 0.05450 0.05623 Eigenvalues --- 0.05704 0.05900 0.06106 0.06510 0.06849 Eigenvalues --- 0.07515 0.08063 0.08292 0.09629 0.12811 Eigenvalues --- 0.15406 0.15553 0.15859 0.15904 0.15985 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16009 Eigenvalues --- 0.16048 0.16075 0.16232 0.16912 0.17393 Eigenvalues --- 0.19053 0.19341 0.20781 0.22053 0.22157 Eigenvalues --- 0.22835 0.22916 0.23190 0.23903 0.23943 Eigenvalues --- 0.24449 0.24610 0.24748 0.24986 0.25005 Eigenvalues --- 0.25348 0.25576 0.25796 0.26187 0.27125 Eigenvalues --- 0.29517 0.29881 0.30891 0.31665 0.32291 Eigenvalues --- 0.33466 0.34301 0.34734 0.34954 0.35038 Eigenvalues --- 0.35101 0.35189 0.35321 0.35841 0.35947 Eigenvalues --- 0.35958 0.35989 0.36024 0.36096 0.36165 Eigenvalues --- 0.36402 0.36485 0.36596 0.36866 0.38107 Eigenvalues --- 0.39361 0.40822 0.41603 0.42506 0.42917 Eigenvalues --- 0.43249 0.43889 0.46104 0.46260 0.46742 Eigenvalues --- 0.47176 0.47476 0.47604 0.48149 0.48339 Eigenvalues --- 0.48829 0.49357 0.50263 0.52193 0.52871 Eigenvalues --- 0.53314 0.53760 0.54802 0.55844 0.60241 Eigenvalues --- 0.63664 0.67291 1.28776 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-5.79871818D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07565466D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005143 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 -0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 -0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 -0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 -0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 -0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 -0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 -0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 -0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 -0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 -0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 -0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 -0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 -0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 -0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 -0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85595 0.00000 0.00000 0.00000 0.00000 1.85596 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12652 0.00000 0.00000 0.00000 0.00000 2.12652 A5 2.23828 -0.00000 0.00000 -0.00000 -0.00000 2.23828 A6 1.78433 -0.00000 0.00000 -0.00000 -0.00000 1.78433 A7 1.78512 0.00000 0.00000 0.00000 0.00000 1.78512 A8 1.95843 0.00000 0.00000 -0.00000 -0.00000 1.95843 A9 2.01205 0.00000 0.00000 -0.00000 -0.00000 2.01205 A10 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A11 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A12 1.92748 -0.00000 0.00000 -0.00000 -0.00000 1.92748 A13 2.13866 -0.00000 0.00000 -0.00000 -0.00000 2.13866 A14 2.21698 0.00000 0.00000 0.00000 0.00000 2.21698 A15 1.97194 0.00000 0.00000 0.00000 0.00000 1.97194 A16 1.87898 -0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.88470 -0.00000 0.00000 0.00000 0.00000 1.88470 A18 1.93174 -0.00000 0.00000 -0.00000 -0.00000 1.93174 A19 1.89592 -0.00000 0.00000 0.00000 0.00000 1.89592 A20 1.89888 0.00000 0.00000 -0.00000 -0.00000 1.89888 A21 1.91452 0.00000 0.00000 0.00000 0.00000 1.91452 A22 1.92787 0.00000 0.00000 0.00000 0.00000 1.92787 A23 1.86674 -0.00000 0.00000 0.00000 0.00000 1.86674 A24 1.90099 -0.00000 0.00000 -0.00000 -0.00000 1.90099 A25 1.93940 0.00000 0.00000 -0.00000 -0.00000 1.93940 A26 1.91438 0.00000 0.00000 -0.00000 -0.00000 1.91438 A27 1.94144 0.00000 0.00000 0.00000 0.00000 1.94144 A28 1.91691 -0.00000 0.00000 -0.00000 -0.00000 1.91691 A29 1.87947 -0.00000 0.00000 -0.00000 -0.00000 1.87947 A30 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A31 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A32 1.89700 0.00000 0.00000 0.00000 0.00000 1.89700 A33 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A34 1.92685 0.00000 0.00000 -0.00000 -0.00000 1.92685 A35 1.92851 0.00000 0.00000 -0.00000 -0.00000 1.92851 A36 1.89886 -0.00000 0.00000 -0.00000 -0.00000 1.89886 A37 1.89673 -0.00000 0.00000 -0.00000 -0.00000 1.89673 A38 1.89439 -0.00000 0.00000 0.00000 0.00000 1.89439 A39 1.98566 -0.00000 0.00000 0.00000 0.00000 1.98566 A40 2.14988 0.00000 0.00000 0.00000 0.00000 2.14989 A41 2.14761 -0.00000 0.00000 -0.00000 -0.00000 2.14761 A42 1.92937 0.00000 0.00000 -0.00000 -0.00000 1.92937 A43 2.10588 0.00000 0.00000 0.00000 0.00000 2.10589 A44 2.24780 -0.00000 0.00000 -0.00000 -0.00000 2.24779 A45 1.98937 -0.00000 0.00000 0.00000 0.00000 1.98937 A46 2.08545 0.00000 0.00000 -0.00000 -0.00000 2.08545 A47 2.20833 0.00000 0.00000 -0.00000 -0.00000 2.20833 A48 2.11579 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A49 2.09186 -0.00000 0.00000 -0.00000 -0.00000 2.09186 A50 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 A51 2.10838 0.00000 0.00000 -0.00000 -0.00000 2.10838 A52 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09832 A53 2.07639 -0.00000 0.00000 0.00000 0.00000 2.07639 A54 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A55 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A56 2.09266 -0.00000 0.00000 -0.00000 -0.00000 2.09266 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09549 0.00000 0.00000 -0.00000 -0.00000 2.09549 A59 2.09396 -0.00000 0.00000 0.00000 0.00000 2.09396 A60 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A61 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A62 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A63 2.10810 0.00000 0.00000 -0.00000 -0.00000 2.10810 A64 2.08179 0.00000 0.00000 -0.00000 -0.00000 2.08179 A65 2.09327 -0.00000 0.00000 0.00000 0.00000 2.09327 A66 2.10319 0.00000 0.00000 0.00000 0.00000 2.10319 A67 2.13501 -0.00000 0.00000 0.00000 0.00000 2.13501 A68 2.04497 0.00000 0.00000 -0.00000 -0.00000 2.04497 A69 2.08945 -0.00000 0.00000 0.00000 0.00000 2.08945 A70 2.09013 0.00000 0.00000 -0.00000 -0.00000 2.09013 A71 2.10361 0.00000 0.00000 0.00000 0.00000 2.10361 A72 2.06888 0.00000 0.00000 0.00000 0.00000 2.06888 A73 2.07449 -0.00000 0.00000 0.00000 0.00000 2.07449 A74 2.13982 -0.00000 0.00000 -0.00000 -0.00000 2.13982 A75 2.06295 -0.00000 0.00000 0.00000 0.00000 2.06295 A76 2.09924 0.00000 0.00000 -0.00000 -0.00000 2.09924 A77 2.12099 0.00000 0.00000 0.00000 0.00000 2.12099 A78 2.07770 -0.00000 0.00000 -0.00000 -0.00000 2.07770 A79 2.12204 0.00000 0.00000 0.00000 0.00000 2.12204 A80 2.08344 0.00000 0.00000 0.00000 0.00000 2.08344 A81 2.07417 -0.00000 0.00000 0.00000 0.00000 2.07417 A82 2.05734 -0.00000 0.00000 -0.00000 -0.00000 2.05734 A83 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A84 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00036 0.00000 0.00000 0.00000 0.00000 0.00037 D2 3.13328 0.00000 0.00000 0.00001 0.00001 3.13329 D3 0.00539 -0.00000 0.00000 -0.00000 -0.00000 0.00539 D4 -3.11981 -0.00000 0.00000 0.00001 0.00001 -3.11980 D5 1.23305 -0.00000 0.00000 0.00001 0.00001 1.23306 D6 -0.86260 0.00000 0.00000 0.00001 0.00001 -0.86259 D7 -2.94506 -0.00000 0.00000 0.00001 0.00001 -2.94505 D8 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D9 3.07635 0.00000 0.00000 0.00000 0.00000 3.07635 D10 -0.00823 -0.00000 0.00000 -0.00000 -0.00000 -0.00823 D11 -3.13780 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0.00000 0.00000 0.00000 0.00000 -0.01043 D103 -0.00195 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D104 3.13706 -0.00000 0.00000 -0.00000 -0.00000 3.13706 D105 0.02911 -0.00000 0.00000 -0.00000 -0.00000 0.02911 D106 -3.13400 -0.00000 0.00000 -0.00000 -0.00000 -3.13400 D107 -3.11849 -0.00000 0.00000 0.00000 0.00000 -3.11849 D108 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D109 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D110 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D111 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D112 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D113 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13831 D114 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 D115 0.00455 0.00000 0.00000 0.00000 0.00000 0.00455 D116 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D117 -0.00481 0.00000 0.00000 0.00000 0.00000 -0.00481 D118 3.13356 0.00000 0.00000 -0.00000 -0.00000 3.13355 D119 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12212 -0.00000 0.00000 -0.00000 -0.00000 3.12212 D122 0.00185 -0.00000 0.00000 -0.00000 -0.00000 0.00185 D123 -0.01631 0.00000 0.00000 0.00000 0.00000 -0.01631 D124 -3.13658 -0.00000 0.00000 -0.00000 -0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000322 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-3.110123D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901829 8.101492 6.704207 2 9 0 -1.704635 11.027349 3.033232 3 9 0 2.317942 9.179453 -0.077761 4 8 0 1.178732 8.316918 4.486457 5 7 0 1.080381 11.284870 4.982752 6 7 0 2.362968 11.070303 5.339881 7 7 0 2.165353 13.019823 4.214709 8 7 0 -0.479051 7.325819 6.511558 9 7 0 3.573580 4.012736 12.031483 10 6 0 2.969480 12.137833 4.858375 11 6 0 0.983811 12.443678 4.310756 12 6 0 0.046612 10.313053 5.239230 13 6 0 0.063799 9.133624 4.237090 14 6 0 -1.256560 8.316966 4.394166 15 6 0 -1.258372 7.086934 3.485870 16 6 0 -1.425889 7.893478 5.822666 17 6 0 -2.170071 7.374678 8.070934 18 6 0 -0.876426 7.028217 7.795200 19 6 0 2.818870 4.523960 11.315280 20 6 0 0.069653 6.386334 8.713028 21 6 0 -0.205968 6.278624 10.080093 22 6 0 0.689061 5.667175 10.935965 23 6 0 1.889057 5.153198 10.434079 24 6 0 2.177835 5.258720 9.070978 25 6 0 1.273008 5.869891 8.223206 26 6 0 0.190199 9.631058 2.809689 27 6 0 1.219925 9.176789 1.992229 28 6 0 1.314271 9.633885 0.690926 29 6 0 0.417212 10.536732 0.151823 30 6 0 -0.612059 11.000276 0.959343 31 6 0 -0.703515 10.541391 2.257945 32 1 0 4.029029 12.287974 4.982899 33 1 0 0.047238 12.817216 3.931544 34 1 0 1.001549 7.861368 5.326698 35 1 0 -2.084778 8.971383 4.123429 36 1 0 -2.727140 7.231319 8.980382 37 1 0 -1.121287 6.686854 10.484327 38 1 0 0.469793 5.590386 11.990857 39 1 0 3.104829 4.860865 8.684462 40 1 0 1.489979 5.946520 7.168336 41 1 0 1.939337 8.473092 2.379006 42 1 0 0.526717 10.868998 -0.869543 43 1 0 -1.338844 11.711806 0.596607 44 1 0 -0.907950 10.830794 5.206115 45 1 0 0.197105 9.919356 6.241630 46 1 0 -0.405991 6.452277 3.720482 47 1 0 -2.172307 6.512821 3.626474 48 1 0 -1.194009 7.384727 2.440862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844582 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649280 4.215698 4.782662 0.000000 5 N 5.381012 3.409289 5.618997 3.010767 0.000000 6 N 6.196234 4.676309 5.738309 3.116389 1.348558 7 N 7.487584 4.510282 5.761686 4.812961 2.185662 8 N 2.551202 5.225144 7.394474 2.798491 4.521411 9 N 9.328919 12.571112 13.225180 9.010477 10.429985 10 C 7.360123 5.139228 5.791541 4.236094 2.076466 11 C 6.299317 3.296330 5.629756 4.135096 1.343035 12 C 3.966165 2.905772 5.891891 2.415143 1.441834 13 C 3.993359 2.857066 4.868387 1.404375 2.493453 14 C 2.844227 3.065793 5.789566 2.437040 3.823111 15 C 3.753395 3.991353 5.465173 2.907492 5.033198 16 C 1.731700 4.204734 7.105282 2.957838 4.299811 17 C 1.712212 6.239958 9.476324 4.995075 5.949110 18 C 2.538590 6.273382 8.764435 4.102707 5.464251 19 C 8.172339 11.460736 12.317707 7.981816 9.425134 20 C 3.975781 7.546336 9.493908 4.777144 6.239565 21 C 4.689042 8.628710 10.861258 6.112348 7.259481 22 C 6.060377 9.844513 11.674395 6.989783 8.194655 23 C 6.749591 10.109046 11.264700 6.774060 8.244290 24 C 6.283784 9.208965 9.954456 5.600769 7.364270 25 C 4.971586 7.899466 8.997285 4.467675 6.313449 26 C 5.202642 2.364317 3.615052 2.348555 2.872232 27 C 6.351996 3.614043 2.343183 2.638607 3.661517 28 C 7.502219 4.067178 1.343407 4.019805 4.604371 29 C 7.738227 3.611850 2.346847 4.929152 4.933293 30 C 6.830041 2.344242 3.602206 4.779945 4.374148 31 C 5.527652 1.356269 4.054578 3.668433 3.340602 32 H 8.278063 6.185893 6.180696 4.913241 3.114602 33 H 6.214717 2.660760 5.870600 4.673424 2.126148 34 H 4.146270 4.754667 5.716504 0.972072 3.441638 35 H 2.843361 2.357973 6.089107 3.348225 4.013588 36 H 2.443090 7.129092 10.549788 6.052249 6.849053 37 H 4.411444 8.642859 11.384158 6.627340 7.500427 38 H 6.754417 10.701763 12.725902 8.015770 9.050607 39 H 7.106548 9.648465 9.800304 5.768657 7.685629 40 H 4.913991 7.288310 7.977675 3.592789 5.782951 41 H 6.502487 4.497863 2.584180 2.245943 3.927263 42 H 8.762175 4.498407 2.586498 5.968667 5.893120 43 H 7.264989 2.557231 4.498852 5.744075 5.027245 44 H 3.697151 2.322662 6.407234 3.345403 2.051715 45 H 3.622430 3.890768 6.706721 2.571387 2.056593 46 H 4.225131 4.805213 5.411464 2.564167 5.211197 47 H 3.539565 4.577294 6.402704 3.901769 5.932278 48 H 4.648281 3.725632 4.679562 3.268537 5.181232 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844694 6.685063 0.000000 9 N 9.800632 12.008859 7.607228 0.000000 10 C 1.318834 1.356036 6.146613 10.855211 0.000000 11 C 2.201665 1.318032 5.759859 11.721660 2.082381 12 C 2.439070 3.586825 3.289180 9.913032 3.466702 13 C 3.202039 4.418096 2.955681 9.964669 4.225428 14 C 4.645021 5.818810 2.463786 10.009259 5.716111 15 C 5.693741 6.888561 3.133559 10.287175 6.728304 16 C 4.967971 6.462349 1.301273 8.865905 6.185763 17 C 6.454823 8.095310 2.300781 7.744555 7.708642 18 C 5.732427 7.613913 1.376303 6.844105 7.037336 19 C 8.875125 11.091658 6.465481 1.159261 9.984255 20 C 6.211037 8.284323 2.455642 5.378069 7.506469 21 C 7.213129 9.244980 3.729026 4.819456 8.466412 22 C 7.956878 10.070559 4.867337 3.501111 9.165523 23 C 7.822250 10.031984 5.070937 2.586498 9.002273 24 C 6.908680 9.155230 4.228780 3.502166 8.105241 25 C 6.045318 8.245354 2.849417 4.821269 7.313494 26 C 3.632385 4.166418 4.412012 11.316108 4.266782 27 C 4.012320 4.538961 5.170777 11.532292 4.476998 28 C 4.977534 4.960440 6.513289 12.857295 5.135864 29 C 5.566562 5.072355 7.180492 13.915872 5.588312 30 C 5.295734 4.731807 6.659310 13.745456 5.415155 31 C 4.379657 4.266375 5.336994 12.507555 4.775118 32 H 2.094258 2.144530 6.876232 10.879777 1.077355 33 H 3.224549 2.146541 6.090065 12.472488 3.140075 34 H 3.485814 5.403760 1.970503 8.147481 4.730774 35 H 5.066326 5.870418 3.315026 10.915242 6.009332 36 H 7.341678 8.952927 3.340348 7.705036 8.574164 37 H 7.603945 9.498242 4.074757 5.620176 8.837357 38 H 8.823212 10.887604 5.825354 3.481972 9.999489 39 H 7.091806 9.350397 4.862275 3.484479 8.222623 40 H 5.509856 7.694912 2.492169 5.633038 6.771794 41 H 3.961282 4.908529 4.923700 10.758060 4.542993 42 H 6.478371 5.758542 8.249021 14.924081 6.355005 43 H 6.050916 5.203938 7.413688 14.634343 6.075016 44 H 3.282402 3.901272 3.764702 10.637466 4.106548 45 H 2.613196 4.194676 2.693785 8.933708 3.810655 46 H 5.622789 7.070271 2.925495 9.532109 6.709258 47 H 6.653956 7.842347 3.442643 10.483789 7.719865 48 H 5.885564 6.796039 4.133424 11.228546 6.765428 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436322 1.547783 0.000000 14 C 4.696379 2.529180 1.560433 0.000000 15 C 5.865367 3.896806 2.549786 1.529047 0.000000 16 C 5.366269 2.891885 2.504233 1.499542 2.477739 17 C 7.055543 4.643951 4.773095 3.903977 4.683675 18 C 6.702914 4.263230 4.239919 3.656830 4.326622 19 C 10.730924 8.838404 8.884829 8.882445 9.191974 20 C 7.543679 5.242797 5.251824 4.913120 5.438536 21 C 8.526940 6.306692 6.508801 6.130934 6.726418 22 C 9.481628 7.379005 7.568497 7.321337 7.830206 23 C 9.563768 7.550177 7.588020 7.508987 7.869133 24 C 8.701094 6.691090 6.546030 6.559002 6.807593 25 C 7.655428 5.490888 5.291811 5.200811 5.507398 26 C 3.285400 2.527529 1.516868 2.516052 3.004687 27 C 4.012964 3.634662 2.525448 3.555499 3.569371 28 C 4.594270 4.770251 3.793312 4.696535 4.573529 29 C 4.610228 5.105789 4.333937 5.072114 5.081786 30 C 3.982736 4.384467 3.832074 4.406080 4.702690 31 C 3.267996 3.082675 2.547075 3.133267 3.707956 32 H 3.122399 4.452602 5.121445 6.637241 7.566275 33 H 1.077265 2.825044 3.696279 4.708095 5.894011 34 H 4.693615 2.632549 1.919702 2.485205 3.015898 35 H 4.637690 2.754617 2.157690 1.089726 2.154199 36 H 7.921190 5.584532 5.822966 4.937065 5.689270 37 H 8.699738 6.482619 6.813156 6.305999 7.011224 38 H 10.306103 8.250280 8.534651 8.253741 8.806873 39 H 9.007058 7.137834 6.876297 7.026592 7.142708 40 H 7.115830 4.987120 4.558928 4.567112 4.734399 41 H 4.517770 3.892138 2.721474 3.781402 3.656764 42 H 5.433605 6.152779 5.413272 6.115520 6.038226 43 H 4.441314 5.042812 4.676275 5.094425 5.453783 44 H 2.642314 1.086435 2.182588 2.664605 4.135036 45 H 3.274047 1.087406 2.157157 2.844981 4.211322 46 H 6.178743 4.173372 2.770778 2.157402 1.088295 47 H 6.753103 4.686827 3.498805 2.163998 1.088418 48 H 5.816562 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222943 1.367327 0.000000 19 C 7.716245 6.598629 5.684846 0.000000 20 C 3.586408 2.530903 1.466113 4.218809 0.000000 21 C 4.713984 3.015917 2.496426 3.708662 1.398726 22 C 5.964501 4.393018 3.763986 2.446815 2.417086 23 C 6.305802 5.195763 4.257614 1.427237 2.791572 24 C 5.520898 4.937778 3.753297 2.446975 2.417452 25 C 4.140235 3.760634 2.478906 3.709736 1.398107 26 C 3.835225 6.192159 5.724316 10.263402 6.737371 27 C 4.829023 7.189599 6.533416 10.541571 7.367421 28 C 6.072253 8.468128 7.877777 11.884950 8.743557 29 C 6.522443 8.910945 8.509076 12.905198 9.520547 30 C 5.828072 8.133086 7.910504 12.686976 9.048360 31 C 4.498944 6.780096 6.559991 11.430310 7.715593 32 H 7.054994 8.491483 7.722536 10.091751 8.026199 33 H 5.476280 7.188340 7.020933 11.444631 8.013696 34 H 2.477796 4.222189 3.211609 7.092535 3.809381 35 H 2.117408 4.259054 4.326420 9.774868 5.691086 36 H 3.478919 1.076091 2.207045 6.598467 2.933859 37 H 4.824916 2.719837 2.721744 4.570933 2.155493 38 H 6.851600 5.051571 4.634997 2.666802 3.396735 39 H 6.157437 5.875394 4.619372 2.667672 3.397083 40 H 3.755498 4.031165 2.676360 4.581132 2.144024 41 H 4.849690 7.105758 6.273065 9.809496 6.926046 42 H 7.579713 9.970711 9.581137 13.927792 10.589091 43 H 6.472936 8.681428 8.600557 13.558822 9.809220 44 H 3.045689 4.663140 4.600429 9.538723 5.745204 45 H 2.629415 3.927501 3.453220 7.856581 4.313501 46 H 2.745256 4.784270 4.142022 8.473434 5.015586 47 H 2.699373 4.527255 4.395819 9.380040 5.560164 48 H 3.427709 5.714063 5.375583 10.150983 6.475623 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015893 9.055252 9.003815 7.891247 6.680196 27 C 8.708965 9.622350 9.375599 8.147242 7.054322 28 C 10.085899 11.003931 10.739459 9.492792 8.420487 29 C 10.820831 11.835717 11.699297 10.512304 9.362639 30 C 10.278472 11.387180 11.411158 10.322190 9.090546 31 C 8.922148 10.050138 10.129325 9.089896 7.830319 32 H 8.945885 9.509435 9.230378 8.339648 7.699807 33 H 8.978972 10.029802 10.218240 9.385312 8.257493 34 H 5.153440 6.031252 5.848692 4.709253 3.525539 35 H 6.801671 8.063660 8.378198 7.512122 6.140207 36 H 2.910894 4.235715 5.266982 5.287545 4.292783 37 H 1.080678 2.126284 3.378875 3.862813 3.393044 38 H 2.140407 1.080172 2.151511 3.398985 3.862443 39 H 3.862539 3.399314 2.150517 1.080279 2.141602 40 H 3.385980 3.861934 3.384332 2.136882 1.079676 41 H 8.290040 9.091640 8.712545 7.427757 6.432366 42 H 11.895499 12.901758 12.739632 11.533230 10.403178 43 H 10.988147 12.147110 12.256041 11.217144 9.955639 44 H 6.706019 7.876839 8.209139 7.450319 6.202417 45 H 5.305770 6.352940 6.569292 5.800865 4.634908 46 H 6.365126 7.340213 7.212992 6.060408 4.840737 47 H 6.750596 7.895012 8.042807 7.080899 5.780441 48 H 7.781872 8.869200 8.853052 7.736128 6.466560 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711196 2.385749 1.380329 32 H 5.149627 5.149238 5.730195 6.281033 6.275896 33 H 3.380917 4.288221 4.715992 4.429874 3.545409 34 H 3.182047 3.591198 4.972926 5.854772 5.615181 35 H 2.708617 3.937672 4.875912 4.948123 4.036923 36 H 7.235127 8.258235 9.529974 9.937613 9.111293 37 H 8.323966 9.154058 10.513213 11.133246 10.468536 38 H 10.034891 10.648828 12.031270 12.830893 12.334164 39 H 8.109425 8.183279 9.480741 10.594559 10.544434 40 H 5.853465 6.107344 7.455493 8.452948 8.277113 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396152 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896231 4.194359 5.172794 5.233392 4.260440 45 H 3.444035 4.433393 5.669204 6.124977 5.452127 46 H 3.360005 3.612952 4.718065 5.485960 5.324532 47 H 3.996496 4.612453 5.524013 5.913600 5.448414 48 H 2.664220 3.039709 3.796374 4.215550 3.950412 31 32 33 34 35 31 C 0.000000 32 H 5.733490 0.000000 33 H 2.923002 4.152120 0.000000 34 H 4.416675 5.373888 5.236181 0.000000 35 H 2.802292 7.008359 4.401448 3.493623 0.000000 36 H 7.761623 9.337850 8.024349 5.258278 5.199081 37 H 9.094248 9.389569 9.049075 5.699742 6.827036 38 H 10.982653 10.326534 10.833196 7.060533 8.936072 39 H 9.384668 8.349711 9.759232 4.970049 8.039366 40 H 7.073627 7.171956 7.730769 2.701266 5.585709 41 H 3.358151 5.069556 4.986163 3.153180 4.414159 42 H 3.376682 6.966403 5.203450 6.903964 5.945639 43 H 2.129215 6.955975 3.776899 6.532769 4.528224 44 H 2.969386 5.152374 2.546132 3.532452 2.452457 45 H 4.131318 4.677435 3.708982 2.391557 3.254600 46 H 4.352975 7.437638 6.384545 2.558640 3.053945 47 H 4.501067 8.581892 6.690654 3.844829 2.509811 48 H 3.199777 7.601573 5.768428 3.657282 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266508 0.000000 38 H 4.687856 2.450185 0.000000 39 H 6.302261 4.943057 4.290438 0.000000 40 H 4.766374 4.285162 4.942097 2.466785 0.000000 41 H 8.179008 8.846146 10.141855 7.359711 5.433523 42 H 10.992785 12.211332 13.901686 11.576846 9.474501 43 H 9.606759 11.093443 13.060317 11.493261 9.188492 44 H 5.523655 6.713961 8.682901 7.990078 5.784160 45 H 4.824678 5.494334 7.201940 6.325395 4.279455 46 H 5.801826 6.805607 8.361157 6.284868 3.967139 47 H 5.430323 6.940107 8.820118 7.494023 5.126190 48 H 6.718582 8.074011 9.858513 7.989520 5.623276 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653853 6.242864 4.712687 0.000000 45 H 4.477378 7.181870 6.118685 1.767529 0.000000 46 H 3.373991 6.437833 6.188009 4.650858 4.329035 47 H 4.722760 6.817271 6.074883 4.768517 4.904859 48 H 3.317562 5.104882 4.705939 4.427621 4.775497 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390045 0.0703933 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4045657491 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3647205984 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000023 0.000018 -0.000024 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 542 175. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2406 1383. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000079 0.000004369 0.000001534 2 9 0.000002415 0.000003570 0.000001627 3 9 -0.000001687 -0.000001467 -0.000000866 4 8 -0.000000623 -0.000001009 -0.000000454 5 7 0.000003703 -0.000000981 0.000000280 6 7 0.000003548 -0.000002802 -0.000000256 7 7 0.000006006 -0.000002272 0.000000253 8 7 -0.000001347 0.000000986 0.000000034 9 7 -0.000003334 -0.000006259 -0.000002762 10 6 0.000004840 -0.000003609 -0.000000423 11 6 0.000004980 -0.000000836 0.000000720 12 6 0.000002425 0.000000376 0.000000549 13 6 0.000000044 0.000000833 0.000000237 14 6 -0.000000744 0.000002568 0.000000688 15 6 -0.000003016 0.000002864 0.000000462 16 6 -0.000000463 0.000002219 0.000000861 17 6 -0.000000452 0.000002868 0.000000911 18 6 -0.000000915 0.000001213 0.000000135 19 6 -0.000002785 -0.000005076 -0.000002258 20 6 -0.000001483 -0.000000457 -0.000000452 21 6 -0.000000952 -0.000000433 -0.000000258 22 6 -0.000001410 -0.000001937 -0.000000964 23 6 -0.000002424 -0.000003476 -0.000001612 24 6 -0.000002915 -0.000003526 -0.000001661 25 6 -0.000002430 -0.000002054 -0.000001133 26 6 0.000000364 0.000000822 0.000000440 27 6 -0.000000663 -0.000000445 -0.000000271 28 6 -0.000000928 -0.000000091 -0.000000102 29 6 0.000000406 0.000001192 0.000000413 30 6 0.000001368 0.000002500 0.000001090 31 6 0.000001214 0.000002371 0.000000995 32 1 0.000005158 -0.000005149 -0.000000859 33 1 0.000005374 0.000000879 0.000001265 34 1 -0.000001045 -0.000000961 -0.000000490 35 1 -0.000000056 0.000003798 0.000001292 36 1 -0.000000156 0.000003499 0.000001185 37 1 -0.000000196 0.000000760 0.000000262 38 1 -0.000001035 -0.000001865 -0.000000809 39 1 -0.000003660 -0.000004761 -0.000002291 40 1 -0.000002825 -0.000002064 -0.000001223 41 1 -0.000001592 -0.000001498 -0.000000812 42 1 0.000000257 0.000001333 0.000000524 43 1 0.000002183 0.000003634 0.000001635 44 1 0.000003159 0.000001882 0.000001197 45 1 0.000002433 -0.000000018 0.000000394 46 1 -0.000003800 0.000001505 -0.000000156 47 1 -0.000003768 0.000004059 0.000000714 48 1 -0.000003092 0.000002942 0.000000416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006259 RMS 0.000002236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000055 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 92 DE= -1.64D-11 DEPred=-3.11D-11 R= 5.26D-01 Trust test= 5.26D-01 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00204 0.00235 0.00292 0.00341 0.00614 Eigenvalues --- 0.00860 0.01142 0.01386 0.01691 0.01792 Eigenvalues --- 0.01839 0.01889 0.01927 0.02109 0.02123 Eigenvalues --- 0.02183 0.02193 0.02227 0.02237 0.02242 Eigenvalues --- 0.02249 0.02257 0.02269 0.02281 0.02290 Eigenvalues --- 0.02299 0.02312 0.02321 0.02326 0.02541 Eigenvalues --- 0.02656 0.02743 0.02955 0.03880 0.04621 Eigenvalues --- 0.04980 0.05158 0.05377 0.05459 0.05623 Eigenvalues --- 0.05705 0.05887 0.06140 0.06511 0.06906 Eigenvalues --- 0.07520 0.08164 0.08387 0.09629 0.12817 Eigenvalues --- 0.15428 0.15578 0.15866 0.15905 0.15984 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16010 Eigenvalues --- 0.16050 0.16080 0.16226 0.16935 0.17393 Eigenvalues --- 0.19045 0.19347 0.20697 0.22053 0.22169 Eigenvalues --- 0.22849 0.22908 0.23176 0.23897 0.23943 Eigenvalues --- 0.24408 0.24609 0.24737 0.24984 0.25006 Eigenvalues --- 0.25347 0.25578 0.25806 0.26228 0.27121 Eigenvalues --- 0.29537 0.29906 0.30927 0.31740 0.32331 Eigenvalues --- 0.33443 0.34273 0.34760 0.34955 0.35034 Eigenvalues --- 0.35101 0.35200 0.35326 0.35842 0.35947 Eigenvalues --- 0.35958 0.35989 0.36024 0.36099 0.36163 Eigenvalues --- 0.36404 0.36484 0.36592 0.36859 0.38119 Eigenvalues --- 0.39362 0.40772 0.41600 0.42512 0.42923 Eigenvalues --- 0.43296 0.43958 0.46107 0.46252 0.46773 Eigenvalues --- 0.47190 0.47461 0.47608 0.48156 0.48350 Eigenvalues --- 0.48831 0.49353 0.50323 0.52150 0.52839 Eigenvalues --- 0.53314 0.53749 0.54829 0.55875 0.60238 Eigenvalues --- 0.63766 0.67282 1.28813 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-6.42380034D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52422 0.47578 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002503 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 -0.00000 -0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 -0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65388 R6 1.83695 0.00000 -0.00000 0.00000 -0.00000 1.83695 R7 2.54841 0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 -0.00000 -0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 -0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 -0.00000 -0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 -0.00000 0.00000 -0.00000 0.00000 2.60084 R15 2.19069 -0.00000 -0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 0.00000 0.00000 -0.00000 0.00000 2.03574 R18 2.92489 -0.00000 -0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 -0.00000 -0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 -0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 -0.00000 -0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 -0.00000 0.00000 -0.00000 0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 0.00000 -0.00000 0.00000 -0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.391887D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901836 8.101483 6.704206 2 9 0 -1.704629 11.027360 3.033238 3 9 0 2.317928 9.179440 -0.077768 4 8 0 1.178728 8.316912 4.486453 5 7 0 1.080392 11.284863 4.982750 6 7 0 2.362979 11.070290 5.339878 7 7 0 2.165373 13.019810 4.214703 8 7 0 -0.479053 7.325825 6.511561 9 7 0 3.573588 4.012756 12.031489 10 6 0 2.969496 12.137815 4.858369 11 6 0 0.983828 12.443672 4.310753 12 6 0 0.046619 10.313052 5.239230 13 6 0 0.063798 9.133624 4.237089 14 6 0 -1.256564 8.316972 4.394169 15 6 0 -1.258383 7.086941 3.485871 16 6 0 -1.425892 7.893481 5.822668 17 6 0 -2.170078 7.374667 8.070932 18 6 0 -0.876430 7.028215 7.795201 19 6 0 2.818876 4.523976 11.315284 20 6 0 0.069651 6.386335 8.713029 21 6 0 -0.205990 6.278586 10.080087 22 6 0 0.689042 5.667141 10.935960 23 6 0 1.889060 5.153208 10.434083 24 6 0 2.177857 5.258769 9.070989 25 6 0 1.273028 5.869935 8.223215 26 6 0 0.190196 9.631058 2.809689 27 6 0 1.219917 9.176783 1.992226 28 6 0 1.314262 9.633878 0.690922 29 6 0 0.417206 10.536730 0.151822 30 6 0 -0.612060 11.000280 0.959345 31 6 0 -0.703515 10.541396 2.257947 32 1 0 4.029046 12.287951 4.982891 33 1 0 0.047257 12.817215 3.931544 34 1 0 1.001545 7.861365 5.326695 35 1 0 -2.084780 8.971391 4.123435 36 1 0 -2.727149 7.231304 8.980377 37 1 0 -1.121327 6.686779 10.484317 38 1 0 0.469757 5.590322 11.990846 39 1 0 3.104869 4.860949 8.684479 40 1 0 1.490015 5.946593 7.168351 41 1 0 1.939326 8.473082 2.378999 42 1 0 0.526710 10.868996 -0.869545 43 1 0 -1.338843 11.711814 0.596611 44 1 0 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6.239966 9.476324 4.995079 5.949123 18 C 2.538591 6.273385 8.764435 4.102709 5.464255 19 C 8.172340 11.460732 12.317708 7.981815 9.425121 20 C 3.975781 7.546337 9.493908 4.777146 6.239563 21 C 4.689042 8.628723 10.861268 6.112361 7.259507 22 C 6.060377 9.844522 11.674404 6.989794 8.194673 23 C 6.749592 10.109044 11.264700 6.774060 8.244281 24 C 6.283786 9.208951 9.954448 5.600756 7.364233 25 C 4.971587 7.899452 8.997275 4.467660 6.313412 26 C 5.202646 2.364317 3.615052 2.348555 2.872232 27 C 6.351998 3.614043 2.343183 2.638607 3.661517 28 C 7.502220 4.067178 1.343407 4.019805 4.604372 29 C 7.738230 3.611850 2.346847 4.929152 4.933294 30 C 6.830046 2.344242 3.602206 4.779945 4.374148 31 C 5.527658 1.356269 4.054578 3.668433 3.340602 32 H 8.278078 6.185893 6.180699 4.913239 3.114602 33 H 6.214736 2.660760 5.870599 4.673423 2.126148 34 H 4.146273 4.754666 5.716503 0.972072 3.441636 35 H 2.843361 2.357976 6.089107 3.348225 4.013589 36 H 2.443089 7.129099 10.549788 6.052254 6.849069 37 H 4.411444 8.642885 11.384176 6.627364 7.500479 38 H 6.754416 10.701779 12.725916 8.015787 9.050640 39 H 7.106550 9.648441 9.800287 5.768633 7.685570 40 H 4.913994 7.288285 7.977655 3.592755 5.782885 41 H 6.502488 4.497863 2.584180 2.245943 3.927263 42 H 8.762178 4.498407 2.586498 5.968666 5.893121 43 H 7.264995 2.557231 4.498852 5.744074 5.027246 44 H 3.697167 2.322662 6.407235 3.345404 2.051715 45 H 3.622446 3.890769 6.706721 2.571386 2.056593 46 H 4.225123 4.805214 5.411460 2.564166 5.211196 47 H 3.539552 4.577296 6.402700 3.901769 5.932277 48 H 4.648274 3.725634 4.679558 3.268537 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844688 6.685058 0.000000 9 N 9.800613 12.008839 7.607229 0.000000 10 C 1.318834 1.356036 6.146607 10.855191 0.000000 11 C 2.201665 1.318032 5.759855 11.721645 2.082381 12 C 2.439070 3.586825 3.289176 9.913022 3.466703 13 C 3.202039 4.418095 2.955680 9.964666 4.225427 14 C 4.645021 5.818810 2.463786 10.009260 5.716110 15 C 5.693740 6.888559 3.133563 10.287183 6.728302 16 C 4.967972 6.462351 1.301272 8.865905 6.185764 17 C 6.454835 8.095325 2.300780 7.744556 7.708656 18 C 5.732430 7.613917 1.376304 6.844106 7.037339 19 C 8.875109 11.091641 6.465481 1.159261 9.984237 20 C 6.211034 8.284321 2.455643 5.378069 7.506466 21 C 7.213156 9.245009 3.729029 4.819456 8.466441 22 C 7.956898 10.070580 4.867339 3.501111 9.165545 23 C 7.822237 10.031971 5.070937 2.586498 9.002259 24 C 6.908635 9.155185 4.228778 3.502167 8.105192 25 C 6.045273 8.245311 2.849415 4.821269 7.313448 26 C 3.632386 4.166417 4.412012 11.316106 4.266782 27 C 4.012323 4.538959 5.170777 11.532291 4.476999 28 C 4.977537 4.960439 6.513288 12.857295 5.135866 29 C 5.566565 5.072355 7.180492 13.915871 5.588313 30 C 5.295736 4.731807 6.659310 13.745454 5.415156 31 C 4.379658 4.266374 5.336994 12.507552 4.775119 32 H 2.094259 2.144530 6.876226 10.879753 1.077355 33 H 3.224549 2.146541 6.090062 12.472475 3.140075 34 H 3.485811 5.403756 1.970503 8.147481 4.730771 35 H 5.066327 5.870419 3.315025 10.915242 6.009333 36 H 7.341693 8.952945 3.340348 7.705038 8.574181 37 H 7.604000 9.498301 4.074762 5.620175 8.837416 38 H 8.823249 10.887644 5.825357 3.481972 9.999530 39 H 7.091733 9.350324 4.862272 3.484480 8.222544 40 H 5.509778 7.694838 2.492165 5.633037 6.771714 41 H 3.961284 4.908527 4.923700 10.758061 4.542994 42 H 6.478374 5.758542 8.249021 14.924080 6.355007 43 H 6.050918 5.203938 7.413688 14.634339 6.075018 44 H 3.282401 3.901273 3.764699 10.637456 4.106548 45 H 2.613194 4.194676 2.693780 8.933697 3.810655 46 H 5.622787 7.070268 2.925500 9.532119 6.709256 47 H 6.653955 7.842345 3.442648 10.483800 7.719864 48 H 5.885564 6.796037 4.133428 11.228554 6.765426 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436320 1.547783 0.000000 14 C 4.696378 2.529180 1.560433 0.000000 15 C 5.865365 3.896805 2.549785 1.529047 0.000000 16 C 5.366272 2.891887 2.504234 1.499542 2.477738 17 C 7.055557 4.643963 4.773100 3.903977 4.683669 18 C 6.702918 4.263233 4.239921 3.656831 4.326622 19 C 10.730910 8.838395 8.884827 8.882447 9.191982 20 C 7.543678 5.242796 5.251825 4.913121 5.438539 21 C 8.526967 6.306713 6.508814 6.130938 6.726415 22 C 9.481647 7.379019 7.568507 7.321340 7.830206 23 C 9.563758 7.550170 7.588018 7.508989 7.869140 24 C 8.701056 6.691063 6.546017 6.559001 6.807606 25 C 7.655391 5.490859 5.291796 5.200810 5.507411 26 C 3.285398 2.527529 1.516868 2.516052 3.004686 27 C 4.012963 3.634663 2.525448 3.555498 3.569368 28 C 4.594269 4.770252 3.793312 4.696534 4.573526 29 C 4.610228 5.105790 4.333937 5.072114 5.081784 30 C 3.982735 4.384468 3.832074 4.406080 4.702690 31 C 3.267995 3.082676 2.547075 3.133268 3.707956 32 H 3.122398 4.452602 5.121445 6.637240 7.566273 33 H 1.077265 2.825045 3.696279 4.708096 5.894011 34 H 4.693612 2.632547 1.919702 2.485205 3.015898 35 H 4.637691 2.754617 2.157689 1.089726 2.154199 36 H 7.921207 5.584545 5.822971 4.937064 5.689263 37 H 8.699792 6.482660 6.813180 6.306007 7.011216 38 H 10.306139 8.250306 8.534667 8.253745 8.806869 39 H 9.006996 7.137791 6.876274 7.026589 7.142726 40 H 7.115765 4.987069 4.558898 4.567108 4.734421 41 H 4.517768 3.892139 2.721474 3.781401 3.656761 42 H 5.433604 6.152780 5.413272 6.115519 6.038224 43 H 4.441314 5.042812 4.676275 5.094425 5.453783 44 H 2.642315 1.086435 2.182589 2.664606 4.135037 45 H 3.274047 1.087406 2.157157 2.844981 4.211322 46 H 6.178741 4.173372 2.770777 2.157402 1.088295 47 H 6.753102 4.686827 3.498804 2.163998 1.088418 48 H 5.816560 4.236165 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598630 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713986 3.015915 2.496426 3.708662 1.398727 22 C 5.964502 4.393017 3.763986 2.446815 2.417087 23 C 6.305803 5.195764 4.257615 1.427237 2.791573 24 C 5.520897 4.937781 3.753298 2.446975 2.417452 25 C 4.140234 3.760637 2.478907 3.709736 1.398107 26 C 3.835226 6.192163 5.724318 10.263400 6.737372 27 C 4.829023 7.189601 6.533417 10.541570 7.367422 28 C 6.072252 8.468129 7.877778 11.884950 8.743558 29 C 6.522444 8.910948 8.509078 12.905197 9.520548 30 C 5.828073 8.133091 7.910507 12.686974 9.048361 31 C 4.498946 6.780101 6.559993 11.430307 7.715594 32 H 7.054994 8.491496 7.722539 10.091730 8.026195 33 H 5.476283 7.188355 7.020938 11.444619 8.013696 34 H 2.477796 4.222192 3.211612 7.092534 3.809383 35 H 2.117408 4.259054 4.326420 9.774868 5.691086 36 H 3.478919 1.076091 2.207046 6.598470 2.933860 37 H 4.824920 2.719834 2.721745 4.570932 2.155494 38 H 6.851602 5.051569 4.634997 2.666802 3.396735 39 H 6.157435 5.875397 4.619373 2.667673 3.397083 40 H 3.755496 4.031170 2.676361 4.581131 2.144024 41 H 4.849689 7.105759 6.273066 9.809497 6.926047 42 H 7.579714 9.970714 9.581139 13.927791 10.589092 43 H 6.472937 8.681433 8.600559 13.558819 9.809221 44 H 3.045692 4.663153 4.600432 9.538714 5.745203 45 H 2.629417 3.927515 3.453224 7.856571 4.313500 46 H 2.745255 4.784265 4.142023 8.473444 5.015590 47 H 2.699372 4.527245 4.395818 9.380050 5.560166 48 H 3.427709 5.714058 5.375584 10.150991 6.475626 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015905 9.055262 9.003814 7.891234 6.680183 27 C 8.708976 9.622359 9.375599 8.147231 7.054311 28 C 10.085910 11.003941 10.739459 9.492781 8.420476 29 C 10.820842 11.835727 11.699297 10.512293 9.362628 30 C 10.278484 11.387189 11.411157 10.322177 9.090534 31 C 8.922161 10.050148 10.129324 9.089884 7.830306 32 H 8.945916 9.509458 9.230362 8.339595 7.699758 33 H 8.978998 10.029820 10.218232 9.385279 8.257461 34 H 5.153452 6.031262 5.848692 4.709241 3.525525 35 H 6.801674 8.063663 8.378198 7.512119 6.140204 36 H 2.910890 4.235714 5.266984 5.287550 4.292789 37 H 1.080678 2.126283 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862539 3.399314 2.150517 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290051 9.091649 8.712546 7.427747 6.432355 42 H 11.895510 12.901767 12.739632 11.533219 10.403168 43 H 10.988160 12.147120 12.256040 11.217132 9.955627 44 H 6.706038 7.876852 8.209132 7.450294 6.202391 45 H 5.305793 6.352955 6.569284 5.800833 4.634875 46 H 6.365123 7.340213 7.213000 6.060425 4.840754 47 H 6.750587 7.895007 8.042816 7.080920 5.780462 48 H 7.781871 8.869201 8.853059 7.736140 6.466571 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385750 1.380329 32 H 5.149627 5.149238 5.730197 6.281035 6.275897 33 H 3.380916 4.288220 4.715991 4.429873 3.545408 34 H 3.182047 3.591198 4.972926 5.854771 5.615181 35 H 2.708617 3.937672 4.875912 4.948124 4.036924 36 H 7.235131 8.258238 9.529976 9.937616 9.111298 37 H 8.323989 9.154079 10.513233 11.133268 10.468559 38 H 10.034907 10.648843 12.031285 12.830908 12.334180 39 H 8.109403 8.183259 9.480722 10.594539 10.544413 40 H 5.853438 6.107319 7.455471 8.452926 8.277090 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400768 3.862819 3.371302 2.159251 1.079847 44 H 2.896232 4.194360 5.172795 5.233393 4.260441 45 H 3.444035 4.433393 5.669204 6.124978 5.452127 46 H 3.360004 3.612949 4.718062 5.485957 5.324531 47 H 3.996495 4.612450 5.524010 5.913598 5.448413 48 H 2.664219 3.039706 3.796371 4.215548 3.950411 31 32 33 34 35 31 C 0.000000 32 H 5.733490 0.000000 33 H 2.923002 4.152120 0.000000 34 H 4.416674 5.373884 5.236179 0.000000 35 H 2.802294 7.008360 4.401451 3.493623 0.000000 36 H 7.761628 9.337867 8.024367 5.258282 5.199080 37 H 9.094272 9.389630 9.049126 5.699763 6.827043 38 H 10.982669 10.326578 10.833229 7.060548 8.936076 39 H 9.384646 8.349624 9.759179 4.970028 8.039361 40 H 7.073602 7.171871 7.730713 2.701231 5.585703 41 H 3.358152 5.069557 4.986162 3.153180 4.414159 42 H 3.376682 6.966406 5.203450 6.903963 5.945640 43 H 2.129215 6.955977 3.776898 6.532769 4.528226 44 H 2.969387 5.152374 2.546134 3.532451 2.452458 45 H 4.131318 4.677434 3.708983 2.391554 3.254600 46 H 4.352974 7.437635 6.384544 2.558641 3.053945 47 H 4.501067 8.581890 6.690655 3.844829 2.509811 48 H 3.199776 7.601571 5.768427 3.657283 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266496 0.000000 38 H 4.687852 2.450183 0.000000 39 H 6.302267 4.943056 4.290438 0.000000 40 H 4.766382 4.285162 4.942096 2.466784 0.000000 41 H 8.179009 8.846166 10.141870 7.359692 5.433499 42 H 10.992788 12.211353 13.901701 11.576826 9.474480 43 H 9.606764 11.093467 13.060333 11.493239 9.188469 44 H 5.523668 6.714001 8.682924 7.990040 5.784117 45 H 4.824693 5.494381 7.201968 6.325347 4.279396 46 H 5.801820 6.805598 8.361153 6.284891 3.967168 47 H 5.430312 6.940087 8.820106 7.494053 5.126227 48 H 6.718576 8.074006 9.858511 7.989536 5.623295 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653854 6.242866 4.712688 0.000000 45 H 4.477378 7.181870 6.118685 1.767529 0.000000 46 H 3.373987 6.437831 6.188008 4.650859 4.329035 47 H 4.722756 6.817269 6.074883 4.768519 4.904859 48 H 3.317559 5.104880 4.705939 4.427622 4.775497 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390043 0.0703934 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4045241441 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3646789938 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000017 -0.000008 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1478. Iteration 1 A*A^-1 deviation from orthogonality is 4.41D-15 for 1304 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2543. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3010 1522. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000014 0.000004313 0.000001435 2 9 0.000002407 0.000003536 0.000001628 3 9 -0.000001747 -0.000001434 -0.000000813 4 8 -0.000000776 -0.000000966 -0.000000461 5 7 0.000003674 -0.000000847 0.000000271 6 7 0.000003664 -0.000002915 -0.000000306 7 7 0.000005705 -0.000002303 0.000000236 8 7 -0.000001209 0.000000876 0.000000154 9 7 -0.000003219 -0.000006336 -0.000002699 10 6 0.000004900 -0.000003655 -0.000000341 11 6 0.000005069 -0.000000606 0.000000674 12 6 0.000002394 0.000000428 0.000000597 13 6 0.000000315 0.000000732 0.000000275 14 6 -0.000000817 0.000002534 0.000000737 15 6 -0.000003008 0.000002773 0.000000399 16 6 -0.000000787 0.000002476 0.000000645 17 6 -0.000000273 0.000002897 0.000000918 18 6 -0.000001013 0.000001102 0.000000300 19 6 -0.000002901 -0.000005022 -0.000002258 20 6 -0.000001495 -0.000000427 -0.000000450 21 6 -0.000000920 -0.000000405 -0.000000352 22 6 -0.000001423 -0.000001889 -0.000000894 23 6 -0.000002424 -0.000003474 -0.000001628 24 6 -0.000002916 -0.000003562 -0.000001753 25 6 -0.000002482 -0.000002052 -0.000001083 26 6 0.000000271 0.000000908 0.000000329 27 6 -0.000000776 -0.000000375 -0.000000243 28 6 -0.000000752 -0.000000182 -0.000000184 29 6 0.000000292 0.000001237 0.000000465 30 6 0.000001347 0.000002494 0.000001115 31 6 0.000001359 0.000002267 0.000001027 32 1 0.000005167 -0.000005161 -0.000000842 33 1 0.000005449 0.000000777 0.000001258 34 1 -0.000001010 -0.000000914 -0.000000499 35 1 -0.000000013 0.000003801 0.000001297 36 1 -0.000000137 0.000003490 0.000001164 37 1 -0.000000181 0.000000810 0.000000250 38 1 -0.000001005 -0.000001853 -0.000000823 39 1 -0.000003675 -0.000004791 -0.000002279 40 1 -0.000002849 -0.000002098 -0.000001225 41 1 -0.000001573 -0.000001511 -0.000000800 42 1 0.000000269 0.000001338 0.000000504 43 1 0.000002189 0.000003635 0.000001624 44 1 0.000003202 0.000001837 0.000001194 45 1 0.000002386 -0.000000000 0.000000427 46 1 -0.000003818 0.000001509 -0.000000167 47 1 -0.000003774 0.000004053 0.000000712 48 1 -0.000003104 0.000002957 0.000000464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006336 RMS 0.000002235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000086 RMS 0.000000019 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 93 DE= 2.55D-11 DEPred=-2.39D-11 R=-1.06D+00 Trust test=-1.06D+00 RLast= 6.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00213 0.00261 0.00280 0.00343 0.00613 Eigenvalues --- 0.00859 0.01143 0.01384 0.01691 0.01793 Eigenvalues --- 0.01839 0.01887 0.01927 0.02110 0.02123 Eigenvalues --- 0.02183 0.02193 0.02227 0.02235 0.02242 Eigenvalues --- 0.02249 0.02257 0.02269 0.02281 0.02289 Eigenvalues --- 0.02299 0.02312 0.02321 0.02327 0.02539 Eigenvalues --- 0.02652 0.02743 0.02959 0.03872 0.04611 Eigenvalues --- 0.04987 0.05133 0.05377 0.05454 0.05623 Eigenvalues --- 0.05705 0.05893 0.06114 0.06511 0.06865 Eigenvalues --- 0.07519 0.08049 0.08304 0.09627 0.12815 Eigenvalues --- 0.15421 0.15559 0.15863 0.15905 0.15985 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16010 Eigenvalues --- 0.16046 0.16075 0.16230 0.16918 0.17396 Eigenvalues --- 0.19056 0.19343 0.20772 0.22053 0.22176 Eigenvalues --- 0.22835 0.22926 0.23182 0.23906 0.23943 Eigenvalues --- 0.24450 0.24611 0.24750 0.24986 0.25006 Eigenvalues --- 0.25360 0.25579 0.25799 0.26204 0.27138 Eigenvalues --- 0.29517 0.29879 0.30907 0.31705 0.32307 Eigenvalues --- 0.33473 0.34301 0.34740 0.34954 0.35036 Eigenvalues --- 0.35099 0.35190 0.35319 0.35841 0.35947 Eigenvalues --- 0.35957 0.35990 0.36024 0.36096 0.36167 Eigenvalues --- 0.36402 0.36485 0.36610 0.36882 0.38104 Eigenvalues --- 0.39373 0.40792 0.41587 0.42509 0.42922 Eigenvalues --- 0.43265 0.43910 0.46108 0.46271 0.46751 Eigenvalues --- 0.47172 0.47464 0.47604 0.48145 0.48328 Eigenvalues --- 0.48832 0.49369 0.50262 0.52223 0.52882 Eigenvalues --- 0.53327 0.53754 0.54799 0.55871 0.60247 Eigenvalues --- 0.63680 0.67288 1.28772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-4.91562820D-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= 2.12809408D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001397 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 -0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 -0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 -0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 -0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 -0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 -0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 -0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 -0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 -0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 -0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 -0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 -0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 -0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 -0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 -0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 -0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 -0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85596 0.00000 0.00000 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-0.01043 D103 -0.00195 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D104 3.13706 -0.00000 0.00000 -0.00000 -0.00000 3.13706 D105 0.02911 0.00000 0.00000 -0.00000 -0.00000 0.02911 D106 -3.13400 -0.00000 0.00000 -0.00000 -0.00000 -3.13400 D107 -3.11849 0.00000 0.00000 0.00000 0.00000 -3.11849 D108 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D109 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D110 -0.00111 -0.00000 0.00000 0.00000 0.00000 -0.00111 D111 0.00276 -0.00000 0.00000 0.00000 0.00000 0.00276 D112 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D113 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13831 D114 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 D115 0.00455 -0.00000 0.00000 0.00000 0.00000 0.00455 D116 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D117 -0.00481 0.00000 0.00000 0.00000 0.00000 -0.00481 D118 3.13356 -0.00000 0.00000 -0.00000 -0.00000 3.13356 D119 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12212 -0.00000 0.00000 -0.00000 -0.00000 3.12212 D122 0.00185 -0.00000 0.00000 -0.00000 -0.00000 0.00185 D123 -0.01631 -0.00000 0.00000 0.00000 0.00000 -0.01631 D124 -3.13658 0.00000 0.00000 -0.00000 -0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.312044D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901832 8.101488 6.704206 2 9 0 -1.704631 11.027355 3.033236 3 9 0 2.317934 9.179447 -0.077765 4 8 0 1.178731 8.316914 4.486455 5 7 0 1.080386 11.284866 4.982751 6 7 0 2.362974 11.070297 5.339877 7 7 0 2.165360 13.019819 4.214707 8 7 0 -0.479052 7.325822 6.511559 9 7 0 3.573582 4.012745 12.031486 10 6 0 2.969487 12.137826 4.858370 11 6 0 0.983817 12.443676 4.310756 12 6 0 0.046616 10.313051 5.239230 13 6 0 0.063799 9.133624 4.237089 14 6 0 -1.256561 8.316968 4.394167 15 6 0 -1.258376 7.086937 3.485870 16 6 0 -1.425890 7.893479 5.822667 17 6 0 -2.170075 7.374673 8.070933 18 6 0 -0.876428 7.028216 7.795200 19 6 0 2.818872 4.523967 11.315282 20 6 0 0.069651 6.386335 8.713029 21 6 0 -0.205978 6.278607 10.080091 22 6 0 0.689052 5.667160 10.935963 23 6 0 1.889057 5.153203 10.434081 24 6 0 2.177844 5.258742 9.070984 25 6 0 1.273016 5.869910 8.223211 26 6 0 0.190199 9.631058 2.809689 27 6 0 1.219921 9.176786 1.992227 28 6 0 1.314267 9.633882 0.690923 29 6 0 0.417209 10.536732 0.151823 30 6 0 -0.612059 11.000279 0.959345 31 6 0 -0.703515 10.541394 2.257947 32 1 0 4.029036 12.287965 4.982891 33 1 0 0.047244 12.817217 3.931548 34 1 0 1.001548 7.861365 5.326696 35 1 0 -2.084778 8.971386 4.123431 36 1 0 -2.727144 7.231313 8.980380 37 1 0 -1.121305 6.686821 10.484323 38 1 0 0.469776 5.590358 11.990852 39 1 0 3.104847 4.860902 8.684470 40 1 0 1.489995 5.946552 7.168343 41 1 0 1.939331 8.473087 2.379001 42 1 0 0.526713 10.868998 -0.869544 43 1 0 -1.338843 11.711811 0.596610 44 1 0 -0.907945 10.830794 5.206118 45 1 0 0.197112 9.919353 6.241629 46 1 0 -0.405997 6.452278 3.720481 47 1 0 -2.172313 6.512825 3.626475 48 1 0 -1.194013 7.384730 2.440863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844585 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649282 4.215698 4.782662 0.000000 5 N 5.381019 3.409287 5.618998 3.010768 0.000000 6 N 6.196241 4.676306 5.738309 3.116388 1.348558 7 N 7.487590 4.510279 5.761688 4.812961 2.185662 8 N 2.551202 5.225143 7.394475 2.798492 4.521409 9 N 9.328919 12.571110 13.225182 9.010477 10.429978 10 C 7.360130 5.139225 5.791541 4.236094 2.076466 11 C 6.299322 3.296328 5.629759 4.135096 1.343035 12 C 3.966171 2.905771 5.891891 2.415143 1.441834 13 C 3.993362 2.857066 4.868387 1.404375 2.493453 14 C 2.844227 3.065794 5.789566 2.437040 3.823110 15 C 3.753391 3.991355 5.465171 2.907491 5.033197 16 C 1.731700 4.204735 7.105282 2.957839 4.299812 17 C 1.712212 6.239961 9.476324 4.995078 5.949115 18 C 2.538590 6.273383 8.764436 4.102709 5.464253 19 C 8.172339 11.460733 12.317709 7.981816 9.425128 20 C 3.975781 7.546336 9.493909 4.777146 6.239565 21 C 4.689042 8.628715 10.861263 6.112355 7.259493 22 C 6.060377 9.844516 11.674400 6.989788 8.194663 23 C 6.749591 10.109044 11.264702 6.774061 8.244286 24 C 6.283785 9.208958 9.954454 5.600764 7.364254 25 C 4.971586 7.899459 8.997282 4.467669 6.313433 26 C 5.202644 2.364317 3.615052 2.348556 2.872232 27 C 6.351997 3.614043 2.343183 2.638607 3.661517 28 C 7.502219 4.067178 1.343407 4.019805 4.604371 29 C 7.738228 3.611850 2.346847 4.929152 4.933293 30 C 6.830042 2.344242 3.602206 4.779945 4.374147 31 C 5.527654 1.356269 4.054578 3.668434 3.340600 32 H 8.278070 6.185890 6.180695 4.913241 3.114602 33 H 6.214723 2.660759 5.870604 4.673425 2.126148 34 H 4.146272 4.754666 5.716504 0.972072 3.441638 35 H 2.843360 2.357975 6.089107 3.348225 4.013588 36 H 2.443090 7.129094 10.549788 6.052252 6.849060 37 H 4.411444 8.642869 11.384167 6.627352 7.500450 38 H 6.754416 10.701769 12.725910 8.015779 9.050621 39 H 7.106548 9.648454 9.800298 5.768646 7.685603 40 H 4.913992 7.288299 7.977667 3.592774 5.782922 41 H 6.502488 4.497863 2.584180 2.245944 3.927264 42 H 8.762176 4.498407 2.586498 5.968667 5.893120 43 H 7.264991 2.557231 4.498852 5.744075 5.027244 44 H 3.697156 2.322663 6.407236 3.345403 2.051715 45 H 3.622438 3.890769 6.706720 2.571385 2.056593 46 H 4.225128 4.805215 5.411463 2.564166 5.211197 47 H 3.539559 4.577296 6.402702 3.901769 5.932278 48 H 4.648278 3.725635 4.679559 3.268536 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844693 6.685061 0.000000 9 N 9.800626 12.008851 7.607228 0.000000 10 C 1.318834 1.356036 6.146612 10.855205 0.000000 11 C 2.201665 1.318032 5.759857 11.721653 2.082381 12 C 2.439070 3.586825 3.289178 9.913026 3.466703 13 C 3.202038 4.418096 2.955681 9.964668 4.225428 14 C 4.645021 5.818810 2.463786 10.009260 5.716110 15 C 5.693740 6.888560 3.133561 10.287178 6.728303 16 C 4.967972 6.462350 1.301272 8.865905 6.185764 17 C 6.454830 8.095316 2.300780 7.744556 7.708649 18 C 5.732430 7.613915 1.376303 6.844106 7.037339 19 C 8.875120 11.091652 6.465481 1.159261 9.984250 20 C 6.211037 8.284322 2.455642 5.378069 7.506469 21 C 7.213143 9.244993 3.729027 4.819456 8.466427 22 C 7.956889 10.070569 4.867338 3.501111 9.165535 23 C 7.822246 10.031979 5.070937 2.586498 9.002269 24 C 6.908662 9.155211 4.228779 3.502167 8.105221 25 C 6.045299 8.245336 2.849416 4.821269 7.313476 26 C 3.632384 4.166417 4.412012 11.316107 4.266781 27 C 4.012320 4.538961 5.170778 11.532293 4.476998 28 C 4.977534 4.960441 6.513289 12.857296 5.135864 29 C 5.566561 5.072354 7.180493 13.915873 5.588310 30 C 5.295732 4.731805 6.659310 13.745455 5.415153 31 C 4.379655 4.266373 5.336994 12.507554 4.775116 32 H 2.094259 2.144530 6.876231 10.879770 1.077355 33 H 3.224549 2.146541 6.090063 12.472481 3.140075 34 H 3.485814 5.403760 1.970504 8.147482 4.730774 35 H 5.066327 5.870418 3.315025 10.915242 6.009332 36 H 7.341687 8.952934 3.340348 7.705037 8.574173 37 H 7.603972 9.498269 4.074759 5.620175 8.837385 38 H 8.823231 10.887622 5.825355 3.481972 9.999509 39 H 7.091775 9.350366 4.862273 3.484480 8.222590 40 H 5.509822 7.694880 2.492167 5.633038 6.771760 41 H 3.961282 4.908530 4.923701 10.758062 4.542994 42 H 6.478370 5.758541 8.249021 14.924082 6.355003 43 H 6.050914 5.203935 7.413688 14.634341 6.075013 44 H 3.282402 3.901272 3.764699 10.637459 4.106548 45 H 2.613195 4.194675 2.693782 8.933701 3.810655 46 H 5.622788 7.070271 2.925497 9.532113 6.709257 47 H 6.653955 7.842346 3.442645 10.483794 7.719864 48 H 5.885562 6.796038 4.133426 11.228549 6.765426 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436322 1.547783 0.000000 14 C 4.696378 2.529180 1.560433 0.000000 15 C 5.865366 3.896805 2.549785 1.529047 0.000000 16 C 5.366270 2.891886 2.504234 1.499542 2.477739 17 C 7.055547 4.643956 4.773097 3.903977 4.683672 18 C 6.702915 4.263231 4.239920 3.656831 4.326622 19 C 10.730918 8.838399 8.884828 8.882446 9.191977 20 C 7.543678 5.242796 5.251825 4.913120 5.438537 21 C 8.526951 6.306700 6.508807 6.130935 6.726417 22 C 9.481636 7.379010 7.568502 7.321338 7.830206 23 C 9.563763 7.550173 7.588019 7.508988 7.869136 24 C 8.701077 6.691077 6.546024 6.559002 6.807598 25 C 7.655412 5.490874 5.291804 5.200811 5.507404 26 C 3.285400 2.527529 1.516868 2.516052 3.004687 27 C 4.012966 3.634663 2.525448 3.555498 3.569370 28 C 4.594271 4.770252 3.793312 4.696534 4.573527 29 C 4.610229 5.105790 4.333937 5.072114 5.081786 30 C 3.982735 4.384468 3.832074 4.406080 4.702691 31 C 3.267995 3.082675 2.547075 3.133268 3.707957 32 H 3.122399 4.452602 5.121445 6.637240 7.566274 33 H 1.077265 2.825045 3.696280 4.708095 5.894012 34 H 4.693615 2.632548 1.919702 2.485205 3.015897 35 H 4.637690 2.754617 2.157690 1.089726 2.154199 36 H 7.921196 5.584537 5.822968 4.937065 5.689267 37 H 8.699761 6.482637 6.813167 6.306003 7.011221 38 H 10.306118 8.250290 8.534658 8.253743 8.806871 39 H 9.007031 7.137814 6.876287 7.026591 7.142716 40 H 7.115802 4.987096 4.558915 4.567110 4.734409 41 H 4.517772 3.892139 2.721474 3.781401 3.656762 42 H 5.433605 6.152779 5.413272 6.115520 6.038225 43 H 4.441313 5.042812 4.676275 5.094425 5.453784 44 H 2.642314 1.086435 2.182589 2.664605 4.135036 45 H 3.274047 1.087406 2.157157 2.844981 4.211322 46 H 6.178743 4.173372 2.770778 2.157402 1.088295 47 H 6.753102 4.686827 3.498804 2.163998 1.088418 48 H 5.816561 4.236165 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598629 5.684846 0.000000 20 C 3.586408 2.530903 1.466113 4.218809 0.000000 21 C 4.713985 3.015916 2.496426 3.708662 1.398726 22 C 5.964501 4.393017 3.763986 2.446815 2.417086 23 C 6.305802 5.195763 4.257614 1.427237 2.791572 24 C 5.520897 4.937779 3.753297 2.446975 2.417452 25 C 4.140234 3.760635 2.478906 3.709735 1.398107 26 C 3.835226 6.192161 5.724317 10.263402 6.737372 27 C 4.829023 7.189600 6.533417 10.541571 7.367423 28 C 6.072252 8.468129 7.877778 11.884951 8.743558 29 C 6.522443 8.910946 8.509077 12.905199 9.520548 30 C 5.828072 8.133088 7.910505 12.686975 9.048360 31 C 4.498945 6.780098 6.559992 11.430308 7.715593 32 H 7.054995 8.491491 7.722540 10.091746 8.026200 33 H 5.476280 7.188344 7.020933 11.444624 8.013694 34 H 2.477796 4.222191 3.211611 7.092535 3.809383 35 H 2.117408 4.259054 4.326420 9.774867 5.691086 36 H 3.478919 1.076091 2.207045 6.598468 2.933859 37 H 4.824918 2.719836 2.721745 4.570932 2.155494 38 H 6.851601 5.051570 4.634997 2.666802 3.396735 39 H 6.157436 5.875395 4.619372 2.667672 3.397083 40 H 3.755497 4.031167 2.676361 4.581131 2.144024 41 H 4.849690 7.105759 6.273067 9.809498 6.926048 42 H 7.579713 9.970712 9.581138 13.927792 10.589092 43 H 6.472936 8.681429 8.600558 13.558821 9.809220 44 H 3.045689 4.663143 4.600428 9.538716 5.745201 45 H 2.629416 3.927508 3.453222 7.856574 4.313499 46 H 2.745255 4.784267 4.142022 8.473438 5.015587 47 H 2.699373 4.527251 4.395818 9.380045 5.560165 48 H 3.427709 5.714061 5.375583 10.150986 6.475624 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015898 9.055256 9.003814 7.891242 6.680190 27 C 8.708971 9.622355 9.375600 8.147238 7.054318 28 C 10.085905 11.003936 10.739460 9.492788 8.420483 29 C 10.820836 11.835722 11.699298 10.512300 9.362635 30 C 10.278477 11.387184 11.411158 10.322184 9.090541 31 C 8.922154 10.050142 10.129324 9.089891 7.830313 32 H 8.945902 9.509449 9.230375 8.339628 7.699788 33 H 8.978981 10.029808 10.218235 9.385297 8.257478 34 H 5.153446 6.031257 5.848693 4.709248 3.525533 35 H 6.801672 8.063661 8.378198 7.512120 6.140206 36 H 2.910892 4.235715 5.266983 5.287547 4.292785 37 H 1.080678 2.126284 3.378875 3.862813 3.393044 38 H 2.140407 1.080172 2.151511 3.398985 3.862443 39 H 3.862539 3.399314 2.150516 1.080279 2.141602 40 H 3.385980 3.861934 3.384332 2.136881 1.079676 41 H 8.290046 9.091645 8.712547 7.427754 6.432362 42 H 11.895504 12.901762 12.739633 11.533226 10.403174 43 H 10.988152 12.147114 12.256041 11.217139 9.955634 44 H 6.706025 7.876842 8.209133 7.450305 6.202403 45 H 5.305779 6.352945 6.569286 5.800848 4.634891 46 H 6.365124 7.340212 7.212995 6.060415 4.840744 47 H 6.750592 7.895010 8.042811 7.080909 5.780451 48 H 7.781872 8.869200 8.853055 7.736133 6.466565 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380329 32 H 5.149625 5.149236 5.730194 6.281030 6.275893 33 H 3.380919 4.288225 4.715995 4.429877 3.545411 34 H 3.182047 3.591198 4.972926 5.854772 5.615181 35 H 2.708617 3.937672 4.875912 4.948123 4.036923 36 H 7.235129 8.258237 9.529975 9.937614 9.111295 37 H 8.323976 9.154068 10.513223 11.133256 10.468546 38 H 10.034898 10.648835 12.031278 12.830900 12.334171 39 H 8.109416 8.183271 9.480734 10.594552 10.544425 40 H 5.853454 6.107334 7.455484 8.452939 8.277103 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896232 4.194360 5.172795 5.233394 4.260441 45 H 3.444035 4.433392 5.669203 6.124977 5.452127 46 H 3.360006 3.612952 4.718065 5.485960 5.324533 47 H 3.996496 4.612451 5.524011 5.913599 5.448414 48 H 2.664219 3.039707 3.796372 4.215549 3.950413 31 32 33 34 35 31 C 0.000000 32 H 5.733487 0.000000 33 H 2.923004 4.152120 0.000000 34 H 4.416674 5.373888 5.236181 0.000000 35 H 2.802293 7.008359 4.401449 3.493623 0.000000 36 H 7.761625 9.337860 8.024354 5.258281 5.199080 37 H 9.094259 9.389600 9.049095 5.699752 6.827039 38 H 10.982660 10.326557 10.833208 7.060541 8.936074 39 H 9.384658 8.349676 9.759208 4.970040 8.039363 40 H 7.073616 7.171921 7.730744 2.701250 5.585706 41 H 3.358152 5.069556 4.986166 3.153180 4.414158 42 H 3.376682 6.966400 5.203454 6.903964 5.945639 43 H 2.129215 6.955972 3.776900 6.532769 4.528224 44 H 2.969387 5.152374 2.546132 3.532451 2.452458 45 H 4.131318 4.677434 3.708982 2.391555 3.254601 46 H 4.352976 7.437637 6.384546 2.558639 3.053945 47 H 4.501067 8.581890 6.690655 3.844828 2.509811 48 H 3.199778 7.601570 5.768429 3.657281 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266503 0.000000 38 H 4.687854 2.450184 0.000000 39 H 6.302264 4.943057 4.290438 0.000000 40 H 4.766378 4.285162 4.942096 2.466784 0.000000 41 H 8.179009 8.846156 10.141863 7.359704 5.433514 42 H 10.992786 12.211341 13.901693 11.576838 9.474493 43 H 9.606760 11.093453 13.060323 11.493251 9.188482 44 H 5.523658 6.713976 8.682908 7.990059 5.784139 45 H 4.824685 5.494355 7.201951 6.325371 4.279426 46 H 5.801823 6.805603 8.361155 6.284877 3.967152 47 H 5.430319 6.940099 8.820113 7.494036 5.126207 48 H 6.718580 8.074008 9.858512 7.989527 5.623284 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653854 6.242866 4.712688 0.000000 45 H 4.477377 7.181870 6.118685 1.767529 0.000000 46 H 3.373989 6.437834 6.188010 4.650858 4.329034 47 H 4.722757 6.817270 6.074883 4.768518 4.904859 48 H 3.317559 5.104882 4.705941 4.427622 4.775497 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390045 0.0703933 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4045844072 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3647392558 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000009 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 58. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 1270 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 478. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1365 9. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000020 0.000004326 0.000001494 2 9 0.000002401 0.000003540 0.000001634 3 9 -0.000001748 -0.000001439 -0.000000811 4 8 -0.000000716 -0.000000981 -0.000000482 5 7 0.000003677 -0.000000957 0.000000323 6 7 0.000003588 -0.000002831 -0.000000315 7 7 0.000005868 -0.000002282 0.000000238 8 7 -0.000001218 0.000000941 0.000000025 9 7 -0.000003233 -0.000006320 -0.000002702 10 6 0.000004873 -0.000003628 -0.000000373 11 6 0.000005062 -0.000000708 0.000000695 12 6 0.000002451 0.000000450 0.000000600 13 6 0.000000191 0.000000746 0.000000293 14 6 -0.000000799 0.000002558 0.000000710 15 6 -0.000003024 0.000002792 0.000000415 16 6 -0.000000652 0.000002375 0.000000756 17 6 -0.000000423 0.000002907 0.000000930 18 6 -0.000000999 0.000001172 0.000000184 19 6 -0.000003036 -0.000004926 -0.000002414 20 6 -0.000001478 -0.000000452 -0.000000443 21 6 -0.000000959 -0.000000436 -0.000000218 22 6 -0.000001315 -0.000001979 -0.000000943 23 6 -0.000002333 -0.000003533 -0.000001557 24 6 -0.000002914 -0.000003552 -0.000001581 25 6 -0.000002374 -0.000002068 -0.000001138 26 6 0.000000327 0.000000849 0.000000385 27 6 -0.000000737 -0.000000405 -0.000000265 28 6 -0.000000779 -0.000000162 -0.000000187 29 6 0.000000319 0.000001216 0.000000464 30 6 0.000001349 0.000002508 0.000001091 31 6 0.000001296 0.000002333 0.000001007 32 1 0.000005154 -0.000005164 -0.000000848 33 1 0.000005388 0.000000833 0.000001236 34 1 -0.000001022 -0.000000931 -0.000000487 35 1 -0.000000019 0.000003798 0.000001294 36 1 -0.000000147 0.000003485 0.000001171 37 1 -0.000000203 0.000000777 0.000000239 38 1 -0.000001040 -0.000001867 -0.000000842 39 1 -0.000003683 -0.000004744 -0.000002291 40 1 -0.000002844 -0.000002060 -0.000001229 41 1 -0.000001578 -0.000001512 -0.000000797 42 1 0.000000267 0.000001336 0.000000508 43 1 0.000002192 0.000003635 0.000001631 44 1 0.000003183 0.000001852 0.000001198 45 1 0.000002385 -0.000000006 0.000000411 46 1 -0.000003809 0.000001504 -0.000000164 47 1 -0.000003768 0.000004058 0.000000711 48 1 -0.000003100 0.000002952 0.000000444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006320 RMS 0.000002235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000045 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 94 DE= -3.18D-12 DEPred=-2.31D-12 R= 1.38D+00 Trust test= 1.38D+00 RLast= 3.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00198 0.00237 0.00299 0.00346 0.00615 Eigenvalues --- 0.00860 0.01142 0.01386 0.01691 0.01793 Eigenvalues --- 0.01840 0.01889 0.01927 0.02109 0.02123 Eigenvalues --- 0.02183 0.02193 0.02226 0.02238 0.02242 Eigenvalues --- 0.02249 0.02257 0.02269 0.02281 0.02290 Eigenvalues --- 0.02299 0.02312 0.02321 0.02326 0.02543 Eigenvalues --- 0.02658 0.02744 0.02954 0.03880 0.04620 Eigenvalues --- 0.04983 0.05160 0.05376 0.05461 0.05624 Eigenvalues --- 0.05705 0.05887 0.06139 0.06512 0.06894 Eigenvalues --- 0.07522 0.08144 0.08365 0.09629 0.12819 Eigenvalues --- 0.15425 0.15582 0.15866 0.15905 0.15984 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16010 Eigenvalues --- 0.16049 0.16081 0.16226 0.16938 0.17396 Eigenvalues --- 0.19048 0.19351 0.20710 0.22053 0.22165 Eigenvalues --- 0.22841 0.22911 0.23167 0.23898 0.23944 Eigenvalues --- 0.24408 0.24611 0.24740 0.24987 0.25009 Eigenvalues --- 0.25344 0.25574 0.25808 0.26246 0.27137 Eigenvalues --- 0.29535 0.29892 0.30936 0.31724 0.32338 Eigenvalues --- 0.33463 0.34276 0.34750 0.34955 0.35034 Eigenvalues --- 0.35100 0.35197 0.35323 0.35842 0.35947 Eigenvalues --- 0.35955 0.35990 0.36024 0.36098 0.36164 Eigenvalues --- 0.36404 0.36485 0.36598 0.36875 0.38117 Eigenvalues --- 0.39364 0.40800 0.41551 0.42501 0.42928 Eigenvalues --- 0.43292 0.43947 0.46113 0.46250 0.46768 Eigenvalues --- 0.47180 0.47452 0.47605 0.48147 0.48344 Eigenvalues --- 0.48834 0.49375 0.50301 0.52155 0.52886 Eigenvalues --- 0.53313 0.53753 0.54805 0.55881 0.60241 Eigenvalues --- 0.63730 0.67267 1.28770 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-5.03888215D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98189514D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005843 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 -0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65388 R6 1.83695 0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 -0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 -0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 -0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 -0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 -0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 -0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 -0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 -0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 -0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 -0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 -0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85596 -0.00000 0.00000 -0.00000 -0.00000 1.85595 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12652 -0.00000 0.00000 -0.00000 -0.00000 2.12652 A5 2.23828 0.00000 0.00000 0.00000 0.00000 2.23828 A6 1.78433 0.00000 0.00000 0.00000 0.00000 1.78433 A7 1.78512 -0.00000 0.00000 0.00000 0.00000 1.78512 A8 1.95843 -0.00000 0.00000 0.00000 0.00000 1.95843 A9 2.01205 -0.00000 0.00000 -0.00000 -0.00000 2.01205 A10 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A11 2.15007 -0.00000 0.00000 0.00000 0.00000 2.15007 A12 1.92748 0.00000 0.00000 0.00000 0.00000 1.92748 A13 2.13866 0.00000 0.00000 0.00000 0.00000 2.13866 A14 2.21698 -0.00000 0.00000 -0.00000 -0.00000 2.21698 A15 1.97194 -0.00000 0.00000 -0.00000 -0.00000 1.97194 A16 1.87898 0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.88470 0.00000 0.00000 0.00000 0.00000 1.88470 A18 1.93174 0.00000 0.00000 0.00000 0.00000 1.93174 A19 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A20 1.89888 -0.00000 0.00000 -0.00000 -0.00000 1.89888 A21 1.91452 -0.00000 0.00000 0.00000 0.00000 1.91452 A22 1.92787 -0.00000 0.00000 -0.00000 -0.00000 1.92787 A23 1.86674 0.00000 0.00000 -0.00000 -0.00000 1.86674 A24 1.90099 0.00000 0.00000 0.00000 0.00000 1.90100 A25 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A26 1.91438 -0.00000 0.00000 -0.00000 -0.00000 1.91438 A27 1.94144 -0.00000 0.00000 -0.00000 -0.00000 1.94144 A28 1.91691 0.00000 0.00000 0.00000 0.00000 1.91691 A29 1.87947 0.00000 0.00000 0.00000 0.00000 1.87947 A30 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A31 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A32 1.89700 -0.00000 0.00000 -0.00000 -0.00000 1.89700 A33 1.91786 -0.00000 0.00000 -0.00000 -0.00000 1.91786 A34 1.92685 -0.00000 0.00000 0.00000 0.00000 1.92685 A35 1.92851 0.00000 0.00000 -0.00000 -0.00000 1.92851 A36 1.89886 0.00000 0.00000 0.00000 0.00000 1.89886 A37 1.89673 -0.00000 0.00000 0.00000 0.00000 1.89673 A38 1.89439 -0.00000 0.00000 -0.00000 -0.00000 1.89439 A39 1.98566 0.00000 0.00000 -0.00000 -0.00000 1.98566 A40 2.14989 0.00000 0.00000 -0.00000 -0.00000 2.14988 A41 2.14761 -0.00000 0.00000 0.00000 0.00000 2.14761 A42 1.92937 -0.00000 0.00000 0.00000 0.00000 1.92937 A43 2.10589 0.00000 0.00000 -0.00000 -0.00000 2.10588 A44 2.24779 0.00000 0.00000 0.00000 0.00000 2.24780 A45 1.98937 0.00000 0.00000 -0.00000 -0.00000 1.98937 A46 2.08545 -0.00000 0.00000 0.00000 0.00000 2.08545 A47 2.20833 0.00000 0.00000 0.00000 0.00000 2.20833 A48 2.11579 0.00000 0.00000 0.00000 0.00000 2.11579 A49 2.09186 -0.00000 0.00000 0.00000 0.00000 2.09186 A50 2.07553 -0.00000 0.00000 -0.00000 -0.00000 2.07553 A51 2.10838 -0.00000 0.00000 0.00000 0.00000 2.10838 A52 2.09833 0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07639 0.00000 0.00000 -0.00000 -0.00000 2.07639 A54 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A55 2.10031 -0.00000 0.00000 -0.00000 -0.00000 2.10031 A56 2.09266 0.00000 0.00000 0.00000 0.00000 2.09266 A57 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09549 -0.00000 0.00000 0.00000 0.00000 2.09549 A59 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09396 A60 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A61 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A62 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A63 2.10810 -0.00000 0.00000 0.00000 0.00000 2.10810 A64 2.08179 0.00000 0.00000 0.00000 0.00000 2.08179 A65 2.09327 0.00000 0.00000 -0.00000 -0.00000 2.09327 A66 2.10319 -0.00000 0.00000 -0.00000 -0.00000 2.10319 A67 2.13501 0.00000 0.00000 0.00000 0.00000 2.13501 A68 2.04497 -0.00000 0.00000 0.00000 0.00000 2.04497 A69 2.08945 -0.00000 0.00000 0.00000 0.00000 2.08945 A70 2.09013 0.00000 0.00000 0.00000 0.00000 2.09013 A71 2.10361 0.00000 0.00000 -0.00000 -0.00000 2.10361 A72 2.06888 -0.00000 0.00000 -0.00000 -0.00000 2.06888 A73 2.07449 -0.00000 0.00000 0.00000 0.00000 2.07449 A74 2.13982 0.00000 0.00000 -0.00000 -0.00000 2.13982 A75 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 A76 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A77 2.12099 -0.00000 0.00000 -0.00000 -0.00000 2.12099 A78 2.07770 0.00000 0.00000 -0.00000 -0.00000 2.07770 A79 2.12204 0.00000 0.00000 -0.00000 -0.00000 2.12204 A80 2.08344 -0.00000 0.00000 0.00000 0.00000 2.08344 A81 2.07417 0.00000 0.00000 -0.00000 -0.00000 2.07417 A82 2.05734 0.00000 0.00000 0.00000 0.00000 2.05734 A83 2.15148 -0.00000 0.00000 -0.00000 -0.00000 2.15148 A84 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 D1 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D2 3.13329 -0.00000 0.00000 -0.00001 -0.00001 3.13328 D3 0.00539 0.00000 0.00000 0.00000 0.00000 0.00539 D4 -3.11981 0.00000 0.00000 -0.00001 -0.00001 -3.11981 D5 1.23306 0.00000 0.00000 -0.00001 -0.00001 1.23305 D6 -0.86259 -0.00000 0.00000 -0.00001 -0.00001 -0.86261 D7 -2.94505 0.00000 0.00000 -0.00001 -0.00001 -2.94506 D8 0.00640 -0.00000 0.00000 -0.00000 -0.00000 0.00640 D9 3.07635 -0.00000 0.00000 -0.00000 -0.00000 3.07635 D10 -0.00823 0.00000 0.00000 -0.00000 -0.00000 -0.00823 D11 -3.13780 0.00000 0.00000 0.00000 0.00000 -3.13780 D12 -3.07232 0.00000 0.00000 0.00000 0.00000 -3.07232 D13 0.08130 0.00000 0.00000 0.00000 0.00000 0.08130 D14 -1.35648 0.00000 0.00000 0.00001 0.00001 -1.35647 D15 2.78833 0.00000 0.00000 0.00001 0.00001 2.78834 D16 0.74080 -0.00000 0.00000 0.00001 0.00001 0.74081 D17 1.69924 -0.00000 0.00000 0.00000 0.00000 1.69924 D18 -0.43914 -0.00000 0.00000 0.00001 0.00001 -0.43913 D19 -2.48667 -0.00000 0.00000 0.00000 0.00000 -2.48666 D20 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D21 3.13065 0.00000 0.00000 0.00000 0.00000 3.13065 D22 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D23 -3.13520 -0.00000 0.00000 -0.00000 -0.00000 -3.13520 D24 0.00601 -0.00000 0.00000 0.00000 0.00000 0.00601 D25 3.13490 0.00000 0.00000 -0.00000 -0.00000 3.13490 D26 -0.00604 0.00000 0.00000 0.00000 0.00000 -0.00604 D27 -3.13898 0.00000 0.00000 0.00001 0.00001 -3.13896 D28 0.01043 0.00000 0.00000 -0.00000 -0.00000 0.01043 D29 -3.13912 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0.00000 -0.00000 -0.00000 -0.01043 D103 -0.00195 -0.00000 0.00000 0.00000 0.00000 -0.00195 D104 3.13706 0.00000 0.00000 0.00000 0.00000 3.13706 D105 0.02911 0.00000 0.00000 0.00000 0.00000 0.02911 D106 -3.13400 0.00000 0.00000 0.00000 0.00000 -3.13400 D107 -3.11849 0.00000 0.00000 -0.00000 -0.00000 -3.11849 D108 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D109 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D110 -0.00111 0.00000 0.00000 -0.00000 -0.00000 -0.00111 D111 0.00276 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D112 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D113 -3.13831 -0.00000 0.00000 -0.00000 -0.00000 -3.13831 D114 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00169 D115 0.00455 -0.00000 0.00000 0.00000 0.00000 0.00455 D116 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D117 -0.00481 -0.00000 0.00000 -0.00000 -0.00000 -0.00481 D118 3.13356 -0.00000 0.00000 0.00000 0.00000 3.13356 D119 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12212 0.00000 0.00000 0.00000 0.00000 3.12212 D122 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D123 -0.01631 -0.00000 0.00000 0.00000 0.00000 -0.01631 D124 -3.13658 0.00000 0.00000 0.00000 0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000362 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-3.234010D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901851 8.101451 6.704198 2 9 0 -1.704616 11.027379 3.033253 3 9 0 2.317900 9.179421 -0.077784 4 8 0 1.178722 8.316898 4.486443 5 7 0 1.080417 11.284850 4.982745 6 7 0 2.363006 11.070263 5.339854 7 7 0 2.165404 13.019792 4.214695 8 7 0 -0.479054 7.325838 6.511567 9 7 0 3.573599 4.012799 12.031507 10 6 0 2.969527 12.137785 4.858344 11 6 0 0.983855 12.443664 4.310756 12 6 0 0.046637 10.313048 5.239232 13 6 0 0.063798 9.133621 4.237088 14 6 0 -1.256570 8.316981 4.394173 15 6 0 -1.258408 7.086955 3.485869 16 6 0 -1.425896 7.893484 5.822671 17 6 0 -2.170094 7.374633 8.070923 18 6 0 -0.876437 7.028207 7.795200 19 6 0 2.818883 4.524010 11.315299 20 6 0 0.069647 6.386336 8.713032 21 6 0 -0.206028 6.278522 10.080078 22 6 0 0.689007 5.667087 10.935954 23 6 0 1.889064 5.153230 10.434094 24 6 0 2.177896 5.258855 9.071012 25 6 0 1.273062 5.870010 8.223235 26 6 0 0.190193 9.631057 2.809688 27 6 0 1.219903 9.176772 1.992217 28 6 0 1.314244 9.633869 0.690914 29 6 0 0.417194 10.536732 0.151822 30 6 0 -0.612061 11.000291 0.959352 31 6 0 -0.703512 10.541406 2.257955 32 1 0 4.029081 12.287909 4.982854 33 1 0 0.047283 12.817220 3.931562 34 1 0 1.001543 7.861357 5.326690 35 1 0 -2.084782 8.971410 4.123448 36 1 0 -2.727171 7.231256 8.980362 37 1 0 -1.121398 6.686653 10.484297 38 1 0 0.469694 5.590218 11.990831 39 1 0 3.104938 4.861094 8.684515 40 1 0 1.490079 5.946717 7.168380 41 1 0 1.939306 8.473062 2.378985 42 1 0 0.526695 10.868998 -0.869546 43 1 0 -1.338838 11.711834 0.596625 44 1 0 -0.907918 10.830802 5.206128 45 1 0 0.197136 9.919346 6.241629 46 1 0 -0.406031 6.452288 3.720464 47 1 0 -2.172348 6.512850 3.626483 48 1 0 -1.194058 7.384754 2.440862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844611 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649293 4.215697 4.782660 0.000000 5 N 5.381068 3.409284 5.618999 3.010768 0.000000 6 N 6.196289 4.676301 5.738302 3.116385 1.348558 7 N 7.487641 4.510274 5.761691 4.812962 2.185662 8 N 2.551202 5.225139 7.394475 2.798490 4.521397 9 N 9.328920 12.571096 13.225191 9.010476 10.429944 10 C 7.360180 5.139219 5.791537 4.236092 2.076466 11 C 6.299372 3.296325 5.629764 4.135099 1.343035 12 C 3.966216 2.905770 5.891892 2.415144 1.441834 13 C 3.993379 2.857066 4.868387 1.404375 2.493452 14 C 2.844225 3.065796 5.789563 2.437039 3.823110 15 C 3.753365 3.991353 5.465163 2.907492 5.033196 16 C 1.731700 4.204740 7.105280 2.957840 4.299819 17 C 1.712212 6.239979 9.476326 4.995090 5.949156 18 C 2.538591 6.273388 8.764439 4.102715 5.464265 19 C 8.172340 11.460721 12.317718 7.981816 9.425098 20 C 3.975781 7.546335 9.493914 4.777150 6.239562 21 C 4.689041 8.628740 10.861289 6.112386 7.259551 22 C 6.060376 9.844534 11.674425 6.989814 8.194704 23 C 6.749593 10.109036 11.264709 6.774062 8.244264 24 C 6.283788 9.208925 9.954441 5.600736 7.364171 25 C 4.971590 7.899426 8.997266 4.467636 6.313350 26 C 5.202657 2.364317 3.615052 2.348555 2.872230 27 C 6.352002 3.614043 2.343183 2.638606 3.661517 28 C 7.502223 4.067178 1.343407 4.019804 4.604371 29 C 7.738235 3.611850 2.346847 4.929151 4.933291 30 C 6.830056 2.344243 3.602206 4.779945 4.374144 31 C 5.527671 1.356269 4.054578 3.668433 3.340598 32 H 8.278120 6.185884 6.180687 4.913238 3.114602 33 H 6.214771 2.660759 5.870616 4.673430 2.126148 34 H 4.146282 4.754665 5.716504 0.972072 3.441631 35 H 2.843361 2.357977 6.089106 3.348225 4.013587 36 H 2.443088 7.129115 10.549791 6.052266 6.849109 37 H 4.411442 8.642922 11.384209 6.627405 7.500566 38 H 6.754414 10.701801 12.725946 8.015818 9.050696 39 H 7.106553 9.648401 9.800268 5.768595 7.685469 40 H 4.914000 7.288242 7.977628 3.592699 5.782776 41 H 6.502490 4.497862 2.584180 2.245943 3.927265 42 H 8.762182 4.498407 2.586498 5.968666 5.893118 43 H 7.265007 2.557231 4.498852 5.744074 5.027241 44 H 3.697207 2.322662 6.407237 3.345404 2.051715 45 H 3.622490 3.890768 6.706721 2.571387 2.056594 46 H 4.225107 4.805210 5.411445 2.564163 5.211194 47 H 3.539514 4.577299 6.402696 3.901767 5.932277 48 H 4.648252 3.725629 4.679557 3.268544 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844681 6.685050 0.000000 9 N 9.800589 12.008808 7.607230 0.000000 10 C 1.318834 1.356036 6.146600 10.855163 0.000000 11 C 2.201665 1.318032 5.759845 11.721614 2.082381 12 C 2.439070 3.586825 3.289166 9.913001 3.466703 13 C 3.202035 4.418096 2.955676 9.964661 4.225426 14 C 4.645019 5.818810 2.463788 10.009265 5.716108 15 C 5.693737 6.888558 3.133577 10.287208 6.728299 16 C 4.967978 6.462357 1.301272 8.865907 6.185771 17 C 6.454875 8.095360 2.300780 7.744557 7.708695 18 C 5.732445 7.613928 1.376304 6.844107 7.037354 19 C 8.875088 11.091615 6.465483 1.159261 9.984214 20 C 6.211038 8.284320 2.455643 5.378070 7.506470 21 C 7.213213 9.245060 3.729033 4.819456 8.466500 22 C 7.956941 10.070617 4.867342 3.501110 9.165590 23 C 7.822223 10.031952 5.070939 2.586497 9.002243 24 C 6.908565 9.155113 4.228777 3.502166 8.105117 25 C 6.045204 8.245244 2.849413 4.821269 7.313377 26 C 3.632377 4.166417 4.412010 11.316103 4.266776 27 C 4.012314 4.538963 5.170777 11.532295 4.476993 28 C 4.977527 4.960442 6.513289 12.857300 5.135858 29 C 5.566553 5.072353 7.180492 13.915872 5.588303 30 C 5.295725 4.731802 6.659308 13.745450 5.415146 31 C 4.379649 4.266370 5.336991 12.507546 4.775110 32 H 2.094259 2.144530 6.876219 10.879725 1.077355 33 H 3.224549 2.146541 6.090052 12.472443 3.140075 34 H 3.485804 5.403754 1.970502 8.147481 4.730766 35 H 5.066324 5.870417 3.315024 10.915241 6.009330 36 H 7.341742 8.952989 3.340348 7.705041 8.574231 37 H 7.604104 9.498401 4.074770 5.620173 8.837525 38 H 8.823322 10.887713 5.825361 3.481972 9.999608 39 H 7.091615 9.350207 4.862269 3.484480 8.222418 40 H 5.509649 7.694719 2.492160 5.633036 6.771585 41 H 3.961277 4.908534 4.923700 10.758069 4.542992 42 H 6.478363 5.758540 8.249020 14.924083 6.354996 43 H 6.050907 5.203931 7.413686 14.634333 6.075006 44 H 3.282402 3.901272 3.764687 10.637431 4.106548 45 H 2.613197 4.194676 2.693768 8.933671 3.810656 46 H 5.622782 7.070265 2.925521 9.532155 6.709250 47 H 6.653952 7.842345 3.442660 10.483825 7.719861 48 H 5.885561 6.796037 4.133442 11.228584 6.765424 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436323 1.547783 0.000000 14 C 4.696379 2.529180 1.560432 0.000000 15 C 5.865366 3.896806 2.549785 1.529047 0.000000 16 C 5.366277 2.891893 2.504236 1.499542 2.477738 17 C 7.055588 4.643991 4.773112 3.903976 4.683657 18 C 6.702926 4.263240 4.239926 3.656833 4.326626 19 C 10.730884 8.838376 8.884823 8.882451 9.192006 20 C 7.543675 5.242793 5.251826 4.913123 5.438550 21 C 8.527009 6.306745 6.508835 6.130944 6.726416 22 C 9.481676 7.379040 7.568523 7.321346 7.830212 23 C 9.563738 7.550155 7.588016 7.508993 7.869161 24 C 8.700991 6.691014 6.545994 6.559003 6.807640 25 C 7.655329 5.490809 5.291771 5.200810 5.507444 26 C 3.285402 2.527529 1.516868 2.516051 3.004683 27 C 4.012970 3.634663 2.525448 3.555496 3.569364 28 C 4.594276 4.770252 3.793312 4.696532 4.573520 29 C 4.610232 5.105790 4.333937 5.072113 5.081779 30 C 3.982735 4.384467 3.832074 4.406080 4.702686 31 C 3.267995 3.082675 2.547075 3.133268 3.707953 32 H 3.122399 4.452602 5.121442 6.637237 7.566269 33 H 1.077265 2.825045 3.696285 4.708098 5.894015 34 H 4.693610 2.632542 1.919701 2.485207 3.015908 35 H 4.637690 2.754617 2.157689 1.089726 2.154199 36 H 7.921246 5.584578 5.822984 4.937063 5.689248 37 H 8.699878 6.482727 6.813219 6.306017 7.011206 38 H 10.306194 8.250345 8.534693 8.253753 8.806869 39 H 9.006894 7.137715 6.876236 7.026588 7.142770 40 H 7.115659 4.986981 4.558849 4.567106 4.734471 41 H 4.517777 3.892140 2.721474 3.781398 3.656756 42 H 5.433608 6.152780 5.413272 6.115518 6.038218 43 H 4.441312 5.042811 4.676275 5.094425 5.453779 44 H 2.642313 1.086435 2.182589 2.664606 4.135037 45 H 3.274046 1.087406 2.157157 2.844983 4.211326 46 H 6.178739 4.173372 2.770774 2.157402 1.088295 47 H 6.753104 4.686828 3.498804 2.163998 1.088418 48 H 5.816561 4.236166 2.804847 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716247 6.598631 5.684847 0.000000 20 C 3.586409 2.530904 1.466113 4.218810 0.000000 21 C 4.713990 3.015912 2.496426 3.708662 1.398727 22 C 5.964505 4.393015 3.763987 2.446815 2.417087 23 C 6.305804 5.195765 4.257616 1.427237 2.791574 24 C 5.520897 4.937784 3.753299 2.446974 2.417453 25 C 4.140233 3.760641 2.478908 3.709735 1.398107 26 C 3.835227 6.192172 5.724322 10.263399 6.737374 27 C 4.829022 7.189607 6.533421 10.541574 7.367426 28 C 6.072252 8.468134 7.877782 11.884955 8.743562 29 C 6.522444 8.910953 8.509081 12.905199 9.520551 30 C 5.828074 8.133099 7.910510 12.686970 9.048362 31 C 4.498948 6.780111 6.559997 11.430302 7.715595 32 H 7.055001 8.491538 7.722556 10.091708 8.026202 33 H 5.476288 7.188381 7.020942 11.444591 8.013690 34 H 2.477799 4.222202 3.211618 7.092535 3.809387 35 H 2.117408 4.259053 4.326419 9.774867 5.691085 36 H 3.478919 1.076091 2.207046 6.598472 2.933862 37 H 4.824926 2.719826 2.721747 4.570931 2.155495 38 H 6.851605 5.051564 4.634997 2.666802 3.396735 39 H 6.157434 5.875401 4.619373 2.667673 3.397083 40 H 3.755495 4.031178 2.676364 4.581130 2.144025 41 H 4.849688 7.105764 6.273070 9.809505 6.926053 42 H 7.579714 9.970718 9.581142 13.927794 10.589095 43 H 6.472939 8.681442 8.600562 13.558814 9.809221 44 H 3.045696 4.663179 4.600436 9.538692 5.745197 45 H 2.629425 3.927551 3.453234 7.856547 4.313496 46 H 2.745259 4.784258 4.142033 8.473478 5.015611 47 H 2.699368 4.527220 4.395815 9.380073 5.560174 48 H 3.427709 5.714047 5.375588 10.151018 6.475639 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782270 2.421044 1.397344 0.000000 25 C 2.408829 2.782291 2.404397 1.382375 0.000000 26 C 8.015925 9.055279 9.003813 7.891216 6.680163 27 C 8.708997 9.622379 9.375604 8.147218 7.054296 28 C 10.085931 11.003960 10.739464 9.492771 8.420463 29 C 10.820862 11.835744 11.699299 10.512279 9.362613 30 C 10.278502 11.387204 11.411155 10.322159 9.090515 31 C 8.922180 10.050163 10.129321 9.089863 7.830285 32 H 8.945982 9.509510 9.230349 8.339516 7.699685 33 H 8.979031 10.029841 10.218210 9.385219 8.257404 34 H 5.153474 6.031281 5.848694 4.709222 3.525502 35 H 6.801677 8.063665 8.378198 7.512116 6.140200 36 H 2.910883 4.235710 5.266987 5.287557 4.292796 37 H 1.080678 2.126282 3.378874 3.862812 3.393044 38 H 2.140406 1.080172 2.151511 3.398984 3.862442 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384331 2.136880 1.079676 41 H 8.290073 9.091670 8.712554 7.427738 6.432342 42 H 11.895530 12.901785 12.739635 11.533207 10.403154 43 H 10.988177 12.147134 12.256037 11.217112 9.955608 44 H 6.706064 7.876866 8.209114 7.450246 6.202344 45 H 5.305831 6.352978 6.569265 5.800775 4.634815 46 H 6.365131 7.340228 7.213032 6.060472 4.840800 47 H 6.750572 7.895001 8.042835 7.080962 5.780504 48 H 7.781875 8.869211 8.853084 7.736175 6.466604 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380329 32 H 5.149618 5.149229 5.730185 6.281020 6.275883 33 H 3.380926 4.288235 4.716006 4.429887 3.545418 34 H 3.182047 3.591198 4.972927 5.854772 5.615181 35 H 2.708617 3.937672 4.875912 4.948124 4.036925 36 H 7.235141 8.258244 9.529981 9.937622 9.111307 37 H 8.324026 9.154114 10.513267 11.133302 10.468594 38 H 10.034933 10.648871 12.031314 12.830935 12.334205 39 H 8.109369 8.183232 9.480697 10.594512 10.544380 40 H 5.853397 6.107284 7.455440 8.452894 8.277054 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400768 3.862819 3.371302 2.159251 1.079847 44 H 2.896232 4.194361 5.172796 5.233394 4.260442 45 H 3.444035 4.433393 5.669204 6.124977 5.452127 46 H 3.359996 3.612937 4.718049 5.485945 5.324521 47 H 3.996494 4.612447 5.524007 5.913596 5.448414 48 H 2.664219 3.039707 3.796369 4.215543 3.950405 31 32 33 34 35 31 C 0.000000 32 H 5.733479 0.000000 33 H 2.923009 4.152120 0.000000 34 H 4.416674 5.373879 5.236179 0.000000 35 H 2.802295 7.008356 4.401451 3.493624 0.000000 36 H 7.761640 9.337920 8.024399 5.258294 5.199078 37 H 9.094309 9.389749 9.049199 5.699800 6.827051 38 H 10.982694 10.326667 10.833273 7.060575 8.936080 39 H 9.384610 8.349487 9.759086 4.969994 8.039355 40 H 7.073562 7.171735 7.730619 2.701173 5.585697 41 H 3.358152 5.069551 4.986176 3.153181 4.414158 42 H 3.376682 6.966390 5.203464 6.903964 5.945640 43 H 2.129216 6.955962 3.776905 6.532769 4.528227 44 H 2.969387 5.152375 2.546131 3.532447 2.452457 45 H 4.131318 4.677436 3.708981 2.391548 3.254600 46 H 4.352967 7.437629 6.384545 2.558652 3.053945 47 H 4.501068 8.581886 6.690659 3.844835 2.509813 48 H 3.199772 7.601568 5.768431 3.657296 2.478298 36 37 38 39 40 36 H 0.000000 37 H 2.266477 0.000000 38 H 4.687844 2.450182 0.000000 39 H 6.302277 4.943056 4.290438 0.000000 40 H 4.766394 4.285163 4.942096 2.466782 0.000000 41 H 8.179014 8.846200 10.141900 7.359669 5.433464 42 H 10.992793 12.211386 13.901728 11.576801 9.474450 43 H 9.606774 11.093502 13.060357 11.493205 9.188434 44 H 5.523699 6.714060 8.682956 7.989969 5.784039 45 H 4.824734 5.494458 7.202011 6.325261 4.279294 46 H 5.801810 6.805594 8.361161 6.284950 3.967235 47 H 5.430282 6.940052 8.820088 7.494113 5.126296 48 H 6.718560 8.073999 9.858516 7.989582 5.623341 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653855 6.242867 4.712689 0.000000 45 H 4.477378 7.181870 6.118685 1.767529 0.000000 46 H 3.373974 6.437818 6.187999 4.650858 4.329039 47 H 4.722752 6.817267 6.074884 4.768519 4.904861 48 H 3.317561 5.104875 4.705932 4.427621 4.775501 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390041 0.0703935 0.0657190 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4042302348 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3643850902 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000024 -0.000021 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= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 768. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 2941 2489. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 1213 314. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 A.U. after 5 cycles NFock= 5 Conv=0.20D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000022 0.000004308 0.000001482 2 9 0.000002372 0.000003547 0.000001649 3 9 -0.000001746 -0.000001430 -0.000000821 4 8 -0.000000773 -0.000000977 -0.000000348 5 7 0.000003756 -0.000000951 0.000000379 6 7 0.000003603 -0.000002895 -0.000000307 7 7 0.000005902 -0.000002296 0.000000225 8 7 -0.000001251 0.000000917 0.000000071 9 7 -0.000003357 -0.000006238 -0.000002811 10 6 0.000004745 -0.000003643 -0.000000390 11 6 0.000005076 -0.000000621 0.000000716 12 6 0.000002499 0.000000367 0.000000539 13 6 0.000000297 0.000000846 0.000000278 14 6 -0.000000791 0.000002530 0.000000716 15 6 -0.000002999 0.000002832 0.000000496 16 6 -0.000000680 0.000002343 0.000000733 17 6 -0.000000441 0.000002994 0.000000970 18 6 -0.000000983 0.000001092 0.000000064 19 6 -0.000002629 -0.000005214 -0.000002045 20 6 -0.000001458 -0.000000461 -0.000000314 21 6 -0.000001002 -0.000000383 -0.000000354 22 6 -0.000001426 -0.000001860 -0.000000926 23 6 -0.000002476 -0.000003449 -0.000001594 24 6 -0.000002967 -0.000003545 -0.000001835 25 6 -0.000002416 -0.000002061 -0.000001178 26 6 0.000000310 0.000000837 0.000000345 27 6 -0.000000704 -0.000000422 -0.000000290 28 6 -0.000000810 -0.000000160 -0.000000149 29 6 0.000000334 0.000001233 0.000000436 30 6 0.000001361 0.000002483 0.000001090 31 6 0.000001287 0.000002329 0.000000988 32 1 0.000005136 -0.000005149 -0.000000842 33 1 0.000005373 0.000000831 0.000001220 34 1 -0.000001021 -0.000000897 -0.000000571 35 1 -0.000000036 0.000003817 0.000001286 36 1 -0.000000091 0.000003461 0.000001183 37 1 -0.000000169 0.000000858 0.000000237 38 1 -0.000001003 -0.000001853 -0.000000773 39 1 -0.000003645 -0.000004812 -0.000002279 40 1 -0.000002884 -0.000002097 -0.000001200 41 1 -0.000001579 -0.000001487 -0.000000789 42 1 0.000000275 0.000001333 0.000000514 43 1 0.000002179 0.000003636 0.000001641 44 1 0.000003146 0.000001859 0.000001178 45 1 0.000002400 -0.000000027 0.000000420 46 1 -0.000003829 0.000001492 -0.000000177 47 1 -0.000003788 0.000004043 0.000000701 48 1 -0.000003075 0.000002940 0.000000437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006238 RMS 0.000002236 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 0.000000040 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 95 DE= -1.23D-11 DEPred=-3.23D-11 R= 3.80D-01 Trust test= 3.80D-01 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00216 0.00250 0.00290 0.00349 0.00612 Eigenvalues --- 0.00859 0.01143 0.01385 0.01690 0.01794 Eigenvalues --- 0.01840 0.01890 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02193 0.02227 0.02236 0.02242 Eigenvalues --- 0.02249 0.02257 0.02269 0.02281 0.02289 Eigenvalues --- 0.02299 0.02312 0.02321 0.02328 0.02538 Eigenvalues --- 0.02650 0.02743 0.02962 0.03878 0.04615 Eigenvalues --- 0.04985 0.05137 0.05379 0.05457 0.05624 Eigenvalues --- 0.05704 0.05891 0.06109 0.06511 0.06874 Eigenvalues --- 0.07521 0.08043 0.08309 0.09626 0.12814 Eigenvalues --- 0.15427 0.15548 0.15864 0.15906 0.15986 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16010 Eigenvalues --- 0.16046 0.16076 0.16231 0.16915 0.17398 Eigenvalues --- 0.19056 0.19351 0.20781 0.22053 0.22183 Eigenvalues --- 0.22840 0.22930 0.23173 0.23906 0.23947 Eigenvalues --- 0.24464 0.24611 0.24743 0.24988 0.25005 Eigenvalues --- 0.25344 0.25581 0.25801 0.26221 0.27162 Eigenvalues --- 0.29518 0.29874 0.30919 0.31727 0.32283 Eigenvalues --- 0.33489 0.34291 0.34738 0.34955 0.35036 Eigenvalues --- 0.35099 0.35184 0.35320 0.35842 0.35946 Eigenvalues --- 0.35955 0.35990 0.36024 0.36096 0.36166 Eigenvalues --- 0.36404 0.36486 0.36590 0.36888 0.38111 Eigenvalues --- 0.39360 0.40823 0.41585 0.42491 0.42919 Eigenvalues --- 0.43258 0.43913 0.46104 0.46246 0.46748 Eigenvalues --- 0.47158 0.47455 0.47603 0.48141 0.48328 Eigenvalues --- 0.48830 0.49372 0.50280 0.52212 0.52911 Eigenvalues --- 0.53313 0.53761 0.54811 0.55853 0.60242 Eigenvalues --- 0.63715 0.67292 1.28794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-3.49763618D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.15966281D-03 Quartic linear search produced a step of -0.37372. Iteration 1 RMS(Cart)= 0.00002129 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 -0.00000 0.00000 0.00000 3.27244 R2 3.23561 -0.00000 0.00000 -0.00000 0.00000 3.23561 R3 2.56298 0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 -0.00000 -0.00000 0.00000 -0.00000 2.65388 R6 1.83695 -0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 -0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 -0.00000 -0.00000 0.00000 -0.00000 2.72467 R10 2.49224 -0.00000 -0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 -0.00000 -0.00000 0.00000 -0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 -0.00000 -0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 -0.00000 -0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 -0.00000 -0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 0.00000 -0.00000 0.00000 0.00000 2.03574 R18 2.92489 -0.00000 -0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 0.00000 0.00000 -0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 0.00000 -0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 -0.00000 -0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 0.00000 -0.00000 0.00000 -0.00000 2.83372 R25 2.05928 0.00000 -0.00000 0.00000 0.00000 2.05928 R26 2.05658 -0.00000 -0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 0.00000 -0.00000 0.00000 0.00000 2.58387 R30 2.03352 -0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 0.00000 -0.00000 0.00000 -0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 -0.00000 -0.00000 0.00000 -0.00000 2.64321 R34 2.64204 0.00000 -0.00000 0.00000 0.00000 2.64204 R35 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 0.00000 0.00000 -0.00000 0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 0.00000 -0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 -0.00000 0.00000 -0.00000 0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 -0.00000 -0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 -0.00000 -0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 -0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 0.00000 -0.00000 0.00000 0.00000 2.62281 R49 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 -0.00000 -0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 -0.00000 0.00000 -0.00000 0.00000 1.56190 A2 1.85595 -0.00000 0.00000 -0.00000 0.00000 1.85595 A3 1.91577 0.00000 0.00000 -0.00000 0.00000 1.91577 A4 2.12652 -0.00000 0.00000 -0.00000 -0.00000 2.12652 A5 2.23828 0.00000 -0.00000 0.00000 0.00000 2.23828 A6 1.78433 -0.00000 -0.00000 -0.00000 -0.00000 1.78433 A7 1.78512 -0.00000 -0.00000 -0.00000 -0.00000 1.78512 A8 1.95843 -0.00000 -0.00000 -0.00000 -0.00000 1.95843 A9 2.01205 0.00000 0.00000 0.00000 0.00000 2.01205 A10 2.12104 -0.00000 -0.00000 0.00000 0.00000 2.12104 A11 2.15007 -0.00000 -0.00000 -0.00000 -0.00000 2.15007 A12 1.92748 -0.00000 -0.00000 0.00000 0.00000 1.92748 A13 2.13866 0.00000 -0.00000 0.00000 -0.00000 2.13866 A14 2.21698 -0.00000 0.00000 -0.00000 0.00000 2.21698 A15 1.97194 0.00000 0.00000 0.00000 0.00000 1.97194 A16 1.87898 -0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.88470 -0.00000 -0.00000 -0.00000 -0.00000 1.88470 A18 1.93174 -0.00000 -0.00000 0.00000 0.00000 1.93174 A19 1.89592 -0.00000 -0.00000 -0.00000 -0.00000 1.89592 A20 1.89888 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 0.000130 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.459630D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901845 8.101465 6.704201 2 9 0 -1.704622 11.027370 3.033247 3 9 0 2.317912 9.179432 -0.077777 4 8 0 1.178724 8.316904 4.486447 5 7 0 1.080405 11.284855 4.982748 6 7 0 2.362993 11.070274 5.339866 7 7 0 2.165390 13.019799 4.214701 8 7 0 -0.479054 7.325831 6.511563 9 7 0 3.573594 4.012782 12.031500 10 6 0 2.969513 12.137797 4.858357 11 6 0 0.983843 12.443667 4.310757 12 6 0 0.046629 10.313048 5.239231 13 6 0 0.063798 9.133622 4.237088 14 6 0 -1.256568 8.316976 4.394170 15 6 0 -1.258397 7.086948 3.485869 16 6 0 -1.425894 7.893481 5.822669 17 6 0 -2.170087 7.374649 8.070926 18 6 0 -0.876434 7.028210 7.795200 19 6 0 2.818880 4.523996 11.315293 20 6 0 0.069649 6.386336 8.713030 21 6 0 -0.206010 6.278554 10.080082 22 6 0 0.689024 5.667115 10.935957 23 6 0 1.889062 5.153222 10.434089 24 6 0 2.177878 5.258815 9.071002 25 6 0 1.273046 5.869974 8.223226 26 6 0 0.190194 9.631057 2.809688 27 6 0 1.219909 9.176778 1.992220 28 6 0 1.314252 9.633875 0.690917 29 6 0 0.417199 10.536733 0.151822 30 6 0 -0.612061 11.000287 0.959349 31 6 0 -0.703514 10.541401 2.257951 32 1 0 4.029065 12.287927 4.982872 33 1 0 0.047271 12.817218 3.931556 34 1 0 1.001544 7.861359 5.326691 35 1 0 -2.084781 8.971401 4.123441 36 1 0 -2.727160 7.231278 8.980369 37 1 0 -1.121364 6.686715 10.484306 38 1 0 0.469725 5.590270 11.990838 39 1 0 3.104905 4.861025 8.684498 40 1 0 1.490049 5.946657 7.168366 41 1 0 1.939315 8.473072 2.378990 42 1 0 0.526701 10.868999 -0.869545 43 1 0 -1.338840 11.711826 0.596619 44 1 0 -0.907928 10.830799 5.206124 45 1 0 0.197126 9.919347 6.241629 46 1 0 -0.406019 6.452283 3.720471 47 1 0 -2.172336 6.512841 3.626478 48 1 0 -1.194040 7.384744 2.440862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844602 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649289 4.215698 4.782661 0.000000 5 N 5.381049 3.409286 5.618999 3.010767 0.000000 6 N 6.196269 4.676305 5.738307 3.116386 1.348558 7 N 7.487622 4.510278 5.761689 4.812960 2.185662 8 N 2.551202 5.225140 7.394475 2.798490 4.521400 9 N 9.328920 12.571100 13.225188 9.010476 10.429954 10 C 7.360160 5.139223 5.791540 4.236091 2.076466 11 C 6.299354 3.296327 5.629761 4.135096 1.343035 12 C 3.966199 2.905771 5.891892 2.415143 1.441834 13 C 3.993373 2.857066 4.868387 1.404375 2.493452 14 C 2.844226 3.065795 5.789564 2.437040 3.823110 15 C 3.753375 3.991354 5.465167 2.907492 5.033197 16 C 1.731700 4.204738 7.105281 2.957839 4.299816 17 C 1.712212 6.239972 9.476326 4.995085 5.949139 18 C 2.538591 6.273386 8.764438 4.102713 5.464259 19 C 8.172340 11.460725 12.317715 7.981816 9.425106 20 C 3.975781 7.546335 9.493912 4.777148 6.239561 21 C 4.689041 8.628731 10.861279 6.112374 7.259527 22 C 6.060376 9.844527 11.674416 6.989804 8.194686 23 C 6.749592 10.109038 11.264707 6.774062 8.244269 24 C 6.283787 9.208937 9.954446 5.600746 7.364199 25 C 4.971589 7.899438 8.997272 4.467648 6.313378 26 C 5.202652 2.364317 3.615052 2.348555 2.872231 27 C 6.352000 3.614043 2.343183 2.638607 3.661517 28 C 7.502222 4.067178 1.343407 4.019805 4.604372 29 C 7.738233 3.611850 2.346847 4.929152 4.933293 30 C 6.830051 2.344243 3.602206 4.779945 4.374147 31 C 5.527665 1.356269 4.054578 3.668433 3.340600 32 H 8.278100 6.185888 6.180693 4.913238 3.114602 33 H 6.214754 2.660760 5.870609 4.673427 2.126148 34 H 4.146278 4.754665 5.716504 0.972072 3.441633 35 H 2.843361 2.357976 6.089107 3.348225 4.013588 36 H 2.443088 7.129106 10.549790 6.052260 6.849088 37 H 4.411442 8.642902 11.384193 6.627385 7.500521 38 H 6.754414 10.701789 12.725933 8.015803 9.050666 39 H 7.106551 9.648420 9.800279 5.768614 7.685515 40 H 4.913998 7.288263 7.977643 3.592726 5.782827 41 H 6.502489 4.497863 2.584180 2.245943 3.927264 42 H 8.762180 4.498407 2.586498 5.968666 5.893120 43 H 7.265001 2.557231 4.498852 5.744074 5.027244 44 H 3.697188 2.322662 6.407236 3.345404 2.051715 45 H 3.622469 3.890768 6.706721 2.571386 2.056593 46 H 4.225114 4.805212 5.411454 2.564165 5.211195 47 H 3.539532 4.577297 6.402698 3.901768 5.932277 48 H 4.648262 3.725632 4.679557 3.268540 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844683 6.685053 0.000000 9 N 9.800598 12.008819 7.607230 0.000000 10 C 1.318834 1.356036 6.146603 10.855172 0.000000 11 C 2.201665 1.318032 5.759849 11.721626 2.082381 12 C 2.439070 3.586825 3.289170 9.913009 3.466703 13 C 3.202036 4.418095 2.955678 9.964664 4.225426 14 C 4.645019 5.818810 2.463787 10.009263 5.716109 15 C 5.693738 6.888559 3.133571 10.287198 6.728300 16 C 4.967975 6.462354 1.301272 8.865906 6.185767 17 C 6.454855 8.095342 2.300780 7.744557 7.708675 18 C 5.732436 7.613921 1.376304 6.844106 7.037345 19 C 8.875095 11.091624 6.465482 1.159261 9.984221 20 C 6.211034 8.284318 2.455643 5.378069 7.506465 21 C 7.213183 9.245033 3.729031 4.819456 8.466469 22 C 7.956917 10.070596 4.867341 3.501111 9.165565 23 C 7.822227 10.031958 5.070938 2.586498 9.002248 24 C 6.908596 9.155145 4.228778 3.502167 8.105150 25 C 6.045235 8.245274 2.849414 4.821269 7.313409 26 C 3.632381 4.166417 4.412011 11.316105 4.266779 27 C 4.012318 4.538961 5.170777 11.532295 4.476996 28 C 4.977532 4.960441 6.513289 12.857299 5.135862 29 C 5.566559 5.072355 7.180492 13.915873 5.588308 30 C 5.295731 4.731805 6.659309 13.745452 5.415151 31 C 4.379653 4.266372 5.336992 12.507549 4.775114 32 H 2.094259 2.144530 6.876222 10.879735 1.077355 33 H 3.224549 2.146541 6.090056 12.472455 3.140075 34 H 3.485807 5.403754 1.970503 8.147481 4.730768 35 H 5.066325 5.870419 3.315025 10.915242 6.009331 36 H 7.341717 8.952967 3.340348 7.705039 8.574205 37 H 7.604051 9.498350 4.074766 5.620174 8.837470 38 H 8.823284 10.887676 5.825359 3.481972 9.999567 39 H 7.091669 9.350261 4.862271 3.484480 8.222476 40 H 5.509709 7.694775 2.492163 5.633037 6.771645 41 H 3.961280 4.908530 4.923701 10.758066 4.542992 42 H 6.478369 5.758542 8.249021 14.924082 6.355001 43 H 6.050913 5.203935 7.413686 14.634336 6.075012 44 H 3.282402 3.901273 3.764692 10.637441 4.106548 45 H 2.613196 4.194676 2.693772 8.933681 3.810655 46 H 5.622785 7.070267 2.925511 9.532139 6.709253 47 H 6.653954 7.842345 3.442655 10.483816 7.719862 48 H 5.885562 6.796037 4.133435 11.228571 6.765425 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436322 1.547783 0.000000 14 C 4.696379 2.529180 1.560433 0.000000 15 C 5.865366 3.896806 2.549785 1.529047 0.000000 16 C 5.366274 2.891890 2.504236 1.499542 2.477738 17 C 7.055572 4.643976 4.773106 3.903977 4.683663 18 C 6.702920 4.263236 4.239923 3.656832 4.326624 19 C 10.730893 8.838384 8.884824 8.882449 9.191996 20 C 7.543674 5.242793 5.251825 4.913122 5.438546 21 C 8.526986 6.306728 6.508824 6.130941 6.726416 22 C 9.481659 7.379028 7.568515 7.321343 7.830210 23 C 9.563745 7.550160 7.588017 7.508991 7.869153 24 C 8.701020 6.691036 6.546005 6.559003 6.807625 25 C 7.655357 5.490831 5.291783 5.200810 5.507429 26 C 3.285401 2.527529 1.516868 2.516051 3.004685 27 C 4.012967 3.634663 2.525448 3.555497 3.569366 28 C 4.594273 4.770252 3.793312 4.696533 4.573523 29 C 4.610230 5.105790 4.333937 5.072114 5.081782 30 C 3.982736 4.384468 3.832074 4.406080 4.702688 31 C 3.267996 3.082675 2.547075 3.133268 3.707955 32 H 3.122398 4.452602 5.121443 6.637238 7.566271 33 H 1.077265 2.825045 3.696282 4.708098 5.894014 34 H 4.693610 2.632544 1.919701 2.485206 3.015903 35 H 4.637690 2.754617 2.157689 1.089726 2.154199 36 H 7.921226 5.584561 5.822978 4.937064 5.689255 37 H 8.699833 6.482693 6.813200 6.306011 7.011211 38 H 10.306164 8.250324 8.534680 8.253749 8.806870 39 H 9.006941 7.137750 6.876255 7.026589 7.142751 40 H 7.115709 4.987022 4.558873 4.567108 4.734448 41 H 4.517773 3.892140 2.721474 3.781400 3.656759 42 H 5.433607 6.152780 5.413272 6.115519 6.038221 43 H 4.441313 5.042812 4.676275 5.094425 5.453782 44 H 2.642314 1.086435 2.182589 2.664606 4.135037 45 H 3.274047 1.087406 2.157157 2.844982 4.211324 46 H 6.178741 4.173372 2.770776 2.157402 1.088295 47 H 6.753103 4.686828 3.498804 2.163998 1.088418 48 H 5.816561 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598630 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713988 3.015913 2.496426 3.708662 1.398727 22 C 5.964504 4.393016 3.763987 2.446815 2.417087 23 C 6.305804 5.195764 4.257615 1.427237 2.791573 24 C 5.520897 4.937783 3.753298 2.446975 2.417453 25 C 4.140234 3.760639 2.478907 3.709735 1.398107 26 C 3.835227 6.192167 5.724320 10.263400 6.737373 27 C 4.829023 7.189604 6.533419 10.541573 7.367425 28 C 6.072252 8.468132 7.877780 11.884954 8.743560 29 C 6.522444 8.910951 8.509080 12.905199 9.520550 30 C 5.828073 8.133094 7.910508 12.686972 9.048361 31 C 4.498947 6.780106 6.559995 11.430304 7.715594 32 H 7.054997 8.491517 7.722546 10.091715 8.026196 33 H 5.476286 7.188367 7.020939 11.444602 8.013691 34 H 2.477797 4.222198 3.211615 7.092535 3.809385 35 H 2.117408 4.259053 4.326419 9.774867 5.691086 36 H 3.478919 1.076091 2.207046 6.598470 2.933861 37 H 4.824923 2.719829 2.721746 4.570931 2.155494 38 H 6.851603 5.051566 4.634997 2.666802 3.396735 39 H 6.157435 5.875399 4.619373 2.667673 3.397083 40 H 3.755496 4.031174 2.676363 4.581131 2.144025 41 H 4.849689 7.105762 6.273069 9.809502 6.926051 42 H 7.579714 9.970716 9.581140 13.927793 10.589094 43 H 6.472938 8.681437 8.600560 13.558816 9.809221 44 H 3.045694 4.663165 4.600433 9.538700 5.745198 45 H 2.629421 3.927533 3.453228 7.856556 4.313495 46 H 2.745257 4.784261 4.142028 8.473463 5.015601 47 H 2.699370 4.527233 4.395817 9.380064 5.560172 48 H 3.427709 5.714053 5.375586 10.151006 6.475633 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397344 0.000000 25 C 2.408830 2.782291 2.404397 1.382375 0.000000 26 C 8.015915 9.055270 9.003813 7.891225 6.680173 27 C 8.708987 9.622370 9.375602 8.147225 7.054304 28 C 10.085921 11.003951 10.739463 9.492777 8.420470 29 C 10.820852 11.835736 11.699299 10.512287 9.362621 30 C 10.278493 11.387197 11.411156 10.322168 9.090525 31 C 8.922170 10.050155 10.129322 9.089873 7.830295 32 H 8.945947 9.509482 9.230352 8.339551 7.699717 33 H 8.979012 10.029828 10.218218 9.385246 8.257430 34 H 5.153464 6.031272 5.848693 4.709231 3.525513 35 H 6.801675 8.063664 8.378198 7.512117 6.140202 36 H 2.910886 4.235711 5.266985 5.287554 4.292792 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398984 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384331 2.136880 1.079676 41 H 8.290063 9.091661 8.712551 7.427744 6.432350 42 H 11.895520 12.901776 12.739635 11.533214 10.403161 43 H 10.988168 12.147126 12.256038 11.217121 9.955617 44 H 6.706049 7.876857 8.209120 7.450267 6.202365 45 H 5.305810 6.352964 6.569271 5.800801 4.634841 46 H 6.365127 7.340221 7.213018 6.060451 4.840779 47 H 6.750581 7.895006 8.042828 7.080944 5.780486 48 H 7.781874 8.869207 8.853073 7.736159 6.466589 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385750 1.380329 32 H 5.149622 5.149233 5.730191 6.281028 6.275890 33 H 3.380922 4.288229 4.716000 4.429881 3.545415 34 H 3.182047 3.591198 4.972927 5.854772 5.615181 35 H 2.708617 3.937672 4.875912 4.948124 4.036925 36 H 7.235137 8.258241 9.529979 9.937619 9.111302 37 H 8.324007 9.154097 10.513251 11.133285 10.468576 38 H 10.034920 10.648858 12.031300 12.830922 12.334192 39 H 8.109386 8.183246 9.480711 10.594527 10.544397 40 H 5.853418 6.107302 7.455456 8.452910 8.277072 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371301 2.159251 1.079847 44 H 2.896232 4.194360 5.172795 5.233394 4.260441 45 H 3.444035 4.433393 5.669204 6.124978 5.452127 46 H 3.360001 3.612944 4.718056 5.485953 5.324527 47 H 3.996495 4.612449 5.524008 5.913597 5.448413 48 H 2.664219 3.039706 3.796370 4.215546 3.950409 31 32 33 34 35 31 C 0.000000 32 H 5.733485 0.000000 33 H 2.923007 4.152120 0.000000 34 H 4.416674 5.373881 5.236179 0.000000 35 H 2.802294 7.008358 4.401452 3.493623 0.000000 36 H 7.761634 9.337893 8.024382 5.258288 5.199079 37 H 9.094290 9.389689 9.049160 5.699782 6.827046 38 H 10.982681 10.326621 10.833249 7.060562 8.936078 39 H 9.384628 8.349550 9.759129 4.970011 8.039358 40 H 7.073582 7.171798 7.730663 2.701201 5.585700 41 H 3.358152 5.069553 4.986170 3.153181 4.414158 42 H 3.376682 6.966398 5.203458 6.903964 5.945639 43 H 2.129215 6.955970 3.776903 6.532769 4.528226 44 H 2.969387 5.152375 2.546132 3.532448 2.452458 45 H 4.131318 4.677435 3.708982 2.391550 3.254600 46 H 4.352971 7.437632 6.384546 2.558647 3.053945 47 H 4.501067 8.581888 6.690657 3.844833 2.509812 48 H 3.199775 7.601569 5.768431 3.657289 2.478300 36 37 38 39 40 36 H 0.000000 37 H 2.266486 0.000000 38 H 4.687847 2.450183 0.000000 39 H 6.302272 4.943056 4.290438 0.000000 40 H 4.766388 4.285163 4.942096 2.466783 0.000000 41 H 8.179013 8.846184 10.141887 7.359682 5.433483 42 H 10.992790 12.211370 13.901715 11.576815 9.474466 43 H 9.606768 11.093484 13.060344 11.493221 9.188451 44 H 5.523683 6.714029 8.682938 7.990001 5.784075 45 H 4.824713 5.494418 7.201988 6.325300 4.279341 46 H 5.801815 6.805596 8.361158 6.284923 3.967204 47 H 5.430297 6.940070 8.820099 7.494087 5.126265 48 H 6.718569 8.074003 9.858514 7.989561 5.623320 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653854 6.242866 4.712688 0.000000 45 H 4.477378 7.181870 6.118685 1.767529 0.000000 46 H 3.373982 6.437826 6.188005 4.650858 4.329036 47 H 4.722754 6.817268 6.074883 4.768519 4.904860 48 H 3.317560 5.104878 4.705936 4.427621 4.775499 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390042 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4043964399 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3645512930 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000009 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= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 830. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2602 39. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 830. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1365 9. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000151 0.000004287 0.000001497 2 9 0.000002414 0.000003525 0.000001614 3 9 -0.000001751 -0.000001435 -0.000000812 4 8 -0.000000756 -0.000000950 -0.000000479 5 7 0.000003628 -0.000000904 0.000000315 6 7 0.000003666 -0.000002930 -0.000000319 7 7 0.000005791 -0.000002408 0.000000286 8 7 -0.000001077 0.000000903 -0.000000022 9 7 -0.000003217 -0.000006330 -0.000002691 10 6 0.000004874 -0.000003507 -0.000000407 11 6 0.000005102 -0.000000563 0.000000667 12 6 0.000002438 0.000000449 0.000000587 13 6 0.000000263 0.000000695 0.000000262 14 6 -0.000000818 0.000002549 0.000000751 15 6 -0.000003020 0.000002802 0.000000427 16 6 -0.000000926 0.000002511 0.000000573 17 6 -0.000000460 0.000002932 0.000000873 18 6 -0.000001107 0.000001127 0.000000432 19 6 -0.000003015 -0.000004943 -0.000002382 20 6 -0.000001450 -0.000000464 -0.000000381 21 6 -0.000000960 -0.000000407 -0.000000258 22 6 -0.000001343 -0.000001946 -0.000000946 23 6 -0.000002355 -0.000003525 -0.000001549 24 6 -0.000002902 -0.000003568 -0.000001620 25 6 -0.000002408 -0.000002073 -0.000001142 26 6 0.000000276 0.000000904 0.000000334 27 6 -0.000000782 -0.000000380 -0.000000236 28 6 -0.000000723 -0.000000197 -0.000000189 29 6 0.000000276 0.000001246 0.000000465 30 6 0.000001334 0.000002502 0.000001127 31 6 0.000001344 0.000002295 0.000001032 32 1 0.000005141 -0.000005183 -0.000000839 33 1 0.000005412 0.000000787 0.000001249 34 1 -0.000001005 -0.000000936 -0.000000484 35 1 0.000000001 0.000003776 0.000001301 36 1 -0.000000106 0.000003466 0.000001142 37 1 -0.000000178 0.000000799 0.000000230 38 1 -0.000001025 -0.000001859 -0.000000835 39 1 -0.000003677 -0.000004766 -0.000002291 40 1 -0.000002851 -0.000002072 -0.000001255 41 1 -0.000001570 -0.000001519 -0.000000793 42 1 0.000000274 0.000001338 0.000000495 43 1 0.000002195 0.000003634 0.000001626 44 1 0.000003186 0.000001846 0.000001199 45 1 0.000002384 -0.000000006 0.000000446 46 1 -0.000003806 0.000001489 -0.000000167 47 1 -0.000003767 0.000004057 0.000000705 48 1 -0.000003095 0.000002952 0.000000461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006330 RMS 0.000002235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000030 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 96 DE= 1.59D-11 DEPred=-1.46D-11 R=-1.09D+00 Trust test=-1.09D+00 RLast= 5.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00200 0.00237 0.00297 0.00349 0.00616 Eigenvalues --- 0.00859 0.01142 0.01384 0.01691 0.01794 Eigenvalues --- 0.01841 0.01891 0.01927 0.02110 0.02123 Eigenvalues --- 0.02183 0.02193 0.02227 0.02237 0.02242 Eigenvalues --- 0.02249 0.02257 0.02269 0.02281 0.02289 Eigenvalues --- 0.02299 0.02312 0.02321 0.02328 0.02544 Eigenvalues --- 0.02659 0.02741 0.02956 0.03881 0.04621 Eigenvalues --- 0.04987 0.05162 0.05378 0.05462 0.05624 Eigenvalues --- 0.05705 0.05888 0.06129 0.06512 0.06901 Eigenvalues --- 0.07521 0.08132 0.08346 0.09631 0.12822 Eigenvalues --- 0.15435 0.15570 0.15869 0.15904 0.15987 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16010 Eigenvalues --- 0.16049 0.16081 0.16231 0.16941 0.17397 Eigenvalues --- 0.19053 0.19349 0.20734 0.22053 0.22175 Eigenvalues --- 0.22854 0.22922 0.23175 0.23904 0.23944 Eigenvalues --- 0.24420 0.24612 0.24747 0.24990 0.25009 Eigenvalues --- 0.25362 0.25578 0.25802 0.26265 0.27160 Eigenvalues --- 0.29535 0.29887 0.30928 0.31727 0.32346 Eigenvalues --- 0.33472 0.34280 0.34750 0.34955 0.35037 Eigenvalues --- 0.35101 0.35192 0.35325 0.35842 0.35947 Eigenvalues --- 0.35956 0.35990 0.36023 0.36100 0.36165 Eigenvalues --- 0.36404 0.36485 0.36607 0.36860 0.38124 Eigenvalues --- 0.39359 0.40838 0.41550 0.42490 0.42937 Eigenvalues --- 0.43294 0.43939 0.46117 0.46257 0.46765 Eigenvalues --- 0.47176 0.47459 0.47606 0.48158 0.48358 Eigenvalues --- 0.48834 0.49364 0.50282 0.52190 0.52893 Eigenvalues --- 0.53313 0.53760 0.54813 0.55883 0.60238 Eigenvalues --- 0.63700 0.67278 1.28783 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-9.98038005D-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= 2.00001460D-03 Skip linear search -- no minimum in search direction. 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 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 -0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65388 R6 1.83695 0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 -0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05307 -0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 -0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 -0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 -0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 -0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 -0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 -0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 -0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 -0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 -0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85595 0.00000 0.00000 -0.00000 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-0.00000 0.00000 0.00000 0.00000 -0.00195 D104 3.13706 0.00000 0.00000 0.00000 0.00000 3.13706 D105 0.02911 0.00000 0.00000 -0.00000 -0.00000 0.02911 D106 -3.13400 0.00000 0.00000 0.00000 0.00000 -3.13400 D107 -3.11849 -0.00000 0.00000 -0.00000 -0.00000 -3.11849 D108 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D109 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D110 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D111 0.00276 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D112 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D113 -3.13831 -0.00000 0.00000 -0.00000 -0.00000 -3.13831 D114 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00169 D115 0.00455 -0.00000 0.00000 -0.00000 -0.00000 0.00455 D116 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D117 -0.00481 -0.00000 0.00000 -0.00000 -0.00000 -0.00481 D118 3.13356 0.00000 0.00000 0.00000 0.00000 3.13356 D119 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12212 0.00000 0.00000 0.00000 0.00000 3.12212 D122 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D123 -0.01631 0.00000 0.00000 0.00000 0.00000 -0.01631 D124 -3.13658 0.00000 0.00000 0.00000 0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.501959D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901851 8.101452 6.704196 2 9 0 -1.704615 11.027378 3.033255 3 9 0 2.317900 9.179425 -0.077784 4 8 0 1.178722 8.316895 4.486442 5 7 0 1.080416 11.284849 4.982745 6 7 0 2.363006 11.070261 5.339849 7 7 0 2.165400 13.019793 4.214698 8 7 0 -0.479054 7.325835 6.511566 9 7 0 3.573597 4.012801 12.031509 10 6 0 2.969525 12.137785 4.858341 11 6 0 0.983851 12.443665 4.310761 12 6 0 0.046638 10.313044 5.239233 13 6 0 0.063799 9.133619 4.237088 14 6 0 -1.256570 8.316979 4.394172 15 6 0 -1.258406 7.086953 3.485868 16 6 0 -1.425896 7.893482 5.822669 17 6 0 -2.170094 7.374634 8.070922 18 6 0 -0.876437 7.028207 7.795200 19 6 0 2.818882 4.524011 11.315300 20 6 0 0.069646 6.386336 8.713032 21 6 0 -0.206026 6.278528 10.080079 22 6 0 0.689009 5.667095 10.935956 23 6 0 1.889063 5.153231 10.434094 24 6 0 2.177893 5.258850 9.071012 25 6 0 1.273059 5.870004 8.223234 26 6 0 0.190194 9.631057 2.809688 27 6 0 1.219904 9.176773 1.992217 28 6 0 1.314245 9.633872 0.690914 29 6 0 0.417195 10.536735 0.151823 30 6 0 -0.612060 11.000294 0.959354 31 6 0 -0.703511 10.541406 2.257956 32 1 0 4.029079 12.287910 4.982847 33 1 0 0.047277 12.817222 3.931571 34 1 0 1.001543 7.861354 5.326688 35 1 0 -2.084781 8.971408 4.123445 36 1 0 -2.727171 7.231257 8.980361 37 1 0 -1.121393 6.686665 10.484298 38 1 0 0.469698 5.590230 11.990833 39 1 0 3.104933 4.861083 8.684514 40 1 0 1.490073 5.946706 7.168378 41 1 0 1.939307 8.473063 2.378983 42 1 0 0.526696 10.869003 -0.869544 43 1 0 -1.338837 11.711837 0.596628 44 1 0 -0.907918 10.830798 5.206131 45 1 0 0.197139 9.919342 6.241629 46 1 0 -0.406030 6.452284 3.720466 47 1 0 -2.172347 6.512849 3.626479 48 1 0 -1.194052 7.384751 2.440861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844609 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649293 4.215697 4.782661 0.000000 5 N 5.381065 3.409282 5.618998 3.010769 0.000000 6 N 6.196289 4.676298 5.738296 3.116385 1.348558 7 N 7.487638 4.510270 5.761692 4.812964 2.185662 8 N 2.551202 5.225138 7.394476 2.798490 4.521397 9 N 9.328920 12.571094 13.225194 9.010476 10.429943 10 C 7.360179 5.139215 5.791532 4.236093 2.076466 11 C 6.299367 3.296323 5.629768 4.135102 1.343035 12 C 3.966214 2.905770 5.891892 2.415144 1.441834 13 C 3.993379 2.857066 4.868387 1.404375 2.493452 14 C 2.844225 3.065795 5.789563 2.437039 3.823110 15 C 3.753366 3.991355 5.465165 2.907491 5.033196 16 C 1.731700 4.204738 7.105281 2.957840 4.299819 17 C 1.712212 6.239976 9.476327 4.995090 5.949154 18 C 2.538591 6.273386 8.764440 4.102716 5.464264 19 C 8.172340 11.460719 12.317720 7.981817 9.425096 20 C 3.975781 7.546333 9.493916 4.777151 6.239561 21 C 4.689041 8.628736 10.861289 6.112385 7.259545 22 C 6.060376 9.844529 11.674426 6.989813 8.194698 23 C 6.749593 10.109033 11.264712 6.774063 8.244262 24 C 6.283788 9.208925 9.954446 5.600738 7.364173 25 C 4.971590 7.899427 8.997270 4.467639 6.313353 26 C 5.202656 2.364317 3.615052 2.348555 2.872229 27 C 6.352002 3.614043 2.343183 2.638607 3.661516 28 C 7.502223 4.067178 1.343407 4.019804 4.604370 29 C 7.738234 3.611850 2.346847 4.929152 4.933290 30 C 6.830054 2.344243 3.602206 4.779945 4.374142 31 C 5.527670 1.356269 4.054578 3.668433 3.340596 32 H 8.278120 6.185879 6.180680 4.913238 3.114602 33 H 6.214764 2.660759 5.870624 4.673434 2.126148 34 H 4.146283 4.754665 5.716505 0.972072 3.441633 35 H 2.843361 2.357977 6.089105 3.348225 4.013587 36 H 2.443088 7.129111 10.549792 6.052266 6.849106 37 H 4.411442 8.642915 11.384207 6.627402 7.500556 38 H 6.754414 10.701796 12.725946 8.015816 9.050688 39 H 7.106553 9.648402 9.800274 5.768599 7.685475 40 H 4.914000 7.288245 7.977634 3.592704 5.782783 41 H 6.502490 4.497862 2.584180 2.245943 3.927265 42 H 8.762181 4.498407 2.586498 5.968666 5.893116 43 H 7.265005 2.557231 4.498852 5.744074 5.027239 44 H 3.697202 2.322663 6.407238 3.345404 2.051715 45 H 3.622490 3.890769 6.706720 2.571385 2.056594 46 H 4.225106 4.805212 5.411451 2.564164 5.211195 47 H 3.539517 4.577299 6.402696 3.901767 5.932277 48 H 4.648254 3.725632 4.679555 3.268540 5.181230 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844683 6.685050 0.000000 9 N 9.800591 12.008808 7.607230 0.000000 10 C 1.318834 1.356036 6.146602 10.855165 0.000000 11 C 2.201665 1.318032 5.759845 11.721612 2.082381 12 C 2.439070 3.586825 3.289164 9.912998 3.466703 13 C 3.202033 4.418097 2.955676 9.964661 4.225425 14 C 4.645018 5.818810 2.463788 10.009265 5.716108 15 C 5.693735 6.888559 3.133576 10.287208 6.728298 16 C 4.967979 6.462356 1.301272 8.865907 6.185771 17 C 6.454875 8.095356 2.300780 7.744557 7.708695 18 C 5.732447 7.613927 1.376304 6.844107 7.037355 19 C 8.875090 11.091614 6.465483 1.159261 9.984216 20 C 6.211039 8.284319 2.455643 5.378069 7.506471 21 C 7.213211 9.245054 3.729033 4.819455 8.466497 22 C 7.956939 10.070612 4.867342 3.501110 9.165587 23 C 7.822225 10.031952 5.070939 2.586497 9.002245 24 C 6.908570 9.155118 4.228778 3.502166 8.105124 25 C 6.045210 8.245249 2.849413 4.821269 7.313384 26 C 3.632373 4.166416 4.412010 11.316103 4.266773 27 C 4.012309 4.538963 5.170778 11.532297 4.476990 28 C 4.977521 4.960442 6.513289 12.857302 5.135853 29 C 5.566547 5.072351 7.180492 13.915873 5.588297 30 C 5.295720 4.731799 6.659308 13.745449 5.415139 31 C 4.379644 4.266367 5.336991 12.507545 4.775105 32 H 2.094259 2.144530 6.876222 10.879730 1.077355 33 H 3.224549 2.146541 6.090050 12.472439 3.140075 34 H 3.485806 5.403757 1.970503 8.147481 4.730768 35 H 5.066323 5.870416 3.315024 10.915241 6.009329 36 H 7.341742 8.952985 3.340348 7.705040 8.574230 37 H 7.604098 9.498390 4.074769 5.620173 8.837518 38 H 8.823318 10.887704 5.825361 3.481971 9.999603 39 H 7.091623 9.350215 4.862270 3.484481 8.222428 40 H 5.509659 7.694730 2.492161 5.633036 6.771596 41 H 3.961273 4.908536 4.923702 10.758071 4.542989 42 H 6.478356 5.758538 8.249021 14.924084 6.354989 43 H 6.050902 5.203927 7.413685 14.634332 6.074999 44 H 3.282403 3.901272 3.764684 10.637426 4.106548 45 H 2.613198 4.194676 2.693766 8.933667 3.810657 46 H 5.622782 7.070268 2.925519 9.532153 6.709252 47 H 6.653952 7.842345 3.442661 10.483828 7.719861 48 H 5.885557 6.796037 4.133440 11.228582 6.765421 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436325 1.547783 0.000000 14 C 4.696379 2.529180 1.560432 0.000000 15 C 5.865368 3.896806 2.549785 1.529047 0.000000 16 C 5.366276 2.891892 2.504236 1.499542 2.477738 17 C 7.055583 4.643988 4.773111 3.903976 4.683658 18 C 6.702923 4.263238 4.239925 3.656833 4.326626 19 C 10.730882 8.838373 8.884822 8.882451 9.192005 20 C 7.543672 5.242790 5.251826 4.913123 5.438550 21 C 8.527001 6.306739 6.508832 6.130943 6.726416 22 C 9.481669 7.379034 7.568521 7.321345 7.830213 23 C 9.563736 7.550152 7.588015 7.508993 7.869161 24 C 8.700994 6.691013 6.545995 6.559003 6.807639 25 C 7.655332 5.490809 5.291773 5.200810 5.507443 26 C 3.285404 2.527529 1.516868 2.516051 3.004684 27 C 4.012973 3.634663 2.525448 3.555496 3.569365 28 C 4.594279 4.770252 3.793312 4.696532 4.573522 29 C 4.610233 5.105790 4.333937 5.072113 5.081781 30 C 3.982735 4.384467 3.832074 4.406080 4.702688 31 C 3.267995 3.082675 2.547075 3.133268 3.707954 32 H 3.122399 4.452602 5.121441 6.637237 7.566268 33 H 1.077265 2.825045 3.696287 4.708099 5.894018 34 H 4.693612 2.632542 1.919701 2.485207 3.015906 35 H 4.637689 2.754617 2.157689 1.089726 2.154199 36 H 7.921240 5.584574 5.822983 4.937063 5.689249 37 H 8.699865 6.482718 6.813215 6.306015 7.011207 38 H 10.306184 8.250337 8.534690 8.253752 8.806870 39 H 9.006900 7.137717 6.876239 7.026589 7.142768 40 H 7.115667 4.986985 4.558853 4.567107 4.734468 41 H 4.517781 3.892140 2.721474 3.781399 3.656757 42 H 5.433610 6.152779 5.413272 6.115518 6.038220 43 H 4.441311 5.042811 4.676275 5.094425 5.453782 44 H 2.642313 1.086435 2.182589 2.664605 4.135037 45 H 3.274046 1.087406 2.157157 2.844984 4.211325 46 H 6.178743 4.173372 2.770775 2.157402 1.088295 47 H 6.753104 4.686828 3.498804 2.163998 1.088418 48 H 5.816563 4.236165 2.804846 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716247 6.598631 5.684847 0.000000 20 C 3.586409 2.530904 1.466113 4.218809 0.000000 21 C 4.713989 3.015912 2.496426 3.708662 1.398727 22 C 5.964505 4.393015 3.763987 2.446814 2.417087 23 C 6.305804 5.195765 4.257616 1.427237 2.791573 24 C 5.520897 4.937784 3.753299 2.446974 2.417453 25 C 4.140234 3.760641 2.478908 3.709735 1.398107 26 C 3.835227 6.192171 5.724321 10.263398 6.737374 27 C 4.829023 7.189607 6.533421 10.541575 7.367427 28 C 6.072252 8.468134 7.877782 11.884956 8.743563 29 C 6.522444 8.910953 8.509081 12.905199 9.520551 30 C 5.828074 8.133097 7.910509 12.686970 9.048361 31 C 4.498947 6.780109 6.559996 11.430301 7.715594 32 H 7.055002 8.491539 7.722558 10.091713 8.026205 33 H 5.476285 7.188374 7.020938 11.444587 8.013685 34 H 2.477799 4.222203 3.211619 7.092535 3.809388 35 H 2.117408 4.259053 4.326419 9.774867 5.691086 36 H 3.478919 1.076091 2.207046 6.598471 2.933861 37 H 4.824926 2.719827 2.721746 4.570931 2.155495 38 H 6.851605 5.051565 4.634997 2.666802 3.396735 39 H 6.157435 5.875401 4.619373 2.667673 3.397083 40 H 3.755495 4.031177 2.676364 4.581130 2.144025 41 H 4.849689 7.105765 6.273072 9.809507 6.926055 42 H 7.579714 9.970718 9.581142 13.927794 10.589096 43 H 6.472938 8.681440 8.600561 13.558813 9.809220 44 H 3.045693 4.663173 4.600431 9.538687 5.745191 45 H 2.629425 3.927549 3.453232 7.856543 4.313492 46 H 2.745257 4.784257 4.142031 8.473476 5.015609 47 H 2.699369 4.527223 4.395817 9.380075 5.560176 48 H 3.427709 5.714048 5.375588 10.151017 6.475638 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398588 0.000000 24 C 2.782270 2.421043 1.397344 0.000000 25 C 2.408829 2.782291 2.404397 1.382375 0.000000 26 C 8.015923 9.055277 9.003813 7.891218 6.680165 27 C 8.708996 9.622378 9.375605 8.147221 7.054299 28 C 10.085930 11.003959 10.739466 9.492774 8.420466 29 C 10.820860 11.835743 11.699300 10.512282 9.362615 30 C 10.278500 11.387202 11.411155 10.322161 9.090517 31 C 8.922177 10.050160 10.129320 9.089864 7.830286 32 H 8.945980 9.509509 9.230353 8.339525 7.699693 33 H 8.979021 10.029832 10.218206 9.385220 8.257406 34 H 5.153474 6.031280 5.848694 4.709224 3.525504 35 H 6.801677 8.063665 8.378198 7.512116 6.140201 36 H 2.910883 4.235710 5.266987 5.287557 4.292795 37 H 1.080678 2.126282 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398984 3.862442 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384331 2.136880 1.079676 41 H 8.290073 9.091671 8.712556 7.427741 6.432346 42 H 11.895528 12.901783 12.739636 11.533210 10.403157 43 H 10.988174 12.147130 12.256035 11.217113 9.955609 44 H 6.706056 7.876858 8.209109 7.450244 6.202342 45 H 5.305823 6.352971 6.569260 5.800774 4.634814 46 H 6.365130 7.340227 7.213030 6.060469 4.840797 47 H 6.750576 7.895005 8.042838 7.080963 5.780505 48 H 7.781875 8.869210 8.853082 7.736173 6.466602 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380328 32 H 5.149614 5.149224 5.730177 6.281012 6.275876 33 H 3.380931 4.288241 4.716014 4.429894 3.545423 34 H 3.182047 3.591199 4.972927 5.854772 5.615181 35 H 2.708617 3.937671 4.875911 4.948123 4.036924 36 H 7.235141 8.258244 9.529981 9.937621 9.111305 37 H 8.324022 9.154111 10.513265 11.133298 10.468589 38 H 10.034930 10.648870 12.031312 12.830933 12.334201 39 H 8.109373 8.183236 9.480702 10.594516 10.544383 40 H 5.853401 6.107289 7.455444 8.452898 8.277058 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896233 4.194362 5.172797 5.233396 4.260443 45 H 3.444035 4.433392 5.669203 6.124977 5.452127 46 H 3.359999 3.612941 4.718054 5.485951 5.324526 47 H 3.996494 4.612447 5.524007 5.913597 5.448414 48 H 2.664218 3.039705 3.796369 4.215545 3.950408 31 32 33 34 35 31 C 0.000000 32 H 5.733473 0.000000 33 H 2.923013 4.152120 0.000000 34 H 4.416674 5.373882 5.236182 0.000000 35 H 2.802294 7.008355 4.401451 3.493624 0.000000 36 H 7.761638 9.337921 8.024390 5.258294 5.199079 37 H 9.094304 9.389743 9.049184 5.699798 6.827050 38 H 10.982689 10.326664 10.833261 7.060573 8.936079 39 H 9.384613 8.349499 9.759091 4.969997 8.039356 40 H 7.073566 7.171748 7.730625 2.701178 5.585698 41 H 3.358152 5.069547 4.986183 3.153181 4.414157 42 H 3.376682 6.966381 5.203470 6.903964 5.945639 43 H 2.129215 6.955954 3.776908 6.532769 4.528226 44 H 2.969388 5.152375 2.546130 3.532446 2.452458 45 H 4.131318 4.677437 3.708980 2.391547 3.254603 46 H 4.352970 7.437629 6.384550 2.558650 3.053945 47 H 4.501068 8.581885 6.690660 3.844835 2.509812 48 H 3.199775 7.601563 5.768436 3.657292 2.478299 36 37 38 39 40 36 H 0.000000 37 H 2.266479 0.000000 38 H 4.687844 2.450182 0.000000 39 H 6.302276 4.943056 4.290438 0.000000 40 H 4.766393 4.285163 4.942096 2.466782 0.000000 41 H 8.179015 8.846199 10.141900 7.359674 5.433470 42 H 10.992792 12.211383 13.901726 11.576805 9.474455 43 H 9.606771 11.093496 13.060352 11.493207 9.188437 44 H 5.523693 6.714049 8.682946 7.989969 5.784041 45 H 4.824732 5.494448 7.202003 6.325261 4.279297 46 H 5.801809 6.805593 8.361161 6.284946 3.967231 47 H 5.430285 6.940057 8.820093 7.494113 5.126294 48 H 6.718562 8.074000 9.858516 7.989579 5.623337 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653856 6.242868 4.712690 0.000000 45 H 4.477377 7.181869 6.118685 1.767529 0.000000 46 H 3.373978 6.437824 6.188004 4.650858 4.329037 47 H 4.722752 6.817267 6.074884 4.768519 4.904862 48 H 3.317558 5.104877 4.705936 4.427622 4.775500 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390042 0.0703935 0.0657190 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4043585026 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3645133556 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000005 -0.000007 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3272. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1366 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3272. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2605 46. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000174 0.000004354 0.000001448 2 9 0.000002361 0.000003538 0.000001662 3 9 -0.000001768 -0.000001421 -0.000000790 4 8 -0.000000774 -0.000000991 -0.000000429 5 7 0.000003776 -0.000000978 0.000000387 6 7 0.000003526 -0.000002814 -0.000000325 7 7 0.000005874 -0.000002179 0.000000215 8 7 -0.000001312 0.000000868 0.000000226 9 7 -0.000003270 -0.000006300 -0.000002749 10 6 0.000004854 -0.000003749 -0.000000350 11 6 0.000004988 -0.000000720 0.000000684 12 6 0.000002490 0.000000458 0.000000594 13 6 0.000000283 0.000000810 0.000000335 14 6 -0.000000794 0.000002556 0.000000673 15 6 -0.000003014 0.000002757 0.000000417 16 6 -0.000000532 0.000002318 0.000000879 17 6 -0.000000273 0.000002945 0.000000965 18 6 -0.000000876 0.000001132 -0.000000080 19 6 -0.000002734 -0.000005140 -0.000002098 20 6 -0.000001505 -0.000000429 -0.000000455 21 6 -0.000000971 -0.000000375 -0.000000361 22 6 -0.000001466 -0.000001857 -0.000000847 23 6 -0.000002449 -0.000003461 -0.000001641 24 6 -0.000002956 -0.000003538 -0.000001884 25 6 -0.000002465 -0.000002051 -0.000001141 26 6 0.000000319 0.000000818 0.000000375 27 6 -0.000000729 -0.000000395 -0.000000300 28 6 -0.000000781 -0.000000153 -0.000000201 29 6 0.000000316 0.000001210 0.000000486 30 6 0.000001368 0.000002495 0.000001054 31 6 0.000001331 0.000002317 0.000000984 32 1 0.000005171 -0.000005147 -0.000000838 33 1 0.000005389 0.000000835 0.000001215 34 1 -0.000001029 -0.000000892 -0.000000536 35 1 -0.000000037 0.000003816 0.000001281 36 1 -0.000000148 0.000003476 0.000001203 37 1 -0.000000178 0.000000838 0.000000250 38 1 -0.000000999 -0.000001848 -0.000000791 39 1 -0.000003665 -0.000004811 -0.000002275 40 1 -0.000002879 -0.000002111 -0.000001167 41 1 -0.000001576 -0.000001501 -0.000000786 42 1 0.000000270 0.000001333 0.000000519 43 1 0.000002181 0.000003635 0.000001634 44 1 0.000003183 0.000001840 0.000001194 45 1 0.000002369 -0.000000001 0.000000380 46 1 -0.000003827 0.000001508 -0.000000168 47 1 -0.000003780 0.000004056 0.000000707 48 1 -0.000003088 0.000002950 0.000000447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006300 RMS 0.000002236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000046 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 97 DE= -9.09D-12 DEPred=-3.50D-12 R= 2.60D+00 Trust test= 2.60D+00 RLast= 5.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00216 0.00257 0.00288 0.00347 0.00611 Eigenvalues --- 0.00858 0.01143 0.01384 0.01691 0.01793 Eigenvalues --- 0.01839 0.01887 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02193 0.02227 0.02235 0.02242 Eigenvalues --- 0.02249 0.02257 0.02269 0.02281 0.02289 Eigenvalues --- 0.02299 0.02312 0.02321 0.02328 0.02539 Eigenvalues --- 0.02650 0.02741 0.02966 0.03877 0.04615 Eigenvalues --- 0.04983 0.05139 0.05379 0.05456 0.05624 Eigenvalues --- 0.05705 0.05895 0.06100 0.06511 0.06861 Eigenvalues --- 0.07518 0.08052 0.08304 0.09628 0.12817 Eigenvalues --- 0.15413 0.15542 0.15865 0.15905 0.15987 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16010 Eigenvalues --- 0.16048 0.16078 0.16232 0.16925 0.17397 Eigenvalues --- 0.19055 0.19346 0.20829 0.22053 0.22173 Eigenvalues --- 0.22828 0.22930 0.23169 0.23907 0.23946 Eigenvalues --- 0.24469 0.24612 0.24745 0.24989 0.25007 Eigenvalues --- 0.25349 0.25579 0.25798 0.26225 0.27168 Eigenvalues --- 0.29513 0.29886 0.30921 0.31716 0.32247 Eigenvalues --- 0.33475 0.34315 0.34737 0.34954 0.35039 Eigenvalues --- 0.35103 0.35181 0.35322 0.35842 0.35947 Eigenvalues --- 0.35956 0.35990 0.36025 0.36094 0.36166 Eigenvalues --- 0.36405 0.36486 0.36596 0.36880 0.38113 Eigenvalues --- 0.39355 0.40863 0.41570 0.42489 0.42915 Eigenvalues --- 0.43264 0.43914 0.46103 0.46249 0.46742 Eigenvalues --- 0.47163 0.47460 0.47601 0.48157 0.48343 Eigenvalues --- 0.48830 0.49358 0.50295 0.52192 0.52929 Eigenvalues --- 0.53314 0.53765 0.54808 0.55849 0.60242 Eigenvalues --- 0.63699 0.67292 1.28763 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-4.08216000D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.15956868D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004369 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 -0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 -0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 -0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 -0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 -0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 -0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 -0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 -0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 -0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 -0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 -0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 -0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 -0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 -0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85595 -0.00000 0.00000 0.00000 0.00000 1.85596 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12652 -0.00000 0.00000 0.00000 0.00000 2.12652 A5 2.23828 -0.00000 0.00000 -0.00000 -0.00000 2.23828 A6 1.78433 0.00000 0.00000 -0.00000 -0.00000 1.78433 A7 1.78512 -0.00000 0.00000 -0.00000 -0.00000 1.78512 A8 1.95843 -0.00000 0.00000 -0.00000 -0.00000 1.95843 A9 2.01205 0.00000 0.00000 0.00000 0.00000 2.01205 A10 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A11 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A12 1.92748 -0.00000 0.00000 0.00000 0.00000 1.92748 A13 2.13866 0.00000 0.00000 -0.00000 -0.00000 2.13866 A14 2.21698 -0.00000 0.00000 0.00000 0.00000 2.21698 A15 1.97194 0.00000 0.00000 0.00000 0.00000 1.97194 A16 1.87898 -0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.88470 -0.00000 0.00000 -0.00000 -0.00000 1.88470 A18 1.93174 -0.00000 0.00000 -0.00000 -0.00000 1.93174 A19 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A20 1.89888 0.00000 0.00000 -0.00000 -0.00000 1.89888 A21 1.91452 0.00000 0.00000 -0.00000 -0.00000 1.91452 A22 1.92787 0.00000 0.00000 0.00000 0.00000 1.92787 A23 1.86674 -0.00000 0.00000 0.00000 0.00000 1.86674 A24 1.90100 -0.00000 0.00000 -0.00000 -0.00000 1.90099 A25 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A26 1.91438 0.00000 0.00000 0.00000 0.00000 1.91438 A27 1.94144 0.00000 0.00000 0.00000 0.00000 1.94144 A28 1.91691 -0.00000 0.00000 -0.00000 -0.00000 1.91691 A29 1.87947 -0.00000 0.00000 -0.00000 -0.00000 1.87947 A30 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A31 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A32 1.89700 0.00000 0.00000 0.00000 0.00000 1.89700 A33 1.91786 -0.00000 0.00000 0.00000 0.00000 1.91786 A34 1.92685 -0.00000 0.00000 -0.00000 -0.00000 1.92685 A35 1.92851 0.00000 0.00000 -0.00000 -0.00000 1.92851 A36 1.89886 -0.00000 0.00000 -0.00000 -0.00000 1.89886 A37 1.89673 -0.00000 0.00000 -0.00000 -0.00000 1.89673 A38 1.89439 -0.00000 0.00000 0.00000 0.00000 1.89439 A39 1.98566 0.00000 0.00000 0.00000 0.00000 1.98566 A40 2.14988 -0.00000 0.00000 0.00000 0.00000 2.14989 A41 2.14761 -0.00000 0.00000 -0.00000 -0.00000 2.14761 A42 1.92937 0.00000 0.00000 -0.00000 -0.00000 1.92937 A43 2.10588 0.00000 0.00000 0.00000 0.00000 2.10589 A44 2.24780 -0.00000 0.00000 -0.00000 -0.00000 2.24779 A45 1.98937 0.00000 0.00000 0.00000 0.00000 1.98937 A46 2.08545 0.00000 0.00000 -0.00000 -0.00000 2.08545 A47 2.20833 -0.00000 0.00000 -0.00000 -0.00000 2.20833 A48 2.11579 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A49 2.09186 0.00000 0.00000 -0.00000 -0.00000 2.09186 A50 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 A51 2.10838 0.00000 0.00000 -0.00000 -0.00000 2.10838 A52 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A53 2.07639 -0.00000 0.00000 0.00000 0.00000 2.07639 A54 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A55 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A56 2.09266 0.00000 0.00000 -0.00000 -0.00000 2.09266 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09549 0.00000 0.00000 -0.00000 -0.00000 2.09549 A59 2.09396 -0.00000 0.00000 0.00000 0.00000 2.09396 A60 2.09020 0.00000 0.00000 -0.00000 -0.00000 2.09020 A61 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A62 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A63 2.10810 0.00000 0.00000 -0.00000 -0.00000 2.10810 A64 2.08179 -0.00000 0.00000 -0.00000 -0.00000 2.08179 A65 2.09327 -0.00000 0.00000 0.00000 0.00000 2.09327 A66 2.10319 0.00000 0.00000 0.00000 0.00000 2.10319 A67 2.13501 -0.00000 0.00000 -0.00000 -0.00000 2.13501 A68 2.04497 -0.00000 0.00000 -0.00000 -0.00000 2.04497 A69 2.08945 -0.00000 0.00000 0.00000 0.00000 2.08945 A70 2.09013 -0.00000 0.00000 -0.00000 -0.00000 2.09013 A71 2.10361 0.00000 0.00000 0.00000 0.00000 2.10361 A72 2.06888 -0.00000 0.00000 0.00000 0.00000 2.06888 A73 2.07449 -0.00000 0.00000 -0.00000 -0.00000 2.07449 A74 2.13982 0.00000 0.00000 -0.00000 -0.00000 2.13982 A75 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 A76 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A77 2.12099 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-0.00823 D11 -3.13780 0.00000 0.00000 -0.00000 -0.00000 -3.13780 D12 -3.07232 -0.00000 0.00000 -0.00000 -0.00000 -3.07232 D13 0.08130 -0.00000 0.00000 -0.00000 -0.00000 0.08130 D14 -1.35647 -0.00000 0.00000 -0.00001 -0.00001 -1.35648 D15 2.78834 -0.00000 0.00000 -0.00001 -0.00001 2.78833 D16 0.74081 -0.00000 0.00000 -0.00001 -0.00001 0.74080 D17 1.69925 -0.00000 0.00000 -0.00001 -0.00001 1.69924 D18 -0.43913 -0.00000 0.00000 -0.00001 -0.00001 -0.43914 D19 -2.48666 -0.00000 0.00000 -0.00001 -0.00001 -2.48667 D20 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D21 3.13065 -0.00000 0.00000 -0.00000 -0.00000 3.13065 D22 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D23 -3.13520 0.00000 0.00000 0.00000 0.00000 -3.13520 D24 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D25 3.13490 0.00000 0.00000 0.00000 0.00000 3.13490 D26 -0.00604 -0.00000 0.00000 -0.00000 -0.00000 -0.00604 D27 -3.13896 -0.00000 0.00000 -0.00001 -0.00001 -3.13897 D28 0.01043 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 3.13375 D102 -0.01043 -0.00000 0.00000 0.00000 0.00000 -0.01043 D103 -0.00195 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D104 3.13706 -0.00000 0.00000 -0.00000 -0.00000 3.13706 D105 0.02911 -0.00000 0.00000 -0.00000 -0.00000 0.02911 D106 -3.13400 -0.00000 0.00000 -0.00000 -0.00000 -3.13400 D107 -3.11849 -0.00000 0.00000 0.00000 0.00000 -3.11849 D108 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D109 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D110 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D111 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D112 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D113 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13831 D114 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 D115 0.00455 0.00000 0.00000 0.00000 0.00000 0.00455 D116 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D117 -0.00481 0.00000 0.00000 0.00000 0.00000 -0.00481 D118 3.13356 0.00000 0.00000 -0.00000 -0.00000 3.13355 D119 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12212 0.00000 0.00000 -0.00000 -0.00000 3.12212 D122 0.00185 -0.00000 0.00000 -0.00000 -0.00000 0.00185 D123 -0.01631 0.00000 0.00000 -0.00000 -0.00000 -0.01631 D124 -3.13658 -0.00000 0.00000 -0.00000 -0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000269 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.173984D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901837 8.101477 6.704203 2 9 0 -1.704629 11.027359 3.033240 3 9 0 2.317926 9.179444 -0.077769 4 8 0 1.178728 8.316911 4.486452 5 7 0 1.080393 11.284862 4.982751 6 7 0 2.362980 11.070288 5.339876 7 7 0 2.165373 13.019810 4.214706 8 7 0 -0.479052 7.325825 6.511560 9 7 0 3.573587 4.012760 12.031492 10 6 0 2.969497 12.137814 4.858369 11 6 0 0.983828 12.443672 4.310757 12 6 0 0.046620 10.313050 5.239231 13 6 0 0.063798 9.133623 4.237089 14 6 0 -1.256564 8.316971 4.394168 15 6 0 -1.258383 7.086941 3.485869 16 6 0 -1.425892 7.893479 5.822667 17 6 0 -2.170079 7.374662 8.070930 18 6 0 -0.876430 7.028213 7.795199 19 6 0 2.818875 4.523979 11.315286 20 6 0 0.069651 6.386335 8.713029 21 6 0 -0.205988 6.278592 10.080088 22 6 0 0.689044 5.667148 10.935961 23 6 0 1.889060 5.153210 10.434084 24 6 0 2.177855 5.258765 9.070990 25 6 0 1.273026 5.869930 8.223215 26 6 0 0.190197 9.631058 2.809689 27 6 0 1.219917 9.176784 1.992225 28 6 0 1.314261 9.633881 0.690921 29 6 0 0.417204 10.536733 0.151822 30 6 0 -0.612061 11.000282 0.959346 31 6 0 -0.703515 10.541397 2.257948 32 1 0 4.029047 12.287949 4.982890 33 1 0 0.047257 12.817216 3.931549 34 1 0 1.001547 7.861364 5.326694 35 1 0 -2.084780 8.971391 4.123434 36 1 0 -2.727150 7.231297 8.980375 37 1 0 -1.121323 6.686790 10.484317 38 1 0 0.469761 5.590334 11.990848 39 1 0 3.104865 4.860941 8.684480 40 1 0 1.490012 5.946584 7.168350 41 1 0 1.939326 8.473083 2.378998 42 1 0 0.526708 10.868999 -0.869544 43 1 0 -1.338844 11.711816 0.596613 44 1 0 -0.907940 10.830797 5.206119 45 1 0 0.197114 9.919351 6.241629 46 1 0 -0.406005 6.452279 3.720478 47 1 0 -2.172321 6.512831 3.626474 48 1 0 -1.194021 7.384735 2.440862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844591 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649285 4.215697 4.782661 0.000000 5 N 5.381031 3.409289 5.618999 3.010766 0.000000 6 N 6.196251 4.676308 5.738311 3.116387 1.348558 7 N 7.487604 4.510282 5.761687 4.812958 2.185662 8 N 2.551202 5.225142 7.394474 2.798491 4.521405 9 N 9.328919 12.571106 13.225185 9.010477 10.429968 10 C 7.360141 5.139228 5.791542 4.236091 2.076466 11 C 6.299336 3.296330 5.629757 4.135095 1.343035 12 C 3.966182 2.905771 5.891892 2.415143 1.441834 13 C 3.993366 2.857066 4.868387 1.404375 2.493453 14 C 2.844227 3.065794 5.789565 2.437040 3.823111 15 C 3.753385 3.991354 5.465169 2.907491 5.033197 16 C 1.731700 4.204736 7.105281 2.957839 4.299814 17 C 1.712212 6.239965 9.476324 4.995080 5.949124 18 C 2.538591 6.273384 8.764436 4.102710 5.464254 19 C 8.172339 11.460730 12.317712 7.981817 9.425118 20 C 3.975781 7.546335 9.493910 4.777146 6.239562 21 C 4.689042 8.628719 10.861268 6.112360 7.259501 22 C 6.060376 9.844518 11.674405 6.989793 8.194667 23 C 6.749591 10.109042 11.264704 6.774061 8.244278 24 C 6.283786 9.208951 9.954453 5.600759 7.364235 25 C 4.971587 7.899453 8.997280 4.467663 6.313414 26 C 5.202647 2.364317 3.615052 2.348555 2.872232 27 C 6.351998 3.614043 2.343183 2.638607 3.661517 28 C 7.502220 4.067178 1.343407 4.019805 4.604372 29 C 7.738230 3.611850 2.346847 4.929152 4.933294 30 C 6.830046 2.344243 3.602206 4.779945 4.374148 31 C 5.527658 1.356269 4.054578 3.668433 3.340602 32 H 8.278081 6.185893 6.180697 4.913238 3.114602 33 H 6.214738 2.660761 5.870601 4.673424 2.126148 34 H 4.146274 4.754666 5.716504 0.972072 3.441635 35 H 2.843361 2.357975 6.089106 3.348225 4.013589 36 H 2.443089 7.129099 10.549789 6.052255 6.849070 37 H 4.411443 8.642878 11.384174 6.627361 7.500469 38 H 6.754415 10.701774 12.725917 8.015786 9.050632 39 H 7.106550 9.648444 9.800294 5.768637 7.685574 40 H 4.913994 7.288288 7.977661 3.592760 5.782892 41 H 6.502488 4.497863 2.584180 2.245943 3.927264 42 H 8.762177 4.498407 2.586498 5.968666 5.893121 43 H 7.264995 2.557231 4.498852 5.744074 5.027246 44 H 3.697170 2.322661 6.407235 3.345404 2.051715 45 H 3.622449 3.890768 6.706721 2.571386 2.056593 46 H 4.225121 4.805214 5.411461 2.564166 5.211197 47 H 3.539549 4.577295 6.402700 3.901769 5.932278 48 H 4.648272 3.725634 4.679557 3.268537 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844687 6.685057 0.000000 9 N 9.800612 12.008836 7.607229 0.000000 10 C 1.318834 1.356036 6.146606 10.855188 0.000000 11 C 2.201665 1.318032 5.759854 11.721642 2.082381 12 C 2.439070 3.586825 3.289175 9.913020 3.466702 13 C 3.202038 4.418095 2.955679 9.964666 4.225427 14 C 4.645020 5.818810 2.463786 10.009261 5.716110 15 C 5.693739 6.888559 3.133565 10.287186 6.728302 16 C 4.967972 6.462351 1.301272 8.865905 6.185765 17 C 6.454837 8.095325 2.300780 7.744555 7.708657 18 C 5.732430 7.613916 1.376303 6.844106 7.037339 19 C 8.875107 11.091638 6.465481 1.159261 9.984235 20 C 6.211032 8.284319 2.455643 5.378069 7.506465 21 C 7.213151 9.245002 3.729028 4.819456 8.466435 22 C 7.956893 10.070573 4.867339 3.501111 9.165539 23 C 7.822235 10.031969 5.070937 2.586498 9.002257 24 C 6.908637 9.155187 4.228779 3.502166 8.105194 25 C 6.045276 8.245314 2.849416 4.821269 7.313451 26 C 3.632385 4.166417 4.412012 11.316106 4.266781 27 C 4.012321 4.538960 5.170777 11.532294 4.476998 28 C 4.977536 4.960441 6.513289 12.857297 5.135865 29 C 5.566563 5.072356 7.180492 13.915873 5.588313 30 C 5.295735 4.731808 6.659309 13.745454 5.415156 31 C 4.379657 4.266375 5.336993 12.507552 4.775118 32 H 2.094259 2.144530 6.876225 10.879751 1.077355 33 H 3.224549 2.146541 6.090061 12.472471 3.140075 34 H 3.485809 5.403755 1.970503 8.147482 4.730769 35 H 5.066326 5.870420 3.315025 10.915242 6.009332 36 H 7.341696 8.952947 3.340348 7.705036 8.574183 37 H 7.603991 9.498291 4.074761 5.620175 8.837407 38 H 8.823242 10.887635 5.825356 3.481972 9.999522 39 H 7.091739 9.350330 4.862273 3.484480 8.222550 40 H 5.509785 7.694845 2.492166 5.633037 6.771721 41 H 3.961282 4.908528 4.923701 10.758064 4.542993 42 H 6.478373 5.758543 8.249020 14.924082 6.355006 43 H 6.050917 5.203939 7.413687 14.634339 6.075017 44 H 3.282402 3.901273 3.764698 10.637454 4.106548 45 H 2.613195 4.194676 2.693778 8.933694 3.810655 46 H 5.622787 7.070269 2.925501 9.532122 6.709256 47 H 6.653955 7.842346 3.442650 10.483803 7.719863 48 H 5.885562 6.796037 4.133429 11.228557 6.765425 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436321 1.547783 0.000000 14 C 4.696379 2.529180 1.560433 0.000000 15 C 5.865366 3.896806 2.549785 1.529047 0.000000 16 C 5.366272 2.891887 2.504235 1.499542 2.477738 17 C 7.055557 4.643964 4.773101 3.903977 4.683669 18 C 6.702917 4.263232 4.239921 3.656831 4.326623 19 C 10.730907 8.838393 8.884827 8.882447 9.191984 20 C 7.543676 5.242795 5.251825 4.913121 5.438540 21 C 8.526961 6.306708 6.508811 6.130937 6.726417 22 C 9.481641 7.379015 7.568505 7.321339 7.830208 23 C 9.563755 7.550168 7.588018 7.508989 7.869142 24 C 8.701058 6.691064 6.546019 6.559003 6.807608 25 C 7.655393 5.490861 5.291798 5.200811 5.507413 26 C 3.285400 2.527529 1.516868 2.516052 3.004686 27 C 4.012964 3.634663 2.525448 3.555498 3.569368 28 C 4.594270 4.770252 3.793312 4.696534 4.573525 29 C 4.610229 5.105790 4.333937 5.072114 5.081784 30 C 3.982736 4.384468 3.832074 4.406080 4.702689 31 C 3.267996 3.082675 2.547075 3.133268 3.707956 32 H 3.122398 4.452602 5.121444 6.637239 7.566272 33 H 1.077265 2.825045 3.696280 4.708097 5.894013 34 H 4.693611 2.632546 1.919702 2.485205 3.015900 35 H 4.637691 2.754617 2.157689 1.089726 2.154199 36 H 7.921209 5.584547 5.822972 4.937064 5.689262 37 H 8.699781 6.482653 6.813176 6.306004 7.011218 38 H 10.306130 8.250299 8.534664 8.253744 8.806871 39 H 9.007001 7.137794 6.876278 7.026591 7.142728 40 H 7.115772 4.987074 4.558903 4.567111 4.734422 41 H 4.517770 3.892139 2.721474 3.781401 3.656761 42 H 5.433606 6.152779 5.413272 6.115519 6.038224 43 H 4.441315 5.042812 4.676275 5.094425 5.453783 44 H 2.642315 1.086435 2.182589 2.664606 4.135037 45 H 3.274047 1.087406 2.157157 2.844981 4.211322 46 H 6.178742 4.173372 2.770778 2.157402 1.088295 47 H 6.753103 4.686828 3.498805 2.163998 1.088418 48 H 5.816561 4.236165 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222943 1.367327 0.000000 19 C 7.716245 6.598629 5.684846 0.000000 20 C 3.586408 2.530903 1.466113 4.218809 0.000000 21 C 4.713986 3.015915 2.496426 3.708662 1.398727 22 C 5.964502 4.393017 3.763986 2.446815 2.417087 23 C 6.305803 5.195763 4.257615 1.427237 2.791573 24 C 5.520898 4.937780 3.753298 2.446975 2.417452 25 C 4.140234 3.760636 2.478907 3.709735 1.398107 26 C 3.835226 6.192163 5.724317 10.263401 6.737372 27 C 4.829023 7.189602 6.533417 10.541572 7.367423 28 C 6.072252 8.468130 7.877779 11.884952 8.743558 29 C 6.522443 8.910947 8.509078 12.905199 9.520549 30 C 5.828072 8.133090 7.910506 12.686974 9.048360 31 C 4.498946 6.780101 6.559993 11.430307 7.715593 32 H 7.054994 8.491498 7.722539 10.091729 8.026194 33 H 5.476284 7.188355 7.020936 11.444616 8.013693 34 H 2.477797 4.222193 3.211612 7.092535 3.809383 35 H 2.117408 4.259054 4.326419 9.774867 5.691086 36 H 3.478919 1.076091 2.207045 6.598468 2.933859 37 H 4.824919 2.719833 2.721745 4.570932 2.155494 38 H 6.851601 5.051568 4.634997 2.666802 3.396735 39 H 6.157436 5.875396 4.619372 2.667672 3.397083 40 H 3.755497 4.031169 2.676361 4.581131 2.144024 41 H 4.849689 7.105760 6.273067 9.809500 6.926049 42 H 7.579713 9.970713 9.581138 13.927793 10.589093 43 H 6.472937 8.681432 8.600558 13.558819 9.809220 44 H 3.045692 4.663153 4.600431 9.538712 5.745201 45 H 2.629417 3.927516 3.453224 7.856568 4.313498 46 H 2.745255 4.784264 4.142023 8.473447 5.015592 47 H 2.699372 4.527245 4.395819 9.380053 5.560169 48 H 3.427709 5.714058 5.375584 10.150994 6.475627 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015903 9.055260 9.003814 7.891237 6.680185 27 C 8.708975 9.622359 9.375601 8.147235 7.054314 28 C 10.085909 11.003941 10.739461 9.492786 8.420480 29 C 10.820840 11.835726 11.699298 10.512297 9.362631 30 C 10.278481 11.387187 11.411157 10.322180 9.090536 31 C 8.922158 10.050146 10.129324 9.089886 7.830308 32 H 8.945911 9.509452 9.230361 8.339598 7.699761 33 H 8.978991 10.029814 10.218229 9.385280 8.257463 34 H 5.153451 6.031262 5.848693 4.709243 3.525528 35 H 6.801672 8.063662 8.378198 7.512120 6.140205 36 H 2.910889 4.235713 5.266983 5.287548 4.292787 37 H 1.080678 2.126283 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861934 3.384332 2.136881 1.079676 41 H 8.290051 9.091650 8.712549 7.427752 6.432359 42 H 11.895509 12.901766 12.739634 11.533223 10.403171 43 H 10.988156 12.147117 12.256040 11.217134 9.955629 44 H 6.706033 7.876847 8.209130 7.450294 6.202393 45 H 5.305787 6.352950 6.569281 5.800834 4.634876 46 H 6.365125 7.340216 7.213003 6.060428 4.840756 47 H 6.750590 7.895010 8.042819 7.080922 5.780464 48 H 7.781872 8.869203 8.853061 7.736142 6.466573 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380329 32 H 5.149626 5.149237 5.730195 6.281034 6.275896 33 H 3.380918 4.288223 4.715993 4.429875 3.545411 34 H 3.182047 3.591198 4.972926 5.854772 5.615181 35 H 2.708617 3.937672 4.875912 4.948123 4.036923 36 H 7.235132 8.258238 9.529976 9.937616 9.111297 37 H 8.323984 9.154076 10.513230 11.133264 10.468554 38 H 10.034904 10.648842 12.031284 12.830906 12.334176 39 H 8.109407 8.183265 9.480728 10.594545 10.544417 40 H 5.853443 6.107325 7.455476 8.452931 8.277095 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896231 4.194359 5.172794 5.233393 4.260440 45 H 3.444035 4.433393 5.669204 6.124978 5.452127 46 H 3.360004 3.612950 4.718063 5.485958 5.324531 47 H 3.996495 4.612450 5.524009 5.913597 5.448412 48 H 2.664219 3.039706 3.796370 4.215547 3.950411 31 32 33 34 35 31 C 0.000000 32 H 5.733489 0.000000 33 H 2.923004 4.152120 0.000000 34 H 4.416674 5.373882 5.236179 0.000000 35 H 2.802293 7.008359 4.401451 3.493623 0.000000 36 H 7.761628 9.337870 8.024367 5.258283 5.199080 37 H 9.094267 9.389621 9.049115 5.699760 6.827040 38 H 10.982665 10.326570 10.833220 7.060547 8.936074 39 H 9.384650 8.349630 9.759183 4.970032 8.039363 40 H 7.073606 7.171878 7.730719 2.701236 5.585705 41 H 3.358152 5.069555 4.986164 3.153180 4.414158 42 H 3.376682 6.966404 5.203452 6.903964 5.945639 43 H 2.129215 6.955976 3.776900 6.532769 4.528225 44 H 2.969386 5.152375 2.546133 3.532450 2.452458 45 H 4.131318 4.677434 3.708983 2.391553 3.254600 46 H 4.352974 7.437635 6.384546 2.558643 3.053945 47 H 4.501066 8.581889 6.690656 3.844831 2.509811 48 H 3.199776 7.601569 5.768429 3.657284 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266497 0.000000 38 H 4.687851 2.450184 0.000000 39 H 6.302265 4.943056 4.290438 0.000000 40 H 4.766380 4.285162 4.942096 2.466784 0.000000 41 H 8.179010 8.846164 10.141870 7.359699 5.433505 42 H 10.992787 12.211349 13.901699 11.576832 9.474485 43 H 9.606763 11.093461 13.060329 11.493243 9.188474 44 H 5.523670 6.713992 8.682917 7.990042 5.784121 45 H 4.824695 5.494372 7.201961 6.325350 4.279401 46 H 5.801819 6.805600 8.361157 6.284894 3.967169 47 H 5.430311 6.940091 8.820110 7.494055 5.126227 48 H 6.718575 8.074006 9.858513 7.989539 5.623296 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653853 6.242865 4.712687 0.000000 45 H 4.477378 7.181870 6.118685 1.767529 0.000000 46 H 3.373988 6.437831 6.188008 4.650859 4.329035 47 H 4.722756 6.817268 6.074882 4.768519 4.904859 48 H 3.317558 5.104879 4.705939 4.427622 4.775497 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390044 0.0703934 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4045079420 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3646627934 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000018 0.000016 -0.000020 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2172. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1366 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2172. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1304 830. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000066 0.000004355 0.000001514 2 9 0.000002438 0.000003545 0.000001594 3 9 -0.000001722 -0.000001447 -0.000000836 4 8 -0.000000689 -0.000000949 -0.000000472 5 7 0.000003749 -0.000000927 0.000000295 6 7 0.000003563 -0.000002871 -0.000000347 7 7 0.000005861 -0.000002347 0.000000233 8 7 -0.000001245 0.000000951 0.000000033 9 7 -0.000003282 -0.000006296 -0.000002728 10 6 0.000004883 -0.000003557 -0.000000339 11 6 0.000005006 -0.000000717 0.000000711 12 6 0.000002448 0.000000467 0.000000581 13 6 0.000000148 0.000000658 0.000000220 14 6 -0.000000799 0.000002588 0.000000720 15 6 -0.000003031 0.000002827 0.000000423 16 6 -0.000000706 0.000002363 0.000000644 17 6 -0.000000461 0.000002850 0.000000934 18 6 -0.000000968 0.000001187 0.000000305 19 6 -0.000002850 -0.000005028 -0.000002281 20 6 -0.000001477 -0.000000463 -0.000000393 21 6 -0.000000963 -0.000000406 -0.000000300 22 6 -0.000001452 -0.000001908 -0.000000937 23 6 -0.000002369 -0.000003516 -0.000001596 24 6 -0.000002882 -0.000003556 -0.000001680 25 6 -0.000002479 -0.000002029 -0.000001135 26 6 0.000000314 0.000000900 0.000000362 27 6 -0.000000746 -0.000000399 -0.000000226 28 6 -0.000000769 -0.000000183 -0.000000152 29 6 0.000000323 0.000001238 0.000000435 30 6 0.000001321 0.000002514 0.000001135 31 6 0.000001271 0.000002318 0.000001032 32 1 0.000005152 -0.000005165 -0.000000851 33 1 0.000005404 0.000000827 0.000001260 34 1 -0.000001018 -0.000000966 -0.000000464 35 1 -0.000000011 0.000003783 0.000001303 36 1 -0.000000139 0.000003497 0.000001149 37 1 -0.000000166 0.000000764 0.000000249 38 1 -0.000001027 -0.000001859 -0.000000801 39 1 -0.000003657 -0.000004780 -0.000002294 40 1 -0.000002827 -0.000002079 -0.000001243 41 1 -0.000001584 -0.000001508 -0.000000807 42 1 0.000000267 0.000001341 0.000000492 43 1 0.000002194 0.000003631 0.000001625 44 1 0.000003162 0.000001854 0.000001199 45 1 0.000002403 -0.000000009 0.000000436 46 1 -0.000003792 0.000001497 -0.000000159 47 1 -0.000003759 0.000004063 0.000000714 48 1 -0.000003102 0.000002950 0.000000443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006296 RMS 0.000002235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000103 RMS 0.000000029 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 98 DE= 1.36D-11 DEPred=-2.17D-11 R=-6.28D-01 Trust test=-6.28D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00210 0.00237 0.00290 0.00344 0.00615 Eigenvalues --- 0.00860 0.01142 0.01385 0.01691 0.01792 Eigenvalues --- 0.01840 0.01890 0.01928 0.02109 0.02123 Eigenvalues --- 0.02183 0.02193 0.02227 0.02236 0.02242 Eigenvalues --- 0.02249 0.02257 0.02269 0.02281 0.02290 Eigenvalues --- 0.02299 0.02312 0.02321 0.02327 0.02543 Eigenvalues --- 0.02658 0.02743 0.02961 0.03880 0.04621 Eigenvalues --- 0.04984 0.05158 0.05378 0.05459 0.05624 Eigenvalues --- 0.05705 0.05890 0.06131 0.06512 0.06898 Eigenvalues --- 0.07519 0.08147 0.08342 0.09630 0.12821 Eigenvalues --- 0.15422 0.15567 0.15870 0.15905 0.15987 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16010 Eigenvalues --- 0.16049 0.16082 0.16227 0.16946 0.17396 Eigenvalues --- 0.19053 0.19342 0.20773 0.22053 0.22172 Eigenvalues --- 0.22847 0.22915 0.23182 0.23905 0.23944 Eigenvalues --- 0.24429 0.24611 0.24751 0.24987 0.25005 Eigenvalues --- 0.25361 0.25582 0.25803 0.26243 0.27159 Eigenvalues --- 0.29538 0.29894 0.30929 0.31753 0.32283 Eigenvalues --- 0.33463 0.34273 0.34755 0.34955 0.35036 Eigenvalues --- 0.35099 0.35194 0.35326 0.35842 0.35946 Eigenvalues --- 0.35956 0.35989 0.36024 0.36097 0.36164 Eigenvalues --- 0.36405 0.36485 0.36600 0.36875 0.38125 Eigenvalues --- 0.39364 0.40858 0.41567 0.42494 0.42928 Eigenvalues --- 0.43299 0.43942 0.46112 0.46246 0.46762 Eigenvalues --- 0.47174 0.47460 0.47607 0.48158 0.48342 Eigenvalues --- 0.48831 0.49364 0.50305 0.52173 0.52867 Eigenvalues --- 0.53312 0.53758 0.54825 0.55869 0.60240 Eigenvalues --- 0.63730 0.67288 1.28781 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-1.85329050D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09618129D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003070 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 -0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65388 R6 1.83695 0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 -0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 -0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 -0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 -0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 -0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 -0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 -0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 -0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 -0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 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A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12652 0.00000 0.00000 0.00000 0.00000 2.12652 A5 2.23828 -0.00000 0.00000 -0.00000 -0.00000 2.23828 A6 1.78433 0.00000 0.00000 0.00000 0.00000 1.78433 A7 1.78512 0.00000 0.00000 0.00000 0.00000 1.78512 A8 1.95843 0.00000 0.00000 0.00000 0.00000 1.95843 A9 2.01205 -0.00000 0.00000 -0.00000 -0.00000 2.01205 A10 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A11 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A12 1.92748 -0.00000 0.00000 -0.00000 -0.00000 1.92748 A13 2.13866 0.00000 0.00000 0.00000 0.00000 2.13866 A14 2.21698 -0.00000 0.00000 -0.00000 -0.00000 2.21698 A15 1.97194 -0.00000 0.00000 -0.00000 -0.00000 1.97194 A16 1.87898 0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.88470 0.00000 0.00000 0.00000 0.00000 1.88470 A18 1.93174 0.00000 0.00000 0.00000 0.00000 1.93174 A19 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A20 1.89888 -0.00000 0.00000 0.00000 0.00000 1.89888 A21 1.91452 -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 0.000190 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-9.792209D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901846 8.101462 6.704200 2 9 0 -1.704619 11.027372 3.033249 3 9 0 2.317910 9.179429 -0.077779 4 8 0 1.178724 8.316900 4.486446 5 7 0 1.080408 11.284854 4.982747 6 7 0 2.362998 11.070270 5.339857 7 7 0 2.165390 13.019799 4.214699 8 7 0 -0.479054 7.325832 6.511564 9 7 0 3.573595 4.012787 12.031502 10 6 0 2.969516 12.137795 4.858349 11 6 0 0.983843 12.443668 4.310759 12 6 0 0.046632 10.313047 5.239232 13 6 0 0.063798 9.133621 4.237088 14 6 0 -1.256568 8.316977 4.394171 15 6 0 -1.258400 7.086949 3.485869 16 6 0 -1.425895 7.893482 5.822669 17 6 0 -2.170089 7.374645 8.070925 18 6 0 -0.876435 7.028209 7.795200 19 6 0 2.818881 4.524000 11.315294 20 6 0 0.069648 6.386336 8.713031 21 6 0 -0.206015 6.278546 10.080082 22 6 0 0.689020 5.667108 10.935957 23 6 0 1.889062 5.153224 10.434090 24 6 0 2.177882 5.258825 9.071004 25 6 0 1.273049 5.869982 8.223228 26 6 0 0.190195 9.631057 2.809689 27 6 0 1.219908 9.176776 1.992220 28 6 0 1.314251 9.633873 0.690917 29 6 0 0.417199 10.536733 0.151823 30 6 0 -0.612059 11.000289 0.959351 31 6 0 -0.703512 10.541403 2.257953 32 1 0 4.029068 12.287924 4.982859 33 1 0 0.047270 12.817220 3.931564 34 1 0 1.001543 7.861357 5.326690 35 1 0 -2.084781 8.971403 4.123442 36 1 0 -2.727164 7.231272 8.980367 37 1 0 -1.121373 6.686700 10.484304 38 1 0 0.469717 5.590258 11.990837 39 1 0 3.104913 4.861041 8.684502 40 1 0 1.490055 5.946671 7.168369 41 1 0 1.939313 8.473068 2.378989 42 1 0 0.526701 10.869000 -0.869544 43 1 0 -1.338837 11.711830 0.596622 44 1 0 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6.239973 9.476326 4.995086 5.949144 18 C 2.538591 6.273386 8.764438 4.102713 5.464261 19 C 8.172340 11.460723 12.317715 7.981816 9.425104 20 C 3.975781 7.546335 9.493913 4.777149 6.239562 21 C 4.689041 8.628732 10.861282 6.112377 7.259534 22 C 6.060376 9.844528 11.674418 6.989807 8.194691 23 C 6.749592 10.109037 11.264707 6.774061 8.244268 24 C 6.283788 9.208933 9.954445 5.600743 7.364192 25 C 4.971589 7.899434 8.997271 4.467644 6.313372 26 C 5.202653 2.364317 3.615052 2.348555 2.872230 27 C 6.352001 3.614043 2.343183 2.638607 3.661516 28 C 7.502222 4.067178 1.343407 4.019804 4.604370 29 C 7.738233 3.611850 2.346847 4.929152 4.933291 30 C 6.830052 2.344243 3.602206 4.779945 4.374144 31 C 5.527666 1.356269 4.054578 3.668433 3.340597 32 H 8.278107 6.185882 6.180684 4.913239 3.114602 33 H 6.214754 2.660759 5.870618 4.673431 2.126149 34 H 4.146279 4.754665 5.716504 0.972072 3.441635 35 H 2.843361 2.357977 6.089106 3.348225 4.013587 36 H 2.443088 7.129108 10.549791 6.052262 6.849095 37 H 4.411442 8.642906 11.384197 6.627390 7.500533 38 H 6.754414 10.701791 12.725936 8.015806 9.050674 39 H 7.106552 9.648414 9.800276 5.768608 7.685504 40 H 4.913998 7.288257 7.977639 3.592719 5.782815 41 H 6.502489 4.497862 2.584180 2.245943 3.927265 42 H 8.762180 4.498407 2.586498 5.968666 5.893117 43 H 7.265002 2.557231 4.498852 5.744074 5.027240 44 H 3.697190 2.322663 6.407238 3.345404 2.051715 45 H 3.622476 3.890769 6.706720 2.571385 2.056593 46 H 4.225112 4.805213 5.411453 2.564164 5.211195 47 H 3.539528 4.577298 6.402698 3.901768 5.932277 48 H 4.648260 3.725632 4.679557 3.268539 5.181230 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844685 6.685053 0.000000 9 N 9.800599 12.008818 7.607230 0.000000 10 C 1.318834 1.356036 6.146604 10.855174 0.000000 11 C 2.201665 1.318032 5.759848 11.721623 2.082381 12 C 2.439070 3.586825 3.289168 9.913005 3.466703 13 C 3.202035 4.418096 2.955677 9.964662 4.225426 14 C 4.645019 5.818809 2.463788 10.009263 5.716109 15 C 5.693737 6.888559 3.133572 10.287200 6.728300 16 C 4.967977 6.462354 1.301272 8.865906 6.185770 17 C 6.454863 8.095346 2.300780 7.744557 7.708683 18 C 5.732442 7.613924 1.376304 6.844106 7.037351 19 C 8.875097 11.091623 6.465482 1.159261 9.984223 20 C 6.211039 8.284320 2.455643 5.378069 7.506470 21 C 7.213195 9.245041 3.729032 4.819456 8.466481 22 C 7.956928 10.070603 4.867341 3.501110 9.165575 23 C 7.822229 10.031959 5.070938 2.586497 9.002251 24 C 6.908591 9.155140 4.228778 3.502167 8.105146 25 C 6.045231 8.245269 2.849414 4.821269 7.313405 26 C 3.632376 4.166416 4.412011 11.316103 4.266775 27 C 4.012312 4.538962 5.170777 11.532294 4.476992 28 C 4.977525 4.960441 6.513289 12.857298 5.135856 29 C 5.566551 5.072352 7.180492 13.915872 5.588301 30 C 5.295723 4.731800 6.659309 13.745450 5.415143 31 C 4.379647 4.266369 5.336992 12.507547 4.775108 32 H 2.094259 2.144530 6.876224 10.879739 1.077355 33 H 3.224549 2.146541 6.090054 12.472450 3.140075 34 H 3.485808 5.403757 1.970503 8.147480 4.730770 35 H 5.066324 5.870417 3.315024 10.915241 6.009330 36 H 7.341728 8.952973 3.340348 7.705039 8.574215 37 H 7.604069 9.498363 4.074767 5.620174 8.837487 38 H 8.823298 10.887686 5.825359 3.481971 9.999581 39 H 7.091658 9.350250 4.862270 3.484481 8.222465 40 H 5.509697 7.694764 2.492162 5.633037 6.771634 41 H 3.961276 4.908534 4.923701 10.758067 4.542991 42 H 6.478360 5.758538 8.249021 14.924082 6.354993 43 H 6.050905 5.203929 7.413686 14.634334 6.075003 44 H 3.282402 3.901272 3.764688 10.637435 4.106548 45 H 2.613197 4.194676 2.693771 8.933676 3.810656 46 H 5.622784 7.070268 2.925513 9.532143 6.709253 47 H 6.653953 7.842345 3.442657 10.483819 7.719862 48 H 5.885559 6.796037 4.133436 11.228573 6.765423 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436324 1.547783 0.000000 14 C 4.696379 2.529180 1.560432 0.000000 15 C 5.865367 3.896806 2.549785 1.529047 0.000000 16 C 5.366274 2.891890 2.504236 1.499542 2.477738 17 C 7.055575 4.643980 4.773108 3.903977 4.683662 18 C 6.702921 4.263236 4.239924 3.656832 4.326625 19 C 10.730891 8.838380 8.884823 8.882449 9.191998 20 C 7.543674 5.242792 5.251825 4.913123 5.438547 21 C 8.526991 6.306731 6.508827 6.130941 6.726416 22 C 9.481662 7.379029 7.568517 7.321344 7.830211 23 C 9.563743 7.550157 7.588016 7.508991 7.869155 24 C 8.701013 6.691029 6.546002 6.559002 6.807629 25 C 7.655351 5.490825 5.291780 5.200810 5.507433 26 C 3.285402 2.527529 1.516868 2.516051 3.004685 27 C 4.012970 3.634663 2.525448 3.555497 3.569366 28 C 4.594276 4.770252 3.793312 4.696533 4.573523 29 C 4.610231 5.105790 4.333937 5.072114 5.081782 30 C 3.982735 4.384467 3.832074 4.406080 4.702688 31 C 3.267995 3.082675 2.547075 3.133268 3.707955 32 H 3.122399 4.452602 5.121442 6.637238 7.566270 33 H 1.077265 2.825045 3.696285 4.708098 5.894015 34 H 4.693613 2.632544 1.919701 2.485206 3.015903 35 H 4.637689 2.754617 2.157689 1.089726 2.154199 36 H 7.921229 5.584565 5.822980 4.937064 5.689253 37 H 8.699843 6.482701 6.813204 6.306013 7.011210 38 H 10.306170 8.250328 8.534682 8.253750 8.806869 39 H 9.006930 7.137740 6.876249 7.026589 7.142755 40 H 7.115698 4.987011 4.558867 4.567107 4.734453 41 H 4.517778 3.892140 2.721474 3.781399 3.656758 42 H 5.433608 6.152779 5.413272 6.115519 6.038222 43 H 4.441311 5.042811 4.676275 5.094426 5.453782 44 H 2.642313 1.086435 2.182589 2.664605 4.135036 45 H 3.274046 1.087406 2.157157 2.844983 4.211325 46 H 6.178742 4.173372 2.770776 2.157402 1.088295 47 H 6.753103 4.686828 3.498804 2.163998 1.088418 48 H 5.816562 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598630 5.684847 0.000000 20 C 3.586409 2.530904 1.466113 4.218809 0.000000 21 C 4.713988 3.015913 2.496426 3.708662 1.398727 22 C 5.964504 4.393016 3.763987 2.446815 2.417087 23 C 6.305804 5.195765 4.257616 1.427237 2.791573 24 C 5.520897 4.937783 3.753298 2.446975 2.417453 25 C 4.140233 3.760639 2.478907 3.709735 1.398107 26 C 3.835227 6.192168 5.724320 10.263399 6.737373 27 C 4.829023 7.189605 6.533420 10.541573 7.367425 28 C 6.072252 8.468133 7.877781 11.884953 8.743561 29 C 6.522444 8.910951 8.509080 12.905198 9.520550 30 C 5.828074 8.133096 7.910508 12.686971 9.048361 31 C 4.498947 6.780107 6.559995 11.430303 7.715594 32 H 7.055000 8.491526 7.722553 10.091720 8.026203 33 H 5.476284 7.188367 7.020937 11.444597 8.013688 34 H 2.477798 4.222199 3.211616 7.092534 3.809386 35 H 2.117408 4.259054 4.326419 9.774867 5.691086 36 H 3.478919 1.076091 2.207046 6.598471 2.933861 37 H 4.824924 2.719829 2.721746 4.570931 2.155494 38 H 6.851604 5.051566 4.634997 2.666802 3.396735 39 H 6.157435 5.875400 4.619373 2.667673 3.397083 40 H 3.755495 4.031175 2.676363 4.581130 2.144025 41 H 4.849689 7.105763 6.273069 9.809502 6.926052 42 H 7.579714 9.970717 9.581141 13.927792 10.589095 43 H 6.472938 8.681438 8.600561 13.558815 9.809221 44 H 3.045692 4.663166 4.600431 9.538695 5.745195 45 H 2.629423 3.927539 3.453230 7.856551 4.313494 46 H 2.745257 4.784260 4.142029 8.473466 5.015603 47 H 2.699370 4.527230 4.395817 9.380067 5.560173 48 H 3.427709 5.714051 5.375586 10.151009 6.475634 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397344 0.000000 25 C 2.408830 2.782291 2.404397 1.382375 0.000000 26 C 8.015917 9.055272 9.003813 7.891222 6.680170 27 C 8.708990 9.622372 9.375602 8.147223 7.054302 28 C 10.085923 11.003953 10.739463 9.492775 8.420468 29 C 10.820854 11.835737 11.699299 10.512284 9.362619 30 C 10.278495 11.387198 11.411155 10.322165 9.090522 31 C 8.922172 10.050156 10.129321 9.089870 7.830292 32 H 8.945962 9.509495 9.230357 8.339548 7.699715 33 H 8.979014 10.029828 10.218214 9.385238 8.257423 34 H 5.153466 6.031274 5.848693 4.709229 3.525510 35 H 6.801676 8.063664 8.378198 7.512117 6.140202 36 H 2.910885 4.235711 5.266986 5.287555 4.292793 37 H 1.080678 2.126282 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398984 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384331 2.136880 1.079676 41 H 8.290066 9.091663 8.712552 7.427742 6.432348 42 H 11.895522 12.901778 12.739634 11.533212 10.403159 43 H 10.988170 12.147127 12.256037 11.217118 9.955614 44 H 6.706050 7.876856 8.209116 7.450259 6.202357 45 H 5.305814 6.352966 6.569267 5.800792 4.634833 46 H 6.365127 7.340222 7.213021 6.060456 4.840784 47 H 6.750579 7.895006 8.042831 7.080950 5.780491 48 H 7.781874 8.869207 8.853075 7.736162 6.466592 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380329 32 H 5.149618 5.149228 5.730182 6.281017 6.275881 33 H 3.380927 4.288236 4.716008 4.429888 3.545419 34 H 3.182047 3.591198 4.972927 5.854772 5.615181 35 H 2.708617 3.937672 4.875912 4.948124 4.036925 36 H 7.235138 8.258242 9.529980 9.937620 9.111303 37 H 8.324011 9.154101 10.513255 11.133289 10.468580 38 H 10.034923 10.648861 12.031303 12.830925 12.334194 39 H 8.109381 8.183242 9.480707 10.594522 10.544392 40 H 5.853412 6.107297 7.455452 8.452906 8.277068 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896233 4.194361 5.172797 5.233395 4.260443 45 H 3.444035 4.433392 5.669203 6.124977 5.452127 46 H 3.360000 3.612944 4.718056 5.485953 5.324527 47 H 3.996495 4.612448 5.524008 5.913597 5.448414 48 H 2.664219 3.039706 3.796370 4.215546 3.950409 31 32 33 34 35 31 C 0.000000 32 H 5.733477 0.000000 33 H 2.923010 4.152120 0.000000 34 H 4.416674 5.373884 5.236182 0.000000 35 H 2.802294 7.008356 4.401450 3.493623 0.000000 36 H 7.761635 9.337905 8.024382 5.258290 5.199079 37 H 9.094294 9.389710 9.049166 5.699787 6.827048 38 H 10.982683 10.326639 10.833251 7.060565 8.936078 39 H 9.384623 8.349539 9.759118 4.970006 8.039357 40 H 7.073577 7.171787 7.730652 2.701194 5.585699 41 H 3.358152 5.069550 4.986178 3.153180 4.414158 42 H 3.376682 6.966386 5.203465 6.903964 5.945640 43 H 2.129215 6.955959 3.776905 6.532769 4.528226 44 H 2.969388 5.152375 2.546131 3.532448 2.452457 45 H 4.131318 4.677436 3.708981 2.391550 3.254602 46 H 4.352971 7.437632 6.384548 2.558647 3.053945 47 H 4.501067 8.581887 6.690658 3.844833 2.509812 48 H 3.199775 7.601565 5.768433 3.657289 2.478300 36 37 38 39 40 36 H 0.000000 37 H 2.266484 0.000000 38 H 4.687846 2.450182 0.000000 39 H 6.302273 4.943056 4.290438 0.000000 40 H 4.766390 4.285163 4.942096 2.466782 0.000000 41 H 8.179013 8.846188 10.141890 7.359678 5.433478 42 H 10.992791 12.211374 13.901718 11.576811 9.474462 43 H 9.606770 11.093488 13.060346 11.493217 9.188447 44 H 5.523685 6.714034 8.682939 7.989991 5.784064 45 H 4.824720 5.494428 7.201992 6.325287 4.279327 46 H 5.801813 6.805595 8.361158 6.284929 3.967211 47 H 5.430294 6.940067 8.820097 7.494094 5.126273 48 H 6.718567 8.074002 9.858514 7.989565 5.623324 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653855 6.242868 4.712690 0.000000 45 H 4.477377 7.181869 6.118685 1.767529 0.000000 46 H 3.373981 6.437826 6.188005 4.650858 4.329037 47 H 4.722753 6.817268 6.074884 4.768518 4.904861 48 H 3.317559 5.104878 4.705937 4.427621 4.775499 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390043 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4044351772 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3645900284 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000015 -0.000011 0.000015 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1531. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2254 2084. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1531. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2194 1117. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000023 0.000004254 0.000001436 2 9 0.000002375 0.000003527 0.000001659 3 9 -0.000001747 -0.000001432 -0.000000808 4 8 -0.000000776 -0.000000993 -0.000000440 5 7 0.000003631 -0.000000913 0.000000322 6 7 0.000003665 -0.000002893 -0.000000231 7 7 0.000005795 -0.000002276 0.000000296 8 7 -0.000001198 0.000000860 0.000000108 9 7 -0.000003235 -0.000006320 -0.000002728 10 6 0.000004848 -0.000003646 -0.000000461 11 6 0.000005096 -0.000000597 0.000000640 12 6 0.000002412 0.000000392 0.000000581 13 6 0.000000307 0.000000835 0.000000309 14 6 -0.000000788 0.000002520 0.000000726 15 6 -0.000003009 0.000002764 0.000000423 16 6 -0.000000757 0.000002498 0.000000705 17 6 -0.000000275 0.000002997 0.000000920 18 6 -0.000001072 0.000001062 0.000000233 19 6 -0.000002861 -0.000005069 -0.000002192 20 6 -0.000001485 -0.000000429 -0.000000444 21 6 -0.000000926 -0.000000408 -0.000000308 22 6 -0.000001387 -0.000001885 -0.000000893 23 6 -0.000002464 -0.000003448 -0.000001635 24 6 -0.000002945 -0.000003560 -0.000001776 25 6 -0.000002410 -0.000002083 -0.000001104 26 6 0.000000281 0.000000864 0.000000348 27 6 -0.000000751 -0.000000384 -0.000000281 28 6 -0.000000804 -0.000000141 -0.000000189 29 6 0.000000307 0.000001216 0.000000479 30 6 0.000001376 0.000002478 0.000001087 31 6 0.000001369 0.000002288 0.000000997 32 1 0.000005146 -0.000005163 -0.000000834 33 1 0.000005429 0.000000794 0.000001237 34 1 -0.000001019 -0.000000894 -0.000000526 35 1 -0.000000021 0.000003808 0.000001295 36 1 -0.000000116 0.000003482 0.000001173 37 1 -0.000000191 0.000000842 0.000000245 38 1 -0.000000999 -0.000001847 -0.000000831 39 1 -0.000003683 -0.000004798 -0.000002277 40 1 -0.000002869 -0.000002104 -0.000001220 41 1 -0.000001568 -0.000001509 -0.000000790 42 1 0.000000269 0.000001333 0.000000521 43 1 0.000002182 0.000003636 0.000001630 44 1 0.000003209 0.000001843 0.000001189 45 1 0.000002381 -0.000000006 0.000000413 46 1 -0.000003828 0.000001506 -0.000000173 47 1 -0.000003780 0.000004049 0.000000706 48 1 -0.000003093 0.000002953 0.000000462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006320 RMS 0.000002236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000033 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 99 DE= -7.32D-11 DEPred=-9.79D-12 R= 7.48D+00 Trust test= 7.48D+00 RLast= 8.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00214 0.00261 0.00286 0.00345 0.00611 Eigenvalues --- 0.00857 0.01143 0.01384 0.01691 0.01793 Eigenvalues --- 0.01839 0.01887 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02193 0.02227 0.02235 0.02242 Eigenvalues --- 0.02249 0.02257 0.02269 0.02281 0.02289 Eigenvalues --- 0.02299 0.02312 0.02321 0.02327 0.02538 Eigenvalues --- 0.02650 0.02743 0.02973 0.03877 0.04616 Eigenvalues --- 0.04986 0.05143 0.05378 0.05454 0.05624 Eigenvalues --- 0.05704 0.05896 0.06109 0.06511 0.06866 Eigenvalues --- 0.07518 0.08070 0.08308 0.09629 0.12817 Eigenvalues --- 0.15405 0.15544 0.15866 0.15905 0.15987 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16010 Eigenvalues --- 0.16047 0.16079 0.16227 0.16935 0.17398 Eigenvalues --- 0.19055 0.19344 0.20815 0.22053 0.22169 Eigenvalues --- 0.22835 0.22922 0.23182 0.23905 0.23946 Eigenvalues --- 0.24452 0.24612 0.24754 0.24988 0.25006 Eigenvalues --- 0.25362 0.25580 0.25796 0.26226 0.27161 Eigenvalues --- 0.29521 0.29880 0.30915 0.31719 0.32247 Eigenvalues --- 0.33483 0.34302 0.34736 0.34955 0.35037 Eigenvalues --- 0.35101 0.35188 0.35323 0.35842 0.35947 Eigenvalues --- 0.35957 0.35990 0.36024 0.36095 0.36166 Eigenvalues --- 0.36405 0.36485 0.36604 0.36885 0.38114 Eigenvalues --- 0.39367 0.40863 0.41571 0.42495 0.42923 Eigenvalues --- 0.43257 0.43912 0.46109 0.46260 0.46750 Eigenvalues --- 0.47159 0.47447 0.47603 0.48154 0.48334 Eigenvalues --- 0.48831 0.49365 0.50282 0.52200 0.52883 Eigenvalues --- 0.53319 0.53758 0.54810 0.55853 0.60240 Eigenvalues --- 0.63679 0.67287 1.28759 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-2.93586532D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13632857D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003708 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 -0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 -0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 -0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 -0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 -0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 -0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 -0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 -0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 3.13375 D102 -0.01043 -0.00000 0.00000 0.00000 0.00000 -0.01043 D103 -0.00195 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D104 3.13706 -0.00000 0.00000 -0.00000 -0.00000 3.13706 D105 0.02911 -0.00000 0.00000 -0.00000 -0.00000 0.02911 D106 -3.13400 -0.00000 0.00000 -0.00000 -0.00000 -3.13400 D107 -3.11849 -0.00000 0.00000 0.00000 0.00000 -3.11849 D108 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D109 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D110 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D111 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D112 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D113 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13831 D114 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 D115 0.00455 0.00000 0.00000 0.00000 0.00000 0.00455 D116 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D117 -0.00481 0.00000 0.00000 -0.00000 -0.00000 -0.00481 D118 3.13356 0.00000 0.00000 -0.00000 -0.00000 3.13356 D119 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12212 0.00000 0.00000 -0.00000 -0.00000 3.12212 D122 0.00185 -0.00000 0.00000 -0.00000 -0.00000 0.00185 D123 -0.01631 0.00000 0.00000 0.00000 0.00000 -0.01631 D124 -3.13658 -0.00000 0.00000 -0.00000 -0.00000 -3.13658 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 0.000037 0.000004 NO Predicted change in Energy=-1.590543D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901835 8.101481 6.704204 2 9 0 -1.704630 11.027357 3.033238 3 9 0 2.317930 9.179446 -0.077767 4 8 0 1.178730 8.316913 4.486453 5 7 0 1.080389 11.284864 4.982752 6 7 0 2.362977 11.070292 5.339877 7 7 0 2.165367 13.019814 4.214708 8 7 0 -0.479052 7.325823 6.511559 9 7 0 3.573585 4.012753 12.031489 10 6 0 2.969492 12.137819 4.858370 11 6 0 0.983823 12.443674 4.310757 12 6 0 0.046618 10.313051 5.239230 13 6 0 0.063799 9.133623 4.237089 14 6 0 -1.256563 8.316969 4.394167 15 6 0 -1.258379 7.086938 3.485869 16 6 0 -1.425891 7.893479 5.822666 17 6 0 -2.170077 7.374667 8.070931 18 6 0 -0.876429 7.028214 7.795199 19 6 0 2.818873 4.523974 11.315284 20 6 0 0.069651 6.386335 8.713029 21 6 0 -0.205982 6.278601 10.080089 22 6 0 0.689049 5.667156 10.935962 23 6 0 1.889059 5.153207 10.434083 24 6 0 2.177849 5.258752 9.070987 25 6 0 1.273021 5.869919 8.223213 26 6 0 0.190197 9.631058 2.809689 27 6 0 1.219919 9.176786 1.992226 28 6 0 1.314264 9.633882 0.690922 29 6 0 0.417206 10.536733 0.151823 30 6 0 -0.612060 11.000280 0.959346 31 6 0 -0.703515 10.541395 2.257948 32 1 0 4.029042 12.287956 4.982891 33 1 0 0.047251 12.817217 3.931549 34 1 0 1.001548 7.861365 5.326695 35 1 0 -2.084779 8.971388 4.123432 36 1 0 -2.727147 7.231304 8.980377 37 1 0 -1.121313 6.686808 10.484320 38 1 0 0.469769 5.590348 11.990850 39 1 0 3.104855 4.860920 8.684475 40 1 0 1.490003 5.946566 7.168346 41 1 0 1.939329 8.473086 2.378999 42 1 0 0.526710 10.868999 -0.869544 43 1 0 -1.338844 11.711814 0.596612 44 1 0 -0.907942 10.830796 5.206118 45 1 0 0.197112 9.919352 6.241629 46 1 0 -0.406000 6.452278 3.720479 47 1 0 -2.172316 6.512827 3.626474 48 1 0 -1.194017 7.384732 2.440862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844589 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649283 4.215697 4.782662 0.000000 5 N 5.381026 3.409288 5.618999 3.010767 0.000000 6 N 6.196246 4.676307 5.738310 3.116387 1.348558 7 N 7.487598 4.510281 5.761688 4.812959 2.185662 8 N 2.551202 5.225142 7.394475 2.798491 4.521406 9 N 9.328919 12.571108 13.225184 9.010477 10.429972 10 C 7.360136 5.139227 5.791542 4.236092 2.076466 11 C 6.299331 3.296330 5.629758 4.135096 1.343035 12 C 3.966177 2.905771 5.891892 2.415143 1.441834 13 C 3.993364 2.857066 4.868387 1.404375 2.493453 14 C 2.844227 3.065794 5.789565 2.437040 3.823111 15 C 3.753388 3.991355 5.465170 2.907491 5.033197 16 C 1.731700 4.204735 7.105282 2.957839 4.299813 17 C 1.712212 6.239963 9.476324 4.995079 5.949120 18 C 2.538590 6.273383 8.764436 4.102709 5.464254 19 C 8.172339 11.460732 12.317711 7.981816 9.425123 20 C 3.975781 7.546335 9.493910 4.777146 6.239563 21 C 4.689042 8.628716 10.861266 6.112357 7.259496 22 C 6.060377 9.844517 11.674403 6.989790 8.194664 23 C 6.749591 10.109043 11.264703 6.774061 8.244282 24 C 6.283785 9.208955 9.954454 5.600762 7.364245 25 C 4.971587 7.899456 8.997282 4.467666 6.313424 26 C 5.202645 2.364317 3.615052 2.348555 2.872232 27 C 6.351998 3.614043 2.343183 2.638607 3.661517 28 C 7.502219 4.067178 1.343407 4.019805 4.604372 29 C 7.738229 3.611850 2.346847 4.929152 4.933294 30 C 6.830044 2.344242 3.602206 4.779945 4.374148 31 C 5.527657 1.356269 4.054578 3.668433 3.340601 32 H 8.278076 6.185892 6.180696 4.913239 3.114602 33 H 6.214732 2.660761 5.870603 4.673425 2.126148 34 H 4.146273 4.754666 5.716504 0.972072 3.441636 35 H 2.843361 2.357975 6.089106 3.348225 4.013588 36 H 2.443089 7.129096 10.549789 6.052253 6.849065 37 H 4.411443 8.642872 11.384170 6.627356 7.500458 38 H 6.754416 10.701771 12.725913 8.015782 9.050625 39 H 7.106549 9.648450 9.800297 5.768643 7.685589 40 H 4.913993 7.288294 7.977665 3.592768 5.782909 41 H 6.502488 4.497863 2.584180 2.245944 3.927264 42 H 8.762177 4.498407 2.586498 5.968667 5.893121 43 H 7.264993 2.557231 4.498852 5.744075 5.027245 44 H 3.697165 2.322662 6.407235 3.345403 2.051715 45 H 3.622444 3.890768 6.706721 2.571386 2.056593 46 H 4.225124 4.805214 5.411462 2.564166 5.211197 47 H 3.539554 4.577296 6.402701 3.901769 5.932278 48 H 4.648275 3.725634 4.679558 3.268536 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844689 6.685059 0.000000 9 N 9.800618 12.008843 7.607229 0.000000 10 C 1.318834 1.356036 6.146609 10.855195 0.000000 11 C 2.201665 1.318032 5.759855 11.721647 2.082381 12 C 2.439070 3.586825 3.289176 9.913023 3.466702 13 C 3.202038 4.418095 2.955680 9.964667 4.225427 14 C 4.645020 5.818810 2.463786 10.009260 5.716110 15 C 5.693739 6.888560 3.133563 10.287182 6.728302 16 C 4.967972 6.462351 1.301272 8.865905 6.185764 17 C 6.454833 8.095321 2.300780 7.744555 7.708653 18 C 5.732430 7.613916 1.376304 6.844105 7.037339 19 C 8.875113 11.091644 6.465481 1.159261 9.984241 20 C 6.211034 8.284320 2.455643 5.378069 7.506466 21 C 7.213145 9.244996 3.729028 4.819456 8.466429 22 C 7.956889 10.070569 4.867338 3.501111 9.165535 23 C 7.822240 10.031973 5.070937 2.586498 9.002262 24 C 6.908650 9.155200 4.228779 3.502166 8.105208 25 C 6.045288 8.245326 2.849416 4.821269 7.313464 26 C 3.632384 4.166418 4.412012 11.316107 4.266781 27 C 4.012321 4.538961 5.170778 11.532293 4.476998 28 C 4.977535 4.960441 6.513289 12.857297 5.135864 29 C 5.566562 5.072356 7.180492 13.915873 5.588312 30 C 5.295734 4.731807 6.659309 13.745455 5.415155 31 C 4.379656 4.266375 5.336994 12.507552 4.775117 32 H 2.094259 2.144530 6.876227 10.879759 1.077355 33 H 3.224549 2.146541 6.090062 12.472476 3.140075 34 H 3.485810 5.403757 1.970503 8.147481 4.730771 35 H 5.066326 5.870419 3.315025 10.915242 6.009332 36 H 7.341691 8.952941 3.340348 7.705036 8.574178 37 H 7.603979 9.498277 4.074760 5.620175 8.837393 38 H 8.823234 10.887626 5.825355 3.481972 9.999513 39 H 7.091758 9.350349 4.862274 3.484479 8.222571 40 H 5.509805 7.694864 2.492167 5.633037 6.771742 41 H 3.961282 4.908529 4.923701 10.758063 4.542993 42 H 6.478372 5.758543 8.249021 14.924082 6.355005 43 H 6.050916 5.203938 7.413687 14.634340 6.075016 44 H 3.282402 3.901272 3.764699 10.637456 4.106548 45 H 2.613195 4.194676 2.693780 8.933698 3.810655 46 H 5.622787 7.070270 2.925499 9.532118 6.709256 47 H 6.653955 7.842346 3.442648 10.483799 7.719863 48 H 5.885562 6.796038 4.133427 11.228553 6.765426 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436322 1.547783 0.000000 14 C 4.696379 2.529180 1.560433 0.000000 15 C 5.865367 3.896806 2.549785 1.529047 0.000000 16 C 5.366271 2.891887 2.504234 1.499542 2.477738 17 C 7.055553 4.643960 4.773099 3.903977 4.683671 18 C 6.702916 4.263232 4.239921 3.656831 4.326622 19 C 10.730912 8.838396 8.884827 8.882446 9.191981 20 C 7.543677 5.242795 5.251825 4.913121 5.438539 21 C 8.526955 6.306703 6.508809 6.130936 6.726417 22 C 9.481637 7.379012 7.568503 7.321339 7.830207 23 C 9.563759 7.550170 7.588019 7.508989 7.869140 24 C 8.701068 6.691071 6.546022 6.559003 6.807603 25 C 7.655403 5.490868 5.291802 5.200811 5.507408 26 C 3.285400 2.527529 1.516868 2.516052 3.004686 27 C 4.012965 3.634663 2.525448 3.555498 3.569369 28 C 4.594271 4.770252 3.793312 4.696534 4.573526 29 C 4.610229 5.105790 4.333937 5.072114 5.081785 30 C 3.982736 4.384467 3.832074 4.406080 4.702690 31 C 3.267996 3.082675 2.547075 3.133268 3.707956 32 H 3.122398 4.452602 5.121444 6.637239 7.566273 33 H 1.077265 2.825045 3.696280 4.708096 5.894013 34 H 4.693613 2.632547 1.919702 2.485205 3.015899 35 H 4.637691 2.754617 2.157690 1.089726 2.154199 36 H 7.921203 5.584542 5.822970 4.937065 5.689265 37 H 8.699769 6.482643 6.813170 6.306003 7.011220 38 H 10.306122 8.250294 8.534660 8.253743 8.806871 39 H 9.007017 7.137805 6.876283 7.026591 7.142722 40 H 7.115789 4.987087 4.558910 4.567111 4.734415 41 H 4.517771 3.892139 2.721474 3.781401 3.656761 42 H 5.433606 6.152779 5.413272 6.115519 6.038224 43 H 4.441314 5.042812 4.676275 5.094425 5.453783 44 H 2.642314 1.086435 2.182589 2.664606 4.135037 45 H 3.274047 1.087406 2.157157 2.844981 4.211322 46 H 6.178743 4.173372 2.770778 2.157402 1.088295 47 H 6.753103 4.686827 3.498805 2.163998 1.088418 48 H 5.816561 4.236165 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598629 5.684846 0.000000 20 C 3.586408 2.530903 1.466113 4.218809 0.000000 21 C 4.713985 3.015915 2.496426 3.708662 1.398727 22 C 5.964502 4.393017 3.763986 2.446815 2.417086 23 C 6.305802 5.195763 4.257614 1.427237 2.791572 24 C 5.520898 4.937780 3.753298 2.446975 2.417452 25 C 4.140234 3.760635 2.478907 3.709735 1.398107 26 C 3.835226 6.192162 5.724317 10.263401 6.737372 27 C 4.829023 7.189601 6.533417 10.541572 7.367423 28 C 6.072252 8.468129 7.877778 11.884952 8.743558 29 C 6.522443 8.910947 8.509078 12.905199 9.520548 30 C 5.828072 8.133089 7.910505 12.686974 9.048360 31 C 4.498945 6.780099 6.559992 11.430308 7.715593 32 H 7.054994 8.491494 7.722539 10.091736 8.026196 33 H 5.476282 7.188350 7.020935 11.444620 8.013694 34 H 2.477797 4.222192 3.211612 7.092535 3.809383 35 H 2.117408 4.259054 4.326420 9.774867 5.691086 36 H 3.478919 1.076091 2.207045 6.598468 2.933859 37 H 4.824918 2.719835 2.721745 4.570932 2.155494 38 H 6.851601 5.051569 4.634997 2.666802 3.396735 39 H 6.157437 5.875395 4.619372 2.667672 3.397083 40 H 3.755497 4.031168 2.676361 4.581131 2.144024 41 H 4.849690 7.105760 6.273067 9.809499 6.926048 42 H 7.579713 9.970713 9.581138 13.927793 10.589092 43 H 6.472936 8.681431 8.600558 13.558820 9.809220 44 H 3.045691 4.663149 4.600430 9.538714 5.745201 45 H 2.629416 3.927512 3.453223 7.856571 4.313498 46 H 2.745255 4.784266 4.142023 8.473443 5.015590 47 H 2.699372 4.527248 4.395819 9.380049 5.560167 48 H 3.427709 5.714059 5.375584 10.150990 6.475626 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015900 9.055258 9.003814 7.891240 6.680188 27 C 8.708973 9.622357 9.375601 8.147237 7.054317 28 C 10.085907 11.003938 10.739461 9.492788 8.420482 29 C 10.820838 11.835723 11.699298 10.512299 9.362634 30 C 10.278479 11.387185 11.411157 10.322183 9.090539 31 C 8.922155 10.050143 10.129324 9.089889 7.830311 32 H 8.945905 9.509448 9.230367 8.339613 7.699775 33 H 8.978985 10.029810 10.218231 9.385289 8.257471 34 H 5.153448 6.031259 5.848693 4.709246 3.525531 35 H 6.801672 8.063661 8.378198 7.512120 6.140206 36 H 2.910891 4.235714 5.266983 5.287548 4.292786 37 H 1.080678 2.126284 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861934 3.384332 2.136881 1.079676 41 H 8.290049 9.091648 8.712548 7.427754 6.432361 42 H 11.895506 12.901764 12.739634 11.533225 10.403173 43 H 10.988154 12.147115 12.256040 11.217137 9.955632 44 H 6.706028 7.876844 8.209132 7.450301 6.202399 45 H 5.305782 6.352947 6.569284 5.800842 4.634885 46 H 6.365125 7.340214 7.212999 6.060422 4.840750 47 H 6.750591 7.895011 8.042815 7.080915 5.780457 48 H 7.781872 8.869202 8.853058 7.736138 6.466569 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380329 32 H 5.149625 5.149236 5.730195 6.281032 6.275895 33 H 3.380918 4.288224 4.715994 4.429876 3.545411 34 H 3.182047 3.591198 4.972926 5.854772 5.615181 35 H 2.708617 3.937672 4.875912 4.948123 4.036923 36 H 7.235130 8.258237 9.529976 9.937615 9.111296 37 H 8.323979 9.154071 10.513226 11.133259 10.468549 38 H 10.034900 10.648838 12.031280 12.830903 12.334173 39 H 8.109412 8.183269 9.480732 10.594549 10.544422 40 H 5.853449 6.107330 7.455481 8.452936 8.277100 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896231 4.194359 5.172794 5.233393 4.260440 45 H 3.444035 4.433393 5.669204 6.124977 5.452127 46 H 3.360005 3.612951 4.718064 5.485959 5.324532 47 H 3.996495 4.612451 5.524010 5.913598 5.448413 48 H 2.664219 3.039706 3.796371 4.215548 3.950411 31 32 33 34 35 31 C 0.000000 32 H 5.733488 0.000000 33 H 2.923004 4.152120 0.000000 34 H 4.416674 5.373884 5.236180 0.000000 35 H 2.802293 7.008359 4.401451 3.493623 0.000000 36 H 7.761626 9.337865 8.024361 5.258282 5.199080 37 H 9.094262 9.389608 9.049103 5.699756 6.827039 38 H 10.982662 10.326561 10.833212 7.060543 8.936074 39 H 9.384655 8.349654 9.759197 4.970037 8.039363 40 H 7.073612 7.171901 7.730733 2.701245 5.585706 41 H 3.358152 5.069555 4.986165 3.153180 4.414158 42 H 3.376682 6.966403 5.203453 6.903964 5.945638 43 H 2.129215 6.955975 3.776901 6.532769 4.528224 44 H 2.969386 5.152374 2.546133 3.532451 2.452458 45 H 4.131318 4.677435 3.708983 2.391554 3.254600 46 H 4.352975 7.437635 6.384546 2.558642 3.053945 47 H 4.501067 8.581889 6.690656 3.844830 2.509811 48 H 3.199777 7.601570 5.768430 3.657283 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266500 0.000000 38 H 4.687853 2.450184 0.000000 39 H 6.302264 4.943056 4.290438 0.000000 40 H 4.766379 4.285162 4.942096 2.466784 0.000000 41 H 8.179010 8.846159 10.141867 7.359703 5.433510 42 H 10.992786 12.211344 13.901696 11.576836 9.474490 43 H 9.606762 11.093456 13.060325 11.493248 9.188479 44 H 5.523665 6.713983 8.682912 7.990052 5.784132 45 H 4.824690 5.494361 7.201955 6.325362 4.279416 46 H 5.801821 6.805602 8.361157 6.284886 3.967160 47 H 5.430315 6.940095 8.820112 7.494045 5.126216 48 H 6.718577 8.074008 9.858513 7.989533 5.623290 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653853 6.242865 4.712687 0.000000 45 H 4.477378 7.181870 6.118685 1.767529 0.000000 46 H 3.373988 6.437832 6.188009 4.650858 4.329035 47 H 4.722757 6.817269 6.074883 4.768518 4.904859 48 H 3.317558 5.104880 4.705940 4.427622 4.775497 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390044 0.0703933 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4045286345 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3646834854 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000017 0.000013 -0.000018 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1120. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2394 619. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1877. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2980 2432. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000031 0.000004386 0.000001546 2 9 0.000002427 0.000003548 0.000001602 3 9 -0.000001728 -0.000001445 -0.000000830 4 8 -0.000000676 -0.000000961 -0.000000476 5 7 0.000003752 -0.000000936 0.000000307 6 7 0.000003571 -0.000002868 -0.000000372 7 7 0.000005917 -0.000002361 0.000000195 8 7 -0.000001223 0.000000968 -0.000000011 9 7 -0.000003313 -0.000006278 -0.000002749 10 6 0.000004842 -0.000003546 -0.000000300 11 6 0.000005007 -0.000000721 0.000000733 12 6 0.000002460 0.000000452 0.000000587 13 6 0.000000126 0.000000678 0.000000243 14 6 -0.000000801 0.000002575 0.000000714 15 6 -0.000003026 0.000002838 0.000000432 16 6 -0.000000648 0.000002287 0.000000745 17 6 -0.000000516 0.000002858 0.000000902 18 6 -0.000000955 0.000001221 0.000000225 19 6 -0.000002818 -0.000005044 -0.000002269 20 6 -0.000001453 -0.000000471 -0.000000393 21 6 -0.000000997 -0.000000401 -0.000000279 22 6 -0.000001434 -0.000001920 -0.000000935 23 6 -0.000002358 -0.000003527 -0.000001575 24 6 -0.000002888 -0.000003554 -0.000001675 25 6 -0.000002454 -0.000002030 -0.000001174 26 6 0.000000343 0.000000864 0.000000390 27 6 -0.000000719 -0.000000415 -0.000000250 28 6 -0.000000780 -0.000000179 -0.000000147 29 6 0.000000334 0.000001231 0.000000433 30 6 0.000001328 0.000002519 0.000001105 31 6 0.000001235 0.000002350 0.000001029 32 1 0.000005156 -0.000005165 -0.000000851 33 1 0.000005371 0.000000841 0.000001247 34 1 -0.000001025 -0.000000959 -0.000000471 35 1 -0.000000018 0.000003792 0.000001295 36 1 -0.000000145 0.000003489 0.000001165 37 1 -0.000000170 0.000000766 0.000000244 38 1 -0.000001033 -0.000001860 -0.000000793 39 1 -0.000003656 -0.000004774 -0.000002298 40 1 -0.000002838 -0.000002072 -0.000001226 41 1 -0.000001585 -0.000001505 -0.000000805 42 1 0.000000266 0.000001340 0.000000497 43 1 0.000002193 0.000003631 0.000001630 44 1 0.000003154 0.000001860 0.000001201 45 1 0.000002404 -0.000000011 0.000000426 46 1 -0.000003798 0.000001498 -0.000000160 47 1 -0.000003763 0.000004061 0.000000712 48 1 -0.000003101 0.000002948 0.000000432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006278 RMS 0.000002235 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 0.000000034 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 18 100 DE= 3.00D-11 DEPred=-1.59D-11 R=-1.89D+00 Trust test=-1.89D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00210 0.00236 0.00289 0.00343 0.00616 Eigenvalues --- 0.00859 0.01142 0.01386 0.01691 0.01792 Eigenvalues --- 0.01840 0.01890 0.01928 0.02109 0.02123 Eigenvalues --- 0.02183 0.02193 0.02227 0.02236 0.02242 Eigenvalues --- 0.02249 0.02257 0.02269 0.02281 0.02290 Eigenvalues --- 0.02299 0.02312 0.02321 0.02327 0.02542 Eigenvalues --- 0.02657 0.02745 0.02967 0.03881 0.04623 Eigenvalues --- 0.04983 0.05158 0.05378 0.05460 0.05624 Eigenvalues --- 0.05705 0.05891 0.06138 0.06511 0.06898 Eigenvalues --- 0.07520 0.08150 0.08345 0.09630 0.12821 Eigenvalues --- 0.15415 0.15559 0.15870 0.15905 0.15987 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16010 Eigenvalues --- 0.16049 0.16082 0.16224 0.16954 0.17397 Eigenvalues --- 0.19051 0.19345 0.20764 0.22053 0.22167 Eigenvalues --- 0.22850 0.22910 0.23182 0.23901 0.23944 Eigenvalues --- 0.24426 0.24610 0.24749 0.24987 0.25007 Eigenvalues --- 0.25359 0.25583 0.25801 0.26253 0.27155 Eigenvalues --- 0.29539 0.29897 0.30933 0.31758 0.32283 Eigenvalues --- 0.33469 0.34271 0.34757 0.34955 0.35036 Eigenvalues --- 0.35101 0.35196 0.35327 0.35842 0.35946 Eigenvalues --- 0.35956 0.35989 0.36024 0.36098 0.36164 Eigenvalues --- 0.36406 0.36485 0.36595 0.36873 0.38125 Eigenvalues --- 0.39364 0.40857 0.41567 0.42491 0.42929 Eigenvalues --- 0.43300 0.43951 0.46111 0.46245 0.46763 Eigenvalues --- 0.47174 0.47444 0.47606 0.48160 0.48349 Eigenvalues --- 0.48830 0.49361 0.50323 0.52164 0.52875 Eigenvalues --- 0.53319 0.53754 0.54829 0.55868 0.60241 Eigenvalues --- 0.63736 0.67282 1.28790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-2.66136395D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.10132973D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003670 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 -0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65388 R6 1.83695 0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 -0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 -0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 -0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 -0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 -0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 -0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 -0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 -0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85596 0.00000 0.00000 -0.00000 -0.00000 1.85595 A3 1.91577 0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12652 0.00000 0.00000 -0.00000 -0.00000 2.12652 A5 2.23828 -0.00000 0.00000 0.00000 0.00000 2.23828 A6 1.78433 0.00000 0.00000 0.00000 0.00000 1.78433 A7 1.78512 0.00000 0.00000 0.00000 0.00000 1.78512 A8 1.95843 -0.00000 0.00000 0.00000 0.00000 1.95843 A9 2.01205 -0.00000 0.00000 -0.00000 -0.00000 2.01205 A10 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A11 2.15007 -0.00000 0.00000 0.00000 0.00000 2.15007 A12 1.92748 -0.00000 0.00000 -0.00000 -0.00000 1.92748 A13 2.13866 0.00000 0.00000 0.00000 0.00000 2.13866 A14 2.21698 -0.00000 0.00000 -0.00000 -0.00000 2.21698 A15 1.97194 -0.00000 0.00000 -0.00000 -0.00000 1.97194 A16 1.87898 0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.88470 0.00000 0.00000 0.00000 0.00000 1.88470 A18 1.93174 0.00000 0.00000 0.00000 0.00000 1.93174 A19 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A20 1.89888 -0.00000 0.00000 0.00000 0.00000 1.89888 A21 1.91452 -0.00000 0.00000 -0.00000 -0.00000 1.91452 A22 1.92787 -0.00000 0.00000 -0.00000 -0.00000 1.92787 A23 1.86674 -0.00000 0.00000 -0.00000 -0.00000 1.86674 A24 1.90099 0.00000 0.00000 0.00000 0.00000 1.90099 A25 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A26 1.91438 0.00000 0.00000 0.00000 0.00000 1.91438 A27 1.94144 -0.00000 0.00000 -0.00000 -0.00000 1.94144 A28 1.91691 0.00000 0.00000 0.00000 0.00000 1.91691 A29 1.87947 0.00000 0.00000 0.00000 0.00000 1.87947 A30 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A31 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A32 1.89700 -0.00000 0.00000 -0.00000 -0.00000 1.89700 A33 1.91786 -0.00000 0.00000 -0.00000 -0.00000 1.91786 A34 1.92685 -0.00000 0.00000 0.00000 0.00000 1.92685 A35 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A36 1.89886 0.00000 0.00000 0.00000 0.00000 1.89886 A37 1.89673 -0.00000 0.00000 0.00000 0.00000 1.89673 A38 1.89439 -0.00000 0.00000 -0.00000 -0.00000 1.89439 A39 1.98566 0.00000 0.00000 -0.00000 -0.00000 1.98566 A40 2.14989 0.00000 0.00000 -0.00000 -0.00000 2.14988 A41 2.14761 -0.00000 0.00000 0.00000 0.00000 2.14761 A42 1.92937 -0.00000 0.00000 0.00000 0.00000 1.92937 A43 2.10589 0.00000 0.00000 -0.00000 -0.00000 2.10588 A44 2.24779 0.00000 0.00000 0.00000 0.00000 2.24780 A45 1.98937 0.00000 0.00000 -0.00000 -0.00000 1.98937 A46 2.08545 -0.00000 0.00000 0.00000 0.00000 2.08545 A47 2.20833 0.00000 0.00000 0.00000 0.00000 2.20833 A48 2.11579 0.00000 0.00000 0.00000 0.00000 2.11579 A49 2.09186 -0.00000 0.00000 0.00000 0.00000 2.09186 A50 2.07553 0.00000 0.00000 -0.00000 -0.00000 2.07553 A51 2.10838 -0.00000 0.00000 0.00000 0.00000 2.10838 A52 2.09833 0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07639 -0.00000 0.00000 -0.00000 -0.00000 2.07639 A54 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A55 2.10031 -0.00000 0.00000 -0.00000 -0.00000 2.10031 A56 2.09266 0.00000 0.00000 0.00000 0.00000 2.09266 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09549 -0.00000 0.00000 0.00000 0.00000 2.09549 A59 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3.12212 -0.00000 0.00000 0.00000 0.00000 3.12212 D122 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D123 -0.01631 -0.00000 0.00000 -0.00000 -0.00000 -0.01631 D124 -3.13658 0.00000 0.00000 0.00000 0.00000 -3.13658 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=-1.392873D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901846 8.101464 6.704201 2 9 0 -1.704620 11.027372 3.033248 3 9 0 2.317911 9.179429 -0.077778 4 8 0 1.178724 8.316901 4.486447 5 7 0 1.080408 11.284854 4.982747 6 7 0 2.362997 11.070272 5.339859 7 7 0 2.165390 13.019799 4.214698 8 7 0 -0.479054 7.325832 6.511564 9 7 0 3.573595 4.012785 12.031501 10 6 0 2.969515 12.137796 4.858350 11 6 0 0.983843 12.443667 4.310757 12 6 0 0.046632 10.313048 5.239232 13 6 0 0.063798 9.133621 4.237089 14 6 0 -1.256568 8.316977 4.394171 15 6 0 -1.258400 7.086949 3.485869 16 6 0 -1.425895 7.893482 5.822670 17 6 0 -2.170089 7.374646 8.070926 18 6 0 -0.876435 7.028210 7.795200 19 6 0 2.818881 4.523999 11.315293 20 6 0 0.069648 6.386336 8.713031 21 6 0 -0.206014 6.278545 10.080082 22 6 0 0.689020 5.667108 10.935956 23 6 0 1.889063 5.153223 10.434090 24 6 0 2.177881 5.258824 9.071004 25 6 0 1.273049 5.869982 8.223228 26 6 0 0.190195 9.631057 2.809689 27 6 0 1.219908 9.176776 1.992220 28 6 0 1.314251 9.633873 0.690917 29 6 0 0.417200 10.536732 0.151822 30 6 0 -0.612059 11.000288 0.959351 31 6 0 -0.703512 10.541403 2.257953 32 1 0 4.029068 12.287925 4.982862 33 1 0 0.047270 12.817219 3.931560 34 1 0 1.001543 7.861358 5.326691 35 1 0 -2.084781 8.971403 4.123443 36 1 0 -2.727163 7.231274 8.980368 37 1 0 -1.121372 6.686700 10.484304 38 1 0 0.469718 5.590257 11.990837 39 1 0 3.104912 4.861041 8.684501 40 1 0 1.490055 5.946671 7.168369 41 1 0 1.939314 8.473069 2.378990 42 1 0 0.526702 10.868999 -0.869544 43 1 0 -1.338838 11.711829 0.596621 44 1 0 -0.907926 10.830799 5.206127 45 1 0 0.197130 9.919347 6.241629 46 1 0 -0.406023 6.452284 3.720471 47 1 0 -2.172339 6.512843 3.626479 48 1 0 -1.194044 7.384746 2.440862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844603 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649290 4.215698 4.782661 0.000000 5 N 5.381052 3.409284 5.618998 3.010768 0.000000 6 N 6.196274 4.676301 5.738301 3.116386 1.348558 7 N 7.487625 4.510273 5.761689 4.812962 2.185662 8 N 2.551202 5.225140 7.394475 2.798490 4.521400 9 N 9.328920 12.571099 13.225187 9.010475 10.429952 10 C 7.360165 5.139219 5.791536 4.236093 2.076466 11 C 6.299355 3.296324 5.629763 4.135099 1.343035 12 C 3.966202 2.905771 5.891892 2.415144 1.441834 13 C 3.993374 2.857066 4.868387 1.404375 2.493453 14 C 2.844226 3.065795 5.789564 2.437040 3.823110 15 C 3.753373 3.991354 5.465166 2.907492 5.033197 16 C 1.731700 4.204738 7.105281 2.957839 4.299817 17 C 1.712212 6.239973 9.476326 4.995086 5.949144 18 C 2.538591 6.273386 8.764438 4.102713 5.464261 19 C 8.172340 11.460724 12.317714 7.981815 9.425105 20 C 3.975781 7.546335 9.493912 4.777149 6.239562 21 C 4.689042 8.628733 10.861281 6.112377 7.259534 22 C 6.060376 9.844528 11.674417 6.989806 8.194691 23 C 6.749593 10.109037 11.264706 6.774061 8.244269 24 C 6.283788 9.208933 9.954444 5.600743 7.364193 25 C 4.971589 7.899435 8.997270 4.467644 6.313372 26 C 5.202653 2.364317 3.615052 2.348555 2.872230 27 C 6.352001 3.614043 2.343183 2.638607 3.661516 28 C 7.502222 4.067178 1.343407 4.019804 4.604370 29 C 7.738233 3.611850 2.346847 4.929152 4.933291 30 C 6.830052 2.344243 3.602206 4.779945 4.374144 31 C 5.527666 1.356269 4.054578 3.668433 3.340598 32 H 8.278105 6.185884 6.180686 4.913239 3.114602 33 H 6.214754 2.660758 5.870615 4.673430 2.126149 34 H 4.146279 4.754665 5.716504 0.972072 3.441634 35 H 2.843361 2.357977 6.089107 3.348225 4.013587 36 H 2.443088 7.129108 10.549790 6.052261 6.849094 37 H 4.411443 8.642907 11.384197 6.627390 7.500533 38 H 6.754415 10.701792 12.725935 8.015806 9.050674 39 H 7.106552 9.648415 9.800275 5.768608 7.685505 40 H 4.913998 7.288257 7.977638 3.592719 5.782816 41 H 6.502489 4.497863 2.584180 2.245943 3.927264 42 H 8.762180 4.498407 2.586498 5.968666 5.893118 43 H 7.265002 2.557231 4.498852 5.744074 5.027241 44 H 3.697190 2.322663 6.407237 3.345404 2.051715 45 H 3.622474 3.890769 6.706720 2.571386 2.056593 46 H 4.225113 4.805212 5.411453 2.564165 5.211195 47 H 3.539529 4.577298 6.402698 3.901768 5.932277 48 H 4.648261 3.725632 4.679557 3.268540 5.181230 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844685 6.685053 0.000000 9 N 9.800599 12.008819 7.607230 0.000000 10 C 1.318834 1.356036 6.146604 10.855174 0.000000 11 C 2.201665 1.318032 5.759848 11.721624 2.082381 12 C 2.439070 3.586825 3.289169 9.913006 3.466703 13 C 3.202036 4.418096 2.955677 9.964662 4.225426 14 C 4.645019 5.818809 2.463788 10.009263 5.716109 15 C 5.693737 6.888558 3.133572 10.287200 6.728300 16 C 4.967977 6.462354 1.301272 8.865906 6.185769 17 C 6.454862 8.095346 2.300780 7.744557 7.708682 18 C 5.732441 7.613924 1.376304 6.844106 7.037350 19 C 8.875097 11.091624 6.465482 1.159261 9.984223 20 C 6.211038 8.284321 2.455643 5.378069 7.506470 21 C 7.213194 9.245041 3.729032 4.819455 8.466480 22 C 7.956927 10.070603 4.867341 3.501110 9.165575 23 C 7.822229 10.031959 5.070938 2.586497 9.002251 24 C 6.908591 9.155140 4.228778 3.502167 8.105146 25 C 6.045231 8.245269 2.849414 4.821269 7.313405 26 C 3.632378 4.166416 4.412011 11.316103 4.266776 27 C 4.012314 4.538961 5.170777 11.532293 4.476993 28 C 4.977526 4.960440 6.513289 12.857297 5.135857 29 C 5.566553 5.072351 7.180492 13.915871 5.588302 30 C 5.295725 4.731800 6.659309 13.745450 5.415145 31 C 4.379649 4.266369 5.336992 12.507547 4.775109 32 H 2.094259 2.144530 6.876224 10.879738 1.077355 33 H 3.224549 2.146541 6.090055 12.472452 3.140075 34 H 3.485808 5.403757 1.970503 8.147480 4.730770 35 H 5.066324 5.870417 3.315024 10.915241 6.009330 36 H 7.341726 8.952972 3.340348 7.705040 8.574214 37 H 7.604068 9.498364 4.074767 5.620174 8.837487 38 H 8.823297 10.887687 5.825360 3.481971 9.999581 39 H 7.091659 9.350250 4.862270 3.484481 8.222465 40 H 5.509697 7.694764 2.492162 5.633037 6.771634 41 H 3.961277 4.908532 4.923700 10.758065 4.542991 42 H 6.478362 5.758538 8.249021 14.924081 6.354995 43 H 6.050907 5.203929 7.413686 14.634334 6.075005 44 H 3.282402 3.901272 3.764689 10.637437 4.106548 45 H 2.613197 4.194676 2.693772 8.933677 3.810656 46 H 5.622784 7.070268 2.925513 9.532142 6.709253 47 H 6.653953 7.842345 3.442656 10.483818 7.719862 48 H 5.885560 6.796036 4.133436 11.228573 6.765423 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436323 1.547783 0.000000 14 C 4.696378 2.529180 1.560432 0.000000 15 C 5.865366 3.896806 2.549785 1.529047 0.000000 16 C 5.366274 2.891890 2.504236 1.499542 2.477738 17 C 7.055575 4.643980 4.773107 3.903976 4.683662 18 C 6.702922 4.263236 4.239924 3.656832 4.326625 19 C 10.730892 8.838381 8.884823 8.882449 9.191997 20 C 7.543675 5.242793 5.251825 4.913122 5.438546 21 C 8.526992 6.306732 6.508827 6.130942 6.726416 22 C 9.481664 7.379030 7.568517 7.321344 7.830210 23 C 9.563744 7.550158 7.588016 7.508991 7.869154 24 C 8.701014 6.691030 6.546002 6.559002 6.807628 25 C 7.655351 5.490825 5.291780 5.200810 5.507432 26 C 3.285401 2.527529 1.516868 2.516051 3.004685 27 C 4.012969 3.634663 2.525448 3.555497 3.569366 28 C 4.594275 4.770252 3.793312 4.696533 4.573523 29 C 4.610230 5.105790 4.333937 5.072114 5.081782 30 C 3.982734 4.384467 3.832074 4.406080 4.702688 31 C 3.267994 3.082675 2.547075 3.133268 3.707954 32 H 3.122399 4.452602 5.121442 6.637238 7.566270 33 H 1.077265 2.825045 3.696284 4.708097 5.894014 34 H 4.693612 2.632544 1.919701 2.485206 3.015903 35 H 4.637689 2.754617 2.157689 1.089726 2.154199 36 H 7.921229 5.584565 5.822979 4.937064 5.689254 37 H 8.699844 6.482701 6.813205 6.306013 7.011210 38 H 10.306172 8.250328 8.534683 8.253750 8.806869 39 H 9.006931 7.137741 6.876249 7.026588 7.142754 40 H 7.115698 4.987012 4.558867 4.567107 4.734453 41 H 4.517776 3.892140 2.721474 3.781400 3.656758 42 H 5.433607 6.152779 5.413272 6.115519 6.038221 43 H 4.441311 5.042812 4.676275 5.094426 5.453782 44 H 2.642314 1.086435 2.182589 2.664605 4.135036 45 H 3.274046 1.087406 2.157157 2.844983 4.211325 46 H 6.178741 4.173372 2.770775 2.157402 1.088295 47 H 6.753103 4.686828 3.498804 2.163998 1.088418 48 H 5.816561 4.236165 2.804846 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598631 5.684847 0.000000 20 C 3.586409 2.530904 1.466113 4.218809 0.000000 21 C 4.713988 3.015913 2.496426 3.708662 1.398727 22 C 5.964504 4.393016 3.763987 2.446815 2.417087 23 C 6.305804 5.195765 4.257616 1.427237 2.791573 24 C 5.520897 4.937783 3.753299 2.446974 2.417453 25 C 4.140233 3.760639 2.478907 3.709735 1.398107 26 C 3.835227 6.192168 5.724320 10.263398 6.737373 27 C 4.829023 7.189605 6.533419 10.541572 7.367425 28 C 6.072252 8.468132 7.877781 11.884952 8.743560 29 C 6.522444 8.910951 8.509080 12.905197 9.520550 30 C 5.828074 8.133096 7.910508 12.686971 9.048361 31 C 4.498947 6.780107 6.559995 11.430303 7.715594 32 H 7.055000 8.491525 7.722552 10.091719 8.026202 33 H 5.476285 7.188368 7.020938 11.444599 8.013690 34 H 2.477798 4.222199 3.211616 7.092534 3.809385 35 H 2.117408 4.259053 4.326419 9.774867 5.691086 36 H 3.478919 1.076091 2.207046 6.598471 2.933861 37 H 4.824924 2.719829 2.721746 4.570931 2.155494 38 H 6.851604 5.051566 4.634997 2.666802 3.396735 39 H 6.157434 5.875400 4.619373 2.667673 3.397083 40 H 3.755495 4.031175 2.676363 4.581130 2.144025 41 H 4.849688 7.105762 6.273069 9.809501 6.926051 42 H 7.579714 9.970717 9.581141 13.927792 10.589094 43 H 6.472938 8.681438 8.600561 13.558815 9.809221 44 H 3.045693 4.663167 4.600432 9.538696 5.745196 45 H 2.629423 3.927538 3.453230 7.856553 4.313495 46 H 2.745257 4.784260 4.142029 8.473466 5.015603 47 H 2.699370 4.527230 4.395817 9.380066 5.560172 48 H 3.427709 5.714051 5.375586 10.151008 6.475634 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397344 0.000000 25 C 2.408830 2.782291 2.404397 1.382375 0.000000 26 C 8.015917 9.055272 9.003813 7.891222 6.680169 27 C 8.708990 9.622371 9.375602 8.147222 7.054301 28 C 10.085923 11.003953 10.739462 9.492774 8.420468 29 C 10.820854 11.835737 11.699298 10.512284 9.362618 30 C 10.278495 11.387198 11.411155 10.322165 9.090522 31 C 8.922172 10.050156 10.129321 9.089870 7.830292 32 H 8.945961 9.509494 9.230357 8.339548 7.699714 33 H 8.979016 10.029830 10.218215 9.385240 8.257424 34 H 5.153466 6.031274 5.848693 4.709228 3.525510 35 H 6.801676 8.063664 8.378198 7.512117 6.140202 36 H 2.910886 4.235711 5.266986 5.287555 4.292794 37 H 1.080678 2.126282 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398984 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384331 2.136880 1.079676 41 H 8.290065 9.091663 8.712551 7.427741 6.432347 42 H 11.895522 12.901778 12.739634 11.533211 10.403159 43 H 10.988170 12.147128 12.256037 11.217118 9.955614 44 H 6.706051 7.876858 8.209117 7.450260 6.202358 45 H 5.305815 6.352967 6.569269 5.800794 4.634834 46 H 6.365127 7.340222 7.213020 6.060455 4.840783 47 H 6.750579 7.895005 8.042830 7.080948 5.780490 48 H 7.781874 8.869207 8.853074 7.736162 6.466592 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385750 1.380329 32 H 5.149619 5.149229 5.730184 6.281019 6.275883 33 H 3.380925 4.288234 4.716005 4.429885 3.545417 34 H 3.182047 3.591198 4.972926 5.854772 5.615181 35 H 2.708617 3.937672 4.875912 4.948124 4.036925 36 H 7.235138 8.258242 9.529979 9.937620 9.111303 37 H 8.324012 9.154101 10.513255 11.133289 10.468581 38 H 10.034923 10.648860 12.031303 12.830925 12.334195 39 H 8.109381 8.183241 9.480706 10.594522 10.544391 40 H 5.853412 6.107297 7.455451 8.452905 8.277067 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400768 3.862819 3.371302 2.159251 1.079847 44 H 2.896233 4.194361 5.172796 5.233395 4.260443 45 H 3.444035 4.433392 5.669203 6.124977 5.452127 46 H 3.360000 3.612943 4.718055 5.485952 5.324526 47 H 3.996495 4.612449 5.524008 5.913597 5.448414 48 H 2.664219 3.039706 3.796370 4.215546 3.950409 31 32 33 34 35 31 C 0.000000 32 H 5.733479 0.000000 33 H 2.923008 4.152120 0.000000 34 H 4.416674 5.373883 5.236181 0.000000 35 H 2.802295 7.008357 4.401450 3.493623 0.000000 36 H 7.761635 9.337903 8.024383 5.258290 5.199079 37 H 9.094295 9.389708 9.049168 5.699786 6.827048 38 H 10.982684 10.326637 10.833253 7.060565 8.936079 39 H 9.384622 8.349540 9.759119 4.970006 8.039357 40 H 7.073577 7.171787 7.730653 2.701194 5.585699 41 H 3.358152 5.069551 4.986175 3.153180 4.414158 42 H 3.376682 6.966389 5.203462 6.903964 5.945640 43 H 2.129215 6.955962 3.776904 6.532769 4.528226 44 H 2.969388 5.152375 2.546131 3.532448 2.452457 45 H 4.131318 4.677436 3.708981 2.391550 3.254602 46 H 4.352971 7.437632 6.384547 2.558647 3.053945 47 H 4.501067 8.581887 6.690657 3.844833 2.509812 48 H 3.199775 7.601567 5.768432 3.657290 2.478300 36 37 38 39 40 36 H 0.000000 37 H 2.266484 0.000000 38 H 4.687847 2.450182 0.000000 39 H 6.302273 4.943056 4.290438 0.000000 40 H 4.766390 4.285163 4.942096 2.466782 0.000000 41 H 8.179013 8.846187 10.141889 7.359677 5.433477 42 H 10.992791 12.211374 13.901718 11.576810 9.474461 43 H 9.606770 11.093489 13.060347 11.493216 9.188447 44 H 5.523685 6.714035 8.682941 7.989992 5.784065 45 H 4.824719 5.494428 7.201993 6.325289 4.279328 46 H 5.801813 6.805595 8.361158 6.284928 3.967210 47 H 5.430294 6.940066 8.820096 7.494093 5.126272 48 H 6.718567 8.074002 9.858514 7.989565 5.623323 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653855 6.242868 4.712690 0.000000 45 H 4.477377 7.181869 6.118685 1.767529 0.000000 46 H 3.373981 6.437825 6.188004 4.650858 4.329037 47 H 4.722754 6.817268 6.074884 4.768518 4.904861 48 H 3.317560 5.104878 4.705936 4.427621 4.775499 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390042 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4044335384 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3645883893 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000019 -0.000013 0.000017 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 830. Iteration 1 A*A^-1 deviation from orthogonality is 4.38D-15 for 1366 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 830. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3190 386. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000035 0.000004246 0.000001395 2 9 0.000002379 0.000003529 0.000001655 3 9 -0.000001739 -0.000001435 -0.000000819 4 8 -0.000000797 -0.000000989 -0.000000411 5 7 0.000003650 -0.000000876 0.000000303 6 7 0.000003659 -0.000002896 -0.000000205 7 7 0.000005738 -0.000002241 0.000000309 8 7 -0.000001236 0.000000839 0.000000181 9 7 -0.000003211 -0.000006332 -0.000002708 10 6 0.000004866 -0.000003703 -0.000000478 11 6 0.000005087 -0.000000607 0.000000636 12 6 0.000002417 0.000000384 0.000000574 13 6 0.000000344 0.000000848 0.000000284 14 6 -0.000000793 0.000002517 0.000000726 15 6 -0.000003006 0.000002769 0.000000430 16 6 -0.000000770 0.000002528 0.000000667 17 6 -0.000000205 0.000002991 0.000000941 18 6 -0.000001038 0.000001026 0.000000248 19 6 -0.000002883 -0.000005060 -0.000002209 20 6 -0.000001508 -0.000000419 -0.000000448 21 6 -0.000000910 -0.000000404 -0.000000358 22 6 -0.000001386 -0.000001883 -0.000000900 23 6 -0.000002471 -0.000003442 -0.000001634 24 6 -0.000002958 -0.000003553 -0.000001786 25 6 -0.000002444 -0.000002076 -0.000001080 26 6 0.000000264 0.000000880 0.000000318 27 6 -0.000000771 -0.000000377 -0.000000260 28 6 -0.000000807 -0.000000144 -0.000000174 29 6 0.000000304 0.000001223 0.000000469 30 6 0.000001369 0.000002473 0.000001110 31 6 0.000001395 0.000002261 0.000000998 32 1 0.000005156 -0.000005156 -0.000000833 33 1 0.000005454 0.000000785 0.000001246 34 1 -0.000001013 -0.000000892 -0.000000538 35 1 -0.000000023 0.000003808 0.000001295 36 1 -0.000000113 0.000003480 0.000001179 37 1 -0.000000190 0.000000848 0.000000247 38 1 -0.000000996 -0.000001848 -0.000000829 39 1 -0.000003680 -0.000004801 -0.000002274 40 1 -0.000002868 -0.000002106 -0.000001216 41 1 -0.000001570 -0.000001505 -0.000000793 42 1 0.000000270 0.000001333 0.000000517 43 1 0.000002180 0.000003638 0.000001629 44 1 0.000003205 0.000001842 0.000001185 45 1 0.000002383 -0.000000005 0.000000414 46 1 -0.000003829 0.000001505 -0.000000174 47 1 -0.000003782 0.000004047 0.000000706 48 1 -0.000003091 0.000002952 0.000000468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006332 RMS 0.000002236 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 0.000000039 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 18 101 DE= -2.59D-11 DEPred=-1.39D-11 R= 1.86D+00 Trust test= 1.86D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00211 0.00262 0.00288 0.00346 0.00611 Eigenvalues --- 0.00873 0.01143 0.01384 0.01691 0.01793 Eigenvalues --- 0.01840 0.01888 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02193 0.02227 0.02235 0.02242 Eigenvalues --- 0.02249 0.02257 0.02269 0.02281 0.02290 Eigenvalues --- 0.02299 0.02312 0.02321 0.02327 0.02539 Eigenvalues --- 0.02653 0.02744 0.02984 0.03875 0.04618 Eigenvalues --- 0.04986 0.05145 0.05385 0.05455 0.05623 Eigenvalues --- 0.05705 0.05900 0.06108 0.06510 0.06876 Eigenvalues --- 0.07522 0.08068 0.08308 0.09627 0.12822 Eigenvalues --- 0.15400 0.15527 0.15871 0.15905 0.15987 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16010 Eigenvalues --- 0.16048 0.16080 0.16223 0.16944 0.17409 Eigenvalues --- 0.19049 0.19356 0.20813 0.22053 0.22172 Eigenvalues --- 0.22839 0.22925 0.23192 0.23907 0.23962 Eigenvalues --- 0.24482 0.24621 0.24769 0.24987 0.25007 Eigenvalues --- 0.25375 0.25596 0.25798 0.26227 0.27178 Eigenvalues --- 0.29522 0.29904 0.30922 0.31774 0.32252 Eigenvalues --- 0.33475 0.34319 0.34732 0.34955 0.35040 Eigenvalues --- 0.35103 0.35193 0.35329 0.35842 0.35947 Eigenvalues --- 0.35957 0.35990 0.36024 0.36096 0.36166 Eigenvalues --- 0.36405 0.36486 0.36609 0.36930 0.38159 Eigenvalues --- 0.39438 0.40883 0.41569 0.42500 0.42929 Eigenvalues --- 0.43264 0.43981 0.46116 0.46270 0.46754 Eigenvalues --- 0.47158 0.47440 0.47612 0.48156 0.48336 Eigenvalues --- 0.48831 0.49359 0.50321 0.52154 0.52885 Eigenvalues --- 0.53348 0.53762 0.54826 0.55859 0.60233 Eigenvalues --- 0.63672 0.67175 1.28766 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-3.81724792D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11263252D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004023 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 -0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 -0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 -0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 -0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 -0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 -0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 -0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 -0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 -0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 -0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 -0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 -0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 -0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 -0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 -0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85595 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000252 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.927631D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901834 8.101482 6.704204 2 9 0 -1.704631 11.027356 3.033238 3 9 0 2.317932 9.179448 -0.077767 4 8 0 1.178730 8.316913 4.486453 5 7 0 1.080388 11.284865 4.982752 6 7 0 2.362975 11.070293 5.339876 7 7 0 2.165363 13.019816 4.214709 8 7 0 -0.479052 7.325822 6.511559 9 7 0 3.573584 4.012751 12.031489 10 6 0 2.969490 12.137821 4.858370 11 6 0 0.983820 12.443675 4.310758 12 6 0 0.046617 10.313050 5.239230 13 6 0 0.063799 9.133623 4.237089 14 6 0 -1.256562 8.316969 4.394167 15 6 0 -1.258378 7.086937 3.485869 16 6 0 -1.425890 7.893478 5.822666 17 6 0 -2.170076 7.374668 8.070931 18 6 0 -0.876428 7.028215 7.795199 19 6 0 2.818872 4.523972 11.315284 20 6 0 0.069652 6.386335 8.713028 21 6 0 -0.205979 6.278607 10.080090 22 6 0 0.689051 5.667161 10.935963 23 6 0 1.889058 5.153206 10.434083 24 6 0 2.177846 5.258745 9.070985 25 6 0 1.273018 5.869913 8.223211 26 6 0 0.190198 9.631058 2.809689 27 6 0 1.219920 9.176786 1.992226 28 6 0 1.314265 9.633883 0.690923 29 6 0 0.417207 10.536733 0.151823 30 6 0 -0.612060 11.000280 0.959346 31 6 0 -0.703515 10.541395 2.257948 32 1 0 4.029040 12.287959 4.982891 33 1 0 0.047248 12.817217 3.931551 34 1 0 1.001548 7.861365 5.326695 35 1 0 -2.084778 8.971387 4.123431 36 1 0 -2.727146 7.231306 8.980377 37 1 0 -1.121308 6.686819 10.484321 38 1 0 0.469774 5.590358 11.990852 39 1 0 3.104849 4.860907 8.684473 40 1 0 1.489998 5.946555 7.168344 41 1 0 1.939330 8.473087 2.379000 42 1 0 0.526711 10.869000 -0.869544 43 1 0 -1.338844 11.711813 0.596612 44 1 0 -0.907944 10.830794 5.206118 45 1 0 0.197112 9.919352 6.241630 46 1 0 -0.405998 6.452278 3.720479 47 1 0 -2.172314 6.512826 3.626473 48 1 0 -1.194015 7.384731 2.440861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844587 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649283 4.215697 4.782662 0.000000 5 N 5.381024 3.409288 5.618998 3.010767 0.000000 6 N 6.196245 4.676307 5.738308 3.116387 1.348558 7 N 7.487596 4.510280 5.761689 4.812961 2.185662 8 N 2.551202 5.225142 7.394475 2.798492 4.521407 9 N 9.328919 12.571108 13.225184 9.010477 10.429974 10 C 7.360135 5.139226 5.791541 4.236093 2.076466 11 C 6.299328 3.296329 5.629759 4.135097 1.343035 12 C 3.966175 2.905771 5.891891 2.415143 1.441834 13 C 3.993363 2.857066 4.868387 1.404375 2.493453 14 C 2.844227 3.065794 5.789565 2.437040 3.823111 15 C 3.753389 3.991355 5.465171 2.907491 5.033197 16 C 1.731700 4.204735 7.105282 2.957839 4.299813 17 C 1.712212 6.239961 9.476324 4.995079 5.949118 18 C 2.538590 6.273382 8.764436 4.102709 5.464253 19 C 8.172339 11.460732 12.317711 7.981817 9.425124 20 C 3.975781 7.546335 9.493910 4.777146 6.239563 21 C 4.689042 8.628714 10.861264 6.112355 7.259492 22 C 6.060377 9.844515 11.674402 6.989789 8.194661 23 C 6.749591 10.109043 11.264703 6.774061 8.244283 24 C 6.283785 9.208957 9.954456 5.600764 7.364250 25 C 4.971587 7.899458 8.997283 4.467669 6.313429 26 C 5.202645 2.364317 3.615052 2.348556 2.872232 27 C 6.351997 3.614043 2.343183 2.638608 3.661517 28 C 7.502219 4.067178 1.343407 4.019805 4.604371 29 C 7.738228 3.611850 2.346847 4.929152 4.933293 30 C 6.830043 2.344242 3.602206 4.779945 4.374147 31 C 5.527656 1.356269 4.054578 3.668433 3.340601 32 H 8.278075 6.185891 6.180695 4.913239 3.114602 33 H 6.214728 2.660761 5.870605 4.673426 2.126148 34 H 4.146273 4.754666 5.716504 0.972072 3.441636 35 H 2.843361 2.357974 6.089106 3.348225 4.013588 36 H 2.443090 7.129095 10.549789 6.052253 6.849063 37 H 4.411443 8.642868 11.384168 6.627352 7.500450 38 H 6.754416 10.701768 12.725911 8.015779 9.050620 39 H 7.106549 9.648453 9.800300 5.768646 7.685598 40 H 4.913992 7.288298 7.977668 3.592774 5.782918 41 H 6.502488 4.497863 2.584180 2.245944 3.927264 42 H 8.762176 4.498407 2.586498 5.968667 5.893120 43 H 7.264992 2.557231 4.498852 5.744075 5.027245 44 H 3.697162 2.322662 6.407235 3.345403 2.051715 45 H 3.622443 3.890768 6.706721 2.571386 2.056593 46 H 4.225125 4.805214 5.411462 2.564166 5.211197 47 H 3.539555 4.577296 6.402701 3.901768 5.932278 48 H 4.648275 3.725634 4.679559 3.268536 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844690 6.685060 0.000000 9 N 9.800620 12.008845 7.607228 0.000000 10 C 1.318834 1.356036 6.146610 10.855198 0.000000 11 C 2.201665 1.318032 5.759856 11.721648 2.082381 12 C 2.439070 3.586825 3.289176 9.913024 3.466702 13 C 3.202037 4.418096 2.955680 9.964667 4.225427 14 C 4.645020 5.818811 2.463786 10.009260 5.716110 15 C 5.693739 6.888560 3.133562 10.287181 6.728302 16 C 4.967972 6.462350 1.301273 8.865905 6.185764 17 C 6.454832 8.095318 2.300780 7.744555 7.708652 18 C 5.732430 7.613915 1.376304 6.844105 7.037339 19 C 8.875115 11.091646 6.465481 1.159261 9.984244 20 C 6.211035 8.284320 2.455642 5.378069 7.506467 21 C 7.213142 9.244992 3.729027 4.819456 8.466425 22 C 7.956887 10.070566 4.867338 3.501111 9.165532 23 C 7.822242 10.031975 5.070937 2.586498 9.002264 24 C 6.908657 9.155206 4.228779 3.502166 8.105215 25 C 6.045295 8.245332 2.849417 4.821268 7.313471 26 C 3.632383 4.166418 4.412012 11.316107 4.266781 27 C 4.012320 4.538962 5.170778 11.532294 4.476997 28 C 4.977533 4.960442 6.513289 12.857297 5.135863 29 C 5.566561 5.072356 7.180493 13.915873 5.588310 30 C 5.295733 4.731807 6.659310 13.745455 5.415153 31 C 4.379655 4.266374 5.336994 12.507553 4.775116 32 H 2.094259 2.144530 6.876229 10.879763 1.077355 33 H 3.224549 2.146541 6.090062 12.472476 3.140075 34 H 3.485811 5.403758 1.970504 8.147481 4.730771 35 H 5.066326 5.870419 3.315025 10.915242 6.009332 36 H 7.341690 8.952938 3.340348 7.705036 8.574176 37 H 7.603972 9.498268 4.074759 5.620175 8.837385 38 H 8.823229 10.887620 5.825355 3.481972 9.999507 39 H 7.091768 9.350359 4.862274 3.484479 8.222583 40 H 5.509817 7.694875 2.492168 5.633037 6.771754 41 H 3.961281 4.908530 4.923701 10.758063 4.542993 42 H 6.478370 5.758543 8.249021 14.924082 6.355003 43 H 6.050915 5.203938 7.413687 14.634340 6.075014 44 H 3.282402 3.901272 3.764698 10.637457 4.106548 45 H 2.613196 4.194676 2.693781 8.933698 3.810655 46 H 5.622787 7.070271 2.925499 9.532117 6.709256 47 H 6.653955 7.842346 3.442647 10.483797 7.719864 48 H 5.885562 6.796039 4.133427 11.228552 6.765426 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436322 1.547783 0.000000 14 C 4.696379 2.529180 1.560433 0.000000 15 C 5.865367 3.896806 2.549785 1.529047 0.000000 16 C 5.366271 2.891886 2.504234 1.499542 2.477739 17 C 7.055550 4.643958 4.773098 3.903977 4.683671 18 C 6.702915 4.263231 4.239920 3.656831 4.326622 19 C 10.730913 8.838397 8.884828 8.882446 9.191980 20 C 7.543677 5.242795 5.251825 4.913121 5.438538 21 C 8.526950 6.306700 6.508807 6.130935 6.726418 22 C 9.481633 7.379009 7.568502 7.321338 7.830207 23 C 9.563760 7.550171 7.588019 7.508988 7.869139 24 C 8.701073 6.691075 6.546024 6.559003 6.807602 25 C 7.655408 5.490872 5.291804 5.200811 5.507407 26 C 3.285401 2.527529 1.516868 2.516052 3.004687 27 C 4.012966 3.634663 2.525448 3.555498 3.569369 28 C 4.594272 4.770252 3.793312 4.696534 4.573527 29 C 4.610230 5.105789 4.333937 5.072114 5.081785 30 C 3.982736 4.384467 3.832074 4.406080 4.702691 31 C 3.267997 3.082675 2.547075 3.133268 3.707956 32 H 3.122398 4.452602 5.121444 6.637239 7.566273 33 H 1.077265 2.825045 3.696281 4.708096 5.894014 34 H 4.693613 2.632547 1.919702 2.485205 3.015899 35 H 4.637691 2.754617 2.157690 1.089726 2.154199 36 H 7.921200 5.584540 5.822969 4.937065 5.689266 37 H 8.699761 6.482637 6.813167 6.306002 7.011221 38 H 10.306116 8.250290 8.534658 8.253743 8.806872 39 H 9.007026 7.137811 6.876286 7.026592 7.142720 40 H 7.115798 4.987094 4.558915 4.567112 4.734412 41 H 4.517772 3.892139 2.721474 3.781401 3.656761 42 H 5.433607 6.152779 5.413272 6.115519 6.038225 43 H 4.441314 5.042811 4.676275 5.094425 5.453784 44 H 2.642314 1.086435 2.182589 2.664605 4.135037 45 H 3.274047 1.087406 2.157157 2.844981 4.211322 46 H 6.178743 4.173372 2.770777 2.157402 1.088295 47 H 6.753103 4.686827 3.498805 2.163998 1.088418 48 H 5.816562 4.236165 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598629 5.684846 0.000000 20 C 3.586408 2.530903 1.466113 4.218808 0.000000 21 C 4.713985 3.015916 2.496426 3.708662 1.398726 22 C 5.964501 4.393017 3.763986 2.446815 2.417086 23 C 6.305802 5.195763 4.257614 1.427237 2.791572 24 C 5.520898 4.937779 3.753298 2.446974 2.417452 25 C 4.140235 3.760635 2.478906 3.709735 1.398107 26 C 3.835226 6.192161 5.724317 10.263402 6.737372 27 C 4.829023 7.189601 6.533417 10.541572 7.367423 28 C 6.072252 8.468129 7.877778 11.884952 8.743558 29 C 6.522443 8.910946 8.509078 12.905199 9.520548 30 C 5.828072 8.133088 7.910505 12.686975 9.048360 31 C 4.498945 6.780099 6.559992 11.430308 7.715593 32 H 7.054995 8.491493 7.722539 10.091740 8.026198 33 H 5.476281 7.188347 7.020934 11.444620 8.013693 34 H 2.477797 4.222192 3.211612 7.092535 3.809383 35 H 2.117408 4.259054 4.326420 9.774867 5.691086 36 H 3.478919 1.076091 2.207045 6.598467 2.933859 37 H 4.824917 2.719835 2.721744 4.570932 2.155494 38 H 6.851600 5.051569 4.634997 2.666802 3.396734 39 H 6.157437 5.875395 4.619372 2.667672 3.397083 40 H 3.755498 4.031168 2.676361 4.581131 2.144024 41 H 4.849690 7.105760 6.273067 9.809500 6.926049 42 H 7.579713 9.970712 9.581138 13.927793 10.589092 43 H 6.472936 8.681430 8.600557 13.558820 9.809220 44 H 3.045690 4.663147 4.600429 9.538714 5.745201 45 H 2.629416 3.927510 3.453222 7.856572 4.313498 46 H 2.745256 4.784267 4.142023 8.473442 5.015590 47 H 2.699372 4.527249 4.395819 9.380048 5.560167 48 H 3.427709 5.714060 5.375584 10.150989 6.475626 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015898 9.055257 9.003814 7.891242 6.680190 27 C 8.708971 9.622356 9.375601 8.147239 7.054319 28 C 10.085905 11.003937 10.739461 9.492789 8.420484 29 C 10.820836 11.835722 11.699299 10.512301 9.362635 30 C 10.278477 11.387183 11.411157 10.322185 9.090541 31 C 8.922153 10.050142 10.129324 9.089890 7.830313 32 H 8.945901 9.509446 9.230370 8.339621 7.699783 33 H 8.978980 10.029806 10.218232 9.385293 8.257476 34 H 5.153446 6.031258 5.848693 4.709248 3.525533 35 H 6.801671 8.063661 8.378198 7.512121 6.140206 36 H 2.910891 4.235714 5.266982 5.287547 4.292785 37 H 1.080678 2.126284 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861934 3.384332 2.136881 1.079676 41 H 8.290048 9.091647 8.712549 7.427755 6.432363 42 H 11.895505 12.901763 12.739634 11.533227 10.403175 43 H 10.988152 12.147113 12.256040 11.217138 9.955634 44 H 6.706025 7.876841 8.209132 7.450304 6.202402 45 H 5.305779 6.352944 6.569284 5.800846 4.634889 46 H 6.365126 7.340215 7.212999 6.060420 4.840748 47 H 6.750593 7.895011 8.042814 7.080912 5.780454 48 H 7.781873 8.869202 8.853058 7.736136 6.466568 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385749 1.380329 32 H 5.149625 5.149236 5.730193 6.281031 6.275894 33 H 3.380920 4.288226 4.715996 4.429878 3.545413 34 H 3.182047 3.591198 4.972927 5.854772 5.615181 35 H 2.708617 3.937672 4.875912 4.948122 4.036923 36 H 7.235130 8.258237 9.529976 9.937614 9.111295 37 H 8.323976 9.154068 10.513223 11.133256 10.468545 38 H 10.034898 10.648836 12.031278 12.830900 12.334170 39 H 8.109416 8.183272 9.480735 10.594552 10.544425 40 H 5.853454 6.107334 7.455485 8.452939 8.277104 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396152 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896231 4.194359 5.172794 5.233393 4.260440 45 H 3.444035 4.433393 5.669204 6.124977 5.452127 46 H 3.360005 3.612951 4.718064 5.485959 5.324532 47 H 3.996495 4.612451 5.524011 5.913599 5.448414 48 H 2.664219 3.039707 3.796372 4.215549 3.950412 31 32 33 34 35 31 C 0.000000 32 H 5.733487 0.000000 33 H 2.923005 4.152120 0.000000 34 H 4.416674 5.373885 5.236181 0.000000 35 H 2.802293 7.008359 4.401451 3.493623 0.000000 36 H 7.761626 9.337863 8.024358 5.258282 5.199081 37 H 9.094258 9.389600 9.049094 5.699753 6.827038 38 H 10.982659 10.326555 10.833206 7.060541 8.936073 39 H 9.384658 8.349667 9.759204 4.970040 8.039364 40 H 7.073616 7.171914 7.730741 2.701250 5.585707 41 H 3.358151 5.069555 4.986167 3.153181 4.414158 42 H 3.376682 6.966401 5.203455 6.903964 5.945638 43 H 2.129215 6.955973 3.776902 6.532769 4.528224 44 H 2.969386 5.152374 2.546132 3.532451 2.452458 45 H 4.131318 4.677435 3.708982 2.391554 3.254600 46 H 4.352975 7.437636 6.384547 2.558641 3.053945 47 H 4.501067 8.581890 6.690656 3.844830 2.509811 48 H 3.199777 7.601570 5.768431 3.657283 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266502 0.000000 38 H 4.687853 2.450184 0.000000 39 H 6.302263 4.943056 4.290438 0.000000 40 H 4.766377 4.285162 4.942096 2.466784 0.000000 41 H 8.179010 8.846157 10.141865 7.359706 5.433515 42 H 10.992786 12.211341 13.901693 11.576840 9.474493 43 H 9.606761 11.093452 13.060322 11.493251 9.188482 44 H 5.523662 6.713977 8.682908 7.990057 5.784138 45 H 4.824688 5.494354 7.201950 6.325368 4.279424 46 H 5.801822 6.805604 8.361158 6.284883 3.967156 47 H 5.430316 6.940098 8.820114 7.494041 5.126211 48 H 6.718578 8.074008 9.858514 7.989531 5.623288 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653853 6.242865 4.712687 0.000000 45 H 4.477378 7.181870 6.118685 1.767529 0.000000 46 H 3.373989 6.437833 6.188009 4.650858 4.329035 47 H 4.722757 6.817270 6.074883 4.768518 4.904859 48 H 3.317559 5.104881 4.705940 4.427622 4.775497 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390044 0.0703933 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4045420976 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3646969485 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000022 0.000014 -0.000019 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 753. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1304 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2038 1010. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000031 0.000004403 0.000001580 2 9 0.000002424 0.000003544 0.000001602 3 9 -0.000001719 -0.000001449 -0.000000834 4 8 -0.000000643 -0.000000969 -0.000000485 5 7 0.000003736 -0.000000966 0.000000319 6 7 0.000003557 -0.000002851 -0.000000390 7 7 0.000005994 -0.000002370 0.000000167 8 7 -0.000001226 0.000000997 -0.000000064 9 7 -0.000003337 -0.000006266 -0.000002762 10 6 0.000004829 -0.000003509 -0.000000284 11 6 0.000004994 -0.000000754 0.000000762 12 6 0.000002463 0.000000447 0.000000582 13 6 0.000000078 0.000000711 0.000000254 14 6 -0.000000796 0.000002580 0.000000700 15 6 -0.000003028 0.000002844 0.000000440 16 6 -0.000000607 0.000002236 0.000000778 17 6 -0.000000581 0.000002858 0.000000904 18 6 -0.000000957 0.000001251 0.000000182 19 6 -0.000002788 -0.000005055 -0.000002264 20 6 -0.000001442 -0.000000480 -0.000000383 21 6 -0.000001012 -0.000000406 -0.000000243 22 6 -0.000001436 -0.000001922 -0.000000934 23 6 -0.000002359 -0.000003531 -0.000001561 24 6 -0.000002883 -0.000003554 -0.000001676 25 6 -0.000002425 -0.000002035 -0.000001192 26 6 0.000000359 0.000000842 0.000000418 27 6 -0.000000702 -0.000000426 -0.000000258 28 6 -0.000000805 -0.000000164 -0.000000145 29 6 0.000000347 0.000001222 0.000000429 30 6 0.000001331 0.000002520 0.000001098 31 6 0.000001215 0.000002375 0.000001028 32 1 0.000005148 -0.000005166 -0.000000854 33 1 0.000005353 0.000000859 0.000001241 34 1 -0.000001032 -0.000000966 -0.000000472 35 1 -0.000000022 0.000003791 0.000001298 36 1 -0.000000144 0.000003486 0.000001162 37 1 -0.000000169 0.000000761 0.000000245 38 1 -0.000001037 -0.000001861 -0.000000793 39 1 -0.000003655 -0.000004771 -0.000002299 40 1 -0.000002837 -0.000002069 -0.000001226 41 1 -0.000001583 -0.000001508 -0.000000803 42 1 0.000000265 0.000001338 0.000000501 43 1 0.000002192 0.000003630 0.000001632 44 1 0.000003159 0.000001864 0.000001206 45 1 0.000002405 -0.000000014 0.000000419 46 1 -0.000003798 0.000001495 -0.000000160 47 1 -0.000003762 0.000004062 0.000000711 48 1 -0.000003098 0.000002944 0.000000425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006266 RMS 0.000002235 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 0.000000044 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 18 102 DE= 5.41D-11 DEPred=-1.93D-11 R=-2.81D+00 Trust test=-2.81D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 -1 Eigenvalues --- 0.00208 0.00235 0.00291 0.00344 0.00616 Eigenvalues --- 0.00881 0.01142 0.01387 0.01691 0.01791 Eigenvalues --- 0.01841 0.01892 0.01928 0.02109 0.02123 Eigenvalues --- 0.02183 0.02193 0.02227 0.02237 0.02243 Eigenvalues --- 0.02249 0.02257 0.02269 0.02281 0.02290 Eigenvalues --- 0.02299 0.02312 0.02322 0.02327 0.02545 Eigenvalues --- 0.02666 0.02746 0.02978 0.03878 0.04626 Eigenvalues --- 0.04982 0.05158 0.05391 0.05462 0.05625 Eigenvalues --- 0.05707 0.05889 0.06143 0.06510 0.06912 Eigenvalues --- 0.07530 0.08162 0.08362 0.09634 0.12834 Eigenvalues --- 0.15410 0.15563 0.15887 0.15907 0.15987 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16011 Eigenvalues --- 0.16051 0.16090 0.16222 0.16970 0.17402 Eigenvalues --- 0.19070 0.19366 0.20785 0.22055 0.22157 Eigenvalues --- 0.22851 0.22908 0.23195 0.23916 0.23977 Eigenvalues --- 0.24424 0.24625 0.24761 0.24986 0.25009 Eigenvalues --- 0.25351 0.25592 0.25800 0.26279 0.27160 Eigenvalues --- 0.29540 0.29946 0.30946 0.31782 0.32286 Eigenvalues --- 0.33520 0.34348 0.34751 0.34958 0.35034 Eigenvalues --- 0.35106 0.35199 0.35331 0.35845 0.35945 Eigenvalues --- 0.35955 0.35989 0.36023 0.36100 0.36163 Eigenvalues --- 0.36407 0.36486 0.36621 0.36901 0.38157 Eigenvalues --- 0.39611 0.41039 0.41583 0.42509 0.42941 Eigenvalues --- 0.43316 0.44037 0.46117 0.46251 0.46813 Eigenvalues --- 0.47172 0.47441 0.47611 0.48163 0.48348 Eigenvalues --- 0.48829 0.49350 0.50431 0.52140 0.52924 Eigenvalues --- 0.53376 0.53777 0.54849 0.55901 0.60241 Eigenvalues --- 0.63764 0.67197 1.28823 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-4.04827022D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07616924D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004413 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 -0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65388 R6 1.83695 0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 -0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 -0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 -0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 -0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 -0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 -0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 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0.00000 0.00000 0.00000 -0.00195 D104 3.13706 0.00000 0.00000 0.00000 0.00000 3.13706 D105 0.02911 0.00000 0.00000 0.00000 0.00000 0.02911 D106 -3.13400 0.00000 0.00000 0.00000 0.00000 -3.13400 D107 -3.11849 0.00000 0.00000 -0.00000 -0.00000 -3.11849 D108 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D109 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D110 -0.00111 0.00000 0.00000 -0.00000 -0.00000 -0.00111 D111 0.00276 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D112 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D113 -3.13831 -0.00000 0.00000 -0.00000 -0.00000 -3.13831 D114 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00169 D115 0.00455 -0.00000 0.00000 -0.00000 -0.00000 0.00455 D116 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D117 -0.00481 -0.00000 0.00000 -0.00000 -0.00000 -0.00481 D118 3.13355 0.00000 0.00000 0.00000 0.00000 3.13356 D119 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12212 -0.00000 0.00000 0.00000 0.00000 3.12212 D122 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D123 -0.01631 -0.00000 0.00000 0.00000 0.00000 -0.01631 D124 -3.13658 0.00000 0.00000 0.00000 0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000276 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.024205D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901847 8.101462 6.704200 2 9 0 -1.704619 11.027373 3.033249 3 9 0 2.317908 9.179427 -0.077779 4 8 0 1.178723 8.316901 4.486446 5 7 0 1.080410 11.284854 4.982746 6 7 0 2.362998 11.070270 5.339858 7 7 0 2.165394 13.019797 4.214697 8 7 0 -0.479054 7.325834 6.511565 9 7 0 3.573596 4.012788 12.031502 10 6 0 2.969518 12.137794 4.858349 11 6 0 0.983846 12.443667 4.310757 12 6 0 0.046633 10.313048 5.239232 13 6 0 0.063798 9.133621 4.237089 14 6 0 -1.256569 8.316979 4.394172 15 6 0 -1.258402 7.086951 3.485869 16 6 0 -1.425895 7.893483 5.822670 17 6 0 -2.170090 7.374643 8.070925 18 6 0 -0.876435 7.028209 7.795200 19 6 0 2.818882 4.524001 11.315294 20 6 0 0.069647 6.386336 8.713031 21 6 0 -0.206018 6.278539 10.080081 22 6 0 0.689017 5.667103 10.935956 23 6 0 1.889063 5.153225 10.434091 24 6 0 2.177885 5.258831 9.071006 25 6 0 1.273052 5.869989 8.223229 26 6 0 0.190194 9.631057 2.809689 27 6 0 1.219907 9.176775 1.992220 28 6 0 1.314250 9.633872 0.690916 29 6 0 0.417199 10.536732 0.151822 30 6 0 -0.612059 11.000289 0.959351 31 6 0 -0.703512 10.541403 2.257953 32 1 0 4.029071 12.287922 4.982860 33 1 0 0.047273 12.817219 3.931560 34 1 0 1.001543 7.861358 5.326691 35 1 0 -2.084781 8.971405 4.123444 36 1 0 -2.727165 7.231270 8.980366 37 1 0 -1.121378 6.686688 10.484303 38 1 0 0.469712 5.590247 11.990835 39 1 0 3.104919 4.861053 8.684504 40 1 0 1.490061 5.946682 7.168372 41 1 0 1.939312 8.473067 2.378989 42 1 0 0.526701 10.868999 -0.869545 43 1 0 -1.338838 11.711829 0.596621 44 1 0 -0.907924 10.830800 5.206127 45 1 0 0.197131 9.919347 6.241629 46 1 0 -0.406025 6.452285 3.720469 47 1 0 -2.172341 6.512845 3.626480 48 1 0 -1.194047 7.384748 2.440862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844605 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649291 4.215698 4.782660 0.000000 5 N 5.381055 3.409284 5.618998 3.010768 0.000000 6 N 6.196277 4.676302 5.738302 3.116386 1.348558 7 N 7.487628 4.510274 5.761688 4.812962 2.185662 8 N 2.551202 5.225140 7.394475 2.798490 4.521399 9 N 9.328920 12.571098 13.225187 9.010476 10.429951 10 C 7.360168 5.139220 5.791536 4.236093 2.076466 11 C 6.299359 3.296325 5.629762 4.135099 1.343035 12 C 3.966205 2.905771 5.891892 2.415144 1.441834 13 C 3.993375 2.857066 4.868387 1.404375 2.493453 14 C 2.844225 3.065795 5.789564 2.437040 3.823110 15 C 3.753372 3.991354 5.465166 2.907492 5.033197 16 C 1.731700 4.204739 7.105281 2.957840 4.299818 17 C 1.712212 6.239975 9.476326 4.995087 5.949147 18 C 2.538591 6.273387 8.764438 4.102714 5.464262 19 C 8.172340 11.460724 12.317714 7.981815 9.425104 20 C 3.975781 7.546335 9.493912 4.777149 6.239563 21 C 4.689042 8.628735 10.861283 6.112379 7.259539 22 C 6.060376 9.844530 11.674419 6.989808 8.194695 23 C 6.749593 10.109037 11.264706 6.774061 8.244268 24 C 6.283788 9.208931 9.954443 5.600741 7.364188 25 C 4.971590 7.899433 8.997269 4.467642 6.313367 26 C 5.202653 2.364317 3.615052 2.348555 2.872230 27 C 6.352001 3.614043 2.343183 2.638606 3.661516 28 C 7.502222 4.067178 1.343407 4.019804 4.604370 29 C 7.738234 3.611850 2.346847 4.929151 4.933291 30 C 6.830053 2.344243 3.602206 4.779945 4.374144 31 C 5.527667 1.356269 4.054578 3.668433 3.340598 32 H 8.278108 6.185884 6.180686 4.913239 3.114602 33 H 6.214758 2.660759 5.870614 4.673430 2.126149 34 H 4.146280 4.754665 5.716504 0.972072 3.441634 35 H 2.843361 2.357977 6.089107 3.348225 4.013587 36 H 2.443088 7.129110 10.549790 6.052263 6.849098 37 H 4.411442 8.642912 11.384200 6.627394 7.500541 38 H 6.754414 10.701795 12.725937 8.015809 9.050680 39 H 7.106552 9.648411 9.800272 5.768605 7.685497 40 H 4.913999 7.288254 7.977635 3.592714 5.782806 41 H 6.502489 4.497863 2.584180 2.245942 3.927264 42 H 8.762181 4.498407 2.586498 5.968666 5.893118 43 H 7.265003 2.557231 4.498852 5.744074 5.027241 44 H 3.697193 2.322663 6.407237 3.345404 2.051715 45 H 3.622478 3.890769 6.706720 2.571386 2.056593 46 H 4.225112 4.805211 5.411451 2.564164 5.211195 47 H 3.539526 4.577298 6.402698 3.901768 5.932277 48 H 4.648259 3.725631 4.679558 3.268541 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844684 6.685053 0.000000 9 N 9.800597 12.008817 7.607230 0.000000 10 C 1.318834 1.356036 6.146603 10.855172 0.000000 11 C 2.201665 1.318032 5.759848 11.721622 2.082381 12 C 2.439070 3.586825 3.289168 9.913005 3.466703 13 C 3.202036 4.418096 2.955677 9.964662 4.225426 14 C 4.645019 5.818809 2.463788 10.009263 5.716109 15 C 5.693737 6.888558 3.133573 10.287202 6.728300 16 C 4.967977 6.462355 1.301272 8.865906 6.185770 17 C 6.454865 8.095349 2.300780 7.744557 7.708685 18 C 5.732442 7.613925 1.376304 6.844107 7.037351 19 C 8.875095 11.091622 6.465482 1.159261 9.984221 20 C 6.211038 8.284321 2.455643 5.378069 7.506470 21 C 7.213199 9.245046 3.729032 4.819455 8.466485 22 C 7.956931 10.070607 4.867342 3.501110 9.165579 23 C 7.822228 10.031958 5.070938 2.586497 9.002249 24 C 6.908585 9.155134 4.228778 3.502167 8.105139 25 C 6.045225 8.245263 2.849413 4.821269 7.313398 26 C 3.632378 4.166416 4.412010 11.316103 4.266776 27 C 4.012314 4.538961 5.170777 11.532294 4.476993 28 C 4.977526 4.960440 6.513289 12.857298 5.135857 29 C 5.566553 5.072351 7.180492 13.915871 5.588303 30 C 5.295725 4.731801 6.659309 13.745450 5.415145 31 C 4.379649 4.266369 5.336992 12.507547 4.775110 32 H 2.094259 2.144530 6.876223 10.879735 1.077355 33 H 3.224549 2.146541 6.090054 12.472450 3.140075 34 H 3.485807 5.403756 1.970503 8.147480 4.730769 35 H 5.066324 5.870417 3.315024 10.915241 6.009330 36 H 7.341730 8.952977 3.340348 7.705040 8.574217 37 H 7.604077 9.498373 4.074768 5.620173 8.837496 38 H 8.823304 10.887694 5.825360 3.481971 9.999588 39 H 7.091648 9.350240 4.862270 3.484481 8.222454 40 H 5.509686 7.694753 2.492161 5.633037 6.771622 41 H 3.961277 4.908532 4.923700 10.758066 4.542991 42 H 6.478362 5.758538 8.249021 14.924081 6.354995 43 H 6.050907 5.203930 7.413686 14.634334 6.075006 44 H 3.282402 3.901272 3.764689 10.637436 4.106548 45 H 2.613197 4.194676 2.693771 8.933676 3.810656 46 H 5.622784 7.070267 2.925515 9.532145 6.709253 47 H 6.653953 7.842345 3.442657 10.483819 7.719862 48 H 5.885560 6.796037 4.133438 11.228575 6.765424 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436323 1.547783 0.000000 14 C 4.696379 2.529180 1.560432 0.000000 15 C 5.865366 3.896806 2.549785 1.529047 0.000000 16 C 5.366275 2.891891 2.504236 1.499542 2.477738 17 C 7.055578 4.643982 4.773108 3.903976 4.683661 18 C 6.702923 4.263238 4.239924 3.656832 4.326625 19 C 10.730890 8.838380 8.884823 8.882449 9.191999 20 C 7.543675 5.242793 5.251826 4.913123 5.438547 21 C 8.526997 6.306736 6.508829 6.130942 6.726416 22 C 9.481667 7.379033 7.568519 7.321344 7.830211 23 C 9.563743 7.550158 7.588016 7.508992 7.869156 24 C 8.701009 6.691026 6.546000 6.559002 6.807631 25 C 7.655346 5.490822 5.291778 5.200810 5.507435 26 C 3.285401 2.527529 1.516868 2.516051 3.004684 27 C 4.012969 3.634663 2.525448 3.555497 3.569366 28 C 4.594274 4.770252 3.793312 4.696533 4.573522 29 C 4.610230 5.105790 4.333937 5.072113 5.081781 30 C 3.982734 4.384467 3.832074 4.406080 4.702687 31 C 3.267994 3.082675 2.547075 3.133268 3.707954 32 H 3.122399 4.452602 5.121443 6.637238 7.566270 33 H 1.077265 2.825045 3.696284 4.708097 5.894014 34 H 4.693612 2.632544 1.919701 2.485206 3.015904 35 H 4.637689 2.754617 2.157689 1.089726 2.154199 36 H 7.921234 5.584568 5.822980 4.937063 5.689252 37 H 8.699853 6.482708 6.813208 6.306014 7.011209 38 H 10.306178 8.250333 8.534685 8.253751 8.806869 39 H 9.006922 7.137735 6.876246 7.026588 7.142758 40 H 7.115689 4.987005 4.558862 4.567106 4.734457 41 H 4.517776 3.892140 2.721474 3.781399 3.656758 42 H 5.433607 6.152779 5.413272 6.115519 6.038221 43 H 4.441311 5.042812 4.676275 5.094426 5.453781 44 H 2.642314 1.086435 2.182589 2.664605 4.135037 45 H 3.274046 1.087406 2.157157 2.844983 4.211325 46 H 6.178741 4.173372 2.770775 2.157402 1.088295 47 H 6.753103 4.686828 3.498804 2.163998 1.088418 48 H 5.816561 4.236165 2.804846 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598631 5.684847 0.000000 20 C 3.586409 2.530904 1.466113 4.218809 0.000000 21 C 4.713989 3.015913 2.496426 3.708662 1.398727 22 C 5.964504 4.393016 3.763987 2.446815 2.417087 23 C 6.305804 5.195765 4.257616 1.427237 2.791573 24 C 5.520897 4.937784 3.753299 2.446974 2.417453 25 C 4.140233 3.760640 2.478907 3.709735 1.398107 26 C 3.835227 6.192169 5.724320 10.263398 6.737373 27 C 4.829023 7.189605 6.533420 10.541572 7.367425 28 C 6.072252 8.468133 7.877781 11.884953 8.743560 29 C 6.522444 8.910952 8.509080 12.905198 9.520550 30 C 5.828074 8.133096 7.910509 12.686970 9.048361 31 C 4.498947 6.780108 6.559996 11.430303 7.715594 32 H 7.055000 8.491528 7.722553 10.091716 8.026202 33 H 5.476285 7.188371 7.020940 11.444598 8.013690 34 H 2.477798 4.222200 3.211616 7.092534 3.809386 35 H 2.117408 4.259053 4.326419 9.774867 5.691086 36 H 3.478919 1.076091 2.207046 6.598472 2.933861 37 H 4.824925 2.719829 2.721747 4.570931 2.155494 38 H 6.851604 5.051566 4.634997 2.666802 3.396735 39 H 6.157434 5.875400 4.619373 2.667673 3.397083 40 H 3.755495 4.031176 2.676363 4.581130 2.144025 41 H 4.849688 7.105763 6.273069 9.809502 6.926051 42 H 7.579714 9.970717 9.581141 13.927792 10.589094 43 H 6.472939 8.681439 8.600561 13.558815 9.809221 44 H 3.045694 4.663170 4.600433 9.538696 5.745196 45 H 2.629423 3.927541 3.453231 7.856552 4.313496 46 H 2.745257 4.784260 4.142030 8.473469 5.015605 47 H 2.699369 4.527228 4.395816 9.380068 5.560172 48 H 3.427709 5.714050 5.375587 10.151011 6.475635 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397344 0.000000 25 C 2.408830 2.782291 2.404397 1.382375 0.000000 26 C 8.015919 9.055273 9.003813 7.891220 6.680168 27 C 8.708991 9.622373 9.375602 8.147221 7.054299 28 C 10.085925 11.003954 10.739462 9.492773 8.420466 29 C 10.820856 11.835739 11.699298 10.512282 9.362617 30 C 10.278497 11.387200 11.411155 10.322164 9.090520 31 C 8.922174 10.050158 10.129321 9.089868 7.830290 32 H 8.945966 9.509498 9.230355 8.339540 7.699707 33 H 8.979020 10.029834 10.218215 9.385235 8.257419 34 H 5.153468 6.031275 5.848693 4.709227 3.525508 35 H 6.801677 8.063665 8.378198 7.512116 6.140201 36 H 2.910885 4.235711 5.266987 5.287556 4.292794 37 H 1.080678 2.126282 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398984 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384331 2.136880 1.079676 41 H 8.290067 9.091664 8.712551 7.427740 6.432345 42 H 11.895524 12.901779 12.739634 11.533210 10.403157 43 H 10.988172 12.147129 12.256037 11.217117 9.955613 44 H 6.706055 7.876860 8.209117 7.450257 6.202355 45 H 5.305819 6.352971 6.569268 5.800790 4.634830 46 H 6.365128 7.340223 7.213023 6.060459 4.840787 47 H 6.750577 7.895004 8.042831 7.080952 5.780493 48 H 7.781874 8.869208 8.853077 7.736165 6.466595 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711196 2.385750 1.380329 32 H 5.149619 5.149229 5.730184 6.281020 6.275883 33 H 3.380925 4.288233 4.716004 4.429885 3.545417 34 H 3.182047 3.591198 4.972926 5.854772 5.615181 35 H 2.708617 3.937672 4.875912 4.948124 4.036925 36 H 7.235139 8.258242 9.529980 9.937620 9.111304 37 H 8.324015 9.154104 10.513258 11.133293 10.468585 38 H 10.034925 10.648863 12.031305 12.830927 12.334197 39 H 8.109378 8.183238 9.480703 10.594519 10.544388 40 H 5.853408 6.107293 7.455448 8.452902 8.277064 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400768 3.862819 3.371302 2.159251 1.079847 44 H 2.896233 4.194361 5.172796 5.233395 4.260443 45 H 3.444035 4.433392 5.669203 6.124977 5.452127 46 H 3.359999 3.612942 4.718054 5.485950 5.324525 47 H 3.996495 4.612448 5.524008 5.913597 5.448414 48 H 2.664219 3.039707 3.796370 4.215545 3.950408 31 32 33 34 35 31 C 0.000000 32 H 5.733480 0.000000 33 H 2.923008 4.152120 0.000000 34 H 4.416674 5.373882 5.236180 0.000000 35 H 2.802295 7.008357 4.401450 3.493624 0.000000 36 H 7.761636 9.337907 8.024387 5.258291 5.199079 37 H 9.094299 9.389718 9.049177 5.699790 6.827049 38 H 10.982686 10.326645 10.833259 7.060567 8.936079 39 H 9.384619 8.349527 9.759111 4.970003 8.039356 40 H 7.073573 7.171775 7.730645 2.701189 5.585698 41 H 3.358152 5.069551 4.986175 3.153180 4.414158 42 H 3.376682 6.966389 5.203462 6.903964 5.945640 43 H 2.129215 6.955962 3.776904 6.532769 4.528227 44 H 2.969388 5.152375 2.546131 3.532448 2.452457 45 H 4.131318 4.677436 3.708981 2.391550 3.254601 46 H 4.352969 7.437631 6.384546 2.558648 3.053945 47 H 4.501067 8.581887 6.690657 3.844833 2.509812 48 H 3.199774 7.601567 5.768431 3.657291 2.478299 36 37 38 39 40 36 H 0.000000 37 H 2.266483 0.000000 38 H 4.687846 2.450182 0.000000 39 H 6.302274 4.943056 4.290438 0.000000 40 H 4.766391 4.285163 4.942096 2.466782 0.000000 41 H 8.179013 8.846190 10.141891 7.359674 5.433474 42 H 10.992791 12.211377 13.901721 11.576807 9.474458 43 H 9.606771 11.093492 13.060350 11.493213 9.188443 44 H 5.523689 6.714042 8.682945 7.989987 5.784059 45 H 4.824723 5.494436 7.201998 6.325282 4.279320 46 H 5.801813 6.805595 8.361159 6.284933 3.967216 47 H 5.430291 6.940063 8.820094 7.494097 5.126278 48 H 6.718565 8.074001 9.858515 7.989569 5.623328 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653855 6.242867 4.712690 0.000000 45 H 4.477377 7.181869 6.118685 1.767529 0.000000 46 H 3.373979 6.437823 6.188003 4.650858 4.329038 47 H 4.722753 6.817268 6.074884 4.768519 4.904861 48 H 3.317561 5.104877 4.705935 4.427621 4.775500 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390042 0.0703935 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4043748570 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3645297091 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000024 -0.000015 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= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3070. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2007 1035. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3070. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1366 31. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000039 0.000004237 0.000001374 2 9 0.000002379 0.000003541 0.000001654 3 9 -0.000001735 -0.000001436 -0.000000827 4 8 -0.000000822 -0.000001001 -0.000000364 5 7 0.000003656 -0.000000833 0.000000273 6 7 0.000003696 -0.000002913 -0.000000162 7 7 0.000005667 -0.000002244 0.000000323 8 7 -0.000001242 0.000000826 0.000000208 9 7 -0.000003205 -0.000006334 -0.000002703 10 6 0.000004863 -0.000003744 -0.000000494 11 6 0.000005095 -0.000000580 0.000000613 12 6 0.000002410 0.000000347 0.000000565 13 6 0.000000369 0.000000868 0.000000267 14 6 -0.000000793 0.000002510 0.000000739 15 6 -0.000002998 0.000002781 0.000000444 16 6 -0.000000786 0.000002547 0.000000643 17 6 -0.000000169 0.000003001 0.000000942 18 6 -0.000001028 0.000000995 0.000000271 19 6 -0.000002889 -0.000005062 -0.000002214 20 6 -0.000001523 -0.000000410 -0.000000445 21 6 -0.000000897 -0.000000402 -0.000000389 22 6 -0.000001375 -0.000001882 -0.000000916 23 6 -0.000002483 -0.000003433 -0.000001634 24 6 -0.000002973 -0.000003549 -0.000001787 25 6 -0.000002454 -0.000002083 -0.000001062 26 6 0.000000263 0.000000887 0.000000296 27 6 -0.000000770 -0.000000378 -0.000000255 28 6 -0.000000816 -0.000000145 -0.000000156 29 6 0.000000309 0.000001228 0.000000460 30 6 0.000001367 0.000002470 0.000001118 31 6 0.000001401 0.000002250 0.000000993 32 1 0.000005163 -0.000005152 -0.000000831 33 1 0.000005474 0.000000778 0.000001257 34 1 -0.000001007 -0.000000882 -0.000000558 35 1 -0.000000028 0.000003806 0.000001295 36 1 -0.000000107 0.000003477 0.000001186 37 1 -0.000000191 0.000000859 0.000000249 38 1 -0.000000994 -0.000001846 -0.000000827 39 1 -0.000003679 -0.000004804 -0.000002272 40 1 -0.000002870 -0.000002107 -0.000001220 41 1 -0.000001575 -0.000001496 -0.000000797 42 1 0.000000272 0.000001333 0.000000515 43 1 0.000002178 0.000003640 0.000001629 44 1 0.000003198 0.000001842 0.000001180 45 1 0.000002392 -0.000000008 0.000000421 46 1 -0.000003831 0.000001504 -0.000000176 47 1 -0.000003784 0.000004046 0.000000706 48 1 -0.000003086 0.000002950 0.000000468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006334 RMS 0.000002236 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 0.000000048 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 18 103 DE= 2.27D-12 DEPred=-2.02D-11 R=-1.12D-01 Trust test=-1.12D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 1 Eigenvalues --- 0.00209 0.00263 0.00291 0.00348 0.00612 Eigenvalues --- 0.00897 0.01142 0.01386 0.01692 0.01792 Eigenvalues --- 0.01837 0.01886 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02193 0.02227 0.02235 0.02243 Eigenvalues --- 0.02249 0.02257 0.02269 0.02281 0.02290 Eigenvalues --- 0.02299 0.02312 0.02322 0.02327 0.02541 Eigenvalues --- 0.02658 0.02745 0.03003 0.03880 0.04618 Eigenvalues --- 0.04985 0.05144 0.05388 0.05451 0.05624 Eigenvalues --- 0.05706 0.05889 0.06114 0.06506 0.06873 Eigenvalues --- 0.07539 0.08082 0.08319 0.09628 0.12837 Eigenvalues --- 0.15389 0.15515 0.15892 0.15907 0.15987 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16011 Eigenvalues --- 0.16050 0.16087 0.16220 0.16962 0.17384 Eigenvalues --- 0.19068 0.19364 0.20801 0.22055 0.22159 Eigenvalues --- 0.22837 0.22921 0.23197 0.23920 0.23979 Eigenvalues --- 0.24466 0.24633 0.24789 0.24986 0.25009 Eigenvalues --- 0.25358 0.25592 0.25795 0.26243 0.27189 Eigenvalues --- 0.29517 0.29931 0.30930 0.31742 0.32242 Eigenvalues --- 0.33549 0.34514 0.34751 0.34963 0.35035 Eigenvalues --- 0.35115 0.35203 0.35336 0.35847 0.35945 Eigenvalues --- 0.35955 0.35990 0.36024 0.36097 0.36163 Eigenvalues --- 0.36405 0.36487 0.36660 0.36925 0.38159 Eigenvalues --- 0.39569 0.40967 0.41585 0.42505 0.42936 Eigenvalues --- 0.43273 0.43979 0.46116 0.46268 0.46829 Eigenvalues --- 0.47156 0.47440 0.47609 0.48156 0.48333 Eigenvalues --- 0.48830 0.49340 0.50391 0.52186 0.52952 Eigenvalues --- 0.53351 0.53784 0.54832 0.55852 0.60250 Eigenvalues --- 0.63685 0.67299 1.28775 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-5.51932892D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08976782D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004698 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 -0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 -0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 -0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 -0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 -0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 -0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 -0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 -0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 -0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 -0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 -0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 -0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 -0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 -0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 -0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 -0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 -0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85595 -0.00000 0.00000 0.00000 0.00000 1.85596 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12652 -0.00000 0.00000 0.00000 0.00000 2.12652 A5 2.23828 0.00000 0.00000 -0.00000 -0.00000 2.23828 A6 1.78433 -0.00000 0.00000 -0.00000 -0.00000 1.78433 A7 1.78512 0.00000 0.00000 -0.00000 -0.00000 1.78512 A8 1.95843 0.00000 0.00000 -0.00000 -0.00000 1.95843 A9 2.01205 0.00000 0.00000 0.00000 0.00000 2.01205 A10 2.12104 -0.00000 0.00000 0.00000 0.00000 2.12104 A11 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A12 1.92748 0.00000 0.00000 -0.00000 -0.00000 1.92748 A13 2.13866 0.00000 0.00000 -0.00000 -0.00000 2.13866 A14 2.21698 -0.00000 0.00000 0.00000 0.00000 2.21698 A15 1.97194 0.00000 0.00000 0.00000 0.00000 1.97194 A16 1.87898 -0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.88470 -0.00000 0.00000 -0.00000 -0.00000 1.88470 A18 1.93174 -0.00000 0.00000 -0.00000 -0.00000 1.93174 A19 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A20 1.89888 0.00000 0.00000 -0.00000 -0.00000 1.89888 A21 1.91452 0.00000 0.00000 0.00000 0.00000 1.91452 A22 1.92787 0.00000 0.00000 -0.00000 -0.00000 1.92787 A23 1.86674 0.00000 0.00000 0.00000 0.00000 1.86674 A24 1.90099 -0.00000 0.00000 -0.00000 -0.00000 1.90099 A25 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A26 1.91438 0.00000 0.00000 -0.00000 -0.00000 1.91438 A27 1.94144 0.00000 0.00000 0.00000 0.00000 1.94144 A28 1.91691 -0.00000 0.00000 -0.00000 -0.00000 1.91691 A29 1.87947 -0.00000 0.00000 -0.00000 -0.00000 1.87947 A30 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A31 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A32 1.89700 0.00000 0.00000 0.00000 0.00000 1.89700 A33 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A34 1.92685 0.00000 0.00000 -0.00000 -0.00000 1.92685 A35 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A36 1.89886 -0.00000 0.00000 -0.00000 -0.00000 1.89886 A37 1.89673 -0.00000 0.00000 -0.00000 -0.00000 1.89673 A38 1.89439 -0.00000 0.00000 0.00000 0.00000 1.89439 A39 1.98566 -0.00000 0.00000 0.00000 0.00000 1.98566 A40 2.14988 0.00000 0.00000 0.00000 0.00000 2.14989 A41 2.14761 0.00000 0.00000 -0.00000 -0.00000 2.14761 A42 1.92937 0.00000 0.00000 -0.00000 -0.00000 1.92937 A43 2.10588 0.00000 0.00000 0.00000 0.00000 2.10589 A44 2.24780 -0.00000 0.00000 -0.00000 -0.00000 2.24779 A45 1.98937 -0.00000 0.00000 0.00000 0.00000 1.98937 A46 2.08545 0.00000 0.00000 -0.00000 -0.00000 2.08545 A47 2.20833 -0.00000 0.00000 -0.00000 -0.00000 2.20833 A48 2.11579 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A49 2.09186 0.00000 0.00000 -0.00000 -0.00000 2.09186 A50 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 A51 2.10838 0.00000 0.00000 -0.00000 -0.00000 2.10838 A52 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09832 A53 2.07639 0.00000 0.00000 0.00000 0.00000 2.07639 A54 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A55 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A56 2.09266 -0.00000 0.00000 -0.00000 -0.00000 2.09266 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09549 -0.00000 0.00000 -0.00000 -0.00000 2.09549 A59 2.09396 -0.00000 0.00000 0.00000 0.00000 2.09396 A60 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A61 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A62 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A63 2.10810 -0.00000 0.00000 -0.00000 -0.00000 2.10810 A64 2.08179 -0.00000 0.00000 -0.00000 -0.00000 2.08179 A65 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A66 2.10319 0.00000 0.00000 0.00000 0.00000 2.10319 A67 2.13501 -0.00000 0.00000 -0.00000 -0.00000 2.13501 A68 2.04497 -0.00000 0.00000 -0.00000 -0.00000 2.04497 A69 2.08945 -0.00000 0.00000 0.00000 0.00000 2.08945 A70 2.09013 0.00000 0.00000 -0.00000 -0.00000 2.09013 A71 2.10361 0.00000 0.00000 0.00000 0.00000 2.10361 A72 2.06888 -0.00000 0.00000 0.00000 0.00000 2.06888 A73 2.07449 -0.00000 0.00000 -0.00000 -0.00000 2.07449 A74 2.13982 0.00000 0.00000 -0.00000 -0.00000 2.13982 A75 2.06295 -0.00000 0.00000 0.00000 0.00000 2.06295 A76 2.09924 0.00000 0.00000 -0.00000 -0.00000 2.09924 A77 2.12099 0.00000 0.00000 0.00000 0.00000 2.12099 A78 2.07770 -0.00000 0.00000 -0.00000 -0.00000 2.07770 A79 2.12204 0.00000 0.00000 0.00000 0.00000 2.12204 A80 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A81 2.07417 -0.00000 0.00000 0.00000 0.00000 2.07417 A82 2.05734 -0.00000 0.00000 -0.00000 -0.00000 2.05734 A83 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A84 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 D1 0.00036 0.00000 0.00000 0.00000 0.00000 0.00037 D2 3.13328 0.00000 0.00000 0.00001 0.00001 3.13329 D3 0.00539 -0.00000 0.00000 -0.00000 -0.00000 0.00539 D4 -3.11981 -0.00000 0.00000 0.00000 0.00000 -3.11981 D5 1.23305 -0.00000 0.00000 0.00000 0.00000 1.23305 D6 -0.86260 0.00000 0.00000 0.00001 0.00001 -0.86260 D7 -2.94506 0.00000 0.00000 0.00001 0.00001 -2.94505 D8 0.00640 -0.00000 0.00000 -0.00000 -0.00000 0.00640 D9 3.07635 -0.00000 0.00000 0.00000 0.00000 3.07635 D10 -0.00823 -0.00000 0.00000 -0.00000 -0.00000 -0.00823 D11 -3.13780 0.00000 0.00000 -0.00000 -0.00000 -3.13780 D12 -3.07232 -0.00000 0.00000 -0.00000 -0.00000 -3.07232 D13 0.08130 0.00000 0.00000 -0.00000 -0.00000 0.08129 D14 -1.35647 -0.00000 0.00000 -0.00000 -0.00000 -1.35647 D15 2.78834 -0.00000 0.00000 -0.00000 -0.00000 2.78833 D16 0.74081 -0.00000 0.00000 -0.00000 -0.00000 0.74080 D17 1.69924 0.00000 0.00000 -0.00000 -0.00000 1.69924 D18 -0.43914 -0.00000 0.00000 -0.00000 -0.00000 -0.43914 D19 -2.48667 0.00000 0.00000 -0.00000 -0.00000 -2.48667 D20 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D21 3.13065 -0.00000 0.00000 -0.00000 -0.00000 3.13065 D22 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D23 -3.13520 0.00000 0.00000 0.00000 0.00000 -3.13520 D24 0.00600 0.00000 0.00000 0.00000 0.00000 0.00601 D25 3.13490 0.00000 0.00000 0.00000 0.00000 3.13490 D26 -0.00604 -0.00000 0.00000 -0.00000 -0.00000 -0.00604 D27 -3.13897 -0.00000 0.00000 -0.00001 -0.00001 -3.13898 D28 0.01043 -0.00000 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0.00000 0.00000 0.00000 -3.14136 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12212 -0.00000 0.00000 -0.00000 -0.00000 3.12212 D122 0.00185 -0.00000 0.00000 -0.00000 -0.00000 0.00185 D123 -0.01631 0.00000 0.00000 -0.00000 -0.00000 -0.01631 D124 -3.13658 -0.00000 0.00000 -0.00000 -0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000294 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.695238D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901834 8.101482 6.704203 2 9 0 -1.704631 11.027355 3.033238 3 9 0 2.317933 9.179450 -0.077767 4 8 0 1.178731 8.316913 4.486453 5 7 0 1.080387 11.284865 4.982752 6 7 0 2.362975 11.070294 5.339875 7 7 0 2.165360 13.019818 4.214711 8 7 0 -0.479052 7.325821 6.511558 9 7 0 3.573583 4.012750 12.031489 10 6 0 2.969488 12.137823 4.858369 11 6 0 0.983818 12.443676 4.310760 12 6 0 0.046617 10.313050 5.239231 13 6 0 0.063800 9.133622 4.237089 14 6 0 -1.256561 8.316968 4.394166 15 6 0 -1.258377 7.086937 3.485868 16 6 0 -1.425890 7.893477 5.822665 17 6 0 -2.170076 7.374669 8.070931 18 6 0 -0.876428 7.028215 7.795199 19 6 0 2.818871 4.523971 11.315284 20 6 0 0.069652 6.386335 8.713028 21 6 0 -0.205977 6.278612 10.080091 22 6 0 0.689054 5.667166 10.935964 23 6 0 1.889058 5.153205 10.434083 24 6 0 2.177843 5.258740 9.070984 25 6 0 1.273015 5.869907 8.223210 26 6 0 0.190199 9.631058 2.809689 27 6 0 1.219921 9.176787 1.992226 28 6 0 1.314266 9.633884 0.690923 29 6 0 0.417208 10.536734 0.151823 30 6 0 -0.612059 11.000281 0.959346 31 6 0 -0.703515 10.541395 2.257948 32 1 0 4.029038 12.287961 4.982890 33 1 0 0.047244 12.817218 3.931554 34 1 0 1.001549 7.861365 5.326695 35 1 0 -2.084778 8.971386 4.123431 36 1 0 -2.727146 7.231307 8.980377 37 1 0 -1.121303 6.686829 10.484322 38 1 0 0.469778 5.590367 11.990854 39 1 0 3.104845 4.860898 8.684472 40 1 0 1.489993 5.946546 7.168342 41 1 0 1.939331 8.473087 2.379000 42 1 0 0.526712 10.869002 -0.869543 43 1 0 -1.338843 11.711814 0.596612 44 1 0 -0.907944 10.830793 5.206119 45 1 0 0.197112 9.919351 6.241630 46 1 0 -0.405997 6.452277 3.720478 47 1 0 -2.172313 6.512825 3.626473 48 1 0 -1.194014 7.384731 2.440861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844586 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649283 4.215697 4.782662 0.000000 5 N 5.381022 3.409287 5.618998 3.010768 0.000000 6 N 6.196244 4.676305 5.738306 3.116387 1.348558 7 N 7.487594 4.510279 5.761690 4.812962 2.185662 8 N 2.551202 5.225142 7.394475 2.798491 4.521407 9 N 9.328918 12.571107 13.225185 9.010477 10.429975 10 C 7.360134 5.139224 5.791540 4.236093 2.076466 11 C 6.299326 3.296329 5.629761 4.135098 1.343035 12 C 3.966174 2.905771 5.891891 2.415143 1.441834 13 C 3.993363 2.857066 4.868387 1.404375 2.493453 14 C 2.844227 3.065794 5.789566 2.437040 3.823111 15 C 3.753389 3.991355 5.465171 2.907491 5.033197 16 C 1.731700 4.204734 7.105282 2.957839 4.299812 17 C 1.712212 6.239960 9.476325 4.995078 5.949116 18 C 2.538590 6.273382 8.764436 4.102709 5.464252 19 C 8.172338 11.460731 12.317712 7.981817 9.425125 20 C 3.975781 7.546334 9.493910 4.777146 6.239563 21 C 4.689042 8.628711 10.861264 6.112353 7.259488 22 C 6.060376 9.844513 11.674401 6.989787 8.194658 23 C 6.749591 10.109042 11.264704 6.774061 8.244283 24 C 6.283785 9.208958 9.954458 5.600765 7.364254 25 C 4.971586 7.899459 8.997285 4.467670 6.313433 26 C 5.202644 2.364317 3.615052 2.348556 2.872232 27 C 6.351997 3.614043 2.343183 2.638608 3.661517 28 C 7.502219 4.067178 1.343407 4.019805 4.604371 29 C 7.738228 3.611850 2.346847 4.929152 4.933293 30 C 6.830043 2.344242 3.602206 4.779945 4.374147 31 C 5.527655 1.356269 4.054578 3.668434 3.340600 32 H 8.278074 6.185889 6.180693 4.913240 3.114602 33 H 6.214725 2.660761 5.870608 4.673427 2.126148 34 H 4.146273 4.754666 5.716504 0.972072 3.441637 35 H 2.843361 2.357974 6.089106 3.348225 4.013588 36 H 2.443090 7.129094 10.549789 6.052252 6.849061 37 H 4.411443 8.642864 11.384166 6.627349 7.500443 38 H 6.754416 10.701765 12.725910 8.015777 9.050615 39 H 7.106548 9.648455 9.800303 5.768649 7.685604 40 H 4.913992 7.288301 7.977671 3.592778 5.782926 41 H 6.502488 4.497863 2.584180 2.245944 3.927264 42 H 8.762176 4.498407 2.586498 5.968667 5.893119 43 H 7.264991 2.557231 4.498852 5.744075 5.027244 44 H 3.697160 2.322662 6.407235 3.345403 2.051715 45 H 3.622442 3.890768 6.706721 2.571386 2.056593 46 H 4.225126 4.805214 5.411463 2.564166 5.211197 47 H 3.539556 4.577296 6.402702 3.901768 5.932278 48 H 4.648276 3.725635 4.679559 3.268536 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844691 6.685060 0.000000 9 N 9.800622 12.008846 7.607228 0.000000 10 C 1.318834 1.356036 6.146610 10.855201 0.000000 11 C 2.201665 1.318032 5.759856 11.721649 2.082381 12 C 2.439070 3.586825 3.289176 9.913024 3.466703 13 C 3.202037 4.418096 2.955680 9.964667 4.225427 14 C 4.645020 5.818811 2.463786 10.009260 5.716110 15 C 5.693739 6.888561 3.133562 10.287181 6.728302 16 C 4.967972 6.462350 1.301273 8.865905 6.185765 17 C 6.454832 8.095317 2.300780 7.744555 7.708651 18 C 5.732430 7.613914 1.376303 6.844105 7.037339 19 C 8.875117 11.091647 6.465481 1.159261 9.984246 20 C 6.211036 8.284320 2.455642 5.378068 7.506468 21 C 7.213139 9.244987 3.729027 4.819456 8.466422 22 C 7.956885 10.070562 4.867337 3.501111 9.165530 23 C 7.822243 10.031976 5.070937 2.586498 9.002266 24 C 6.908662 9.155211 4.228780 3.502166 8.105221 25 C 6.045300 8.245337 2.849417 4.821268 7.313477 26 C 3.632382 4.166419 4.412012 11.316107 4.266780 27 C 4.012318 4.538963 5.170778 11.532294 4.476996 28 C 4.977531 4.960443 6.513289 12.857297 5.135862 29 C 5.566559 5.072356 7.180493 13.915873 5.588309 30 C 5.295731 4.731806 6.659310 13.745455 5.415152 31 C 4.379654 4.266374 5.336993 12.507552 4.775115 32 H 2.094259 2.144530 6.876230 10.879766 1.077355 33 H 3.224549 2.146541 6.090061 12.472476 3.140075 34 H 3.485812 5.403759 1.970504 8.147481 4.730773 35 H 5.066326 5.870419 3.315025 10.915242 6.009331 36 H 7.341689 8.952936 3.340348 7.705035 8.574175 37 H 7.603966 9.498260 4.074758 5.620176 8.837378 38 H 8.823225 10.887614 5.825354 3.481972 9.999503 39 H 7.091777 9.350368 4.862274 3.484479 8.222592 40 H 5.509826 7.694884 2.492169 5.633037 6.771764 41 H 3.961280 4.908532 4.923701 10.758064 4.542993 42 H 6.478368 5.758543 8.249021 14.924082 6.355001 43 H 6.050913 5.203936 7.413687 14.634340 6.075012 44 H 3.282402 3.901272 3.764697 10.637456 4.106548 45 H 2.613196 4.194675 2.693781 8.933698 3.810656 46 H 5.622786 7.070271 2.925499 9.532117 6.709256 47 H 6.653955 7.842347 3.442647 10.483796 7.719864 48 H 5.885561 6.796040 4.133427 11.228552 6.765426 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436323 1.547783 0.000000 14 C 4.696379 2.529180 1.560433 0.000000 15 C 5.865368 3.896806 2.549785 1.529047 0.000000 16 C 5.366270 2.891886 2.504234 1.499542 2.477739 17 C 7.055548 4.643957 4.773098 3.903977 4.683672 18 C 6.702914 4.263230 4.239920 3.656831 4.326623 19 C 10.730913 8.838396 8.884827 8.882446 9.191980 20 C 7.543676 5.242794 5.251824 4.913120 5.438539 21 C 8.526946 6.306696 6.508805 6.130935 6.726418 22 C 9.481630 7.379006 7.568500 7.321338 7.830208 23 C 9.563760 7.550170 7.588019 7.508988 7.869139 24 C 8.701077 6.691077 6.546025 6.559003 6.807601 25 C 7.655412 5.490874 5.291806 5.200812 5.507406 26 C 3.285402 2.527529 1.516868 2.516052 3.004687 27 C 4.012968 3.634663 2.525448 3.555499 3.569370 28 C 4.594274 4.770252 3.793312 4.696534 4.573527 29 C 4.610231 5.105789 4.333937 5.072114 5.081786 30 C 3.982737 4.384467 3.832074 4.406080 4.702691 31 C 3.267997 3.082675 2.547075 3.133268 3.707957 32 H 3.122399 4.452602 5.121444 6.637239 7.566273 33 H 1.077265 2.825045 3.696282 4.708096 5.894014 34 H 4.693614 2.632547 1.919702 2.485205 3.015899 35 H 4.637690 2.754617 2.157690 1.089726 2.154199 36 H 7.921197 5.584539 5.822969 4.937065 5.689266 37 H 8.699753 6.482631 6.813163 6.306001 7.011222 38 H 10.306110 8.250285 8.534656 8.253742 8.806873 39 H 9.007032 7.137815 6.876289 7.026592 7.142718 40 H 7.115806 4.987100 4.558918 4.567112 4.734410 41 H 4.517774 3.892139 2.721474 3.781402 3.656762 42 H 5.433607 6.152779 5.413272 6.115519 6.038226 43 H 4.441314 5.042811 4.676275 5.094425 5.453784 44 H 2.642314 1.086435 2.182588 2.664605 4.135036 45 H 3.274047 1.087406 2.157157 2.844981 4.211322 46 H 6.178744 4.173372 2.770777 2.157402 1.088295 47 H 6.753104 4.686827 3.498805 2.163998 1.088418 48 H 5.816563 4.236165 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598628 5.684846 0.000000 20 C 3.586408 2.530903 1.466113 4.218808 0.000000 21 C 4.713985 3.015916 2.496425 3.708662 1.398726 22 C 5.964501 4.393017 3.763986 2.446815 2.417086 23 C 6.305802 5.195763 4.257614 1.427237 2.791572 24 C 5.520898 4.937779 3.753297 2.446974 2.417452 25 C 4.140235 3.760635 2.478906 3.709735 1.398107 26 C 3.835226 6.192161 5.724317 10.263402 6.737372 27 C 4.829023 7.189601 6.533417 10.541573 7.367423 28 C 6.072252 8.468129 7.877779 11.884953 8.743558 29 C 6.522443 8.910946 8.509077 12.905199 9.520548 30 C 5.828072 8.133088 7.910505 12.686975 9.048360 31 C 4.498945 6.780098 6.559991 11.430308 7.715593 32 H 7.054995 8.491493 7.722540 10.091743 8.026199 33 H 5.476280 7.188344 7.020932 11.444620 8.013692 34 H 2.477797 4.222192 3.211611 7.092535 3.809383 35 H 2.117408 4.259054 4.326420 9.774867 5.691086 36 H 3.478919 1.076091 2.207045 6.598467 2.933859 37 H 4.824917 2.719836 2.721744 4.570932 2.155493 38 H 6.851600 5.051569 4.634997 2.666802 3.396734 39 H 6.157437 5.875394 4.619372 2.667672 3.397083 40 H 3.755498 4.031167 2.676361 4.581131 2.144024 41 H 4.849690 7.105760 6.273067 9.809500 6.926049 42 H 7.579713 9.970712 9.581138 13.927793 10.589092 43 H 6.472936 8.681429 8.600557 13.558820 9.809220 44 H 3.045689 4.663145 4.600427 9.538713 5.745199 45 H 2.629416 3.927509 3.453221 7.856571 4.313497 46 H 2.745256 4.784268 4.142023 8.473442 5.015590 47 H 2.699372 4.527250 4.395819 9.380047 5.560167 48 H 3.427709 5.714060 5.375584 10.150989 6.475626 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015897 9.055255 9.003814 7.891243 6.680192 27 C 8.708970 9.622355 9.375601 8.147241 7.054321 28 C 10.085904 11.003936 10.739462 9.492791 8.420486 29 C 10.820835 11.835721 11.699299 10.512302 9.362637 30 C 10.278475 11.387182 11.411157 10.322186 9.090542 31 C 8.922151 10.050140 10.129324 9.089892 7.830314 32 H 8.945898 9.509444 9.230372 8.339628 7.699789 33 H 8.978975 10.029802 10.218231 9.385296 8.257479 34 H 5.153445 6.031257 5.848693 4.709249 3.525535 35 H 6.801671 8.063660 8.378198 7.512121 6.140207 36 H 2.910892 4.235714 5.266982 5.287546 4.292784 37 H 1.080678 2.126284 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861934 3.384332 2.136881 1.079676 41 H 8.290047 9.091646 8.712549 7.427757 6.432365 42 H 11.895503 12.901761 12.739634 11.533229 10.403177 43 H 10.988150 12.147112 12.256040 11.217140 9.955635 44 H 6.706021 7.876838 8.209131 7.450305 6.202404 45 H 5.305775 6.352941 6.569284 5.800848 4.634892 46 H 6.365127 7.340216 7.212999 6.060419 4.840747 47 H 6.750594 7.895012 8.042814 7.080911 5.780452 48 H 7.781873 8.869202 8.853058 7.736136 6.466567 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385749 1.380329 32 H 5.149624 5.149234 5.730191 6.281028 6.275891 33 H 3.380921 4.288228 4.715999 4.429880 3.545414 34 H 3.182047 3.591199 4.972927 5.854772 5.615181 35 H 2.708616 3.937671 4.875911 4.948122 4.036923 36 H 7.235129 8.258237 9.529976 9.937614 9.111295 37 H 8.323973 9.154066 10.513220 11.133253 10.468542 38 H 10.034896 10.648834 12.031277 12.830898 12.334168 39 H 8.109418 8.183275 9.480738 10.594555 10.544428 40 H 5.853457 6.107338 7.455488 8.452943 8.277107 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396152 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896232 4.194360 5.172794 5.233393 4.260440 45 H 3.444035 4.433393 5.669204 6.124977 5.452127 46 H 3.360005 3.612951 4.718064 5.485960 5.324532 47 H 3.996496 4.612452 5.524011 5.913599 5.448414 48 H 2.664220 3.039707 3.796372 4.215550 3.950413 31 32 33 34 35 31 C 0.000000 32 H 5.733486 0.000000 33 H 2.923006 4.152120 0.000000 34 H 4.416674 5.373886 5.236181 0.000000 35 H 2.802293 7.008359 4.401450 3.493623 0.000000 36 H 7.761625 9.337863 8.024354 5.258282 5.199081 37 H 9.094254 9.389593 9.049085 5.699750 6.827037 38 H 10.982656 10.326551 10.833200 7.060539 8.936072 39 H 9.384661 8.349678 9.759210 4.970042 8.039365 40 H 7.073619 7.171925 7.730747 2.701254 5.585708 41 H 3.358151 5.069554 4.986169 3.153181 4.414158 42 H 3.376682 6.966398 5.203457 6.903964 5.945638 43 H 2.129215 6.955970 3.776903 6.532769 4.528224 44 H 2.969386 5.152374 2.546131 3.532450 2.452457 45 H 4.131318 4.677435 3.708981 2.391554 3.254601 46 H 4.352975 7.437636 6.384547 2.558641 3.053945 47 H 4.501067 8.581890 6.690657 3.844830 2.509811 48 H 3.199777 7.601569 5.768432 3.657283 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266504 0.000000 38 H 4.687854 2.450184 0.000000 39 H 6.302262 4.943057 4.290438 0.000000 40 H 4.766376 4.285162 4.942096 2.466784 0.000000 41 H 8.179010 8.846155 10.141863 7.359709 5.433518 42 H 10.992786 12.211338 13.901691 11.576842 9.474497 43 H 9.606760 11.093449 13.060320 11.493254 9.188485 44 H 5.523660 6.713970 8.682903 7.990060 5.784142 45 H 4.824686 5.494348 7.201946 6.325372 4.279430 46 H 5.801823 6.805605 8.361159 6.284881 3.967154 47 H 5.430317 6.940101 8.820116 7.494038 5.126207 48 H 6.718579 8.074009 9.858514 7.989530 5.623287 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653854 6.242865 4.712687 0.000000 45 H 4.477378 7.181870 6.118685 1.767529 0.000000 46 H 3.373989 6.437833 6.188009 4.650858 4.329035 47 H 4.722757 6.817270 6.074884 4.768518 4.904859 48 H 3.317559 5.104882 4.705940 4.427622 4.775497 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390044 0.0703933 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4045713661 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3647262167 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000027 0.000016 -0.000022 Rot= 1.000000 -0.000001 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1366 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1839. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2749 2633. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000028 0.000004413 0.000001604 2 9 0.000002422 0.000003542 0.000001604 3 9 -0.000001712 -0.000001453 -0.000000839 4 8 -0.000000606 -0.000000977 -0.000000507 5 7 0.000003712 -0.000001007 0.000000333 6 7 0.000003533 -0.000002838 -0.000000388 7 7 0.000006069 -0.000002370 0.000000154 8 7 -0.000001249 0.000001018 -0.000000104 9 7 -0.000003365 -0.000006252 -0.000002775 10 6 0.000004798 -0.000003472 -0.000000299 11 6 0.000005004 -0.000000795 0.000000782 12 6 0.000002481 0.000000448 0.000000572 13 6 0.000000025 0.000000749 0.000000258 14 6 -0.000000782 0.000002586 0.000000684 15 6 -0.000003035 0.000002853 0.000000451 16 6 -0.000000567 0.000002190 0.000000808 17 6 -0.000000626 0.000002860 0.000000905 18 6 -0.000000956 0.000001269 0.000000161 19 6 -0.000002745 -0.000005074 -0.000002254 20 6 -0.000001431 -0.000000488 -0.000000378 21 6 -0.000001021 -0.000000410 -0.000000221 22 6 -0.000001442 -0.000001923 -0.000000941 23 6 -0.000002363 -0.000003533 -0.000001545 24 6 -0.000002886 -0.000003548 -0.000001678 25 6 -0.000002410 -0.000002034 -0.000001207 26 6 0.000000371 0.000000820 0.000000443 27 6 -0.000000691 -0.000000439 -0.000000254 28 6 -0.000000829 -0.000000145 -0.000000146 29 6 0.000000363 0.000001211 0.000000423 30 6 0.000001333 0.000002517 0.000001101 31 6 0.000001201 0.000002395 0.000001023 32 1 0.000005137 -0.000005166 -0.000000856 33 1 0.000005340 0.000000883 0.000001238 34 1 -0.000001037 -0.000000968 -0.000000469 35 1 -0.000000026 0.000003788 0.000001300 36 1 -0.000000142 0.000003485 0.000001161 37 1 -0.000000170 0.000000755 0.000000245 38 1 -0.000001039 -0.000001864 -0.000000790 39 1 -0.000003650 -0.000004768 -0.000002300 40 1 -0.000002837 -0.000002065 -0.000001223 41 1 -0.000001579 -0.000001510 -0.000000798 42 1 0.000000265 0.000001337 0.000000506 43 1 0.000002190 0.000003631 0.000001635 44 1 0.000003162 0.000001873 0.000001206 45 1 0.000002412 -0.000000017 0.000000408 46 1 -0.000003796 0.000001494 -0.000000160 47 1 -0.000003763 0.000004062 0.000000709 48 1 -0.000003093 0.000002940 0.000000418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006252 RMS 0.000002236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000054 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 18 104 DE= -4.55D-12 DEPred=-2.70D-11 R= 1.69D-01 Trust test= 1.69D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 1 Eigenvalues --- 0.00203 0.00237 0.00293 0.00345 0.00622 Eigenvalues --- 0.00898 0.01142 0.01385 0.01692 0.01791 Eigenvalues --- 0.01836 0.01888 0.01928 0.02109 0.02123 Eigenvalues --- 0.02183 0.02193 0.02227 0.02237 0.02243 Eigenvalues --- 0.02249 0.02257 0.02269 0.02281 0.02290 Eigenvalues --- 0.02299 0.02311 0.02321 0.02327 0.02544 Eigenvalues --- 0.02662 0.02750 0.02996 0.03903 0.04634 Eigenvalues --- 0.04984 0.05162 0.05380 0.05459 0.05624 Eigenvalues --- 0.05705 0.05885 0.06146 0.06513 0.06924 Eigenvalues --- 0.07547 0.08119 0.08384 0.09629 0.12838 Eigenvalues --- 0.15405 0.15531 0.15895 0.15906 0.15987 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16011 Eigenvalues --- 0.16050 0.16087 0.16217 0.16974 0.17368 Eigenvalues --- 0.19033 0.19371 0.20808 0.22052 0.22145 Eigenvalues --- 0.22844 0.22918 0.23231 0.23921 0.23949 Eigenvalues --- 0.24419 0.24624 0.24757 0.24986 0.25009 Eigenvalues --- 0.25346 0.25608 0.25792 0.26269 0.27187 Eigenvalues --- 0.29538 0.29967 0.30960 0.31771 0.32263 Eigenvalues --- 0.33580 0.34608 0.34863 0.34980 0.35037 Eigenvalues --- 0.35131 0.35208 0.35389 0.35847 0.35944 Eigenvalues --- 0.35955 0.35989 0.36023 0.36103 0.36160 Eigenvalues --- 0.36407 0.36486 0.36649 0.36970 0.38371 Eigenvalues --- 0.39417 0.41040 0.41585 0.42502 0.42942 Eigenvalues --- 0.43324 0.44014 0.46096 0.46204 0.46833 Eigenvalues --- 0.47165 0.47427 0.47608 0.48172 0.48349 Eigenvalues --- 0.48829 0.49345 0.50494 0.52176 0.52988 Eigenvalues --- 0.53266 0.53778 0.54872 0.55833 0.60277 Eigenvalues --- 0.63777 0.67668 1.28813 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-5.88102401D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52802 0.47198 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002275 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 -0.00000 -0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 -0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65388 R6 1.83695 0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 -0.00000 -0.00000 0.00000 0.00000 2.54841 R8 2.53797 -0.00000 -0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 -0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 -0.00000 -0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 -0.00000 -0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 -0.00000 -0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 -0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 -0.00000 -0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 -0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 -0.00000 -0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 -0.00000 0.00000 -0.00000 0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 -0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 0.00000 -0.00000 0.00000 -0.00000 2.03352 R31 2.77055 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 0.000143 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.005078D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901839 8.101476 6.704204 2 9 0 -1.704626 11.027363 3.033242 3 9 0 2.317922 9.179438 -0.077772 4 8 0 1.178727 8.316909 4.486451 5 7 0 1.080397 11.284860 4.982750 6 7 0 2.362984 11.070284 5.339872 7 7 0 2.165378 13.019807 4.214703 8 7 0 -0.479053 7.325827 6.511562 9 7 0 3.573589 4.012765 12.031493 10 6 0 2.969502 12.137809 4.858363 11 6 0 0.983832 12.443671 4.310755 12 6 0 0.046623 10.313050 5.239231 13 6 0 0.063798 9.133623 4.237089 14 6 0 -1.256565 8.316973 4.394169 15 6 0 -1.258388 7.086943 3.485870 16 6 0 -1.425893 7.893481 5.822668 17 6 0 -2.170082 7.374660 8.070930 18 6 0 -0.876431 7.028213 7.795200 19 6 0 2.818877 4.523983 11.315287 20 6 0 0.069650 6.386336 8.713030 21 6 0 -0.205996 6.278575 10.080086 22 6 0 0.689036 5.667133 10.935959 23 6 0 1.889060 5.153213 10.434085 24 6 0 2.177864 5.258784 9.070994 25 6 0 1.273034 5.869948 8.223219 26 6 0 0.190196 9.631058 2.809689 27 6 0 1.219914 9.176781 1.992224 28 6 0 1.314258 9.633877 0.690920 29 6 0 0.417203 10.536732 0.151822 30 6 0 -0.612060 11.000283 0.959347 31 6 0 -0.703514 10.541398 2.257949 32 1 0 4.029053 12.287943 4.982882 33 1 0 0.047261 12.817217 3.931550 34 1 0 1.001545 7.861362 5.326693 35 1 0 -2.084780 8.971394 4.123437 36 1 0 -2.727153 7.231294 8.980374 37 1 0 -1.121339 6.686758 10.484313 38 1 0 0.469746 5.590306 11.990844 39 1 0 3.104881 4.860974 8.684486 40 1 0 1.490026 5.946614 7.168356 41 1 0 1.939322 8.473079 2.378996 42 1 0 0.526706 10.868998 -0.869545 43 1 0 -1.338842 11.711819 0.596615 44 1 0 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6.239967 9.476325 4.995082 5.949129 18 C 2.538591 6.273385 8.764436 4.102711 5.464257 19 C 8.172339 11.460729 12.317711 7.981816 9.425116 20 C 3.975781 7.546336 9.493910 4.777147 6.239563 21 C 4.689042 8.628725 10.861272 6.112366 7.259513 22 C 6.060377 9.844523 11.674409 6.989797 8.194677 23 C 6.749592 10.109041 11.264703 6.774061 8.244277 24 C 6.283786 9.208946 9.954448 5.600753 7.364222 25 C 4.971588 7.899447 8.997275 4.467656 6.313401 26 C 5.202648 2.364317 3.615052 2.348555 2.872232 27 C 6.351999 3.614043 2.343183 2.638607 3.661517 28 C 7.502220 4.067178 1.343407 4.019805 4.604372 29 C 7.738231 3.611850 2.346847 4.929152 4.933293 30 C 6.830047 2.344243 3.602206 4.779945 4.374147 31 C 5.527660 1.356269 4.054578 3.668433 3.340601 32 H 8.278086 6.185890 6.180695 4.913238 3.114602 33 H 6.214741 2.660760 5.870605 4.673425 2.126148 34 H 4.146275 4.754666 5.716504 0.972072 3.441635 35 H 2.843361 2.357976 6.089107 3.348225 4.013588 36 H 2.443089 7.129101 10.549789 6.052256 6.849076 37 H 4.411443 8.642890 11.384182 6.627371 7.500492 38 H 6.754415 10.701782 12.725922 8.015793 9.050648 39 H 7.106550 9.648434 9.800285 5.768627 7.685552 40 H 4.913995 7.288278 7.977652 3.592746 5.782867 41 H 6.502488 4.497863 2.584180 2.245943 3.927264 42 H 8.762178 4.498407 2.586498 5.968666 5.893120 43 H 7.264997 2.557231 4.498852 5.744074 5.027245 44 H 3.697174 2.322662 6.407236 3.345404 2.051715 45 H 3.622455 3.890768 6.706721 2.571386 2.056593 46 H 4.225120 4.805214 5.411458 2.564166 5.211196 47 H 3.539545 4.577297 6.402699 3.901768 5.932277 48 H 4.648270 3.725634 4.679557 3.268537 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844687 6.685057 0.000000 9 N 9.800609 12.008833 7.607229 0.000000 10 C 1.318834 1.356036 6.146606 10.855186 0.000000 11 C 2.201665 1.318032 5.759853 11.721638 2.082381 12 C 2.439070 3.586825 3.289174 9.913017 3.466703 13 C 3.202037 4.418095 2.955679 9.964665 4.225427 14 C 4.645020 5.818810 2.463787 10.009261 5.716109 15 C 5.693739 6.888559 3.133566 10.287188 6.728301 16 C 4.967973 6.462352 1.301272 8.865905 6.185766 17 C 6.454843 8.095331 2.300780 7.744556 7.708663 18 C 5.732433 7.613919 1.376304 6.844106 7.037342 19 C 8.875105 11.091636 6.465481 1.159261 9.984233 20 C 6.211035 8.284320 2.455643 5.378069 7.506467 21 C 7.213166 9.245017 3.729030 4.819456 8.466451 22 C 7.956905 10.070585 4.867339 3.501110 9.165552 23 C 7.822234 10.031967 5.070938 2.586497 9.002256 24 C 6.908623 9.155173 4.228778 3.502166 8.105179 25 C 6.045262 8.245300 2.849415 4.821269 7.313436 26 C 3.632383 4.166417 4.412012 11.316105 4.266780 27 C 4.012320 4.538960 5.170777 11.532293 4.476997 28 C 4.977534 4.960440 6.513289 12.857296 5.135863 29 C 5.566561 5.072354 7.180492 13.915872 5.588310 30 C 5.295733 4.731805 6.659309 13.745453 5.415153 31 C 4.379655 4.266373 5.336993 12.507550 4.775116 32 H 2.094259 2.144530 6.876225 10.879749 1.077355 33 H 3.224549 2.146541 6.090060 12.472467 3.140075 34 H 3.485810 5.403756 1.970503 8.147481 4.730770 35 H 5.066326 5.870419 3.315025 10.915242 6.009332 36 H 7.341703 8.952953 3.340348 7.705038 8.574191 37 H 7.604018 9.498317 4.074763 5.620174 8.837435 38 H 8.823262 10.887655 5.825357 3.481972 9.999543 39 H 7.091713 9.350304 4.862272 3.484480 8.222523 40 H 5.509756 7.694818 2.492164 5.633037 6.771692 41 H 3.961282 4.908529 4.923700 10.758063 4.542993 42 H 6.478371 5.758541 8.249021 14.924081 6.355003 43 H 6.050915 5.203936 7.413687 14.634338 6.075014 44 H 3.282402 3.901273 3.764696 10.637449 4.106548 45 H 2.613195 4.194676 2.693777 8.933690 3.810655 46 H 5.622786 7.070268 2.925504 9.532126 6.709255 47 H 6.653955 7.842345 3.442651 10.483805 7.719863 48 H 5.885562 6.796037 4.133430 11.228560 6.765425 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436321 1.547783 0.000000 14 C 4.696378 2.529180 1.560433 0.000000 15 C 5.865366 3.896806 2.549785 1.529047 0.000000 16 C 5.366272 2.891888 2.504235 1.499542 2.477738 17 C 7.055562 4.643968 4.773102 3.903977 4.683667 18 C 6.702918 4.263234 4.239922 3.656831 4.326623 19 C 10.730904 8.838391 8.884826 8.882447 9.191986 20 C 7.543677 5.242795 5.251825 4.913121 5.438541 21 C 8.526973 6.306717 6.508817 6.130939 6.726416 22 C 9.481650 7.379021 7.568510 7.321341 7.830207 23 C 9.563753 7.550166 7.588018 7.508989 7.869144 24 C 8.701044 6.691054 6.546013 6.559002 6.807613 25 C 7.655380 5.490850 5.291792 5.200810 5.507417 26 C 3.285400 2.527529 1.516868 2.516052 3.004686 27 C 4.012965 3.634663 2.525448 3.555498 3.569367 28 C 4.594271 4.770252 3.793312 4.696533 4.573525 29 C 4.610229 5.105790 4.333937 5.072114 5.081783 30 C 3.982735 4.384468 3.832074 4.406080 4.702689 31 C 3.267995 3.082676 2.547075 3.133268 3.707956 32 H 3.122398 4.452602 5.121444 6.637239 7.566272 33 H 1.077265 2.825045 3.696281 4.708096 5.894013 34 H 4.693612 2.632546 1.919702 2.485205 3.015900 35 H 4.637691 2.754617 2.157689 1.089726 2.154199 36 H 7.921213 5.584551 5.822974 4.937064 5.689260 37 H 8.699805 6.482671 6.813186 6.306008 7.011215 38 H 10.306146 8.250311 8.534671 8.253746 8.806869 39 H 9.006978 7.137777 6.876268 7.026589 7.142734 40 H 7.115747 4.987054 4.558890 4.567108 4.734430 41 H 4.517771 3.892139 2.721474 3.781400 3.656760 42 H 5.433606 6.152780 5.413272 6.115519 6.038223 43 H 4.441313 5.042812 4.676275 5.094425 5.453783 44 H 2.642314 1.086435 2.182589 2.664606 4.135037 45 H 3.274047 1.087406 2.157157 2.844981 4.211323 46 H 6.178741 4.173372 2.770777 2.157402 1.088295 47 H 6.753102 4.686827 3.498804 2.163998 1.088418 48 H 5.816560 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598630 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713987 3.015914 2.496426 3.708662 1.398727 22 C 5.964503 4.393017 3.763986 2.446815 2.417087 23 C 6.305803 5.195764 4.257615 1.427237 2.791573 24 C 5.520897 4.937781 3.753298 2.446974 2.417452 25 C 4.140234 3.760637 2.478907 3.709735 1.398107 26 C 3.835226 6.192164 5.724318 10.263400 6.737373 27 C 4.829023 7.189602 6.533418 10.541571 7.367424 28 C 6.072252 8.468130 7.877779 11.884951 8.743559 29 C 6.522444 8.910949 8.509079 12.905198 9.520549 30 C 5.828073 8.133092 7.910507 12.686973 9.048361 31 C 4.498946 6.780103 6.559994 11.430306 7.715594 32 H 7.054996 8.491505 7.722543 10.091727 8.026197 33 H 5.476284 7.188358 7.020937 11.444612 8.013693 34 H 2.477797 4.222195 3.211613 7.092535 3.809384 35 H 2.117408 4.259054 4.326420 9.774867 5.691086 36 H 3.478919 1.076091 2.207046 6.598469 2.933860 37 H 4.824921 2.719832 2.721746 4.570932 2.155494 38 H 6.851602 5.051568 4.634997 2.666802 3.396735 39 H 6.157435 5.875398 4.619373 2.667672 3.397083 40 H 3.755496 4.031172 2.676362 4.581131 2.144024 41 H 4.849689 7.105761 6.273067 9.809499 6.926049 42 H 7.579714 9.970715 9.581139 13.927792 10.589093 43 H 6.472937 8.681434 8.600559 13.558818 9.809221 44 H 3.045692 4.663156 4.600432 9.538708 5.745200 45 H 2.629419 3.927522 3.453226 7.856564 4.313498 46 H 2.745256 4.784263 4.142024 8.473450 5.015594 47 H 2.699371 4.527241 4.395818 9.380055 5.560169 48 H 3.427709 5.714056 5.375584 10.150996 6.475628 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397344 0.000000 25 C 2.408830 2.782291 2.404397 1.382375 0.000000 26 C 8.015908 9.055264 9.003814 7.891232 6.680180 27 C 8.708980 9.622363 9.375601 8.147230 7.054309 28 C 10.085914 11.003944 10.739461 9.492781 8.420475 29 C 10.820845 11.835730 11.699298 10.512292 9.362626 30 C 10.278487 11.387191 11.411157 10.322175 9.090531 31 C 8.922164 10.050150 10.129323 9.089880 7.830302 32 H 8.945928 9.509467 9.230361 8.339582 7.699746 33 H 8.979001 10.029822 10.218226 9.385268 8.257451 34 H 5.153456 6.031266 5.848693 4.709238 3.525521 35 H 6.801674 8.063663 8.378198 7.512119 6.140204 36 H 2.910888 4.235713 5.266985 5.287551 4.292790 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290056 9.091654 8.712548 7.427747 6.432354 42 H 11.895514 12.901770 12.739633 11.533218 10.403166 43 H 10.988162 12.147122 12.256039 11.217128 9.955624 44 H 6.706040 7.876852 8.209127 7.450284 6.202382 45 H 5.305798 6.352958 6.569279 5.800821 4.634863 46 H 6.365124 7.340216 7.213006 6.060434 4.840763 47 H 6.750585 7.895007 8.042820 7.080929 5.780471 48 H 7.781872 8.869203 8.853064 7.736146 6.466577 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385750 1.380328 32 H 5.149624 5.149235 5.730193 6.281030 6.275893 33 H 3.380919 4.288225 4.715996 4.429878 3.545412 34 H 3.182047 3.591198 4.972926 5.854772 5.615181 35 H 2.708617 3.937672 4.875912 4.948123 4.036924 36 H 7.235133 8.258239 9.529977 9.937617 9.111299 37 H 8.323995 9.154085 10.513239 11.133273 10.468564 38 H 10.034911 10.648848 12.031290 12.830913 12.334183 39 H 8.109398 8.183255 9.480719 10.594536 10.544408 40 H 5.853432 6.107314 7.455467 8.452921 8.277085 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896232 4.194360 5.172795 5.233394 4.260441 45 H 3.444035 4.433392 5.669204 6.124977 5.452127 46 H 3.360003 3.612948 4.718061 5.485956 5.324530 47 H 3.996495 4.612450 5.524009 5.913598 5.448413 48 H 2.664219 3.039706 3.796370 4.215547 3.950410 31 32 33 34 35 31 C 0.000000 32 H 5.733487 0.000000 33 H 2.923004 4.152120 0.000000 34 H 4.416674 5.373884 5.236180 0.000000 35 H 2.802294 7.008359 4.401451 3.493623 0.000000 36 H 7.761630 9.337878 8.024371 5.258285 5.199080 37 H 9.094278 9.389651 9.049135 5.699770 6.827044 38 H 10.982672 10.326594 10.833234 7.060553 8.936076 39 H 9.384640 8.349601 9.759162 4.970022 8.039360 40 H 7.073596 7.171848 7.730697 2.701221 5.585702 41 H 3.358152 5.069555 4.986167 3.153180 4.414158 42 H 3.376682 6.966401 5.203455 6.903963 5.945639 43 H 2.129215 6.955972 3.776901 6.532769 4.528225 44 H 2.969387 5.152375 2.546133 3.532450 2.452458 45 H 4.131318 4.677434 3.708983 2.391553 3.254601 46 H 4.352974 7.437634 6.384545 2.558643 3.053945 47 H 4.501067 8.581889 6.690656 3.844830 2.509811 48 H 3.199776 7.601569 5.768429 3.657284 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266493 0.000000 38 H 4.687850 2.450183 0.000000 39 H 6.302269 4.943056 4.290438 0.000000 40 H 4.766384 4.285162 4.942096 2.466783 0.000000 41 H 8.179011 8.846172 10.141876 7.359690 5.433494 42 H 10.992788 12.211358 13.901706 11.576823 9.474476 43 H 9.606765 11.093472 13.060336 11.493233 9.188464 44 H 5.523673 6.714009 8.682927 7.990026 5.784102 45 H 4.824701 5.494393 7.201973 6.325330 4.279377 46 H 5.801818 6.805597 8.361155 6.284902 3.967180 47 H 5.430307 6.940082 8.820104 7.494065 5.126240 48 H 6.718573 8.074005 9.858512 7.989545 5.623303 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653854 6.242866 4.712688 0.000000 45 H 4.477378 7.181870 6.118685 1.767529 0.000000 46 H 3.373985 6.437830 6.188007 4.650858 4.329035 47 H 4.722755 6.817268 6.074883 4.768519 4.904859 48 H 3.317558 5.104879 4.705938 4.427622 4.775498 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390043 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4045025482 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3646573987 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000018 -0.000007 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3281. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2215 199. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1144. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1366 31. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000005 0.000004326 0.000001442 2 9 0.000002396 0.000003538 0.000001631 3 9 -0.000001750 -0.000001432 -0.000000809 4 8 -0.000000777 -0.000000964 -0.000000458 5 7 0.000003693 -0.000000879 0.000000296 6 7 0.000003650 -0.000002909 -0.000000312 7 7 0.000005733 -0.000002303 0.000000238 8 7 -0.000001200 0.000000863 0.000000167 9 7 -0.000003227 -0.000006329 -0.000002705 10 6 0.000004889 -0.000003646 -0.000000344 11 6 0.000005060 -0.000000605 0.000000668 12 6 0.000002419 0.000000433 0.000000596 13 6 0.000000315 0.000000723 0.000000281 14 6 -0.000000816 0.000002538 0.000000730 15 6 -0.000003018 0.000002775 0.000000402 16 6 -0.000000786 0.000002463 0.000000651 17 6 -0.000000279 0.000002896 0.000000918 18 6 -0.000000994 0.000001112 0.000000280 19 6 -0.000002851 -0.000005055 -0.000002217 20 6 -0.000001507 -0.000000422 -0.000000453 21 6 -0.000000933 -0.000000397 -0.000000354 22 6 -0.000001443 -0.000001880 -0.000000886 23 6 -0.000002436 -0.000003470 -0.000001636 24 6 -0.000002915 -0.000003560 -0.000001781 25 6 -0.000002483 -0.000002049 -0.000001096 26 6 0.000000280 0.000000894 0.000000336 27 6 -0.000000768 -0.000000378 -0.000000254 28 6 -0.000000753 -0.000000180 -0.000000182 29 6 0.000000293 0.000001235 0.000000471 30 6 0.000001348 0.000002496 0.000001105 31 6 0.000001353 0.000002278 0.000001015 32 1 0.000005164 -0.000005163 -0.000000841 33 1 0.000005433 0.000000787 0.000001250 34 1 -0.000001011 -0.000000915 -0.000000501 35 1 -0.000000014 0.000003802 0.000001295 36 1 -0.000000136 0.000003487 0.000001164 37 1 -0.000000175 0.000000815 0.000000249 38 1 -0.000001003 -0.000001849 -0.000000813 39 1 -0.000003672 -0.000004798 -0.000002280 40 1 -0.000002853 -0.000002101 -0.000001224 41 1 -0.000001575 -0.000001509 -0.000000797 42 1 0.000000270 0.000001337 0.000000504 43 1 0.000002189 0.000003634 0.000001626 44 1 0.000003188 0.000001841 0.000001195 45 1 0.000002383 0.000000000 0.000000426 46 1 -0.000003813 0.000001505 -0.000000166 47 1 -0.000003771 0.000004056 0.000000711 48 1 -0.000003101 0.000002957 0.000000461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006329 RMS 0.000002235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000088 RMS 0.000000021 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 18 105 DE= -2.96D-11 DEPred=-2.01D-11 R= 1.47D+00 Trust test= 1.47D+00 RLast= 6.40D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 -1 Eigenvalues --- 0.00209 0.00261 0.00280 0.00352 0.00620 Eigenvalues --- 0.00909 0.01143 0.01391 0.01692 0.01791 Eigenvalues --- 0.01836 0.01888 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02237 0.02242 Eigenvalues --- 0.02249 0.02257 0.02269 0.02281 0.02290 Eigenvalues --- 0.02300 0.02311 0.02322 0.02327 0.02538 Eigenvalues --- 0.02651 0.02749 0.03007 0.03896 0.04630 Eigenvalues --- 0.04990 0.05145 0.05380 0.05469 0.05623 Eigenvalues --- 0.05703 0.05888 0.06112 0.06515 0.06891 Eigenvalues --- 0.07536 0.08065 0.08326 0.09629 0.12868 Eigenvalues --- 0.15398 0.15570 0.15897 0.15910 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16011 Eigenvalues --- 0.16053 0.16081 0.16236 0.16978 0.17402 Eigenvalues --- 0.19035 0.19372 0.21015 0.22054 0.22167 Eigenvalues --- 0.22869 0.22948 0.23259 0.23927 0.23952 Eigenvalues --- 0.24479 0.24627 0.24793 0.24987 0.25008 Eigenvalues --- 0.25381 0.25608 0.25811 0.26223 0.27210 Eigenvalues --- 0.29515 0.29965 0.30945 0.31729 0.32204 Eigenvalues --- 0.33571 0.34642 0.34932 0.34990 0.35057 Eigenvalues --- 0.35166 0.35243 0.35372 0.35845 0.35945 Eigenvalues --- 0.35956 0.35989 0.36024 0.36105 0.36162 Eigenvalues --- 0.36405 0.36487 0.36670 0.37016 0.38669 Eigenvalues --- 0.39329 0.40967 0.41646 0.42501 0.42941 Eigenvalues --- 0.43310 0.43955 0.46105 0.46224 0.46944 Eigenvalues --- 0.47150 0.47438 0.47605 0.48213 0.48331 Eigenvalues --- 0.48830 0.49333 0.50561 0.52363 0.53070 Eigenvalues --- 0.53240 0.53785 0.54880 0.55848 0.60354 Eigenvalues --- 0.63694 0.68191 1.28851 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-9.19433598D-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= 2.08598409D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002167 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 -0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 -0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 -0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 -0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 -0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 -0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 -0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 -0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 -0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 -0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 -0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 -0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 -0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 -0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 -0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 -0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 -0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 -0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85595 -0.00000 0.00000 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-0.01043 D103 -0.00195 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D104 3.13706 -0.00000 0.00000 -0.00000 -0.00000 3.13706 D105 0.02911 -0.00000 0.00000 -0.00000 -0.00000 0.02911 D106 -3.13400 -0.00000 0.00000 -0.00000 -0.00000 -3.13400 D107 -3.11849 -0.00000 0.00000 0.00000 0.00000 -3.11849 D108 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D109 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D110 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D111 0.00276 0.00000 0.00000 -0.00000 -0.00000 0.00276 D112 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D113 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13831 D114 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 D115 0.00455 0.00000 0.00000 0.00000 0.00000 0.00455 D116 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D117 -0.00481 0.00000 0.00000 0.00000 0.00000 -0.00481 D118 3.13356 0.00000 0.00000 -0.00000 -0.00000 3.13356 D119 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12212 -0.00000 0.00000 -0.00000 -0.00000 3.12212 D122 0.00185 -0.00000 0.00000 -0.00000 -0.00000 0.00185 D123 -0.01631 -0.00000 0.00000 -0.00000 -0.00000 -0.01631 D124 -3.13658 -0.00000 0.00000 -0.00000 -0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-5.281687D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901833 8.101486 6.704205 2 9 0 -1.704630 11.027355 3.033237 3 9 0 2.317934 9.179448 -0.077766 4 8 0 1.178731 8.316913 4.486454 5 7 0 1.080387 11.284866 4.982751 6 7 0 2.362975 11.070296 5.339875 7 7 0 2.165359 13.019819 4.214708 8 7 0 -0.479052 7.325821 6.511559 9 7 0 3.573582 4.012748 12.031488 10 6 0 2.969487 12.137825 4.858368 11 6 0 0.983817 12.443676 4.310758 12 6 0 0.046617 10.313050 5.239231 13 6 0 0.063800 9.133623 4.237089 14 6 0 -1.256561 8.316968 4.394167 15 6 0 -1.258377 7.086937 3.485869 16 6 0 -1.425890 7.893478 5.822666 17 6 0 -2.170075 7.374671 8.070932 18 6 0 -0.876428 7.028215 7.795200 19 6 0 2.818871 4.523969 11.315283 20 6 0 0.069651 6.386335 8.713029 21 6 0 -0.205978 6.278609 10.080091 22 6 0 0.689052 5.667162 10.935963 23 6 0 1.889057 5.153204 10.434082 24 6 0 2.177844 5.258742 9.070984 25 6 0 1.273016 5.869910 8.223211 26 6 0 0.190199 9.631058 2.809689 27 6 0 1.219921 9.176786 1.992227 28 6 0 1.314266 9.633883 0.690923 29 6 0 0.417208 10.536733 0.151823 30 6 0 -0.612059 11.000280 0.959346 31 6 0 -0.703514 10.541394 2.257948 32 1 0 4.029037 12.287964 4.982888 33 1 0 0.047244 12.817217 3.931552 34 1 0 1.001548 7.861364 5.326695 35 1 0 -2.084778 8.971386 4.123431 36 1 0 -2.727145 7.231310 8.980378 37 1 0 -1.121305 6.686823 10.484322 38 1 0 0.469777 5.590361 11.990853 39 1 0 3.104846 4.860901 8.684471 40 1 0 1.489995 5.946551 7.168343 41 1 0 1.939331 8.473087 2.379001 42 1 0 0.526713 10.869000 -0.869543 43 1 0 -1.338843 11.711813 0.596611 44 1 0 -0.907944 10.830793 5.206120 45 1 0 0.197113 9.919351 6.241630 46 1 0 -0.405997 6.452277 3.720480 47 1 0 -2.172313 6.512825 3.626473 48 1 0 -1.194013 7.384730 2.440862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844585 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649282 4.215698 4.782662 0.000000 5 N 5.381020 3.409287 5.618998 3.010768 0.000000 6 N 6.196243 4.676305 5.738306 3.116388 1.348558 7 N 7.487592 4.510277 5.761688 4.812962 2.185662 8 N 2.551202 5.225143 7.394475 2.798492 4.521408 9 N 9.328918 12.571108 13.225183 9.010477 10.429977 10 C 7.360132 5.139224 5.791540 4.236094 2.076466 11 C 6.299323 3.296327 5.629760 4.135098 1.343035 12 C 3.966172 2.905771 5.891891 2.415143 1.441834 13 C 3.993362 2.857066 4.868387 1.404375 2.493453 14 C 2.844227 3.065794 5.789566 2.437040 3.823110 15 C 3.753391 3.991355 5.465171 2.907491 5.033197 16 C 1.731700 4.204734 7.105282 2.957839 4.299812 17 C 1.712212 6.239961 9.476324 4.995078 5.949116 18 C 2.538590 6.273382 8.764436 4.102709 5.464253 19 C 8.172339 11.460732 12.317710 7.981816 9.425126 20 C 3.975781 7.546335 9.493910 4.777146 6.239564 21 C 4.689042 8.628713 10.861264 6.112354 7.259491 22 C 6.060377 9.844514 11.674401 6.989788 8.194661 23 C 6.749591 10.109043 11.264702 6.774061 8.244285 24 C 6.283785 9.208957 9.954456 5.600764 7.364254 25 C 4.971586 7.899458 8.997283 4.467669 6.313433 26 C 5.202644 2.364317 3.615052 2.348556 2.872231 27 C 6.351997 3.614043 2.343183 2.638607 3.661517 28 C 7.502219 4.067178 1.343407 4.019805 4.604371 29 C 7.738228 3.611850 2.346847 4.929152 4.933292 30 C 6.830042 2.344242 3.602206 4.779945 4.374146 31 C 5.527654 1.356269 4.054578 3.668433 3.340600 32 H 8.278072 6.185889 6.180693 4.913241 3.114602 33 H 6.214723 2.660759 5.870607 4.673427 2.126148 34 H 4.146272 4.754666 5.716504 0.972072 3.441638 35 H 2.843361 2.357974 6.089106 3.348225 4.013588 36 H 2.443090 7.129094 10.549789 6.052252 6.849061 37 H 4.411444 8.642867 11.384167 6.627351 7.500449 38 H 6.754416 10.701767 12.725910 8.015778 9.050619 39 H 7.106548 9.648454 9.800300 5.768647 7.685602 40 H 4.913992 7.288299 7.977669 3.592775 5.782923 41 H 6.502488 4.497863 2.584180 2.245944 3.927264 42 H 8.762176 4.498407 2.586498 5.968667 5.893119 43 H 7.264991 2.557231 4.498852 5.744075 5.027243 44 H 3.697157 2.322663 6.407236 3.345403 2.051715 45 H 3.622440 3.890769 6.706720 2.571385 2.056593 46 H 4.225127 4.805215 5.411463 2.564166 5.211197 47 H 3.539558 4.577296 6.402702 3.901769 5.932278 48 H 4.648277 3.725635 4.679559 3.268536 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844693 6.685061 0.000000 9 N 9.800625 12.008850 7.607228 0.000000 10 C 1.318834 1.356036 6.146612 10.855204 0.000000 11 C 2.201665 1.318032 5.759856 11.721651 2.082381 12 C 2.439070 3.586825 3.289177 9.913024 3.466703 13 C 3.202037 4.418096 2.955681 9.964667 4.225427 14 C 4.645021 5.818810 2.463786 10.009259 5.716110 15 C 5.693739 6.888560 3.133562 10.287179 6.728302 16 C 4.967973 6.462350 1.301273 8.865905 6.185765 17 C 6.454832 8.095317 2.300780 7.744555 7.708651 18 C 5.732431 7.613915 1.376304 6.844105 7.037340 19 C 8.875119 11.091650 6.465481 1.159261 9.984249 20 C 6.211038 8.284322 2.455642 5.378069 7.506470 21 C 7.213143 9.244992 3.729027 4.819456 8.466427 22 C 7.956889 10.070567 4.867337 3.501110 9.165534 23 C 7.822245 10.031978 5.070937 2.586498 9.002269 24 C 6.908662 9.155211 4.228779 3.502166 8.105221 25 C 6.045300 8.245336 2.849416 4.821269 7.313476 26 C 3.632382 4.166418 4.412012 11.316107 4.266780 27 C 4.012318 4.538962 5.170778 11.532293 4.476997 28 C 4.977531 4.960441 6.513289 12.857296 5.135862 29 C 5.566558 5.072354 7.180493 13.915873 5.588308 30 C 5.295730 4.731804 6.659310 13.745455 5.415151 31 C 4.379654 4.266372 5.336994 12.507553 4.775114 32 H 2.094259 2.144530 6.876231 10.879770 1.077355 33 H 3.224549 2.146541 6.090062 12.472478 3.140075 34 H 3.485814 5.403760 1.970504 8.147481 4.730774 35 H 5.066326 5.870418 3.315025 10.915242 6.009331 36 H 7.341689 8.952935 3.340348 7.705036 8.574175 37 H 7.603972 9.498267 4.074759 5.620175 8.837384 38 H 8.823230 10.887620 5.825355 3.481972 9.999508 39 H 7.091775 9.350366 4.862274 3.484480 8.222591 40 H 5.509823 7.694881 2.492168 5.633037 6.771762 41 H 3.961280 4.908531 4.923701 10.758063 4.542993 42 H 6.478368 5.758541 8.249021 14.924082 6.355001 43 H 6.050912 5.203934 7.413687 14.634340 6.075011 44 H 3.282402 3.901272 3.764698 10.637456 4.106548 45 H 2.613196 4.194676 2.693782 8.933699 3.810655 46 H 5.622788 7.070271 2.925498 9.532114 6.709258 47 H 6.653955 7.842346 3.442646 10.483796 7.719864 48 H 5.885561 6.796038 4.133426 11.228550 6.765425 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436322 1.547783 0.000000 14 C 4.696378 2.529180 1.560433 0.000000 15 C 5.865367 3.896805 2.549785 1.529047 0.000000 16 C 5.366270 2.891886 2.504234 1.499542 2.477739 17 C 7.055548 4.643956 4.773098 3.903977 4.683672 18 C 6.702914 4.263230 4.239920 3.656831 4.326622 19 C 10.730915 8.838397 8.884827 8.882446 9.191978 20 C 7.543677 5.242795 5.251824 4.913120 5.438538 21 C 8.526949 6.306699 6.508806 6.130935 6.726417 22 C 9.481633 7.379008 7.568501 7.321338 7.830207 23 C 9.563762 7.550171 7.588019 7.508988 7.869137 24 C 8.701077 6.691076 6.546024 6.559002 6.807600 25 C 7.655411 5.490873 5.291804 5.200811 5.507405 26 C 3.285401 2.527529 1.516868 2.516052 3.004687 27 C 4.012967 3.634663 2.525448 3.555499 3.569370 28 C 4.594272 4.770252 3.793312 4.696534 4.573527 29 C 4.610230 5.105790 4.333937 5.072114 5.081786 30 C 3.982735 4.384467 3.832074 4.406080 4.702691 31 C 3.267995 3.082675 2.547075 3.133268 3.707957 32 H 3.122399 4.452602 5.121444 6.637240 7.566273 33 H 1.077265 2.825045 3.696281 4.708095 5.894013 34 H 4.693615 2.632548 1.919702 2.485205 3.015898 35 H 4.637690 2.754618 2.157690 1.089726 2.154199 36 H 7.921196 5.584538 5.822968 4.937065 5.689267 37 H 8.699758 6.482635 6.813166 6.306002 7.011221 38 H 10.306115 8.250288 8.534657 8.253742 8.806872 39 H 9.007031 7.137813 6.876287 7.026591 7.142717 40 H 7.115803 4.987096 4.558916 4.567111 4.734410 41 H 4.517773 3.892139 2.721474 3.781401 3.656762 42 H 5.433606 6.152779 5.413272 6.115519 6.038226 43 H 4.441313 5.042812 4.676275 5.094425 5.453784 44 H 2.642314 1.086435 2.182589 2.664605 4.135036 45 H 3.274047 1.087406 2.157157 2.844982 4.211323 46 H 6.178744 4.173372 2.770778 2.157402 1.088295 47 H 6.753103 4.686827 3.498805 2.163998 1.088418 48 H 5.816562 4.236165 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598629 5.684846 0.000000 20 C 3.586408 2.530903 1.466113 4.218808 0.000000 21 C 4.713985 3.015916 2.496426 3.708662 1.398726 22 C 5.964501 4.393017 3.763986 2.446815 2.417086 23 C 6.305802 5.195763 4.257614 1.427237 2.791572 24 C 5.520897 4.937779 3.753297 2.446974 2.417452 25 C 4.140234 3.760635 2.478906 3.709735 1.398107 26 C 3.835226 6.192161 5.724317 10.263401 6.737372 27 C 4.829023 7.189601 6.533417 10.541571 7.367423 28 C 6.072252 8.468129 7.877778 11.884951 8.743558 29 C 6.522443 8.910946 8.509077 12.905198 9.520548 30 C 5.828072 8.133088 7.910505 12.686974 9.048360 31 C 4.498945 6.780098 6.559992 11.430307 7.715593 32 H 7.054995 8.491493 7.722541 10.091746 8.026201 33 H 5.476280 7.188343 7.020932 11.444622 8.013693 34 H 2.477797 4.222192 3.211611 7.092535 3.809383 35 H 2.117408 4.259054 4.326420 9.774867 5.691086 36 H 3.478919 1.076091 2.207045 6.598467 2.933859 37 H 4.824918 2.719836 2.721745 4.570932 2.155494 38 H 6.851600 5.051570 4.634997 2.666802 3.396734 39 H 6.157436 5.875395 4.619372 2.667672 3.397083 40 H 3.755497 4.031167 2.676361 4.581131 2.144024 41 H 4.849690 7.105760 6.273067 9.809499 6.926048 42 H 7.579713 9.970712 9.581138 13.927792 10.589092 43 H 6.472936 8.681429 8.600557 13.558820 9.809220 44 H 3.045688 4.663143 4.600427 9.538714 5.745199 45 H 2.629417 3.927509 3.453222 7.856572 4.313498 46 H 2.745255 4.784267 4.142022 8.473440 5.015589 47 H 2.699373 4.527251 4.395819 9.380046 5.560166 48 H 3.427709 5.714061 5.375584 10.150987 6.475625 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015898 9.055256 9.003814 7.891242 6.680191 27 C 8.708971 9.622355 9.375600 8.147239 7.054319 28 C 10.085905 11.003936 10.739461 9.492789 8.420484 29 C 10.820836 11.835721 11.699298 10.512301 9.362636 30 C 10.278476 11.387183 11.411157 10.322185 9.090541 31 C 8.922153 10.050141 10.129324 9.089891 7.830313 32 H 8.945903 9.509449 9.230375 8.339629 7.699790 33 H 8.978979 10.029805 10.218233 9.385296 8.257478 34 H 5.153446 6.031257 5.848693 4.709248 3.525534 35 H 6.801671 8.063661 8.378198 7.512121 6.140206 36 H 2.910892 4.235715 5.266983 5.287547 4.292785 37 H 1.080678 2.126284 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862539 3.399314 2.150516 1.080279 2.141602 40 H 3.385980 3.861934 3.384332 2.136881 1.079676 41 H 8.290047 9.091646 8.712548 7.427755 6.432363 42 H 11.895504 12.901762 12.739633 11.533227 10.403175 43 H 10.988151 12.147113 12.256040 11.217139 9.955634 44 H 6.706022 7.876839 8.209131 7.450304 6.202402 45 H 5.305778 6.352943 6.569284 5.800847 4.634890 46 H 6.365125 7.340214 7.212996 6.060417 4.840746 47 H 6.750593 7.895011 8.042813 7.080910 5.780452 48 H 7.781872 8.869201 8.853056 7.736134 6.466566 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380329 32 H 5.149624 5.149235 5.730191 6.281027 6.275890 33 H 3.380920 4.288227 4.715998 4.429879 3.545413 34 H 3.182047 3.591198 4.972926 5.854772 5.615181 35 H 2.708617 3.937672 4.875912 4.948123 4.036923 36 H 7.235129 8.258237 9.529975 9.937614 9.111295 37 H 8.323975 9.154067 10.513222 11.133255 10.468545 38 H 10.034897 10.648835 12.031277 12.830899 12.334169 39 H 8.109416 8.183272 9.480735 10.594553 10.544426 40 H 5.853454 6.107335 7.455485 8.452940 8.277104 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896232 4.194360 5.172795 5.233394 4.260442 45 H 3.444035 4.433392 5.669203 6.124977 5.452127 46 H 3.360006 3.612952 4.718065 5.485960 5.324533 47 H 3.996496 4.612451 5.524011 5.913599 5.448414 48 H 2.664219 3.039707 3.796372 4.215549 3.950413 31 32 33 34 35 31 C 0.000000 32 H 5.733485 0.000000 33 H 2.923005 4.152120 0.000000 34 H 4.416674 5.373888 5.236182 0.000000 35 H 2.802293 7.008359 4.401449 3.493623 0.000000 36 H 7.761625 9.337862 8.024353 5.258281 5.199080 37 H 9.094257 9.389600 9.049091 5.699752 6.827038 38 H 10.982658 10.326557 10.833204 7.060540 8.936073 39 H 9.384658 8.349677 9.759208 4.970040 8.039364 40 H 7.073617 7.171922 7.730744 2.701251 5.585707 41 H 3.358151 5.069555 4.986169 3.153180 4.414158 42 H 3.376682 6.966397 5.203456 6.903964 5.945638 43 H 2.129215 6.955969 3.776901 6.532769 4.528224 44 H 2.969387 5.152374 2.546132 3.532451 2.452458 45 H 4.131318 4.677435 3.708982 2.391554 3.254602 46 H 4.352976 7.437637 6.384547 2.558640 3.053945 47 H 4.501067 8.581890 6.690655 3.844829 2.509811 48 H 3.199778 7.601569 5.768431 3.657281 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266503 0.000000 38 H 4.687854 2.450184 0.000000 39 H 6.302263 4.943057 4.290438 0.000000 40 H 4.766377 4.285162 4.942096 2.466784 0.000000 41 H 8.179010 8.846156 10.141864 7.359706 5.433515 42 H 10.992786 12.211341 13.901693 11.576840 9.474494 43 H 9.606760 11.093452 13.060322 11.493251 9.188483 44 H 5.523658 6.713973 8.682905 7.990058 5.784138 45 H 4.824686 5.494353 7.201949 6.325370 4.279426 46 H 5.801823 6.805603 8.361156 6.284879 3.967153 47 H 5.430318 6.940100 8.820114 7.494038 5.126208 48 H 6.718579 8.074009 9.858513 7.989528 5.623285 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653854 6.242866 4.712689 0.000000 45 H 4.477377 7.181870 6.118685 1.767529 0.000000 46 H 3.373990 6.437834 6.188010 4.650858 4.329035 47 H 4.722757 6.817270 6.074883 4.768517 4.904859 48 H 3.317558 5.104882 4.705941 4.427622 4.775497 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390045 0.0703933 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4046059970 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3647608455 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000013 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2015. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2387 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2015. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2728 373. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000067 0.000004332 0.000001508 2 9 0.000002399 0.000003546 0.000001637 3 9 -0.000001757 -0.000001438 -0.000000809 4 8 -0.000000710 -0.000000980 -0.000000475 5 7 0.000003720 -0.000001007 0.000000355 6 7 0.000003523 -0.000002811 -0.000000324 7 7 0.000005942 -0.000002266 0.000000251 8 7 -0.000001291 0.000000969 0.000000033 9 7 -0.000003359 -0.000006237 -0.000002816 10 6 0.000004847 -0.000003619 -0.000000401 11 6 0.000005034 -0.000000758 0.000000711 12 6 0.000002485 0.000000471 0.000000587 13 6 0.000000138 0.000000755 0.000000289 14 6 -0.000000773 0.000002571 0.000000692 15 6 -0.000003022 0.000002804 0.000000429 16 6 -0.000000536 0.000002311 0.000000821 17 6 -0.000000440 0.000002906 0.000000949 18 6 -0.000000947 0.000001182 0.000000086 19 6 -0.000002578 -0.000005232 -0.000001991 20 6 -0.000001458 -0.000000473 -0.000000408 21 6 -0.000000984 -0.000000412 -0.000000316 22 6 -0.000001565 -0.000001869 -0.000000886 23 6 -0.000002459 -0.000003449 -0.000001673 24 6 -0.000002890 -0.000003506 -0.000001848 25 6 -0.000002472 -0.000002009 -0.000001164 26 6 0.000000339 0.000000831 0.000000396 27 6 -0.000000723 -0.000000416 -0.000000268 28 6 -0.000000786 -0.000000154 -0.000000191 29 6 0.000000338 0.000001205 0.000000455 30 6 0.000001352 0.000002506 0.000001089 31 6 0.000001271 0.000002357 0.000001008 32 1 0.000005152 -0.000005161 -0.000000850 33 1 0.000005372 0.000000853 0.000001227 34 1 -0.000001026 -0.000000939 -0.000000485 35 1 -0.000000026 0.000003806 0.000001290 36 1 -0.000000147 0.000003489 0.000001166 37 1 -0.000000185 0.000000753 0.000000244 38 1 -0.000001019 -0.000001896 -0.000000782 39 1 -0.000003624 -0.000004769 -0.000002272 40 1 -0.000002835 -0.000002061 -0.000001197 41 1 -0.000001579 -0.000001510 -0.000000795 42 1 0.000000267 0.000001335 0.000000511 43 1 0.000002190 0.000003636 0.000001634 44 1 0.000003177 0.000001856 0.000001192 45 1 0.000002391 -0.000000013 0.000000404 46 1 -0.000003809 0.000001507 -0.000000164 47 1 -0.000003774 0.000004051 0.000000712 48 1 -0.000003098 0.000002951 0.000000439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006237 RMS 0.000002235 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 0.000000058 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 18 106 DE= 2.59D-11 DEPred=-5.28D-12 R=-4.91D+00 Trust test=-4.91D+00 RLast= 5.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 Eigenvalues --- 0.00183 0.00239 0.00302 0.00361 0.00621 Eigenvalues --- 0.00909 0.01143 0.01394 0.01690 0.01791 Eigenvalues --- 0.01837 0.01892 0.01927 0.02110 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02239 0.02243 Eigenvalues --- 0.02249 0.02257 0.02269 0.02281 0.02291 Eigenvalues --- 0.02299 0.02311 0.02322 0.02327 0.02542 Eigenvalues --- 0.02655 0.02752 0.03000 0.03906 0.04638 Eigenvalues --- 0.04999 0.05179 0.05347 0.05476 0.05624 Eigenvalues --- 0.05703 0.05884 0.06148 0.06510 0.06917 Eigenvalues --- 0.07544 0.08156 0.08386 0.09624 0.12867 Eigenvalues --- 0.15421 0.15584 0.15893 0.15910 0.15988 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16011 Eigenvalues --- 0.16055 0.16082 0.16225 0.16985 0.17395 Eigenvalues --- 0.19003 0.19376 0.20967 0.22052 0.22161 Eigenvalues --- 0.22889 0.22927 0.23234 0.23932 0.23944 Eigenvalues --- 0.24406 0.24624 0.24790 0.24989 0.25009 Eigenvalues --- 0.25358 0.25603 0.25827 0.26235 0.27228 Eigenvalues --- 0.29511 0.29977 0.30977 0.31764 0.32217 Eigenvalues --- 0.33559 0.34639 0.34943 0.34990 0.35061 Eigenvalues --- 0.35161 0.35260 0.35390 0.35844 0.35945 Eigenvalues --- 0.35957 0.35989 0.36024 0.36107 0.36160 Eigenvalues --- 0.36406 0.36486 0.36635 0.37033 0.38625 Eigenvalues --- 0.39314 0.40974 0.41735 0.42520 0.42939 Eigenvalues --- 0.43358 0.43967 0.46092 0.46211 0.46940 Eigenvalues --- 0.47176 0.47464 0.47608 0.48235 0.48343 Eigenvalues --- 0.48830 0.49355 0.50624 0.52298 0.53046 Eigenvalues --- 0.53233 0.53786 0.54892 0.55841 0.60357 Eigenvalues --- 0.63790 0.68349 1.28950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-8.28839219D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.82506511D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007824 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 -0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65388 R6 1.83695 0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 -0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 -0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 -0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 -0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 -0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 -0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 -0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05307 0.00000 0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 -0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 -0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 -0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 -0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 -0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 -0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 -0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 -0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 -0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85596 -0.00000 0.00000 -0.00000 -0.00000 1.85595 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12652 -0.00000 0.00000 0.00000 0.00000 2.12652 A5 2.23828 0.00000 0.00000 0.00000 0.00000 2.23828 A6 1.78433 0.00000 0.00000 0.00000 0.00000 1.78433 A7 1.78512 -0.00000 0.00000 0.00000 0.00000 1.78512 A8 1.95843 -0.00000 0.00000 0.00000 0.00000 1.95843 A9 2.01205 0.00000 0.00000 -0.00000 -0.00000 2.01205 A10 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A11 2.15007 -0.00000 0.00000 0.00000 0.00000 2.15007 A12 1.92748 0.00000 0.00000 -0.00000 -0.00000 1.92748 A13 2.13866 0.00000 0.00000 0.00000 0.00000 2.13866 A14 2.21698 -0.00000 0.00000 -0.00000 -0.00000 2.21698 A15 1.97194 -0.00000 0.00000 -0.00000 -0.00000 1.97194 A16 1.87898 0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.88470 0.00000 0.00000 0.00000 0.00000 1.88470 A18 1.93174 0.00000 0.00000 -0.00000 -0.00000 1.93174 A19 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A20 1.89888 -0.00000 0.00000 -0.00000 -0.00000 1.89888 A21 1.91452 -0.00000 0.00000 0.00000 0.00000 1.91452 A22 1.92787 -0.00000 0.00000 -0.00000 -0.00000 1.92787 A23 1.86674 0.00000 0.00000 -0.00000 -0.00000 1.86674 A24 1.90099 0.00000 0.00000 0.00000 0.00000 1.90100 A25 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A26 1.91438 -0.00000 0.00000 -0.00000 -0.00000 1.91438 A27 1.94144 -0.00000 0.00000 0.00000 0.00000 1.94144 A28 1.91691 0.00000 0.00000 0.00000 0.00000 1.91691 A29 1.87947 0.00000 0.00000 -0.00000 -0.00000 1.87947 A30 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A31 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A32 1.89700 -0.00000 0.00000 -0.00000 -0.00000 1.89700 A33 1.91786 -0.00000 0.00000 -0.00000 -0.00000 1.91786 A34 1.92685 -0.00000 0.00000 0.00000 0.00000 1.92685 A35 1.92851 0.00000 0.00000 -0.00000 -0.00000 1.92851 A36 1.89886 0.00000 0.00000 0.00000 0.00000 1.89886 A37 1.89673 -0.00000 0.00000 0.00000 0.00000 1.89673 A38 1.89439 -0.00000 0.00000 -0.00000 -0.00000 1.89439 A39 1.98566 0.00000 0.00000 -0.00000 -0.00000 1.98566 A40 2.14989 -0.00000 0.00000 -0.00000 -0.00000 2.14988 A41 2.14761 -0.00000 0.00000 0.00000 0.00000 2.14761 A42 1.92937 -0.00000 0.00000 0.00000 0.00000 1.92937 A43 2.10589 0.00000 0.00000 -0.00000 -0.00000 2.10588 A44 2.24779 0.00000 0.00000 0.00000 0.00000 2.24780 A45 1.98937 0.00000 0.00000 -0.00000 -0.00000 1.98937 A46 2.08545 -0.00000 0.00000 0.00000 0.00000 2.08545 A47 2.20833 0.00000 0.00000 0.00000 0.00000 2.20833 A48 2.11579 0.00000 0.00000 0.00000 0.00000 2.11579 A49 2.09186 -0.00000 0.00000 0.00000 0.00000 2.09186 A50 2.07553 0.00000 0.00000 -0.00000 -0.00000 2.07553 A51 2.10838 0.00000 0.00000 0.00000 0.00000 2.10838 A52 2.09833 0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07639 -0.00000 0.00000 -0.00000 -0.00000 2.07639 A54 2.09019 -0.00000 0.00000 0.00000 0.00000 2.09019 A55 2.10031 0.00000 0.00000 -0.00000 -0.00000 2.10031 A56 2.09266 -0.00000 0.00000 -0.00000 -0.00000 2.09266 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A59 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A60 2.09020 -0.00000 0.00000 0.00000 0.00000 2.09020 A61 2.09272 -0.00000 0.00000 0.00000 0.00000 2.09272 A62 2.10026 0.00000 0.00000 -0.00000 -0.00000 2.10026 A63 2.10810 0.00000 0.00000 0.00000 0.00000 2.10810 A64 2.08179 -0.00000 0.00000 0.00000 0.00000 2.08180 A65 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A66 2.10319 -0.00000 0.00000 -0.00000 -0.00000 2.10319 A67 2.13501 0.00000 0.00000 0.00000 0.00000 2.13501 A68 2.04497 0.00000 0.00000 0.00000 0.00000 2.04497 A69 2.08945 -0.00000 0.00000 0.00000 0.00000 2.08945 A70 2.09013 0.00000 0.00000 0.00000 0.00000 2.09013 A71 2.10361 0.00000 0.00000 -0.00000 -0.00000 2.10361 A72 2.06888 -0.00000 0.00000 0.00000 0.00000 2.06888 A73 2.07449 -0.00000 0.00000 0.00000 0.00000 2.07449 A74 2.13982 0.00000 0.00000 -0.00000 -0.00000 2.13982 A75 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 A76 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A77 2.12099 -0.00000 0.00000 -0.00000 -0.00000 2.12099 A78 2.07770 0.00000 0.00000 -0.00000 -0.00000 2.07770 A79 2.12204 0.00000 0.00000 -0.00000 -0.00000 2.12204 A80 2.08344 -0.00000 0.00000 0.00000 0.00000 2.08344 A81 2.07417 0.00000 0.00000 -0.00000 -0.00000 2.07417 A82 2.05734 0.00000 0.00000 0.00000 0.00000 2.05734 A83 2.15148 -0.00000 0.00000 -0.00000 -0.00000 2.15148 A84 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 D1 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D2 3.13329 -0.00000 0.00000 -0.00002 -0.00002 3.13327 D3 0.00539 0.00000 0.00000 0.00000 0.00000 0.00539 D4 -3.11981 0.00000 0.00000 -0.00001 -0.00001 -3.11981 D5 1.23305 0.00000 0.00000 -0.00002 -0.00002 1.23304 D6 -0.86259 -0.00000 0.00000 -0.00002 -0.00002 -0.86261 D7 -2.94505 0.00000 0.00000 -0.00002 -0.00002 -2.94507 D8 0.00640 -0.00000 0.00000 0.00000 0.00000 0.00640 D9 3.07635 -0.00000 0.00000 0.00000 0.00000 3.07635 D10 -0.00823 0.00000 0.00000 -0.00000 -0.00000 -0.00823 D11 -3.13780 0.00000 0.00000 0.00000 0.00000 -3.13780 D12 -3.07232 0.00000 0.00000 -0.00000 -0.00000 -3.07232 D13 0.08129 0.00000 0.00000 0.00000 0.00000 0.08130 D14 -1.35647 0.00000 0.00000 0.00001 0.00001 -1.35646 D15 2.78833 0.00000 0.00000 0.00001 0.00001 2.78835 D16 0.74080 -0.00000 0.00000 0.00001 0.00001 0.74082 D17 1.69924 -0.00000 0.00000 0.00001 0.00001 1.69925 D18 -0.43914 -0.00000 0.00000 0.00001 0.00001 -0.43913 D19 -2.48667 -0.00000 0.00000 0.00001 0.00001 -2.48666 D20 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D21 3.13065 0.00000 0.00000 0.00000 0.00000 3.13065 D22 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D23 -3.13520 -0.00000 0.00000 -0.00000 -0.00000 -3.13520 D24 0.00601 -0.00000 0.00000 0.00000 0.00000 0.00601 D25 3.13490 0.00000 0.00000 -0.00000 -0.00000 3.13490 D26 -0.00604 0.00000 0.00000 0.00000 0.00000 -0.00604 D27 -3.13898 0.00000 0.00000 0.00002 0.00002 -3.13896 D28 0.01043 0.00000 0.00000 -0.00000 -0.00000 0.01043 D29 -3.13912 -0.00000 0.00000 0.00000 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-1.01969 D48 0.08295 0.00000 0.00000 0.00000 0.00000 0.08295 D49 -3.06485 -0.00000 0.00000 0.00000 0.00000 -3.06485 D50 2.17209 -0.00000 0.00000 0.00000 0.00000 2.17210 D51 -0.97570 -0.00000 0.00000 0.00000 0.00000 -0.97570 D52 -2.00820 0.00000 0.00000 0.00000 0.00000 -2.00819 D53 1.12719 0.00000 0.00000 0.00000 0.00000 1.12720 D54 1.01962 0.00000 0.00000 -0.00001 -0.00001 1.01961 D55 3.11412 0.00000 0.00000 -0.00001 -0.00001 3.11411 D56 -1.07329 0.00000 0.00000 -0.00001 -0.00001 -1.07330 D57 -1.10581 -0.00000 0.00000 -0.00002 -0.00002 -1.10582 D58 0.98870 -0.00000 0.00000 -0.00001 -0.00001 0.98868 D59 3.08448 -0.00000 0.00000 -0.00002 -0.00002 3.08446 D60 3.09546 0.00000 0.00000 -0.00001 -0.00001 3.09545 D61 -1.09322 0.00000 0.00000 -0.00001 -0.00001 -1.09323 D62 1.00256 0.00000 0.00000 -0.00001 -0.00001 1.00254 D63 2.29886 0.00000 0.00000 0.00006 0.00006 2.29892 D64 -0.85220 0.00000 0.00000 0.00004 0.00004 -0.85216 D65 -1.84431 0.00000 0.00000 0.00006 0.00006 -1.84425 D66 1.28782 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-0.01043 D103 -0.00195 -0.00000 0.00000 0.00000 0.00000 -0.00195 D104 3.13706 0.00000 0.00000 0.00000 0.00000 3.13706 D105 0.02911 0.00000 0.00000 -0.00000 -0.00000 0.02911 D106 -3.13400 0.00000 0.00000 0.00000 0.00000 -3.13400 D107 -3.11849 0.00000 0.00000 -0.00000 -0.00000 -3.11849 D108 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D109 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D110 -0.00111 0.00000 0.00000 -0.00000 -0.00000 -0.00111 D111 0.00276 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D112 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D113 -3.13831 -0.00000 0.00000 -0.00000 -0.00000 -3.13831 D114 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00169 D115 0.00455 -0.00000 0.00000 0.00000 0.00000 0.00455 D116 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D117 -0.00481 -0.00000 0.00000 -0.00000 -0.00000 -0.00481 D118 3.13356 -0.00000 0.00000 -0.00000 -0.00000 3.13356 D119 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D120 -0.00300 -0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12212 0.00000 0.00000 0.00000 0.00000 3.12212 D122 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D123 -0.01631 -0.00000 0.00000 0.00000 0.00000 -0.01631 D124 -3.13658 0.00000 0.00000 0.00000 0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000481 0.000006 NO RMS Displacement 0.000078 0.000004 NO Predicted change in Energy=-5.545195D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901860 8.101433 6.704192 2 9 0 -1.704609 11.027387 3.033261 3 9 0 2.317888 9.179414 -0.077791 4 8 0 1.178719 8.316889 4.486438 5 7 0 1.080428 11.284843 4.982742 6 7 0 2.363020 11.070247 5.339837 7 7 0 2.165416 13.019785 4.214694 8 7 0 -0.479054 7.325843 6.511569 9 7 0 3.573605 4.012823 12.031518 10 6 0 2.969542 12.137770 4.858329 11 6 0 0.983865 12.443663 4.310763 12 6 0 0.046647 10.313044 5.239233 13 6 0 0.063799 9.133618 4.237088 14 6 0 -1.256573 8.316985 4.394175 15 6 0 -1.258421 7.086962 3.485866 16 6 0 -1.425898 7.893484 5.822672 17 6 0 -2.170102 7.374615 8.070917 18 6 0 -0.876440 7.028202 7.795199 19 6 0 2.818887 4.524028 11.315308 20 6 0 0.069645 6.386336 8.713033 21 6 0 -0.206045 6.278495 10.080074 22 6 0 0.688992 5.667067 10.935953 23 6 0 1.889066 5.153242 10.434100 24 6 0 2.177913 5.258893 9.071024 25 6 0 1.273077 5.870041 8.223244 26 6 0 0.190192 9.631056 2.809688 27 6 0 1.219897 9.176767 1.992213 28 6 0 1.314237 9.633866 0.690910 29 6 0 0.417190 10.536734 0.151823 30 6 0 -0.612060 11.000298 0.959357 31 6 0 -0.703510 10.541411 2.257959 32 1 0 4.029097 12.287889 4.982828 33 1 0 0.047291 12.817225 3.931580 34 1 0 1.001542 7.861352 5.326687 35 1 0 -2.084782 8.971419 4.123454 36 1 0 -2.727183 7.231229 8.980353 37 1 0 -1.121429 6.686601 10.484287 38 1 0 0.469667 5.590177 11.990825 39 1 0 3.104968 4.861156 8.684532 40 1 0 1.490106 5.946767 7.168393 41 1 0 1.939298 8.473053 2.378978 42 1 0 0.526690 10.869002 -0.869544 43 1 0 -1.338834 11.711846 0.596633 44 1 0 -0.907907 10.830802 5.206134 45 1 0 0.197148 9.919341 6.241629 46 1 0 -0.406044 6.452291 3.720454 47 1 0 -2.172361 6.512859 3.626484 48 1 0 -1.194077 7.384764 2.440860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844621 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649298 4.215697 4.782660 0.000000 5 N 5.381089 3.409281 5.618997 3.010770 0.000000 6 N 6.196312 4.676295 5.738290 3.116383 1.348558 7 N 7.487662 4.510270 5.761695 4.812967 2.185662 8 N 2.551202 5.225136 7.394476 2.798488 4.521392 9 N 9.328921 12.571089 13.225197 9.010477 10.429931 10 C 7.360203 5.139213 5.791528 4.236093 2.076466 11 C 6.299391 3.296322 5.629772 4.135105 1.343035 12 C 3.966235 2.905770 5.891892 2.415144 1.441834 13 C 3.993387 2.857066 4.868387 1.404375 2.493453 14 C 2.844224 3.065795 5.789562 2.437039 3.823110 15 C 3.753353 3.991352 5.465162 2.907493 5.033196 16 C 1.731700 4.204741 7.105280 2.957840 4.299822 17 C 1.712212 6.239985 9.476328 4.995094 5.949173 18 C 2.538591 6.273389 8.764440 4.102718 5.464270 19 C 8.172341 11.460716 12.317724 7.981818 9.425087 20 C 3.975781 7.546333 9.493917 4.777152 6.239562 21 C 4.689040 8.628746 10.861298 6.112396 7.259568 22 C 6.060375 9.844536 11.674435 6.989823 8.194715 23 C 6.749594 10.109031 11.264715 6.774064 8.244255 24 C 6.283790 9.208913 9.954440 5.600728 7.364143 25 C 4.971592 7.899415 8.997264 4.467626 6.313323 26 C 5.202662 2.364317 3.615052 2.348555 2.872228 27 C 6.352005 3.614043 2.343183 2.638606 3.661516 28 C 7.502225 4.067178 1.343407 4.019804 4.604369 29 C 7.738238 3.611850 2.346847 4.929151 4.933288 30 C 6.830061 2.344243 3.602206 4.779945 4.374141 31 C 5.527678 1.356269 4.054578 3.668433 3.340594 32 H 8.278144 6.185876 6.180673 4.913237 3.114602 33 H 6.214786 2.660761 5.870633 4.673438 2.126149 34 H 4.146287 4.754664 5.716505 0.972072 3.441629 35 H 2.843361 2.357977 6.089106 3.348224 4.013585 36 H 2.443087 7.129122 10.549792 6.052271 6.849130 37 H 4.411440 8.642935 11.384222 6.627421 7.500601 38 H 6.754413 10.701808 12.725959 8.015831 9.050718 39 H 7.106554 9.648383 9.800262 5.768580 7.685426 40 H 4.914003 7.288224 7.977619 3.592676 5.782730 41 H 6.502491 4.497862 2.584180 2.245942 3.927265 42 H 8.762184 4.498407 2.586498 5.968666 5.893115 43 H 7.265013 2.557231 4.498852 5.744074 5.027237 44 H 3.697227 2.322662 6.407237 3.345404 2.051715 45 H 3.622513 3.890768 6.706721 2.571387 2.056594 46 H 4.225098 4.805206 5.411438 2.564162 5.211193 47 H 3.539494 4.577300 6.402695 3.901766 5.932277 48 H 4.648240 3.725625 4.679558 3.268548 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844678 6.685046 0.000000 9 N 9.800579 12.008793 7.607232 0.000000 10 C 1.318834 1.356036 6.146597 10.855151 0.000000 11 C 2.201665 1.318032 5.759840 11.721598 2.082381 12 C 2.439070 3.586825 3.289160 9.912989 3.466703 13 C 3.202031 4.418098 2.955674 9.964659 4.225424 14 C 4.645017 5.818810 2.463789 10.009268 5.716107 15 C 5.693734 6.888559 3.133585 10.287224 6.728298 16 C 4.967982 6.462360 1.301272 8.865908 6.185775 17 C 6.454897 8.095377 2.300780 7.744558 7.708717 18 C 5.732455 7.613933 1.376304 6.844108 7.037363 19 C 8.875081 11.091602 6.465484 1.159261 9.984205 20 C 6.211042 8.284320 2.455644 5.378071 7.506473 21 C 7.213240 9.245080 3.729035 4.819456 8.466527 22 C 7.956962 10.070631 4.867344 3.501111 9.165611 23 C 7.822218 10.031943 5.070940 2.586498 9.002238 24 C 6.908535 9.155083 4.228778 3.502167 8.105086 25 C 6.045176 8.245216 2.849413 4.821269 7.313349 26 C 3.632369 4.166418 4.412009 11.316102 4.266770 27 C 4.012303 4.538967 5.170777 11.532298 4.476987 28 C 4.977515 4.960445 6.513289 12.857303 5.135849 29 C 5.566541 5.072353 7.180491 13.915874 5.588293 30 C 5.295714 4.731799 6.659307 13.745448 5.415135 31 C 4.379639 4.266367 5.336990 12.507543 4.775101 32 H 2.094259 2.144530 6.876218 10.879716 1.077355 33 H 3.224549 2.146541 6.090046 12.472425 3.140075 34 H 3.485800 5.403754 1.970502 8.147481 4.730764 35 H 5.066321 5.870415 3.315024 10.915242 6.009327 36 H 7.341769 8.953011 3.340348 7.705042 8.574258 37 H 7.604151 9.498441 4.074772 5.620174 8.837573 38 H 8.823356 10.887739 5.825363 3.481972 9.999643 39 H 7.091564 9.350157 4.862269 3.484481 8.222365 40 H 5.509595 7.694671 2.492159 5.633036 6.771532 41 H 3.961268 4.908540 4.923701 10.758074 4.542988 42 H 6.478350 5.758539 8.249020 14.924084 6.354984 43 H 6.050897 5.203926 7.413684 14.634330 6.074995 44 H 3.282403 3.901271 3.764680 10.637418 4.106548 45 H 2.613201 4.194675 2.693761 8.933657 3.810658 46 H 5.622778 7.070266 2.925534 9.532177 6.709248 47 H 6.653950 7.842347 3.442666 10.483840 7.719860 48 H 5.885557 6.796039 4.133449 11.228602 6.765422 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436327 1.547783 0.000000 14 C 4.696380 2.529181 1.560432 0.000000 15 C 5.865368 3.896807 2.549785 1.529048 0.000000 16 C 5.366279 2.891895 2.504237 1.499542 2.477738 17 C 7.055602 4.644004 4.773117 3.903976 4.683652 18 C 6.702928 4.263243 4.239927 3.656833 4.326628 19 C 10.730870 8.838366 8.884821 8.882454 9.192020 20 C 7.543672 5.242790 5.251826 4.913125 5.438557 21 C 8.527024 6.306757 6.508843 6.130946 6.726418 22 C 9.481684 7.379046 7.568529 7.321349 7.830218 23 C 9.563727 7.550146 7.588014 7.508996 7.869174 24 C 8.700962 6.690991 6.545984 6.559004 6.807658 25 C 7.655302 5.490786 5.291761 5.200811 5.507461 26 C 3.285407 2.527529 1.516868 2.516050 3.004682 27 C 4.012977 3.634663 2.525448 3.555496 3.569362 28 C 4.594283 4.770252 3.793312 4.696532 4.573518 29 C 4.610236 5.105789 4.333937 5.072112 5.081777 30 C 3.982737 4.384467 3.832075 4.406080 4.702684 31 C 3.267996 3.082674 2.547075 3.133268 3.707951 32 H 3.122399 4.452602 5.121439 6.637235 7.566266 33 H 1.077265 2.825045 3.696291 4.708101 5.894019 34 H 4.693611 2.632539 1.919700 2.485209 3.015914 35 H 4.637688 2.754616 2.157688 1.089726 2.154198 36 H 7.921263 5.584594 5.822991 4.937062 5.689240 37 H 8.699910 6.482753 6.813234 6.306020 7.011202 38 H 10.306213 8.250359 8.534703 8.253756 8.806871 39 H 9.006849 7.137681 6.876220 7.026589 7.142793 40 H 7.115615 4.986943 4.558829 4.567107 4.734495 41 H 4.517786 3.892140 2.721473 3.781398 3.656755 42 H 5.433613 6.152779 5.413272 6.115518 6.038216 43 H 4.441312 5.042811 4.676275 5.094425 5.453777 44 H 2.642311 1.086435 2.182589 2.664605 4.135036 45 H 3.274045 1.087406 2.157158 2.844984 4.211328 46 H 6.178741 4.173371 2.770772 2.157402 1.088295 47 H 6.753106 4.686829 3.498804 2.163999 1.088418 48 H 5.816565 4.236167 2.804849 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716248 6.598631 5.684848 0.000000 20 C 3.586409 2.530904 1.466113 4.218811 0.000000 21 C 4.713990 3.015910 2.496426 3.708662 1.398727 22 C 5.964506 4.393014 3.763987 2.446815 2.417087 23 C 6.305805 5.195766 4.257617 1.427237 2.791574 24 C 5.520898 4.937786 3.753299 2.446975 2.417453 25 C 4.140233 3.760642 2.478908 3.709736 1.398107 26 C 3.835228 6.192176 5.724323 10.263398 6.737375 27 C 4.829022 7.189609 6.533422 10.541577 7.367428 28 C 6.072252 8.468136 7.877783 11.884959 8.743564 29 C 6.522444 8.910956 8.509083 12.905200 9.520552 30 C 5.828075 8.133102 7.910511 12.686969 9.048362 31 C 4.498949 6.780116 6.559998 11.430300 7.715594 32 H 7.055005 8.491562 7.722566 10.091701 8.026208 33 H 5.476289 7.188390 7.020942 11.444575 8.013684 34 H 2.477800 4.222207 3.211621 7.092535 3.809389 35 H 2.117408 4.259053 4.326419 9.774867 5.691085 36 H 3.478918 1.076091 2.207047 6.598473 2.933862 37 H 4.824928 2.719823 2.721747 4.570931 2.155495 38 H 6.851606 5.051562 4.634997 2.666802 3.396735 39 H 6.157434 5.875403 4.619374 2.667674 3.397083 40 H 3.755495 4.031181 2.676365 4.581130 2.144025 41 H 4.849687 7.105766 6.273072 9.809510 6.926056 42 H 7.579714 9.970721 9.581143 13.927796 10.589097 43 H 6.472940 8.681446 8.600563 13.558811 9.809221 44 H 3.045698 4.663191 4.600437 9.538679 5.745192 45 H 2.629429 3.927569 3.453239 7.856535 4.313492 46 H 2.745261 4.784256 4.142040 8.473499 5.015623 47 H 2.699365 4.527207 4.395813 9.380087 5.560178 48 H 3.427708 5.714041 5.375591 10.151035 6.475647 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782270 2.421044 1.397344 0.000000 25 C 2.408829 2.782291 2.404398 1.382375 0.000000 26 C 8.015933 9.055285 9.003813 7.891208 6.680154 27 C 8.709006 9.622387 9.375606 8.147214 7.054290 28 C 10.085939 11.003968 10.739467 9.492767 8.420458 29 C 10.820869 11.835751 11.699301 10.512274 9.362607 30 C 10.278509 11.387210 11.411154 10.322151 9.090508 31 C 8.922186 10.050167 10.129319 9.089854 7.830276 32 H 8.946013 9.509536 9.230345 8.339485 7.699656 33 H 8.979040 10.029844 10.218197 9.385191 8.257379 34 H 5.153484 6.031288 5.848694 4.709214 3.525492 35 H 6.801678 8.063666 8.378198 7.512115 6.140199 36 H 2.910880 4.235708 5.266988 5.287560 4.292799 37 H 1.080678 2.126282 3.378874 3.862812 3.393044 38 H 2.140406 1.080172 2.151511 3.398984 3.862442 39 H 3.862538 3.399313 2.150517 1.080279 2.141602 40 H 3.385980 3.861933 3.384331 2.136880 1.079676 41 H 8.290083 9.091680 8.712558 7.427735 6.432338 42 H 11.895537 12.901792 12.739637 11.533202 10.403149 43 H 10.988183 12.147138 12.256035 11.217103 9.955599 44 H 6.706072 7.876869 8.209103 7.450223 6.202322 45 H 5.305844 6.352985 6.569254 5.800748 4.634787 46 H 6.365138 7.340239 7.213051 6.060497 4.840824 47 H 6.750567 7.895001 8.042847 7.080983 5.780524 48 H 7.781878 8.869218 8.853098 7.736195 6.466622 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711196 2.385750 1.380329 32 H 5.149611 5.149219 5.730171 6.281005 6.275870 33 H 3.380937 4.288249 4.716022 4.429901 3.545430 34 H 3.182047 3.591199 4.972928 5.854772 5.615181 35 H 2.708617 3.937671 4.875912 4.948124 4.036925 36 H 7.235146 8.258247 9.529984 9.937625 9.111311 37 H 8.324040 9.154128 10.513281 11.133315 10.468607 38 H 10.034943 10.648883 12.031326 12.830946 12.334214 39 H 8.109356 8.183222 9.480689 10.594501 10.544367 40 H 5.853381 6.107270 7.455428 8.452881 8.277040 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396152 2.140283 1.079621 2.158441 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896233 4.194361 5.172797 5.233395 4.260442 45 H 3.444035 4.433392 5.669203 6.124977 5.452127 46 H 3.359991 3.612931 4.718042 5.485938 5.324515 47 H 3.996495 4.612447 5.524006 5.913597 5.448414 48 H 2.664219 3.039709 3.796370 4.215542 3.950403 31 32 33 34 35 31 C 0.000000 32 H 5.733469 0.000000 33 H 2.923019 4.152120 0.000000 34 H 4.416674 5.373877 5.236181 0.000000 35 H 2.802295 7.008353 4.401451 3.493625 0.000000 36 H 7.761645 9.337951 8.024411 5.258299 5.199078 37 H 9.094322 9.389803 9.049223 5.699814 6.827053 38 H 10.982702 10.326708 10.833285 7.060585 8.936081 39 H 9.384596 8.349430 9.759046 4.969980 8.039353 40 H 7.073546 7.171680 7.730580 2.701150 5.585696 41 H 3.358152 5.069544 4.986190 3.153182 4.414157 42 H 3.376682 6.966374 5.203478 6.903964 5.945640 43 H 2.129216 6.955948 3.776914 6.532769 4.528227 44 H 2.969387 5.152375 2.546128 3.532444 2.452455 45 H 4.131318 4.677439 3.708978 2.391545 3.254601 46 H 4.352962 7.437625 6.384549 2.558659 3.053945 47 H 4.501069 8.581884 6.690663 3.844839 2.509815 48 H 3.199770 7.601564 5.768438 3.657304 2.478296 36 37 38 39 40 36 H 0.000000 37 H 2.266470 0.000000 38 H 4.687840 2.450181 0.000000 39 H 6.302280 4.943056 4.290438 0.000000 40 H 4.766399 4.285163 4.942095 2.466781 0.000000 41 H 8.179017 8.846214 10.141913 7.359660 5.433451 42 H 10.992795 12.211399 13.901739 11.576791 9.474439 43 H 9.606779 11.093515 13.060365 11.493191 9.188420 44 H 5.523714 6.714082 8.682966 7.989937 5.784005 45 H 4.824755 5.494488 7.202026 6.325221 4.279249 46 H 5.801807 6.805595 8.361169 6.284981 3.967268 47 H 5.430266 6.940037 8.820083 7.494142 5.126328 48 H 6.718552 8.073997 9.858520 7.989607 5.623365 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653855 6.242867 4.712689 0.000000 45 H 4.477378 7.181869 6.118684 1.767529 0.000000 46 H 3.373968 6.437811 6.187994 4.650857 4.329041 47 H 4.722751 6.817267 6.074886 4.768519 4.904863 48 H 3.317565 5.104873 4.705929 4.427619 4.775503 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390040 0.0703936 0.0657189 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4040547430 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3642096028 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000026 -0.000029 0.000036 Rot= 1.000000 0.000001 -0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3090 1578. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3092 1661. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000006 0.000004336 0.000001523 2 9 0.000002404 0.000003558 0.000001636 3 9 -0.000001672 -0.000001459 -0.000000882 4 8 -0.000000682 -0.000001028 -0.000000278 5 7 0.000003690 -0.000000844 0.000000288 6 7 0.000003690 -0.000002907 -0.000000220 7 7 0.000005916 -0.000002346 0.000000173 8 7 -0.000001284 0.000000956 0.000000004 9 7 -0.000003330 -0.000006264 -0.000002763 10 6 0.000004726 -0.000003631 -0.000000377 11 6 0.000005046 -0.000000664 0.000000727 12 6 0.000002440 0.000000231 0.000000496 13 6 0.000000221 0.000001009 0.000000233 14 6 -0.000000799 0.000002515 0.000000711 15 6 -0.000002983 0.000002891 0.000000555 16 6 -0.000000655 0.000002267 0.000000715 17 6 -0.000000502 0.000003008 0.000000960 18 6 -0.000001000 0.000001091 0.000000106 19 6 -0.000002866 -0.000005045 -0.000002332 20 6 -0.000001468 -0.000000459 -0.000000280 21 6 -0.000000971 -0.000000403 -0.000000296 22 6 -0.000001256 -0.000001928 -0.000000990 23 6 -0.000002467 -0.000003462 -0.000001519 24 6 -0.000002998 -0.000003569 -0.000001684 25 6 -0.000002320 -0.000002132 -0.000001140 26 6 0.000000341 0.000000824 0.000000365 27 6 -0.000000662 -0.000000447 -0.000000276 28 6 -0.000000940 -0.000000113 -0.000000072 29 6 0.000000381 0.000001235 0.000000393 30 6 0.000001360 0.000002478 0.000001110 31 6 0.000001242 0.000002335 0.000000978 32 1 0.000005140 -0.000005137 -0.000000840 33 1 0.000005399 0.000000848 0.000001256 34 1 -0.000001030 -0.000000902 -0.000000617 35 1 -0.000000056 0.000003788 0.000001302 36 1 -0.000000074 0.000003442 0.000001204 37 1 -0.000000175 0.000000882 0.000000250 38 1 -0.000001014 -0.000001833 -0.000000806 39 1 -0.000003675 -0.000004802 -0.000002286 40 1 -0.000002879 -0.000002098 -0.000001227 41 1 -0.000001587 -0.000001473 -0.000000798 42 1 0.000000272 0.000001330 0.000000519 43 1 0.000002169 0.000003636 0.000001644 44 1 0.000003149 0.000001871 0.000001188 45 1 0.000002430 -0.000000041 0.000000415 46 1 -0.000003836 0.000001480 -0.000000180 47 1 -0.000003785 0.000004055 0.000000698 48 1 -0.000003057 0.000002919 0.000000415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006264 RMS 0.000002237 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 0.000000056 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 18 107 DE= 0.00D+00 DEPred=-5.55D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 2.16D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 Eigenvalues --- 0.00213 0.00253 0.00285 0.00357 0.00619 Eigenvalues --- 0.00916 0.01144 0.01397 0.01690 0.01790 Eigenvalues --- 0.01836 0.01891 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02193 0.02229 0.02238 0.02242 Eigenvalues --- 0.02249 0.02257 0.02269 0.02281 0.02290 Eigenvalues --- 0.02300 0.02311 0.02322 0.02329 0.02531 Eigenvalues --- 0.02638 0.02750 0.03010 0.03898 0.04635 Eigenvalues --- 0.04996 0.05146 0.05364 0.05474 0.05625 Eigenvalues --- 0.05702 0.05882 0.06101 0.06505 0.06873 Eigenvalues --- 0.07534 0.08039 0.08307 0.09626 0.12866 Eigenvalues --- 0.15407 0.15582 0.15897 0.15910 0.15992 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16011 Eigenvalues --- 0.16047 0.16072 0.16237 0.16979 0.17390 Eigenvalues --- 0.18987 0.19369 0.21111 0.22056 0.22157 Eigenvalues --- 0.22867 0.22952 0.23264 0.23927 0.23945 Eigenvalues --- 0.24486 0.24624 0.24786 0.24988 0.25004 Eigenvalues --- 0.25354 0.25600 0.25809 0.26222 0.27262 Eigenvalues --- 0.29505 0.29960 0.30955 0.31725 0.32136 Eigenvalues --- 0.33575 0.34656 0.34910 0.34973 0.35054 Eigenvalues --- 0.35146 0.35237 0.35370 0.35844 0.35945 Eigenvalues --- 0.35958 0.35989 0.36024 0.36107 0.36161 Eigenvalues --- 0.36404 0.36486 0.36609 0.37085 0.38509 Eigenvalues --- 0.39335 0.40914 0.41675 0.42520 0.42936 Eigenvalues --- 0.43295 0.43936 0.46103 0.46232 0.46942 Eigenvalues --- 0.47133 0.47449 0.47600 0.48218 0.48317 Eigenvalues --- 0.48828 0.49325 0.50573 0.52268 0.53051 Eigenvalues --- 0.53234 0.53785 0.54880 0.55839 0.60373 Eigenvalues --- 0.63735 0.68351 1.28940 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-7.42505653D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50873 0.49127 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003775 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 -0.00000 0.00000 0.00000 3.27244 R2 3.23561 -0.00000 0.00000 -0.00000 0.00000 3.23561 R3 2.56298 0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 0.00000 -0.00000 0.00000 0.00000 2.65388 R6 1.83695 -0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 -0.00000 -0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 -0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 -0.00000 -0.00000 0.00000 0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 0.00000 -0.00000 0.00000 -0.00000 2.60084 R15 2.19069 -0.00000 -0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 -0.00000 -0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 0.00000 -0.00000 0.00000 0.00000 2.03574 R18 2.92489 -0.00000 -0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 0.00000 0.00000 -0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 0.00000 -0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 -0.00000 -0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 0.00000 -0.00000 0.00000 -0.00000 2.83372 R25 2.05928 0.00000 -0.00000 0.00000 0.00000 2.05928 R26 2.05658 -0.00000 -0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 -0.00000 0.00000 0.00000 2.05681 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 0.00000 -0.00000 0.00000 0.00000 2.58387 R30 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.657488D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901846 8.101463 6.704200 2 9 0 -1.704621 11.027371 3.033248 3 9 0 2.317909 9.179430 -0.077779 4 8 0 1.178724 8.316903 4.486447 5 7 0 1.080407 11.284855 4.982748 6 7 0 2.362995 11.070272 5.339865 7 7 0 2.165394 13.019797 4.214700 8 7 0 -0.479054 7.325832 6.511564 9 7 0 3.573594 4.012784 12.031501 10 6 0 2.969516 12.137795 4.858356 11 6 0 0.983846 12.443666 4.310756 12 6 0 0.046630 10.313048 5.239231 13 6 0 0.063798 9.133622 4.237088 14 6 0 -1.256568 8.316977 4.394171 15 6 0 -1.258398 7.086949 3.485869 16 6 0 -1.425894 7.893482 5.822669 17 6 0 -2.170088 7.374646 8.070926 18 6 0 -0.876434 7.028210 7.795200 19 6 0 2.818880 4.523998 11.315294 20 6 0 0.069648 6.386336 8.713030 21 6 0 -0.206013 6.278548 10.080082 22 6 0 0.689021 5.667110 10.935957 23 6 0 1.889063 5.153223 10.434090 24 6 0 2.177881 5.258822 9.071003 25 6 0 1.273049 5.869980 8.223227 26 6 0 0.190194 9.631058 2.809688 27 6 0 1.219908 9.176777 1.992220 28 6 0 1.314250 9.633874 0.690916 29 6 0 0.417198 10.536732 0.151821 30 6 0 -0.612061 11.000288 0.959350 31 6 0 -0.703514 10.541402 2.257952 32 1 0 4.029068 12.287923 4.982871 33 1 0 0.047274 12.817218 3.931555 34 1 0 1.001543 7.861359 5.326691 35 1 0 -2.084781 8.971402 4.123442 36 1 0 -2.727162 7.231274 8.980368 37 1 0 -1.121370 6.686705 10.484304 38 1 0 0.469719 5.590261 11.990837 39 1 0 3.104911 4.861037 8.684501 40 1 0 1.490054 5.946667 7.168368 41 1 0 1.939314 8.473071 2.378989 42 1 0 0.526699 10.868999 -0.869545 43 1 0 -1.338841 11.711827 0.596620 44 1 0 -0.907927 10.830800 5.206125 45 1 0 0.197127 9.919347 6.241629 46 1 0 -0.406021 6.452283 3.720471 47 1 0 -2.172337 6.512843 3.626478 48 1 0 -1.194041 7.384745 2.440862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844603 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649290 4.215698 4.782661 0.000000 5 N 5.381052 3.409287 5.618999 3.010767 0.000000 6 N 6.196272 4.676305 5.738308 3.116385 1.348558 7 N 7.487626 4.510278 5.761688 4.812959 2.185662 8 N 2.551202 5.225140 7.394475 2.798490 4.521400 9 N 9.328920 12.571100 13.225189 9.010477 10.429952 10 C 7.360163 5.139224 5.791540 4.236091 2.076466 11 C 6.299357 3.296327 5.629760 4.135096 1.343035 12 C 3.966201 2.905771 5.891892 2.415143 1.441834 13 C 3.993374 2.857066 4.868387 1.404375 2.493452 14 C 2.844226 3.065795 5.789563 2.437040 3.823110 15 C 3.753374 3.991355 5.465166 2.907492 5.033197 16 C 1.731700 4.204738 7.105281 2.957839 4.299817 17 C 1.712212 6.239973 9.476326 4.995086 5.949142 18 C 2.538591 6.273386 8.764438 4.102713 5.464260 19 C 8.172340 11.460725 12.317715 7.981817 9.425105 20 C 3.975781 7.546335 9.493912 4.777149 6.239561 21 C 4.689041 8.628732 10.861281 6.112376 7.259531 22 C 6.060376 9.844528 11.674418 6.989806 8.194689 23 C 6.749592 10.109038 11.264707 6.774062 8.244268 24 C 6.283788 9.208935 9.954446 5.600744 7.364194 25 C 4.971589 7.899436 8.997271 4.467646 6.313373 26 C 5.202653 2.364317 3.615052 2.348555 2.872231 27 C 6.352001 3.614043 2.343183 2.638607 3.661518 28 C 7.502222 4.067178 1.343407 4.019805 4.604372 29 C 7.738233 3.611850 2.346847 4.929152 4.933294 30 C 6.830052 2.344243 3.602206 4.779945 4.374147 31 C 5.527666 1.356269 4.054578 3.668433 3.340600 32 H 8.278103 6.185888 6.180693 4.913237 3.114602 33 H 6.214758 2.660760 5.870609 4.673426 2.126149 34 H 4.146279 4.754665 5.716504 0.972072 3.441633 35 H 2.843361 2.357977 6.089106 3.348225 4.013588 36 H 2.443088 7.129108 10.549790 6.052261 6.849092 37 H 4.411442 8.642905 11.384196 6.627388 7.500528 38 H 6.754414 10.701791 12.725935 8.015806 9.050671 39 H 7.106552 9.648417 9.800277 5.768611 7.685508 40 H 4.913998 7.288260 7.977640 3.592722 5.782819 41 H 6.502489 4.497863 2.584180 2.245943 3.927265 42 H 8.762180 4.498407 2.586498 5.968666 5.893120 43 H 7.265002 2.557231 4.498852 5.744074 5.027244 44 H 3.697191 2.322662 6.407236 3.345404 2.051715 45 H 3.622473 3.890768 6.706721 2.571386 2.056593 46 H 4.225112 4.805213 5.411453 2.564165 5.211195 47 H 3.539530 4.577297 6.402696 3.901768 5.932277 48 H 4.648261 3.725633 4.679555 3.268539 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844682 6.685052 0.000000 9 N 9.800596 12.008817 7.607230 0.000000 10 C 1.318834 1.356036 6.146602 10.855170 0.000000 11 C 2.201665 1.318032 5.759848 11.721624 2.082381 12 C 2.439070 3.586825 3.289169 9.913008 3.466703 13 C 3.202036 4.418095 2.955678 9.964664 4.225426 14 C 4.645019 5.818810 2.463788 10.009263 5.716109 15 C 5.693738 6.888558 3.133571 10.287199 6.728300 16 C 4.967975 6.462354 1.301272 8.865906 6.185768 17 C 6.454857 8.095345 2.300780 7.744557 7.708678 18 C 5.732437 7.613923 1.376304 6.844107 7.037346 19 C 8.875093 11.091622 6.465483 1.159261 9.984219 20 C 6.211034 8.284318 2.455643 5.378070 7.506466 21 C 7.213187 9.245037 3.729031 4.819456 8.466474 22 C 7.956921 10.070599 4.867341 3.501111 9.165568 23 C 7.822225 10.031957 5.070938 2.586498 9.002246 24 C 6.908590 9.155139 4.228778 3.502167 8.105144 25 C 6.045229 8.245269 2.849414 4.821269 7.313403 26 C 3.632382 4.166417 4.412011 11.316105 4.266779 27 C 4.012318 4.538961 5.170777 11.532295 4.476996 28 C 4.977532 4.960441 6.513289 12.857299 5.135862 29 C 5.566560 5.072355 7.180492 13.915873 5.588309 30 C 5.295731 4.731805 6.659309 13.745452 5.415151 31 C 4.379654 4.266372 5.336992 12.507549 4.775114 32 H 2.094259 2.144530 6.876221 10.879732 1.077355 33 H 3.224549 2.146541 6.090056 12.472454 3.140075 34 H 3.485806 5.403753 1.970503 8.147482 4.730767 35 H 5.066326 5.870419 3.315025 10.915242 6.009331 36 H 7.341721 8.952971 3.340348 7.705039 8.574209 37 H 7.604059 9.498358 4.074766 5.620174 8.837478 38 H 8.823290 10.887682 5.825359 3.481972 9.999573 39 H 7.091659 9.350251 4.862271 3.484481 8.222465 40 H 5.509698 7.694765 2.492162 5.633037 6.771634 41 H 3.961280 4.908530 4.923701 10.758067 4.542992 42 H 6.478369 5.758542 8.249021 14.924083 6.355002 43 H 6.050913 5.203935 7.413686 14.634336 6.075012 44 H 3.282402 3.901273 3.764692 10.637440 4.106548 45 H 2.613195 4.194676 2.693772 8.933680 3.810655 46 H 5.622784 7.070267 2.925511 9.532141 6.709253 47 H 6.653953 7.842345 3.442656 10.483818 7.719862 48 H 5.885561 6.796036 4.133435 11.228572 6.765424 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436322 1.547783 0.000000 14 C 4.696379 2.529180 1.560432 0.000000 15 C 5.865366 3.896806 2.549785 1.529047 0.000000 16 C 5.366275 2.891890 2.504236 1.499542 2.477738 17 C 7.055575 4.643979 4.773107 3.903976 4.683662 18 C 6.702922 4.263237 4.239924 3.656832 4.326624 19 C 10.730892 8.838383 8.884825 8.882450 9.191997 20 C 7.543675 5.242793 5.251826 4.913122 5.438546 21 C 8.526990 6.306731 6.508826 6.130941 6.726415 22 C 9.481662 7.379030 7.568517 7.321343 7.830210 23 C 9.563744 7.550160 7.588017 7.508991 7.869153 24 C 8.701015 6.691032 6.546003 6.559003 6.807627 25 C 7.655352 5.490828 5.291782 5.200810 5.507431 26 C 3.285400 2.527529 1.516868 2.516051 3.004685 27 C 4.012967 3.634663 2.525448 3.555497 3.569365 28 C 4.594273 4.770253 3.793312 4.696532 4.573522 29 C 4.610230 5.105790 4.333937 5.072113 5.081781 30 C 3.982736 4.384468 3.832074 4.406080 4.702688 31 C 3.267996 3.082675 2.547075 3.133268 3.707955 32 H 3.122399 4.452602 5.121443 6.637238 7.566270 33 H 1.077265 2.825045 3.696282 4.708098 5.894014 34 H 4.693610 2.632544 1.919701 2.485206 3.015903 35 H 4.637691 2.754617 2.157689 1.089726 2.154199 36 H 7.921230 5.584564 5.822979 4.937064 5.689254 37 H 8.699841 6.482699 6.813203 6.306012 7.011210 38 H 10.306170 8.250328 8.534682 8.253750 8.806869 39 H 9.006933 7.137745 6.876252 7.026589 7.142753 40 H 7.115700 4.987016 4.558870 4.567108 4.734451 41 H 4.517773 3.892140 2.721474 3.781399 3.656758 42 H 5.433607 6.152780 5.413272 6.115519 6.038221 43 H 4.441314 5.042812 4.676275 5.094425 5.453782 44 H 2.642314 1.086435 2.182589 2.664606 4.135037 45 H 3.274047 1.087406 2.157157 2.844982 4.211324 46 H 6.178741 4.173372 2.770776 2.157402 1.088295 47 H 6.753103 4.686828 3.498804 2.163998 1.088418 48 H 5.816560 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716247 6.598630 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218810 0.000000 21 C 4.713988 3.015913 2.496426 3.708662 1.398727 22 C 5.964504 4.393015 3.763987 2.446815 2.417087 23 C 6.305804 5.195764 4.257616 1.427237 2.791573 24 C 5.520897 4.937783 3.753298 2.446975 2.417453 25 C 4.140234 3.760639 2.478907 3.709736 1.398107 26 C 3.835227 6.192168 5.724320 10.263400 6.737373 27 C 4.829022 7.189605 6.533419 10.541574 7.367425 28 C 6.072252 8.468132 7.877781 11.884954 8.743560 29 C 6.522444 8.910951 8.509080 12.905199 9.520550 30 C 5.828074 8.133095 7.910508 12.686972 9.048361 31 C 4.498947 6.780107 6.559995 11.430304 7.715594 32 H 7.054997 8.491520 7.722547 10.091713 8.026196 33 H 5.476286 7.188371 7.020940 11.444601 8.013691 34 H 2.477797 4.222199 3.211616 7.092536 3.809386 35 H 2.117408 4.259053 4.326419 9.774868 5.691086 36 H 3.478919 1.076091 2.207046 6.598470 2.933861 37 H 4.824924 2.719829 2.721746 4.570932 2.155494 38 H 6.851604 5.051566 4.634997 2.666802 3.396735 39 H 6.157435 5.875400 4.619373 2.667673 3.397083 40 H 3.755496 4.031175 2.676363 4.581131 2.144025 41 H 4.849689 7.105762 6.273069 9.809503 6.926051 42 H 7.579714 9.970716 9.581140 13.927794 10.589094 43 H 6.472938 8.681438 8.600561 13.558816 9.809221 44 H 3.045695 4.663168 4.600434 9.538700 5.745198 45 H 2.629421 3.927536 3.453229 7.856555 4.313496 46 H 2.745256 4.784259 4.142027 8.473464 5.015601 47 H 2.699370 4.527231 4.395817 9.380066 5.560172 48 H 3.427709 5.714052 5.375586 10.151007 6.475633 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782291 2.404398 1.382375 0.000000 26 C 8.015917 9.055272 9.003814 7.891224 6.680171 27 C 8.708989 9.622371 9.375603 8.147224 7.054303 28 C 10.085923 11.003953 10.739463 9.492776 8.420469 29 C 10.820854 11.835737 11.699299 10.512286 9.362620 30 C 10.278495 11.387198 11.411156 10.322167 9.090523 31 C 8.922172 10.050156 10.129322 9.089871 7.830294 32 H 8.945952 9.509485 9.230350 8.339544 7.699711 33 H 8.979016 10.029831 10.218217 9.385242 8.257426 34 H 5.153466 6.031274 5.848694 4.709230 3.525511 35 H 6.801676 8.063664 8.378198 7.512117 6.140202 36 H 2.910885 4.235711 5.266985 5.287554 4.292793 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398984 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384331 2.136880 1.079676 41 H 8.290065 9.091663 8.712552 7.427743 6.432348 42 H 11.895522 12.901778 12.739635 11.533213 10.403160 43 H 10.988169 12.147128 12.256038 11.217120 9.955616 44 H 6.706052 7.876859 8.209120 7.450264 6.202362 45 H 5.305814 6.352967 6.569271 5.800797 4.634837 46 H 6.365126 7.340221 7.213019 6.060453 4.840781 47 H 6.750580 7.895005 8.042830 7.080948 5.780490 48 H 7.781873 8.869206 8.853073 7.736160 6.466590 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385750 1.380329 32 H 5.149622 5.149233 5.730191 6.281028 6.275891 33 H 3.380921 4.288228 4.715999 4.429881 3.545415 34 H 3.182047 3.591198 4.972926 5.854772 5.615181 35 H 2.708617 3.937672 4.875912 4.948123 4.036925 36 H 7.235137 8.258242 9.529979 9.937619 9.111303 37 H 8.324010 9.154100 10.513253 11.133288 10.468579 38 H 10.034922 10.648860 12.031303 12.830924 12.334194 39 H 8.109384 8.183244 9.480709 10.594524 10.544394 40 H 5.853415 6.107299 7.455453 8.452908 8.277069 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400768 3.862819 3.371301 2.159251 1.079847 44 H 2.896232 4.194360 5.172795 5.233394 4.260442 45 H 3.444035 4.433393 5.669204 6.124978 5.452127 46 H 3.360001 3.612944 4.718056 5.485952 5.324527 47 H 3.996494 4.612448 5.524007 5.913596 5.448413 48 H 2.664218 3.039705 3.796368 4.215545 3.950408 31 32 33 34 35 31 C 0.000000 32 H 5.733485 0.000000 33 H 2.923007 4.152120 0.000000 34 H 4.416674 5.373880 5.236179 0.000000 35 H 2.802294 7.008358 4.401452 3.493623 0.000000 36 H 7.761635 9.337897 8.024386 5.258289 5.199079 37 H 9.094293 9.389698 9.049168 5.699785 6.827047 38 H 10.982683 10.326627 10.833254 7.060564 8.936078 39 H 9.384625 8.349538 9.759122 4.970008 8.039358 40 H 7.073579 7.171786 7.730656 2.701197 5.585700 41 H 3.358152 5.069553 4.986170 3.153181 4.414158 42 H 3.376682 6.966398 5.203458 6.903964 5.945639 43 H 2.129215 6.955970 3.776903 6.532769 4.528226 44 H 2.969387 5.152375 2.546133 3.532448 2.452458 45 H 4.131318 4.677435 3.708982 2.391550 3.254600 46 H 4.352971 7.437631 6.384546 2.558647 3.053945 47 H 4.501067 8.581887 6.690657 3.844833 2.509811 48 H 3.199775 7.601567 5.768430 3.657288 2.478300 36 37 38 39 40 36 H 0.000000 37 H 2.266484 0.000000 38 H 4.687846 2.450182 0.000000 39 H 6.302273 4.943056 4.290438 0.000000 40 H 4.766389 4.285163 4.942096 2.466783 0.000000 41 H 8.179013 8.846186 10.141889 7.359680 5.433480 42 H 10.992790 12.211372 13.901718 11.576813 9.474463 43 H 9.606769 11.093487 13.060346 11.493219 9.188449 44 H 5.523687 6.714035 8.682942 7.989997 5.784070 45 H 4.824717 5.494425 7.201992 6.325294 4.279333 46 H 5.801813 6.805594 8.361157 6.284926 3.967208 47 H 5.430295 6.940068 8.820097 7.494092 5.126270 48 H 6.718567 8.074002 9.858514 7.989563 5.623322 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653854 6.242866 4.712688 0.000000 45 H 4.477378 7.181870 6.118685 1.767529 0.000000 46 H 3.373981 6.437826 6.188005 4.650859 4.329036 47 H 4.722753 6.817267 6.074883 4.768519 4.904860 48 H 3.317558 5.104877 4.705936 4.427622 4.775498 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390042 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4043524387 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3645072924 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.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= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3560. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2394 619. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3560. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 3558 3309. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000130 0.000004250 0.000001509 2 9 0.000002415 0.000003527 0.000001620 3 9 -0.000001782 -0.000001420 -0.000000787 4 8 -0.000000760 -0.000000952 -0.000000471 5 7 0.000003644 -0.000000910 0.000000327 6 7 0.000003724 -0.000002949 -0.000000319 7 7 0.000005753 -0.000002448 0.000000336 8 7 -0.000001006 0.000000849 0.000000087 9 7 -0.000003283 -0.000006276 -0.000002760 10 6 0.000004841 -0.000003503 -0.000000436 11 6 0.000005151 -0.000000466 0.000000621 12 6 0.000002433 0.000000453 0.000000586 13 6 0.000000331 0.000000582 0.000000286 14 6 -0.000000818 0.000002558 0.000000731 15 6 -0.000003034 0.000002802 0.000000427 16 6 -0.000000995 0.000002561 0.000000538 17 6 -0.000000405 0.000002941 0.000000860 18 6 -0.000001115 0.000001092 0.000000470 19 6 -0.000002640 -0.000005208 -0.000002013 20 6 -0.000001454 -0.000000464 -0.000000349 21 6 -0.000001006 -0.000000372 -0.000000441 22 6 -0.000001632 -0.000001818 -0.000000854 23 6 -0.000002435 -0.000003465 -0.000001653 24 6 -0.000002845 -0.000003536 -0.000001926 25 6 -0.000002547 -0.000001980 -0.000001146 26 6 0.000000263 0.000000923 0.000000338 27 6 -0.000000740 -0.000000400 -0.000000268 28 6 -0.000000673 -0.000000224 -0.000000220 29 6 0.000000254 0.000001262 0.000000479 30 6 0.000001346 0.000002502 0.000001109 31 6 0.000001288 0.000002341 0.000001013 32 1 0.000005130 -0.000005188 -0.000000839 33 1 0.000005397 0.000000778 0.000001253 34 1 -0.000001016 -0.000000910 -0.000000498 35 1 0.000000000 0.000003798 0.000001300 36 1 -0.000000089 0.000003476 0.000001116 37 1 -0.000000143 0.000000774 0.000000237 38 1 -0.000001003 -0.000001888 -0.000000764 39 1 -0.000003615 -0.000004795 -0.000002272 40 1 -0.000002834 -0.000002083 -0.000001229 41 1 -0.000001575 -0.000001519 -0.000000786 42 1 0.000000276 0.000001338 0.000000495 43 1 0.000002202 0.000003630 0.000001632 44 1 0.000003142 0.000001858 0.000001189 45 1 0.000002382 -0.000000021 0.000000477 46 1 -0.000003792 0.000001486 -0.000000164 47 1 -0.000003769 0.000004057 0.000000710 48 1 -0.000003097 0.000002959 0.000000451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006276 RMS 0.000002235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000299 RMS 0.000000046 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 18 108 DE= 3.18D-12 DEPred=-3.66D-11 R=-8.70D-02 Trust test=-8.70D-02 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 Eigenvalues --- 0.00180 0.00236 0.00293 0.00364 0.00633 Eigenvalues --- 0.00917 0.01143 0.01391 0.01690 0.01791 Eigenvalues --- 0.01833 0.01890 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02193 0.02229 0.02240 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02291 Eigenvalues --- 0.02299 0.02311 0.02322 0.02328 0.02543 Eigenvalues --- 0.02649 0.02747 0.03000 0.03903 0.04641 Eigenvalues --- 0.04998 0.05189 0.05381 0.05484 0.05625 Eigenvalues --- 0.05703 0.05883 0.06143 0.06506 0.06917 Eigenvalues --- 0.07540 0.08287 0.08440 0.09629 0.12864 Eigenvalues --- 0.15438 0.15604 0.15894 0.15912 0.15993 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16074 0.16233 0.16995 0.17394 Eigenvalues --- 0.18981 0.19376 0.21053 0.22056 0.22173 Eigenvalues --- 0.22894 0.22948 0.23258 0.23925 0.23946 Eigenvalues --- 0.24443 0.24622 0.24793 0.24992 0.25009 Eigenvalues --- 0.25386 0.25619 0.25830 0.26348 0.27261 Eigenvalues --- 0.29538 0.29964 0.30967 0.31766 0.32154 Eigenvalues --- 0.33566 0.34679 0.34918 0.34972 0.35054 Eigenvalues --- 0.35149 0.35234 0.35375 0.35842 0.35946 Eigenvalues --- 0.35962 0.35989 0.36024 0.36109 0.36164 Eigenvalues --- 0.36408 0.36485 0.36631 0.37079 0.38410 Eigenvalues --- 0.39380 0.40971 0.41756 0.42537 0.42948 Eigenvalues --- 0.43343 0.43959 0.46100 0.46240 0.46930 Eigenvalues --- 0.47166 0.47457 0.47609 0.48217 0.48341 Eigenvalues --- 0.48828 0.49377 0.50561 0.52204 0.53049 Eigenvalues --- 0.53255 0.53795 0.54860 0.55891 0.60378 Eigenvalues --- 0.63717 0.68388 1.28987 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-2.48369380D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66665 0.33335 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001314 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 -0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 -0.00000 -0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 -0.00000 -0.00000 0.00000 -0.00000 2.53867 R5 2.65388 -0.00000 -0.00000 0.00000 -0.00000 2.65388 R6 1.83695 -0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 0.00000 -0.00000 0.00000 0.00000 2.54841 R8 2.53797 0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 0.00000 -0.00000 0.00000 0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 -0.00000 -0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 -0.00000 -0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 0.00000 0.00000 -0.00000 0.00000 2.92489 R19 2.05307 0.00000 -0.00000 0.00000 0.00000 2.05307 R20 2.05490 0.00000 -0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 -0.00000 0.00000 -0.00000 2.94879 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 -0.00000 0.00000 -0.00000 0.00000 2.88948 R24 2.83372 -0.00000 0.00000 -0.00000 0.00000 2.83372 R25 2.05928 -0.00000 -0.00000 0.00000 0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 -0.00000 0.00000 0.00000 2.05681 R28 2.05699 0.00000 -0.00000 0.00000 0.00000 2.05699 R29 2.58387 -0.00000 -0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 -0.00000 -0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 -0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 -0.00000 0.00000 -0.00000 2.64204 R35 2.60992 0.00000 -0.00000 0.00000 -0.00000 2.60992 R36 2.04219 -0.00000 -0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 0.00000 -0.00000 0.00000 0.00000 2.04123 R39 2.64060 0.00000 -0.00000 0.00000 0.00000 2.64060 R40 2.61231 0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 0.00000 -0.00000 0.00000 0.00000 2.04143 R42 2.04029 0.00000 -0.00000 0.00000 -0.00000 2.04029 R43 2.62865 0.00000 -0.00000 0.00000 0.00000 2.62865 R44 2.62655 0.00000 -0.00000 0.00000 -0.00000 2.62655 R45 2.61249 0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 0.00000 0.00000 -0.00000 0.00000 2.03735 R47 2.61198 0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 0.00000 -0.00000 0.00000 -0.00000 2.62281 R49 2.04019 0.00000 0.00000 -0.00000 0.00000 2.04019 R50 2.60844 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -3.13377 D99 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D100 0.00534 -0.00000 0.00000 -0.00000 0.00000 0.00534 D101 3.13375 -0.00000 0.00000 0.00000 0.00000 3.13375 D102 -0.01043 0.00000 0.00000 0.00000 0.00000 -0.01043 D103 -0.00195 -0.00000 0.00000 -0.00000 0.00000 -0.00195 D104 3.13706 0.00000 0.00000 -0.00000 -0.00000 3.13706 D105 0.02911 0.00000 -0.00000 -0.00000 -0.00000 0.02911 D106 -3.13400 0.00000 0.00000 -0.00000 -0.00000 -3.13400 D107 -3.11849 -0.00000 -0.00000 0.00000 -0.00000 -3.11849 D108 0.00158 -0.00000 -0.00000 -0.00000 -0.00000 0.00158 D109 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D110 -0.00111 0.00000 -0.00000 0.00000 0.00000 -0.00111 D111 0.00276 -0.00000 -0.00000 0.00000 0.00000 0.00276 D112 -3.14010 -0.00000 -0.00000 0.00000 0.00000 -3.14010 D113 -3.13831 -0.00000 -0.00000 -0.00000 -0.00000 -3.13831 D114 -0.00169 -0.00000 -0.00000 0.00000 -0.00000 -0.00169 D115 0.00455 -0.00000 0.00000 -0.00000 -0.00000 0.00455 D116 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D117 -0.00481 -0.00000 -0.00000 0.00000 0.00000 -0.00481 D118 3.13356 -0.00000 -0.00000 -0.00000 -0.00000 3.13356 D119 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12212 0.00000 0.00000 -0.00000 0.00000 3.12212 D122 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D123 -0.01631 0.00000 0.00000 -0.00000 0.00000 -0.01631 D124 -3.13658 0.00000 -0.00000 0.00000 0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-7.885555D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901851 8.101451 6.704195 2 9 0 -1.704615 11.027378 3.033256 3 9 0 2.317901 9.179428 -0.077785 4 8 0 1.178723 8.316894 4.486441 5 7 0 1.080415 11.284848 4.982746 6 7 0 2.363006 11.070259 5.339848 7 7 0 2.165397 13.019794 4.214700 8 7 0 -0.479054 7.325834 6.511564 9 7 0 3.573597 4.012803 12.031511 10 6 0 2.969524 12.137785 4.858341 11 6 0 0.983849 12.443665 4.310764 12 6 0 0.046638 10.313042 5.239233 13 6 0 0.063799 9.133618 4.237087 14 6 0 -1.256569 8.316978 4.394171 15 6 0 -1.258405 7.086951 3.485866 16 6 0 -1.425896 7.893480 5.822668 17 6 0 -2.170094 7.374634 8.070921 18 6 0 -0.876437 7.028206 7.795199 19 6 0 2.818882 4.524012 11.315302 20 6 0 0.069646 6.386336 8.713031 21 6 0 -0.206024 6.278534 10.080080 22 6 0 0.689011 5.667101 10.935957 23 6 0 1.889063 5.153232 10.434095 24 6 0 2.177890 5.258845 9.071012 25 6 0 1.273057 5.869998 8.223233 26 6 0 0.190194 9.631057 2.809688 27 6 0 1.219904 9.176774 1.992216 28 6 0 1.314245 9.633874 0.690913 29 6 0 0.417195 10.536738 0.151823 30 6 0 -0.612060 11.000295 0.959355 31 6 0 -0.703511 10.541407 2.257956 32 1 0 4.029078 12.287910 4.982846 33 1 0 0.047275 12.817222 3.931576 34 1 0 1.001543 7.861352 5.326686 35 1 0 -2.084781 8.971406 4.123444 36 1 0 -2.727170 7.231258 8.980361 37 1 0 -1.121389 6.686676 10.484298 38 1 0 0.469702 5.590241 11.990835 39 1 0 3.104928 4.861074 8.684513 40 1 0 1.490069 5.946696 7.168377 41 1 0 1.939308 8.473064 2.378982 42 1 0 0.526696 10.869007 -0.869543 43 1 0 -1.338837 11.711839 0.596629 44 1 0 -0.907918 10.830796 5.206132 45 1 0 0.197139 9.919339 6.241629 46 1 0 -0.406030 6.452282 3.720466 47 1 0 -2.172346 6.512848 3.626476 48 1 0 -1.194049 7.384750 2.440860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844607 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649294 4.215698 4.782661 0.000000 5 N 5.381064 3.409281 5.618998 3.010769 0.000000 6 N 6.196288 4.676297 5.738294 3.116384 1.348558 7 N 7.487636 4.510270 5.761692 4.812965 2.185662 8 N 2.551202 5.225137 7.394477 2.798491 4.521396 9 N 9.328921 12.571093 13.225197 9.010478 10.429942 10 C 7.360178 5.139214 5.791530 4.236093 2.076466 11 C 6.299365 3.296322 5.629769 4.135103 1.343035 12 C 3.966212 2.905770 5.891892 2.415144 1.441834 13 C 3.993378 2.857066 4.868387 1.404375 2.493453 14 C 2.844225 3.065795 5.789563 2.437039 3.823110 15 C 3.753367 3.991355 5.465166 2.907491 5.033196 16 C 1.731700 4.204738 7.105281 2.957840 4.299819 17 C 1.712212 6.239974 9.476328 4.995090 5.949152 18 C 2.538591 6.273385 8.764441 4.102716 5.464262 19 C 8.172341 11.460719 12.317723 7.981818 9.425096 20 C 3.975781 7.546332 9.493917 4.777151 6.239559 21 C 4.689041 8.628732 10.861289 6.112383 7.259539 22 C 6.060376 9.844526 11.674426 6.989812 8.194693 23 C 6.749593 10.109032 11.264714 6.774063 8.244260 24 C 6.283788 9.208926 9.954449 5.600740 7.364176 25 C 4.971590 7.899428 8.997274 4.467641 6.313356 26 C 5.202655 2.364317 3.615052 2.348556 2.872229 27 C 6.352002 3.614043 2.343183 2.638607 3.661516 28 C 7.502223 4.067178 1.343407 4.019805 4.604370 29 C 7.738234 3.611850 2.346847 4.929152 4.933289 30 C 6.830053 2.344243 3.602206 4.779945 4.374142 31 C 5.527669 1.356269 4.054578 3.668434 3.340596 32 H 8.278119 6.185878 6.180677 4.913238 3.114602 33 H 6.214761 2.660760 5.870627 4.673435 2.126149 34 H 4.146283 4.754665 5.716505 0.972072 3.441633 35 H 2.843361 2.357977 6.089105 3.348224 4.013587 36 H 2.443088 7.129109 10.549792 6.052266 6.849104 37 H 4.411441 8.642909 11.384205 6.627399 7.500547 38 H 6.754414 10.701791 12.725945 8.015814 9.050681 39 H 7.106553 9.648405 9.800279 5.768602 7.685480 40 H 4.914000 7.288248 7.977639 3.592709 5.782791 41 H 6.502491 4.497863 2.584180 2.245944 3.927265 42 H 8.762181 4.498407 2.586498 5.968667 5.893116 43 H 7.265004 2.557231 4.498852 5.744075 5.027238 44 H 3.697200 2.322663 6.407238 3.345404 2.051715 45 H 3.622489 3.890769 6.706720 2.571385 2.056594 46 H 4.225106 4.805214 5.411454 2.564164 5.211196 47 H 3.539518 4.577298 6.402696 3.901767 5.932277 48 H 4.648255 3.725634 4.679555 3.268538 5.181230 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844683 6.685050 0.000000 9 N 9.800591 12.008807 7.607231 0.000000 10 C 1.318834 1.356036 6.146602 10.855165 0.000000 11 C 2.201665 1.318032 5.759844 11.721611 2.082381 12 C 2.439070 3.586825 3.289163 9.912996 3.466703 13 C 3.202033 4.418097 2.955676 9.964661 4.225425 14 C 4.645018 5.818810 2.463788 10.009265 5.716108 15 C 5.693734 6.888559 3.133577 10.287209 6.728298 16 C 4.967979 6.462356 1.301272 8.865907 6.185771 17 C 6.454874 8.095354 2.300780 7.744557 7.708693 18 C 5.732446 7.613925 1.376304 6.844107 7.037354 19 C 8.875090 11.091614 6.465484 1.159261 9.984216 20 C 6.211039 8.284318 2.455643 5.378070 7.506470 21 C 7.213206 9.245047 3.729032 4.819456 8.466491 22 C 7.956935 10.070606 4.867342 3.501111 9.165582 23 C 7.822224 10.031951 5.070939 2.586498 9.002245 24 C 6.908574 9.155122 4.228778 3.502167 8.105128 25 C 6.045215 8.245253 2.849414 4.821269 7.313389 26 C 3.632372 4.166417 4.412010 11.316104 4.266772 27 C 4.012307 4.538964 5.170779 11.532299 4.476989 28 C 4.977519 4.960442 6.513290 12.857304 5.135851 29 C 5.566545 5.072351 7.180493 13.915875 5.588295 30 C 5.295718 4.731798 6.659308 13.745450 5.415138 31 C 4.379643 4.266367 5.336991 12.507546 4.775104 32 H 2.094259 2.144530 6.876223 10.879731 1.077355 33 H 3.224549 2.146541 6.090050 12.472437 3.140075 34 H 3.485805 5.403757 1.970504 8.147482 4.730769 35 H 5.066323 5.870416 3.315024 10.915242 6.009328 36 H 7.341741 8.952982 3.340348 7.705040 8.574228 37 H 7.604090 9.498379 4.074768 5.620174 8.837508 38 H 8.823312 10.887695 5.825360 3.481972 9.999595 39 H 7.091630 9.350223 4.862271 3.484481 8.222436 40 H 5.509668 7.694738 2.492162 5.633037 6.771605 41 H 3.961271 4.908536 4.923703 10.758074 4.542988 42 H 6.478354 5.758538 8.249021 14.924086 6.354987 43 H 6.050900 5.203926 7.413685 14.634333 6.074998 44 H 3.282403 3.901272 3.764683 10.637424 4.106548 45 H 2.613199 4.194676 2.693765 8.933665 3.810657 46 H 5.622782 7.070270 2.925518 9.532154 6.709252 47 H 6.653951 7.842345 3.442662 10.483831 7.719860 48 H 5.885555 6.796037 4.133440 11.228583 6.765420 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436325 1.547783 0.000000 14 C 4.696379 2.529180 1.560432 0.000000 15 C 5.865368 3.896806 2.549785 1.529047 0.000000 16 C 5.366275 2.891891 2.504236 1.499542 2.477738 17 C 7.055580 4.643985 4.773111 3.903976 4.683659 18 C 6.702921 4.263236 4.239925 3.656832 4.326626 19 C 10.730880 8.838372 8.884822 8.882451 9.192007 20 C 7.543670 5.242788 5.251825 4.913123 5.438551 21 C 8.526994 6.306734 6.508830 6.130943 6.726417 22 C 9.481663 7.379029 7.568519 7.321345 7.830214 23 C 9.563734 7.550150 7.588015 7.508993 7.869162 24 C 8.700996 6.691015 6.545997 6.559004 6.807639 25 C 7.655335 5.490811 5.291775 5.200811 5.507442 26 C 3.285405 2.527529 1.516868 2.516051 3.004685 27 C 4.012975 3.634663 2.525448 3.555497 3.569365 28 C 4.594280 4.770252 3.793312 4.696532 4.573522 29 C 4.610234 5.105790 4.333937 5.072113 5.081782 30 C 3.982736 4.384467 3.832074 4.406080 4.702689 31 C 3.267995 3.082675 2.547075 3.133268 3.707955 32 H 3.122398 4.452602 5.121440 6.637236 7.566267 33 H 1.077265 2.825045 3.696288 4.708099 5.894019 34 H 4.693613 2.632542 1.919701 2.485207 3.015905 35 H 4.637689 2.754618 2.157689 1.089726 2.154199 36 H 7.921236 5.584572 5.822983 4.937063 5.689250 37 H 8.699855 6.482710 6.813211 6.306014 7.011208 38 H 10.306175 8.250331 8.534687 8.253751 8.806872 39 H 9.006906 7.137721 6.876242 7.026590 7.142768 40 H 7.115674 4.986990 4.558857 4.567108 4.734467 41 H 4.517782 3.892140 2.721474 3.781399 3.656757 42 H 5.433610 6.152779 5.413272 6.115519 6.038222 43 H 4.441311 5.042811 4.676275 5.094426 5.453783 44 H 2.642313 1.086435 2.182589 2.664605 4.135036 45 H 3.274046 1.087406 2.157157 2.844984 4.211325 46 H 6.178745 4.173372 2.770776 2.157402 1.088295 47 H 6.753104 4.686828 3.498804 2.163998 1.088418 48 H 5.816563 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716247 6.598631 5.684848 0.000000 20 C 3.586409 2.530904 1.466113 4.218810 0.000000 21 C 4.713989 3.015912 2.496426 3.708662 1.398727 22 C 5.964504 4.393015 3.763987 2.446815 2.417087 23 C 6.305804 5.195765 4.257616 1.427237 2.791574 24 C 5.520898 4.937784 3.753299 2.446975 2.417453 25 C 4.140234 3.760640 2.478907 3.709736 1.398107 26 C 3.835227 6.192170 5.724321 10.263400 6.737374 27 C 4.829023 7.189607 6.533422 10.541577 7.367428 28 C 6.072252 8.468134 7.877783 11.884959 8.743564 29 C 6.522444 8.910952 8.509081 12.905201 9.520552 30 C 5.828074 8.133096 7.910508 12.686971 9.048361 31 C 4.498947 6.780108 6.559995 11.430302 7.715593 32 H 7.055002 8.491538 7.722558 10.091713 8.026204 33 H 5.476285 7.188370 7.020935 11.444585 8.013683 34 H 2.477799 4.222203 3.211619 7.092536 3.809388 35 H 2.117408 4.259053 4.326419 9.774868 5.691085 36 H 3.478919 1.076091 2.207046 6.598471 2.933861 37 H 4.824924 2.719827 2.721746 4.570932 2.155494 38 H 6.851604 5.051565 4.634997 2.666802 3.396735 39 H 6.157435 5.875401 4.619373 2.667673 3.397083 40 H 3.755496 4.031177 2.676363 4.581131 2.144025 41 H 4.849690 7.105765 6.273072 9.809509 6.926056 42 H 7.579714 9.970718 9.581142 13.927796 10.589096 43 H 6.472938 8.681438 8.600560 13.558813 9.809220 44 H 3.045692 4.663170 4.600429 9.538685 5.745189 45 H 2.629425 3.927547 3.453230 7.856541 4.313490 46 H 2.745257 4.784257 4.142031 8.473477 5.015609 47 H 2.699369 4.527226 4.395819 9.380078 5.560178 48 H 3.427709 5.714049 5.375588 10.151018 6.475638 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408829 2.782291 2.404398 1.382375 0.000000 26 C 8.015921 9.055275 9.003813 7.891220 6.680167 27 C 8.708996 9.622378 9.375606 8.147224 7.054302 28 C 10.085929 11.003959 10.739467 9.492777 8.420469 29 C 10.820858 11.835742 11.699301 10.512284 9.362618 30 C 10.278497 11.387200 11.411155 10.322163 9.090519 31 C 8.922174 10.050157 10.129320 9.089866 7.830288 32 H 8.945975 9.509505 9.230353 8.339530 7.699699 33 H 8.979014 10.029826 10.218203 9.385222 8.257408 34 H 5.153472 6.031279 5.848695 4.709226 3.525506 35 H 6.801676 8.063664 8.378198 7.512117 6.140201 36 H 2.910883 4.235709 5.266986 5.287555 4.292794 37 H 1.080678 2.126282 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150517 1.080279 2.141602 40 H 3.385980 3.861933 3.384331 2.136880 1.079676 41 H 8.290073 9.091671 8.712558 7.427745 6.432349 42 H 11.895526 12.901782 12.739637 11.533212 10.403159 43 H 10.988171 12.147128 12.256035 11.217115 9.955611 44 H 6.706050 7.876853 8.209106 7.450244 6.202343 45 H 5.305818 6.352966 6.569258 5.800774 4.634815 46 H 6.365130 7.340227 7.213030 6.060469 4.840796 47 H 6.750580 7.895009 8.042840 7.080964 5.780505 48 H 7.781875 8.869211 8.853082 7.736172 6.466601 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385750 1.380329 32 H 5.149613 5.149222 5.730175 6.281009 6.275874 33 H 3.380933 4.288244 4.716016 4.429896 3.545425 34 H 3.182047 3.591199 4.972927 5.854772 5.615181 35 H 2.708617 3.937671 4.875911 4.948123 4.036924 36 H 7.235140 8.258244 9.529981 9.937621 9.111304 37 H 8.324018 9.154109 10.513262 11.133295 10.468585 38 H 10.034928 10.648869 12.031311 12.830931 12.334198 39 H 8.109376 8.183241 9.480707 10.594521 10.544387 40 H 5.853406 6.107294 7.455449 8.452903 8.277062 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896234 4.194362 5.172797 5.233396 4.260443 45 H 3.444035 4.433392 5.669203 6.124977 5.452127 46 H 3.360001 3.612944 4.718057 5.485953 5.324528 47 H 3.996494 4.612448 5.524007 5.913597 5.448414 48 H 2.664218 3.039705 3.796368 4.215546 3.950410 31 32 33 34 35 31 C 0.000000 32 H 5.733472 0.000000 33 H 2.923015 4.152120 0.000000 34 H 4.416674 5.373882 5.236182 0.000000 35 H 2.802294 7.008355 4.401451 3.493624 0.000000 36 H 7.761636 9.337920 8.024386 5.258294 5.199079 37 H 9.094299 9.389734 9.049173 5.699795 6.827048 38 H 10.982686 10.326656 10.833252 7.060572 8.936078 39 H 9.384617 8.349508 9.759096 4.970000 8.039357 40 H 7.073570 7.171758 7.730632 2.701183 5.585699 41 H 3.358152 5.069546 4.986185 3.153182 4.414157 42 H 3.376682 6.966378 5.203473 6.903964 5.945638 43 H 2.129215 6.955952 3.776910 6.532769 4.528226 44 H 2.969389 5.152375 2.546130 3.532445 2.452458 45 H 4.131318 4.677437 3.708980 2.391547 3.254603 46 H 4.352972 7.437630 6.384552 2.558649 3.053945 47 H 4.501068 8.581885 6.690660 3.844835 2.509812 48 H 3.199776 7.601561 5.768438 3.657290 2.478300 36 37 38 39 40 36 H 0.000000 37 H 2.266480 0.000000 38 H 4.687844 2.450182 0.000000 39 H 6.302275 4.943056 4.290438 0.000000 40 H 4.766392 4.285163 4.942096 2.466782 0.000000 41 H 8.179016 8.846197 10.141900 7.359679 5.433475 42 H 10.992791 12.211379 13.901724 11.576810 9.474460 43 H 9.606770 11.093491 13.060348 11.493211 9.188441 44 H 5.523690 6.714040 8.682939 7.989972 5.784045 45 H 4.824730 5.494440 7.201996 6.325264 4.279302 46 H 5.801809 6.805594 8.361162 6.284945 3.967228 47 H 5.430288 6.940062 8.820098 7.494113 5.126292 48 H 6.718563 8.074001 9.858517 7.989578 5.623336 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653856 6.242868 4.712690 0.000000 45 H 4.477377 7.181869 6.118685 1.767529 0.000000 46 H 3.373981 6.437826 6.188006 4.650858 4.329037 47 H 4.722752 6.817267 6.074884 4.768518 4.904862 48 H 3.317557 5.104878 4.705938 4.427622 4.775499 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390043 0.0703935 0.0657190 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4043574388 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3645122922 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000003 -0.000005 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1711 1594. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3272. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3190 386. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000063 0.000004357 0.000001444 2 9 0.000002381 0.000003522 0.000001636 3 9 -0.000001743 -0.000001432 -0.000000809 4 8 -0.000000773 -0.000000965 -0.000000485 5 7 0.000003691 -0.000000964 0.000000356 6 7 0.000003495 -0.000002817 -0.000000326 7 7 0.000005852 -0.000002212 0.000000204 8 7 -0.000001303 0.000000906 0.000000081 9 7 -0.000003205 -0.000006353 -0.000002682 10 6 0.000004932 -0.000003673 -0.000000348 11 6 0.000004983 -0.000000766 0.000000707 12 6 0.000002492 0.000000491 0.000000605 13 6 0.000000215 0.000000827 0.000000290 14 6 -0.000000804 0.000002551 0.000000702 15 6 -0.000003028 0.000002755 0.000000399 16 6 -0.000000606 0.000002364 0.000000799 17 6 -0.000000347 0.000002934 0.000000958 18 6 -0.000000918 0.000001163 0.000000042 19 6 -0.000003059 -0.000004902 -0.000002418 20 6 -0.000001491 -0.000000437 -0.000000469 21 6 -0.000000922 -0.000000418 -0.000000221 22 6 -0.000001246 -0.000001969 -0.000000909 23 6 -0.000002403 -0.000003499 -0.000001584 24 6 -0.000002960 -0.000003578 -0.000001610 25 6 -0.000002374 -0.000002102 -0.000001120 26 6 0.000000315 0.000000837 0.000000349 27 6 -0.000000811 -0.000000356 -0.000000231 28 6 -0.000000775 -0.000000154 -0.000000190 29 6 0.000000308 0.000001208 0.000000481 30 6 0.000001340 0.000002496 0.000001107 31 6 0.000001409 0.000002257 0.000001027 32 1 0.000005177 -0.000005154 -0.000000833 33 1 0.000005422 0.000000823 0.000001225 34 1 -0.000001006 -0.000000936 -0.000000489 35 1 -0.000000004 0.000003785 0.000001298 36 1 -0.000000159 0.000003469 0.000001207 37 1 -0.000000202 0.000000840 0.000000247 38 1 -0.000001009 -0.000001831 -0.000000857 39 1 -0.000003715 -0.000004787 -0.000002282 40 1 -0.000002878 -0.000002101 -0.000001216 41 1 -0.000001567 -0.000001512 -0.000000788 42 1 0.000000272 0.000001336 0.000000506 43 1 0.000002180 0.000003639 0.000001622 44 1 0.000003230 0.000001830 0.000001203 45 1 0.000002363 0.000000016 0.000000371 46 1 -0.000003826 0.000001507 -0.000000172 47 1 -0.000003766 0.000004059 0.000000705 48 1 -0.000003093 0.000002945 0.000000466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006353 RMS 0.000002236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000044 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 18 109 DE= 4.09D-12 DEPred=-7.89D-12 R=-5.19D-01 Trust test=-5.19D-01 RLast= 3.94D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00210 0.00261 0.00279 0.00358 0.00627 Eigenvalues --- 0.00920 0.01144 0.01388 0.01690 0.01790 Eigenvalues --- 0.01828 0.01882 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02193 0.02229 0.02238 0.02241 Eigenvalues --- 0.02249 0.02257 0.02269 0.02281 0.02290 Eigenvalues --- 0.02300 0.02311 0.02322 0.02331 0.02535 Eigenvalues --- 0.02638 0.02746 0.03008 0.03897 0.04638 Eigenvalues --- 0.04987 0.05147 0.05387 0.05477 0.05629 Eigenvalues --- 0.05702 0.05883 0.06089 0.06490 0.06850 Eigenvalues --- 0.07531 0.08243 0.08302 0.09635 0.12857 Eigenvalues --- 0.15399 0.15586 0.15895 0.15911 0.15993 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16012 Eigenvalues --- 0.16049 0.16073 0.16236 0.16986 0.17406 Eigenvalues --- 0.18990 0.19374 0.21163 0.22056 0.22167 Eigenvalues --- 0.22875 0.22964 0.23268 0.23923 0.23948 Eigenvalues --- 0.24510 0.24625 0.24800 0.24993 0.25006 Eigenvalues --- 0.25369 0.25618 0.25832 0.26312 0.27280 Eigenvalues --- 0.29503 0.29973 0.30957 0.31674 0.32083 Eigenvalues --- 0.33571 0.34715 0.34888 0.34969 0.35059 Eigenvalues --- 0.35209 0.35226 0.35369 0.35843 0.35948 Eigenvalues --- 0.35971 0.35989 0.36024 0.36105 0.36174 Eigenvalues --- 0.36407 0.36486 0.36601 0.37196 0.38437 Eigenvalues --- 0.39349 0.40906 0.41670 0.42537 0.42934 Eigenvalues --- 0.43309 0.43917 0.46110 0.46322 0.46921 Eigenvalues --- 0.47195 0.47521 0.47611 0.48218 0.48333 Eigenvalues --- 0.48831 0.49423 0.50586 0.52227 0.53118 Eigenvalues --- 0.53288 0.53818 0.54853 0.55833 0.60372 Eigenvalues --- 0.63735 0.68382 1.28913 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-3.54221557D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09778839D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004205 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 -0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 -0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 -0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 -0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 -0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 -0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 -0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 -0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 -0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 -0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 -0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 -0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 -0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 -0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 -0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 -0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 -0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85595 0.00000 0.00000 0.00000 0.00000 1.85596 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12652 0.00000 0.00000 0.00000 0.00000 2.12652 A5 2.23828 0.00000 0.00000 -0.00000 -0.00000 2.23828 A6 1.78433 0.00000 0.00000 0.00000 0.00000 1.78433 A7 1.78512 -0.00000 0.00000 -0.00000 -0.00000 1.78512 A8 1.95843 0.00000 0.00000 -0.00000 -0.00000 1.95843 A9 2.01205 -0.00000 0.00000 -0.00000 -0.00000 2.01205 A10 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A11 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A12 1.92748 0.00000 0.00000 0.00000 0.00000 1.92748 A13 2.13866 0.00000 0.00000 -0.00000 -0.00000 2.13866 A14 2.21698 -0.00000 0.00000 0.00000 0.00000 2.21698 A15 1.97194 0.00000 0.00000 0.00000 0.00000 1.97194 A16 1.87898 -0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.88470 -0.00000 0.00000 -0.00000 -0.00000 1.88470 A18 1.93174 -0.00000 0.00000 -0.00000 -0.00000 1.93174 A19 1.89592 0.00000 0.00000 -0.00000 -0.00000 1.89592 A20 1.89888 0.00000 0.00000 -0.00000 -0.00000 1.89888 A21 1.91452 0.00000 0.00000 -0.00000 -0.00000 1.91452 A22 1.92787 0.00000 0.00000 0.00000 0.00000 1.92787 A23 1.86674 -0.00000 0.00000 -0.00000 -0.00000 1.86674 A24 1.90099 -0.00000 0.00000 -0.00000 -0.00000 1.90099 A25 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A26 1.91438 0.00000 0.00000 0.00000 0.00000 1.91438 A27 1.94144 0.00000 0.00000 0.00000 0.00000 1.94144 A28 1.91691 -0.00000 0.00000 -0.00000 -0.00000 1.91691 A29 1.87947 -0.00000 0.00000 -0.00000 -0.00000 1.87947 A30 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A31 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A32 1.89700 0.00000 0.00000 0.00000 0.00000 1.89700 A33 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A34 1.92685 0.00000 0.00000 -0.00000 -0.00000 1.92685 A35 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A36 1.89886 -0.00000 0.00000 -0.00000 -0.00000 1.89886 A37 1.89673 -0.00000 0.00000 -0.00000 -0.00000 1.89673 A38 1.89439 -0.00000 0.00000 0.00000 0.00000 1.89439 A39 1.98566 0.00000 0.00000 0.00000 0.00000 1.98566 A40 2.14988 0.00000 0.00000 0.00000 0.00000 2.14989 A41 2.14761 -0.00000 0.00000 -0.00000 -0.00000 2.14761 A42 1.92937 -0.00000 0.00000 -0.00000 -0.00000 1.92937 A43 2.10588 0.00000 0.00000 0.00000 0.00000 2.10589 A44 2.24780 0.00000 0.00000 -0.00000 -0.00000 2.24779 A45 1.98937 0.00000 0.00000 0.00000 0.00000 1.98937 A46 2.08545 0.00000 0.00000 -0.00000 -0.00000 2.08545 A47 2.20833 -0.00000 0.00000 -0.00000 -0.00000 2.20833 A48 2.11579 0.00000 0.00000 0.00000 0.00000 2.11579 A49 2.09186 0.00000 0.00000 -0.00000 -0.00000 2.09186 A50 2.07553 -0.00000 0.00000 0.00000 0.00000 2.07553 A51 2.10838 -0.00000 0.00000 -0.00000 -0.00000 2.10838 A52 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A53 2.07639 0.00000 0.00000 0.00000 0.00000 2.07639 A54 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A55 2.10031 -0.00000 0.00000 0.00000 0.00000 2.10031 A56 2.09266 0.00000 0.00000 0.00000 0.00000 2.09266 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09549 -0.00000 0.00000 -0.00000 -0.00000 2.09549 A59 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A60 2.09020 0.00000 0.00000 -0.00000 -0.00000 2.09020 A61 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A62 2.10026 -0.00000 0.00000 0.00000 0.00000 2.10026 A63 2.10810 -0.00000 0.00000 -0.00000 -0.00000 2.10810 A64 2.08179 -0.00000 0.00000 -0.00000 -0.00000 2.08179 A65 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A66 2.10319 0.00000 0.00000 0.00000 0.00000 2.10319 A67 2.13501 -0.00000 0.00000 0.00000 0.00000 2.13501 A68 2.04497 0.00000 0.00000 -0.00000 -0.00000 2.04497 A69 2.08945 -0.00000 0.00000 0.00000 0.00000 2.08945 A70 2.09013 -0.00000 0.00000 -0.00000 -0.00000 2.09013 A71 2.10361 0.00000 0.00000 0.00000 0.00000 2.10361 A72 2.06888 -0.00000 0.00000 0.00000 0.00000 2.06888 A73 2.07449 0.00000 0.00000 0.00000 0.00000 2.07449 A74 2.13982 0.00000 0.00000 -0.00000 -0.00000 2.13982 A75 2.06295 -0.00000 0.00000 0.00000 0.00000 2.06295 A76 2.09924 0.00000 0.00000 -0.00000 -0.00000 2.09924 A77 2.12099 0.00000 0.00000 0.00000 0.00000 2.12099 A78 2.07770 -0.00000 0.00000 -0.00000 -0.00000 2.07770 A79 2.12204 0.00000 0.00000 0.00000 0.00000 2.12204 A80 2.08344 0.00000 0.00000 0.00000 0.00000 2.08344 A81 2.07417 -0.00000 0.00000 0.00000 0.00000 2.07417 A82 2.05734 -0.00000 0.00000 -0.00000 -0.00000 2.05734 A83 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A84 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00036 0.00000 0.00000 0.00000 0.00000 0.00037 D2 3.13328 0.00000 0.00000 0.00001 0.00001 3.13329 D3 0.00539 -0.00000 0.00000 -0.00000 -0.00000 0.00539 D4 -3.11981 0.00000 0.00000 0.00000 0.00000 -3.11981 D5 1.23305 -0.00000 0.00000 0.00001 0.00001 1.23305 D6 -0.86260 0.00000 0.00000 0.00001 0.00001 -0.86260 D7 -2.94506 -0.00000 0.00000 0.00001 0.00001 -2.94505 D8 0.00640 -0.00000 0.00000 0.00000 0.00000 0.00640 D9 3.07635 0.00000 0.00000 -0.00000 -0.00000 3.07635 D10 -0.00823 0.00000 0.00000 -0.00000 -0.00000 -0.00823 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0.00000 -3.14136 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12212 0.00000 0.00000 0.00000 0.00000 3.12212 D122 0.00185 -0.00000 0.00000 -0.00000 -0.00000 0.00185 D123 -0.01631 0.00000 0.00000 0.00000 0.00000 -0.01631 D124 -3.13658 -0.00000 0.00000 -0.00000 -0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000254 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.977723D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901837 8.101479 6.704205 2 9 0 -1.704630 11.027359 3.033238 3 9 0 2.317928 9.179442 -0.077768 4 8 0 1.178728 8.316914 4.486454 5 7 0 1.080392 11.284864 4.982751 6 7 0 2.362978 11.070291 5.339879 7 7 0 2.165373 13.019810 4.214704 8 7 0 -0.479052 7.325826 6.511560 9 7 0 3.573587 4.012756 12.031489 10 6 0 2.969496 12.137816 4.858371 11 6 0 0.983828 12.443672 4.310753 12 6 0 0.046619 10.313053 5.239230 13 6 0 0.063798 9.133625 4.237089 14 6 0 -1.256564 8.316972 4.394169 15 6 0 -1.258382 7.086941 3.485870 16 6 0 -1.425892 7.893481 5.822668 17 6 0 -2.170079 7.374664 8.070931 18 6 0 -0.876430 7.028214 7.795200 19 6 0 2.818875 4.523976 11.315284 20 6 0 0.069651 6.386335 8.713029 21 6 0 -0.205987 6.278591 10.080088 22 6 0 0.689044 5.667146 10.935961 23 6 0 1.889060 5.153208 10.434083 24 6 0 2.177855 5.258764 9.070988 25 6 0 1.273026 5.869930 8.223214 26 6 0 0.190197 9.631058 2.809689 27 6 0 1.219917 9.176784 1.992226 28 6 0 1.314262 9.633879 0.690922 29 6 0 0.417205 10.536730 0.151822 30 6 0 -0.612061 11.000280 0.959345 31 6 0 -0.703515 10.541396 2.257947 32 1 0 4.029046 12.287952 4.982894 33 1 0 0.047258 12.817215 3.931542 34 1 0 1.001546 7.861366 5.326696 35 1 0 -2.084780 8.971391 4.123434 36 1 0 -2.727150 7.231298 8.980376 37 1 0 -1.121322 6.686789 10.484317 38 1 0 0.469762 5.590331 11.990847 39 1 0 3.104865 4.860939 8.684478 40 1 0 1.490012 5.946584 7.168349 41 1 0 1.939326 8.473084 2.379000 42 1 0 0.526708 10.868996 -0.869545 43 1 0 -1.338844 11.711813 0.596611 44 1 0 -0.907941 10.830799 5.206118 45 1 0 0.197112 9.919354 6.241630 46 1 0 -0.406004 6.452280 3.720479 47 1 0 -2.172320 6.512831 3.626476 48 1 0 -1.194020 7.384735 2.440863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844592 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649284 4.215697 4.782661 0.000000 5 N 5.381030 3.409290 5.618999 3.010766 0.000000 6 N 6.196249 4.676310 5.738314 3.116387 1.348558 7 N 7.487604 4.510283 5.761685 4.812957 2.185662 8 N 2.551202 5.225143 7.394473 2.798491 4.521406 9 N 9.328919 12.571108 13.225182 9.010476 10.429971 10 C 7.360140 5.139229 5.791544 4.236091 2.076466 11 C 6.299336 3.296331 5.629755 4.135093 1.343035 12 C 3.966181 2.905771 5.891892 2.415143 1.441834 13 C 3.993366 2.857066 4.868387 1.404375 2.493452 14 C 2.844227 3.065794 5.789565 2.437040 3.823111 15 C 3.753386 3.991354 5.465169 2.907492 5.033197 16 C 1.731700 4.204736 7.105281 2.957839 4.299814 17 C 1.712212 6.239966 9.476324 4.995080 5.949124 18 C 2.538591 6.273385 8.764435 4.102709 5.464255 19 C 8.172339 11.460732 12.317709 7.981816 9.425121 20 C 3.975781 7.546337 9.493908 4.777146 6.239563 21 C 4.689042 8.628721 10.861267 6.112360 7.259503 22 C 6.060376 9.844520 11.674403 6.989792 8.194669 23 C 6.749591 10.109043 11.264701 6.774061 8.244281 24 C 6.283786 9.208952 9.954450 5.600758 7.364237 25 C 4.971587 7.899454 8.997277 4.467662 6.313416 26 C 5.202647 2.364317 3.615052 2.348555 2.872233 27 C 6.351998 3.614043 2.343183 2.638607 3.661517 28 C 7.502220 4.067178 1.343407 4.019805 4.604372 29 C 7.738230 3.611850 2.346847 4.929152 4.933295 30 C 6.830046 2.344242 3.602206 4.779945 4.374149 31 C 5.527659 1.356269 4.054578 3.668433 3.340602 32 H 8.278079 6.185895 6.180700 4.913238 3.114602 33 H 6.214739 2.660761 5.870597 4.673422 2.126148 34 H 4.146273 4.754666 5.716503 0.972072 3.441635 35 H 2.843361 2.357975 6.089107 3.348225 4.013589 36 H 2.443089 7.129100 10.549788 6.052254 6.849071 37 H 4.411443 8.642880 11.384173 6.627361 7.500471 38 H 6.754416 10.701776 12.725915 8.015785 9.050635 39 H 7.106549 9.648445 9.800290 5.768637 7.685576 40 H 4.913994 7.288289 7.977658 3.592760 5.782894 41 H 6.502488 4.497862 2.584180 2.245943 3.927263 42 H 8.762178 4.498407 2.586498 5.968666 5.893122 43 H 7.264995 2.557231 4.498852 5.744074 5.027247 44 H 3.697171 2.322662 6.407235 3.345404 2.051715 45 H 3.622448 3.890768 6.706721 2.571387 2.056593 46 H 4.225122 4.805214 5.411460 2.564167 5.211197 47 H 3.539550 4.577295 6.402699 3.901769 5.932278 48 H 4.648273 3.725633 4.679557 3.268537 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844687 6.685058 0.000000 9 N 9.800613 12.008840 7.607229 0.000000 10 C 1.318834 1.356036 6.146606 10.855191 0.000000 11 C 2.201665 1.318032 5.759855 11.721645 2.082381 12 C 2.439070 3.586825 3.289176 9.913023 3.466702 13 C 3.202039 4.418094 2.955680 9.964667 4.225427 14 C 4.645021 5.818810 2.463786 10.009261 5.716110 15 C 5.693740 6.888558 3.133564 10.287183 6.728302 16 C 4.967972 6.462351 1.301272 8.865905 6.185764 17 C 6.454836 8.095326 2.300780 7.744556 7.708657 18 C 5.732429 7.613917 1.376304 6.844106 7.037339 19 C 8.875109 11.091641 6.465481 1.159261 9.984237 20 C 6.211033 8.284320 2.455643 5.378069 7.506465 21 C 7.213151 9.245005 3.729028 4.819456 8.466436 22 C 7.956893 10.070576 4.867339 3.501111 9.165540 23 C 7.822236 10.031971 5.070937 2.586498 9.002258 24 C 6.908639 9.155189 4.228779 3.502166 8.105196 25 C 6.045277 8.245316 2.849416 4.821269 7.313452 26 C 3.632387 4.166417 4.412011 11.316106 4.266783 27 C 4.012324 4.538959 5.170777 11.532292 4.476999 28 C 4.977539 4.960439 6.513288 12.857295 5.135867 29 C 5.566566 5.072355 7.180492 13.915872 5.588315 30 C 5.295738 4.731808 6.659309 13.745454 5.415158 31 C 4.379659 4.266375 5.336993 12.507552 4.775120 32 H 2.094259 2.144530 6.876225 10.879752 1.077355 33 H 3.224549 2.146541 6.090062 12.472476 3.140075 34 H 3.485810 5.403755 1.970503 8.147481 4.730769 35 H 5.066327 5.870420 3.315025 10.915242 6.009333 36 H 7.341694 8.952948 3.340348 7.705037 8.574183 37 H 7.603991 9.498293 4.074761 5.620175 8.837407 38 H 8.823242 10.887638 5.825356 3.481972 9.999523 39 H 7.091741 9.350332 4.862273 3.484480 8.222552 40 H 5.509786 7.694846 2.492166 5.633037 6.771723 41 H 3.961284 4.908526 4.923699 10.758061 4.542993 42 H 6.478376 5.758543 8.249020 14.924081 6.355008 43 H 6.050920 5.203940 7.413687 14.634340 6.075020 44 H 3.282401 3.901273 3.764700 10.637457 4.106548 45 H 2.613194 4.194676 2.693780 8.933698 3.810655 46 H 5.622788 7.070268 2.925500 9.532120 6.709256 47 H 6.653956 7.842345 3.442649 10.483800 7.719864 48 H 5.885564 6.796037 4.133428 11.228554 6.765426 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436320 1.547783 0.000000 14 C 4.696378 2.529180 1.560433 0.000000 15 C 5.865365 3.896806 2.549785 1.529047 0.000000 16 C 5.366272 2.891888 2.504235 1.499542 2.477738 17 C 7.055559 4.643964 4.773100 3.903977 4.683669 18 C 6.702918 4.263234 4.239921 3.656831 4.326622 19 C 10.730911 8.838396 8.884827 8.882447 9.191982 20 C 7.543678 5.242797 5.251825 4.913121 5.438539 21 C 8.526963 6.306710 6.508812 6.130937 6.726416 22 C 9.481644 7.379017 7.568506 7.321339 7.830206 23 C 9.563759 7.550171 7.588019 7.508989 7.869140 24 C 8.701060 6.691067 6.546019 6.559002 6.807606 25 C 7.655395 5.490863 5.291798 5.200811 5.507411 26 C 3.285398 2.527529 1.516868 2.516051 3.004686 27 C 4.012962 3.634663 2.525448 3.555498 3.569368 28 C 4.594268 4.770252 3.793312 4.696533 4.573525 29 C 4.610228 5.105790 4.333937 5.072113 5.081783 30 C 3.982735 4.384468 3.832074 4.406080 4.702689 31 C 3.267996 3.082676 2.547075 3.133268 3.707955 32 H 3.122399 4.452602 5.121445 6.637240 7.566273 33 H 1.077265 2.825045 3.696278 4.708096 5.894011 34 H 4.693611 2.632547 1.919702 2.485205 3.015899 35 H 4.637691 2.754617 2.157689 1.089726 2.154199 36 H 7.921210 5.584547 5.822972 4.937064 5.689262 37 H 8.699785 6.482654 6.813176 6.306005 7.011217 38 H 10.306134 8.250302 8.534665 8.253744 8.806870 39 H 9.007003 7.137797 6.876278 7.026591 7.142726 40 H 7.115773 4.987076 4.558903 4.567110 4.734420 41 H 4.517767 3.892139 2.721474 3.781401 3.656760 42 H 5.433604 6.152780 5.413272 6.115519 6.038223 43 H 4.441315 5.042812 4.676275 5.094425 5.453782 44 H 2.642315 1.086435 2.182589 2.664606 4.135037 45 H 3.274048 1.087406 2.157157 2.844981 4.211322 46 H 6.178741 4.173372 2.770778 2.157402 1.088295 47 H 6.753102 4.686828 3.498805 2.163998 1.088418 48 H 5.816559 4.236165 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598629 5.684846 0.000000 20 C 3.586408 2.530903 1.466113 4.218809 0.000000 21 C 4.713986 3.015915 2.496426 3.708662 1.398727 22 C 5.964502 4.393017 3.763986 2.446815 2.417087 23 C 6.305803 5.195763 4.257615 1.427237 2.791573 24 C 5.520897 4.937780 3.753298 2.446975 2.417452 25 C 4.140234 3.760636 2.478907 3.709735 1.398107 26 C 3.835226 6.192163 5.724317 10.263401 6.737372 27 C 4.829022 7.189601 6.533416 10.541571 7.367422 28 C 6.072252 8.468129 7.877778 11.884951 8.743557 29 C 6.522443 8.910948 8.509078 12.905198 9.520548 30 C 5.828072 8.133091 7.910506 12.686974 9.048360 31 C 4.498946 6.780101 6.559993 11.430307 7.715594 32 H 7.054994 8.491497 7.722538 10.091730 8.026194 33 H 5.476284 7.188358 7.020939 11.444620 8.013697 34 H 2.477796 4.222193 3.211611 7.092535 3.809383 35 H 2.117408 4.259054 4.326420 9.774868 5.691086 36 H 3.478919 1.076091 2.207045 6.598468 2.933859 37 H 4.824919 2.719834 2.721745 4.570932 2.155494 38 H 6.851601 5.051569 4.634997 2.666802 3.396735 39 H 6.157436 5.875396 4.619373 2.667672 3.397083 40 H 3.755497 4.031169 2.676361 4.581131 2.144024 41 H 4.849689 7.105759 6.273066 9.809497 6.926047 42 H 7.579713 9.970714 9.581138 13.927792 10.589092 43 H 6.472937 8.681433 8.600559 13.558820 9.809221 44 H 3.045693 4.663155 4.600434 9.538715 5.745204 45 H 2.629417 3.927516 3.453225 7.856572 4.313500 46 H 2.745255 4.784264 4.142022 8.473444 5.015590 47 H 2.699372 4.527245 4.395818 9.380050 5.560167 48 H 3.427709 5.714058 5.375583 10.150991 6.475626 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015903 9.055260 9.003814 7.891237 6.680185 27 C 8.708975 9.622358 9.375600 8.147233 7.054313 28 C 10.085909 11.003940 10.739460 9.492784 8.420478 29 C 10.820840 11.835725 11.699297 10.512295 9.362630 30 C 10.278482 11.387188 11.411157 10.322179 9.090536 31 C 8.922159 10.050146 10.129324 9.089886 7.830308 32 H 8.945910 9.509452 9.230361 8.339599 7.699762 33 H 8.978995 10.029818 10.218233 9.385283 8.257466 34 H 5.153450 6.031261 5.848693 4.709243 3.525527 35 H 6.801673 8.063662 8.378198 7.512120 6.140205 36 H 2.910890 4.235713 5.266983 5.287549 4.292787 37 H 1.080678 2.126283 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861934 3.384332 2.136881 1.079676 41 H 8.290050 9.091648 8.712547 7.427749 6.432357 42 H 11.895509 12.901766 12.739633 11.533221 10.403169 43 H 10.988157 12.147118 12.256040 11.217134 9.955629 44 H 6.706036 7.876850 8.209133 7.450298 6.202396 45 H 5.305790 6.352953 6.569285 5.800837 4.634879 46 H 6.365123 7.340214 7.213001 6.060425 4.840754 47 H 6.750589 7.895009 8.042816 7.080920 5.780462 48 H 7.781871 8.869201 8.853059 7.736140 6.466571 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385749 1.380328 32 H 5.149628 5.149239 5.730199 6.281037 6.275900 33 H 3.380914 4.288219 4.715989 4.429871 3.545407 34 H 3.182047 3.591198 4.972926 5.854771 5.615181 35 H 2.708617 3.937672 4.875912 4.948123 4.036924 36 H 7.235132 8.258238 9.529976 9.937616 9.111298 37 H 8.323985 9.154075 10.513230 11.133264 10.468555 38 H 10.034904 10.648841 12.031283 12.830906 12.334177 39 H 8.109407 8.183263 9.480726 10.594543 10.544417 40 H 5.853443 6.107323 7.455474 8.452929 8.277094 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896231 4.194359 5.172794 5.233392 4.260440 45 H 3.444035 4.433393 5.669204 6.124978 5.452127 46 H 3.360004 3.612949 4.718062 5.485957 5.324530 47 H 3.996495 4.612450 5.524009 5.913597 5.448412 48 H 2.664218 3.039706 3.796370 4.215546 3.950410 31 32 33 34 35 31 C 0.000000 32 H 5.733492 0.000000 33 H 2.923001 4.152120 0.000000 34 H 4.416674 5.373883 5.236178 0.000000 35 H 2.802293 7.008360 4.401451 3.493623 0.000000 36 H 7.761629 9.337868 8.024371 5.258283 5.199081 37 H 9.094268 9.389621 9.049119 5.699760 6.827041 38 H 10.982666 10.326570 10.833225 7.060546 8.936075 39 H 9.384649 8.349632 9.759185 4.970032 8.039362 40 H 7.073606 7.171879 7.730720 2.701236 5.585705 41 H 3.358152 5.069557 4.986160 3.153179 4.414158 42 H 3.376682 6.966408 5.203448 6.903963 5.945639 43 H 2.129215 6.955980 3.776898 6.532769 4.528225 44 H 2.969386 5.152374 2.546134 3.532451 2.452458 45 H 4.131318 4.677434 3.708984 2.391555 3.254599 46 H 4.352974 7.437635 6.384544 2.558642 3.053945 47 H 4.501066 8.581890 6.690654 3.844830 2.509811 48 H 3.199775 7.601571 5.768426 3.657283 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266498 0.000000 38 H 4.687852 2.450184 0.000000 39 H 6.302265 4.943056 4.290438 0.000000 40 H 4.766380 4.285162 4.942096 2.466784 0.000000 41 H 8.179009 8.846162 10.141869 7.359696 5.433503 42 H 10.992788 12.211349 13.901699 11.576830 9.474483 43 H 9.606764 11.093463 13.060330 11.493242 9.188473 44 H 5.523672 6.713996 8.682921 7.990046 5.784124 45 H 4.824695 5.494374 7.201964 6.325354 4.279404 46 H 5.801818 6.805599 8.361155 6.284890 3.967166 47 H 5.430311 6.940090 8.820109 7.494052 5.126224 48 H 6.718575 8.074006 9.858512 7.989536 5.623294 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653853 6.242865 4.712687 0.000000 45 H 4.477378 7.181870 6.118685 1.767529 0.000000 46 H 3.373987 6.437830 6.188007 4.650859 4.329036 47 H 4.722756 6.817267 6.074881 4.768519 4.904859 48 H 3.317558 5.104879 4.705938 4.427622 4.775497 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390043 0.0703934 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4044831046 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3646379557 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000010 0.000016 -0.000020 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 219. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3556 3308. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 101. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 1366 31. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000031 0.000004332 0.000001476 2 9 0.000002430 0.000003559 0.000001603 3 9 -0.000001732 -0.000001440 -0.000000833 4 8 -0.000000757 -0.000000962 -0.000000426 5 7 0.000003809 -0.000000924 0.000000303 6 7 0.000003537 -0.000002870 -0.000000347 7 7 0.000005839 -0.000002290 0.000000244 8 7 -0.000001263 0.000000938 0.000000064 9 7 -0.000003288 -0.000006285 -0.000002743 10 6 0.000004884 -0.000003636 -0.000000335 11 6 0.000004999 -0.000000714 0.000000714 12 6 0.000002454 0.000000459 0.000000573 13 6 0.000000225 0.000000652 0.000000218 14 6 -0.000000802 0.000002571 0.000000754 15 6 -0.000003015 0.000002830 0.000000427 16 6 -0.000000675 0.000002366 0.000000685 17 6 -0.000000421 0.000002878 0.000000926 18 6 -0.000000954 0.000001143 0.000000286 19 6 -0.000002803 -0.000005075 -0.000002210 20 6 -0.000001473 -0.000000455 -0.000000408 21 6 -0.000000972 -0.000000403 -0.000000331 22 6 -0.000001479 -0.000001886 -0.000000937 23 6 -0.000002356 -0.000003518 -0.000001604 24 6 -0.000002897 -0.000003545 -0.000001722 25 6 -0.000002491 -0.000002021 -0.000001138 26 6 0.000000305 0.000000909 0.000000343 27 6 -0.000000741 -0.000000398 -0.000000238 28 6 -0.000000752 -0.000000203 -0.000000134 29 6 0.000000317 0.000001253 0.000000420 30 6 0.000001322 0.000002515 0.000001126 31 6 0.000001277 0.000002297 0.000001040 32 1 0.000005156 -0.000005155 -0.000000856 33 1 0.000005397 0.000000819 0.000001253 34 1 -0.000001012 -0.000000925 -0.000000495 35 1 -0.000000019 0.000003796 0.000001293 36 1 -0.000000139 0.000003507 0.000001161 37 1 -0.000000173 0.000000771 0.000000246 38 1 -0.000001025 -0.000001859 -0.000000792 39 1 -0.000003656 -0.000004780 -0.000002293 40 1 -0.000002837 -0.000002078 -0.000001229 41 1 -0.000001589 -0.000001497 -0.000000819 42 1 0.000000268 0.000001341 0.000000493 43 1 0.000002194 0.000003632 0.000001624 44 1 0.000003141 0.000001849 0.000001193 45 1 0.000002408 -0.000000006 0.000000431 46 1 -0.000003800 0.000001504 -0.000000160 47 1 -0.000003768 0.000004053 0.000000713 48 1 -0.000003104 0.000002955 0.000000445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006285 RMS 0.000002235 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 0.000000026 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 18 110 DE= 1.32D-11 DEPred=-1.98D-11 R=-6.67D-01 Trust test=-6.67D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00211 0.00241 0.00283 0.00352 0.00629 Eigenvalues --- 0.00922 0.01143 0.01385 0.01690 0.01788 Eigenvalues --- 0.01828 0.01883 0.01928 0.02109 0.02123 Eigenvalues --- 0.02183 0.02193 0.02229 0.02239 0.02242 Eigenvalues --- 0.02249 0.02257 0.02269 0.02281 0.02291 Eigenvalues --- 0.02300 0.02311 0.02322 0.02327 0.02535 Eigenvalues --- 0.02633 0.02749 0.03002 0.03907 0.04637 Eigenvalues --- 0.04989 0.05172 0.05396 0.05482 0.05625 Eigenvalues --- 0.05703 0.05885 0.06124 0.06534 0.06885 Eigenvalues --- 0.07540 0.08219 0.08344 0.09628 0.12854 Eigenvalues --- 0.15415 0.15596 0.15894 0.15912 0.15990 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16049 0.16076 0.16229 0.17006 0.17395 Eigenvalues --- 0.18987 0.19375 0.21126 0.22055 0.22160 Eigenvalues --- 0.22880 0.22943 0.23257 0.23922 0.23943 Eigenvalues --- 0.24470 0.24621 0.24797 0.24991 0.25005 Eigenvalues --- 0.25382 0.25618 0.25824 0.26309 0.27259 Eigenvalues --- 0.29536 0.29969 0.30963 0.31687 0.32109 Eigenvalues --- 0.33568 0.34682 0.34884 0.34969 0.35052 Eigenvalues --- 0.35162 0.35230 0.35374 0.35843 0.35945 Eigenvalues --- 0.35959 0.35989 0.36023 0.36106 0.36166 Eigenvalues --- 0.36409 0.36486 0.36608 0.37097 0.38460 Eigenvalues --- 0.39348 0.40927 0.41683 0.42503 0.42937 Eigenvalues --- 0.43321 0.43927 0.46113 0.46261 0.46919 Eigenvalues --- 0.47143 0.47420 0.47597 0.48209 0.48331 Eigenvalues --- 0.48832 0.49390 0.50580 0.52235 0.52985 Eigenvalues --- 0.53256 0.53793 0.54872 0.55872 0.60379 Eigenvalues --- 0.63782 0.68399 1.28932 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-1.46369443D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11173963D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002985 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 -0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65388 R6 1.83695 0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 -0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 -0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 -0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 -0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 -0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 -0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 -0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 -0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85596 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 0.000182 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-8.892842D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901846 8.101462 6.704199 2 9 0 -1.704619 11.027372 3.033249 3 9 0 2.317910 9.179431 -0.077779 4 8 0 1.178724 8.316900 4.486445 5 7 0 1.080408 11.284853 4.982747 6 7 0 2.362997 11.070270 5.339857 7 7 0 2.165389 13.019800 4.214701 8 7 0 -0.479054 7.325831 6.511564 9 7 0 3.573595 4.012788 12.031503 10 6 0 2.969515 12.137795 4.858350 11 6 0 0.983842 12.443668 4.310761 12 6 0 0.046632 10.313046 5.239232 13 6 0 0.063798 9.133620 4.237088 14 6 0 -1.256568 8.316976 4.394171 15 6 0 -1.258399 7.086948 3.485868 16 6 0 -1.425895 7.893481 5.822669 17 6 0 -2.170089 7.374645 8.070925 18 6 0 -0.876435 7.028209 7.795199 19 6 0 2.818881 4.524001 11.315295 20 6 0 0.069648 6.386336 8.713031 21 6 0 -0.206013 6.278549 10.080082 22 6 0 0.689021 5.667112 10.935957 23 6 0 1.889062 5.153224 10.434091 24 6 0 2.177880 5.258821 9.071004 25 6 0 1.273048 5.869979 8.223227 26 6 0 0.190195 9.631057 2.809688 27 6 0 1.219908 9.176776 1.992219 28 6 0 1.314251 9.633874 0.690916 29 6 0 0.417199 10.536734 0.151823 30 6 0 -0.612059 11.000290 0.959352 31 6 0 -0.703512 10.541403 2.257953 32 1 0 4.029068 12.287924 4.982860 33 1 0 0.047269 12.817220 3.931566 34 1 0 1.001544 7.861356 5.326690 35 1 0 -2.084781 8.971402 4.123442 36 1 0 -2.727163 7.231273 8.980367 37 1 0 -1.121370 6.686706 10.484304 38 1 0 0.469720 5.590264 11.990838 39 1 0 3.104910 4.861036 8.684502 40 1 0 1.490052 5.946665 7.168368 41 1 0 1.939314 8.473069 2.378988 42 1 0 0.526701 10.869002 -0.869544 43 1 0 -1.338838 11.711830 0.596623 44 1 0 -0.907925 10.830797 5.206128 45 1 0 0.197131 9.919344 6.241629 46 1 0 -0.406022 6.452282 3.720470 47 1 0 -2.172339 6.512843 3.626477 48 1 0 -1.194042 7.384745 2.440861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844603 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649290 4.215698 4.782661 0.000000 5 N 5.381052 3.409284 5.618998 3.010768 0.000000 6 N 6.196275 4.676300 5.738300 3.116385 1.348558 7 N 7.487624 4.510273 5.761691 4.812963 2.185662 8 N 2.551202 5.225140 7.394476 2.798491 4.521400 9 N 9.328920 12.571098 13.225190 9.010476 10.429951 10 C 7.360165 5.139218 5.791535 4.236093 2.076466 11 C 6.299355 3.296324 5.629765 4.135100 1.343035 12 C 3.966202 2.905771 5.891892 2.415143 1.441834 13 C 3.993374 2.857066 4.868387 1.404375 2.493453 14 C 2.844226 3.065795 5.789564 2.437040 3.823110 15 C 3.753373 3.991355 5.465167 2.907491 5.033197 16 C 1.731700 4.204738 7.105281 2.957840 4.299817 17 C 1.712212 6.239972 9.476326 4.995086 5.949143 18 C 2.538591 6.273385 8.764439 4.102713 5.464260 19 C 8.172340 11.460723 12.317716 7.981816 9.425103 20 C 3.975781 7.546334 9.493914 4.777149 6.239561 21 C 4.689041 8.628730 10.861282 6.112376 7.259530 22 C 6.060376 9.844526 11.674418 6.989806 8.194688 23 C 6.749592 10.109036 11.264708 6.774062 8.244267 24 C 6.283787 9.208934 9.954447 5.600744 7.364193 25 C 4.971589 7.899435 8.997273 4.467646 6.313374 26 C 5.202653 2.364317 3.615052 2.348555 2.872230 27 C 6.352001 3.614043 2.343183 2.638607 3.661517 28 C 7.502222 4.067178 1.343407 4.019805 4.604370 29 C 7.738233 3.611850 2.346847 4.929152 4.933291 30 C 6.830051 2.344243 3.602206 4.779945 4.374144 31 C 5.527666 1.356269 4.054578 3.668433 3.340598 32 H 8.278106 6.185882 6.180684 4.913239 3.114602 33 H 6.214753 2.660760 5.870619 4.673432 2.126149 34 H 4.146279 4.754665 5.716504 0.972072 3.441634 35 H 2.843361 2.357977 6.089106 3.348225 4.013587 36 H 2.443088 7.129107 10.549791 6.052262 6.849093 37 H 4.411442 8.642903 11.384196 6.627388 7.500527 38 H 6.754414 10.701789 12.725935 8.015805 9.050669 39 H 7.106552 9.648416 9.800279 5.768611 7.685508 40 H 4.913998 7.288259 7.977642 3.592722 5.782820 41 H 6.502489 4.497862 2.584180 2.245943 3.927265 42 H 8.762180 4.498407 2.586498 5.968666 5.893117 43 H 7.265002 2.557231 4.498852 5.744075 5.027241 44 H 3.697189 2.322663 6.407238 3.345404 2.051715 45 H 3.622475 3.890769 6.706720 2.571385 2.056593 46 H 4.225112 4.805213 5.411454 2.564164 5.211195 47 H 3.539529 4.577298 6.402698 3.901768 5.932277 48 H 4.648261 3.725633 4.679557 3.268539 5.181230 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844685 6.685053 0.000000 9 N 9.800598 12.008817 7.607230 0.000000 10 C 1.318834 1.356036 6.146604 10.855173 0.000000 11 C 2.201665 1.318032 5.759848 11.721622 2.082381 12 C 2.439070 3.586825 3.289168 9.913005 3.466702 13 C 3.202035 4.418096 2.955677 9.964662 4.225426 14 C 4.645019 5.818810 2.463788 10.009263 5.716108 15 C 5.693736 6.888559 3.133572 10.287201 6.728300 16 C 4.967977 6.462354 1.301272 8.865906 6.185769 17 C 6.454862 8.095345 2.300780 7.744557 7.708681 18 C 5.732441 7.613923 1.376304 6.844107 7.037350 19 C 8.875096 11.091622 6.465482 1.159261 9.984223 20 C 6.211038 8.284319 2.455643 5.378070 7.506469 21 C 7.213192 9.245036 3.729031 4.819456 8.466477 22 C 7.956924 10.070599 4.867341 3.501111 9.165572 23 C 7.822228 10.031957 5.070938 2.586498 9.002250 24 C 6.908593 9.155141 4.228778 3.502167 8.105148 25 C 6.045233 8.245271 2.849414 4.821269 7.313407 26 C 3.632376 4.166417 4.412011 11.316104 4.266775 27 C 4.012312 4.538963 5.170778 11.532295 4.476992 28 C 4.977524 4.960442 6.513289 12.857299 5.135856 29 C 5.566551 5.072353 7.180492 13.915873 5.588301 30 C 5.295723 4.731801 6.659309 13.745451 5.415144 31 C 4.379647 4.266369 5.336992 12.507547 4.775108 32 H 2.094259 2.144530 6.876224 10.879738 1.077355 33 H 3.224549 2.146541 6.090054 12.472449 3.140075 34 H 3.485807 5.403757 1.970503 8.147481 4.730770 35 H 5.066324 5.870417 3.315024 10.915242 6.009330 36 H 7.341726 8.952970 3.340348 7.705039 8.574213 37 H 7.604063 9.498357 4.074766 5.620174 8.837481 38 H 8.823293 10.887681 5.825359 3.481972 9.999576 39 H 7.091662 9.350254 4.862271 3.484481 8.222469 40 H 5.509702 7.694769 2.492162 5.633037 6.771639 41 H 3.961275 4.908534 4.923701 10.758068 4.542991 42 H 6.478360 5.758539 8.249021 14.924082 6.354993 43 H 6.050906 5.203930 7.413686 14.634334 6.075004 44 H 3.282402 3.901272 3.764688 10.637434 4.106548 45 H 2.613197 4.194675 2.693771 8.933675 3.810656 46 H 5.622783 7.070269 2.925513 9.532143 6.709253 47 H 6.653952 7.842345 3.442657 10.483820 7.719861 48 H 5.885558 6.796037 4.133436 11.228573 6.765423 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436324 1.547783 0.000000 14 C 4.696379 2.529180 1.560432 0.000000 15 C 5.865367 3.896806 2.549785 1.529047 0.000000 16 C 5.366274 2.891890 2.504236 1.499542 2.477738 17 C 7.055573 4.643979 4.773107 3.903977 4.683662 18 C 6.702920 4.263235 4.239924 3.656832 4.326625 19 C 10.730890 8.838379 8.884823 8.882449 9.191998 20 C 7.543673 5.242791 5.251825 4.913122 5.438547 21 C 8.526987 6.306728 6.508825 6.130941 6.726416 22 C 9.481659 7.379027 7.568516 7.321343 7.830211 23 C 9.563742 7.550157 7.588016 7.508991 7.869155 24 C 8.701015 6.691030 6.546003 6.559003 6.807628 25 C 7.655352 5.490826 5.291781 5.200810 5.507432 26 C 3.285403 2.527529 1.516868 2.516051 3.004685 27 C 4.012971 3.634663 2.525448 3.555497 3.569366 28 C 4.594277 4.770252 3.793312 4.696533 4.573523 29 C 4.610232 5.105790 4.333937 5.072114 5.081782 30 C 3.982736 4.384467 3.832074 4.406080 4.702689 31 C 3.267995 3.082675 2.547075 3.133268 3.707955 32 H 3.122399 4.452602 5.121442 6.637238 7.566269 33 H 1.077265 2.825045 3.696285 4.708098 5.894016 34 H 4.693613 2.632544 1.919701 2.485206 3.015903 35 H 4.637689 2.754617 2.157689 1.089726 2.154199 36 H 7.921227 5.584564 5.822979 4.937064 5.689254 37 H 8.699837 6.482696 6.813202 6.306012 7.011211 38 H 10.306165 8.250324 8.534681 8.253749 8.806870 39 H 9.006933 7.137742 6.876251 7.026589 7.142755 40 H 7.115702 4.987014 4.558869 4.567108 4.734452 41 H 4.517778 3.892140 2.721474 3.781400 3.656758 42 H 5.433609 6.152779 5.413272 6.115519 6.038222 43 H 4.441312 5.042811 4.676275 5.094426 5.453783 44 H 2.642313 1.086435 2.182589 2.664605 4.135036 45 H 3.274046 1.087406 2.157157 2.844983 4.211324 46 H 6.178743 4.173371 2.770776 2.157402 1.088295 47 H 6.753103 4.686828 3.498804 2.163998 1.088418 48 H 5.816562 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598631 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218810 0.000000 21 C 4.713988 3.015913 2.496426 3.708662 1.398727 22 C 5.964504 4.393016 3.763987 2.446815 2.417087 23 C 6.305804 5.195765 4.257615 1.427237 2.791573 24 C 5.520897 4.937783 3.753298 2.446975 2.417453 25 C 4.140234 3.760639 2.478907 3.709736 1.398107 26 C 3.835227 6.192168 5.724320 10.263399 6.737373 27 C 4.829023 7.189605 6.533420 10.541574 7.367426 28 C 6.072252 8.468133 7.877781 11.884954 8.743561 29 C 6.522444 8.910951 8.509080 12.905199 9.520550 30 C 5.828074 8.133095 7.910508 12.686971 9.048361 31 C 4.498947 6.780107 6.559995 11.430303 7.715594 32 H 7.055000 8.491525 7.722552 10.091719 8.026202 33 H 5.476284 7.188365 7.020936 11.444596 8.013687 34 H 2.477798 4.222199 3.211616 7.092535 3.809386 35 H 2.117408 4.259053 4.326419 9.774867 5.691086 36 H 3.478919 1.076091 2.207046 6.598471 2.933861 37 H 4.824924 2.719829 2.721746 4.570932 2.155494 38 H 6.851604 5.051566 4.634997 2.666802 3.396735 39 H 6.157435 5.875400 4.619373 2.667673 3.397083 40 H 3.755496 4.031175 2.676363 4.581131 2.144025 41 H 4.849689 7.105763 6.273070 9.809503 6.926052 42 H 7.579714 9.970717 9.581141 13.927793 10.589095 43 H 6.472938 8.681437 8.600560 13.558815 9.809220 44 H 3.045692 4.663165 4.600430 9.538694 5.745194 45 H 2.629422 3.927537 3.453229 7.856551 4.313493 46 H 2.745256 4.784260 4.142029 8.473467 5.015603 47 H 2.699370 4.527231 4.395818 9.380068 5.560173 48 H 3.427709 5.714052 5.375586 10.151009 6.475634 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782291 2.404398 1.382375 0.000000 26 C 8.015916 9.055271 9.003813 7.891224 6.680171 27 C 8.708989 9.622371 9.375603 8.147225 7.054303 28 C 10.085923 11.003953 10.739464 9.492777 8.420470 29 C 10.820853 11.835737 11.699299 10.512286 9.362620 30 C 10.278494 11.387197 11.411155 10.322167 9.090523 31 C 8.922170 10.050155 10.129321 9.089871 7.830293 32 H 8.945958 9.509491 9.230356 8.339550 7.699717 33 H 8.979010 10.029825 10.218213 9.385240 8.257424 34 H 5.153466 6.031273 5.848693 4.709230 3.525511 35 H 6.801675 8.063664 8.378198 7.512117 6.140202 36 H 2.910885 4.235711 5.266986 5.287554 4.292793 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384331 2.136880 1.079676 41 H 8.290066 9.091663 8.712552 7.427744 6.432350 42 H 11.895522 12.901777 12.739635 11.533213 10.403161 43 H 10.988168 12.147126 12.256037 11.217119 9.955615 44 H 6.706047 7.876853 8.209115 7.450260 6.202358 45 H 5.305811 6.352964 6.569267 5.800793 4.634834 46 H 6.365128 7.340223 7.213021 6.060455 4.840783 47 H 6.750581 7.895007 8.042831 7.080949 5.780491 48 H 7.781874 8.869208 8.853075 7.736162 6.466592 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380329 32 H 5.149618 5.149228 5.730182 6.281017 6.275881 33 H 3.380928 4.288237 4.716009 4.429890 3.545421 34 H 3.182047 3.591198 4.972927 5.854772 5.615181 35 H 2.708617 3.937671 4.875912 4.948123 4.036924 36 H 7.235137 8.258242 9.529980 9.937619 9.111303 37 H 8.324009 9.154099 10.513253 11.133287 10.468578 38 H 10.034921 10.648860 12.031302 12.830924 12.334193 39 H 8.109383 8.183245 9.480710 10.594525 10.544394 40 H 5.853415 6.107300 7.455455 8.452909 8.277070 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896233 4.194361 5.172797 5.233395 4.260443 45 H 3.444035 4.433392 5.669203 6.124977 5.452127 46 H 3.360001 3.612944 4.718057 5.485953 5.324528 47 H 3.996495 4.612449 5.524008 5.913598 5.448414 48 H 2.664219 3.039706 3.796370 4.215546 3.950410 31 32 33 34 35 31 C 0.000000 32 H 5.733478 0.000000 33 H 2.923011 4.152120 0.000000 34 H 4.416674 5.373883 5.236182 0.000000 35 H 2.802294 7.008356 4.401451 3.493623 0.000000 36 H 7.761634 9.337903 8.024380 5.258290 5.199079 37 H 9.094292 9.389704 9.049160 5.699785 6.827047 38 H 10.982681 10.326633 10.833246 7.060564 8.936078 39 H 9.384625 8.349544 9.759121 4.970008 8.039358 40 H 7.073579 7.171793 7.730656 2.701197 5.585700 41 H 3.358152 5.069550 4.986179 3.153181 4.414158 42 H 3.376682 6.966387 5.203466 6.903964 5.945639 43 H 2.129215 6.955960 3.776907 6.532769 4.528226 44 H 2.969388 5.152375 2.546131 3.532447 2.452457 45 H 4.131318 4.677436 3.708981 2.391549 3.254602 46 H 4.352972 7.437631 6.384549 2.558647 3.053945 47 H 4.501068 8.581887 6.690659 3.844833 2.509812 48 H 3.199775 7.601565 5.768435 3.657289 2.478300 36 37 38 39 40 36 H 0.000000 37 H 2.266485 0.000000 38 H 4.687847 2.450182 0.000000 39 H 6.302273 4.943056 4.290438 0.000000 40 H 4.766389 4.285163 4.942096 2.466783 0.000000 41 H 8.179013 8.846187 10.141889 7.359681 5.433481 42 H 10.992791 12.211372 13.901717 11.576813 9.474465 43 H 9.606769 11.093485 13.060344 11.493219 9.188449 44 H 5.523683 6.714029 8.682936 7.989993 5.784067 45 H 4.824719 5.494423 7.201988 6.325290 4.279331 46 H 5.801813 6.805596 8.361159 6.284928 3.967209 47 H 5.430295 6.940069 8.820099 7.494093 5.126271 48 H 6.718567 8.074002 9.858515 7.989565 5.623323 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653855 6.242868 4.712690 0.000000 45 H 4.477377 7.181869 6.118685 1.767529 0.000000 46 H 3.373982 6.437827 6.188006 4.650858 4.329036 47 H 4.722754 6.817268 6.074884 4.768518 4.904861 48 H 3.317559 5.104879 4.705937 4.427622 4.775499 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390043 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4044333550 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3645882072 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000009 -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= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3192 441. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1365 9. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000072 0.000004258 0.000001526 2 9 0.000002343 0.000003530 0.000001677 3 9 -0.000001752 -0.000001429 -0.000000788 4 8 -0.000000707 -0.000000990 -0.000000499 5 7 0.000003410 -0.000000926 0.000000282 6 7 0.000003897 -0.000002962 -0.000000158 7 7 0.000005786 -0.000002528 0.000000345 8 7 -0.000001016 0.000000806 0.000000067 9 7 -0.000003175 -0.000006366 -0.000002661 10 6 0.000004783 -0.000003393 -0.000000532 11 6 0.000005272 -0.000000362 0.000000570 12 6 0.000002367 0.000000310 0.000000581 13 6 0.000000274 0.000000788 0.000000345 14 6 -0.000000784 0.000002503 0.000000684 15 6 -0.000003022 0.000002770 0.000000415 16 6 -0.000000929 0.000002563 0.000000606 17 6 -0.000000317 0.000002988 0.000000867 18 6 -0.000001244 0.000001122 0.000000397 19 6 -0.000003149 -0.000004866 -0.000002493 20 6 -0.000001484 -0.000000423 -0.000000451 21 6 -0.000000913 -0.000000418 -0.000000204 22 6 -0.000001193 -0.000001963 -0.000000956 23 6 -0.000002392 -0.000003507 -0.000001527 24 6 -0.000002948 -0.000003616 -0.000001543 25 6 -0.000002340 -0.000002126 -0.000001115 26 6 0.000000253 0.000000874 0.000000411 27 6 -0.000000680 -0.000000405 -0.000000344 28 6 -0.000000845 -0.000000088 -0.000000232 29 6 0.000000304 0.000001196 0.000000527 30 6 0.000001424 0.000002456 0.000001045 31 6 0.000001343 0.000002354 0.000000931 32 1 0.000005103 -0.000005196 -0.000000819 33 1 0.000005407 0.000000761 0.000001238 34 1 -0.000001034 -0.000000928 -0.000000484 35 1 -0.000000027 0.000003814 0.000001301 36 1 -0.000000084 0.000003484 0.000001123 37 1 -0.000000186 0.000000861 0.000000238 38 1 -0.000001009 -0.000001814 -0.000000870 39 1 -0.000003722 -0.000004800 -0.000002302 40 1 -0.000002877 -0.000002111 -0.000001266 41 1 -0.000001549 -0.000001529 -0.000000769 42 1 0.000000263 0.000001325 0.000000545 43 1 0.000002186 0.000003624 0.000001639 44 1 0.000003183 0.000001871 0.000001188 45 1 0.000002385 -0.000000022 0.000000465 46 1 -0.000003808 0.000001491 -0.000000165 47 1 -0.000003775 0.000004059 0.000000710 48 1 -0.000003093 0.000002958 0.000000456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006366 RMS 0.000002238 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 0.000000072 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 18 111 DE= -2.59D-11 DEPred=-8.89D-12 R= 2.91D+00 Trust test= 2.91D+00 RLast= 8.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00199 0.00266 0.00315 0.00360 0.00629 Eigenvalues --- 0.00921 0.01144 0.01383 0.01690 0.01790 Eigenvalues --- 0.01827 0.01879 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02237 0.02242 Eigenvalues --- 0.02249 0.02257 0.02269 0.02281 0.02291 Eigenvalues --- 0.02300 0.02311 0.02322 0.02328 0.02525 Eigenvalues --- 0.02626 0.02751 0.03015 0.03903 0.04632 Eigenvalues --- 0.04985 0.05134 0.05397 0.05476 0.05626 Eigenvalues --- 0.05702 0.05907 0.06097 0.06518 0.06817 Eigenvalues --- 0.07546 0.08192 0.08272 0.09632 0.12849 Eigenvalues --- 0.15350 0.15577 0.15893 0.15911 0.15990 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16076 0.16225 0.17011 0.17395 Eigenvalues --- 0.19000 0.19374 0.21192 0.22053 0.22130 Eigenvalues --- 0.22865 0.22952 0.23286 0.23920 0.23943 Eigenvalues --- 0.24484 0.24623 0.24804 0.24989 0.25008 Eigenvalues --- 0.25385 0.25629 0.25821 0.26280 0.27255 Eigenvalues --- 0.29517 0.29960 0.30937 0.31638 0.32096 Eigenvalues --- 0.33586 0.34701 0.34873 0.34969 0.35057 Eigenvalues --- 0.35179 0.35233 0.35376 0.35843 0.35947 Eigenvalues --- 0.35962 0.35989 0.36025 0.36108 0.36170 Eigenvalues --- 0.36409 0.36486 0.36607 0.37147 0.38479 Eigenvalues --- 0.39345 0.40916 0.41644 0.42500 0.42939 Eigenvalues --- 0.43254 0.43938 0.46121 0.46287 0.46946 Eigenvalues --- 0.47151 0.47427 0.47598 0.48215 0.48330 Eigenvalues --- 0.48830 0.49421 0.50566 0.52295 0.53015 Eigenvalues --- 0.53265 0.53795 0.54855 0.55829 0.60371 Eigenvalues --- 0.63643 0.68389 1.28875 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-1.07412846D-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= 1.98614225D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006419 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 -0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 -0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 -0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 -0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05307 0.00000 0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 -0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 -0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 -0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 -0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 -0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 -0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 -0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 -0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 -0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 -0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 -0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 -0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85595 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.01043 D103 -0.00195 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D104 3.13706 -0.00000 0.00000 -0.00000 -0.00000 3.13706 D105 0.02911 -0.00000 0.00000 -0.00000 -0.00000 0.02911 D106 -3.13400 -0.00000 0.00000 -0.00000 -0.00000 -3.13400 D107 -3.11849 -0.00000 0.00000 -0.00000 -0.00000 -3.11849 D108 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D109 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D110 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D111 0.00276 0.00000 0.00000 -0.00000 -0.00000 0.00276 D112 -3.14010 0.00000 0.00000 -0.00000 -0.00000 -3.14010 D113 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13831 D114 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 D115 0.00455 0.00000 0.00000 0.00000 0.00000 0.00455 D116 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D117 -0.00481 0.00000 0.00000 -0.00000 -0.00000 -0.00481 D118 3.13356 0.00000 0.00000 -0.00000 -0.00000 3.13355 D119 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12212 0.00000 0.00000 0.00000 0.00000 3.12212 D122 0.00185 -0.00000 0.00000 -0.00000 -0.00000 0.00185 D123 -0.01631 0.00000 0.00000 0.00000 0.00000 -0.01631 D124 -3.13658 -0.00000 0.00000 -0.00000 -0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000401 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-5.199309D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901826 8.101497 6.704209 2 9 0 -1.704637 11.027345 3.033228 3 9 0 2.317950 9.179455 -0.077756 4 8 0 1.178734 8.316922 4.486461 5 7 0 1.080374 11.284875 4.982753 6 7 0 2.362961 11.070313 5.339884 7 7 0 2.165342 13.019831 4.214710 8 7 0 -0.479051 7.325818 6.511557 9 7 0 3.573577 4.012723 12.031477 10 6 0 2.969471 12.137844 4.858378 11 6 0 0.983802 12.443682 4.310755 12 6 0 0.046608 10.313055 5.239230 13 6 0 0.063800 9.133625 4.237091 14 6 0 -1.256558 8.316965 4.394166 15 6 0 -1.258366 7.086932 3.485871 16 6 0 -1.425888 7.893478 5.822666 17 6 0 -2.170069 7.374683 8.070936 18 6 0 -0.876425 7.028219 7.795201 19 6 0 2.818867 4.523950 11.315275 20 6 0 0.069654 6.386334 8.713028 21 6 0 -0.205957 6.278642 10.080096 22 6 0 0.689071 5.667189 10.935967 23 6 0 1.889055 5.153191 10.434076 24 6 0 2.177824 5.258695 9.070972 25 6 0 1.272998 5.869869 8.223201 26 6 0 0.190201 9.631058 2.809690 27 6 0 1.219929 9.176791 1.992232 28 6 0 1.314277 9.633886 0.690929 29 6 0 0.417216 10.536730 0.151824 30 6 0 -0.612057 11.000272 0.959341 31 6 0 -0.703515 10.541389 2.257944 32 1 0 4.029019 12.287989 4.982904 33 1 0 0.047229 12.817216 3.931540 34 1 0 1.001550 7.861371 5.326702 35 1 0 -2.084777 8.971379 4.123427 36 1 0 -2.727136 7.231325 8.980384 37 1 0 -1.121267 6.686889 10.484333 38 1 0 0.469811 5.590415 11.990861 39 1 0 3.104810 4.860823 8.684453 40 1 0 1.489961 5.946484 7.168328 41 1 0 1.939342 8.473096 2.379011 42 1 0 0.526722 10.868995 -0.869543 43 1 0 -1.338844 11.711800 0.596603 44 1 0 -0.907955 10.830794 5.206112 45 1 0 0.197100 9.919360 6.241631 46 1 0 -0.405984 6.452277 3.720483 47 1 0 -2.172300 6.512816 3.626474 48 1 0 -1.194003 7.384725 2.440863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844579 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649278 4.215698 4.782662 0.000000 5 N 5.381006 3.409289 5.618997 3.010768 0.000000 6 N 6.196228 4.676309 5.738309 3.116390 1.348558 7 N 7.487577 4.510281 5.761687 4.812962 2.185662 8 N 2.551202 5.225145 7.394473 2.798491 4.521414 9 N 9.328918 12.571115 13.225174 9.010475 10.429993 10 C 7.360117 5.139228 5.791542 4.236095 2.076466 11 C 6.299310 3.296330 5.629756 4.135097 1.343035 12 C 3.966159 2.905772 5.891891 2.415144 1.441834 13 C 3.993357 2.857066 4.868387 1.404375 2.493453 14 C 2.844228 3.065793 5.789567 2.437041 3.823111 15 C 3.753399 3.991353 5.465173 2.907492 5.033198 16 C 1.731700 4.204733 7.105282 2.957838 4.299811 17 C 1.712212 6.239957 9.476323 4.995073 5.949106 18 C 2.538590 6.273382 8.764433 4.102705 5.464252 19 C 8.172337 11.460738 12.317702 7.981815 9.425142 20 C 3.975780 7.546338 9.493905 4.777143 6.239568 21 C 4.689043 8.628706 10.861251 6.112341 7.259471 22 C 6.060377 9.844510 11.674388 6.989776 8.194648 23 C 6.749590 10.109048 11.264696 6.774059 8.244297 24 C 6.283783 9.208972 9.954457 5.600774 7.364291 25 C 4.971585 7.899473 8.997286 4.467681 6.313469 26 C 5.202641 2.364318 3.615052 2.348556 2.872232 27 C 6.351996 3.614044 2.343183 2.638608 3.661517 28 C 7.502219 4.067178 1.343407 4.019805 4.604371 29 C 7.738227 3.611849 2.346847 4.929152 4.933293 30 C 6.830040 2.344242 3.602206 4.779945 4.374147 31 C 5.527651 1.356269 4.054578 3.668434 3.340601 32 H 8.278057 6.185893 6.180697 4.913243 3.114602 33 H 6.214711 2.660759 5.870599 4.673424 2.126148 34 H 4.146268 4.754667 5.716503 0.972072 3.441640 35 H 2.843361 2.357972 6.089108 3.348225 4.013587 36 H 2.443090 7.129091 10.549787 6.052247 6.849048 37 H 4.411445 8.642849 11.384148 6.627328 7.500406 38 H 6.754418 10.701757 12.725892 8.015761 9.050593 39 H 7.106546 9.648477 9.800307 5.768667 7.685659 40 H 4.913989 7.288323 7.977681 3.592804 5.782985 41 H 6.502487 4.497863 2.584180 2.245944 3.927263 42 H 8.762175 4.498407 2.586498 5.968667 5.893119 43 H 7.264988 2.557231 4.498852 5.744075 5.027245 44 H 3.697145 2.322662 6.407234 3.345403 2.051715 45 H 3.622423 3.890768 6.706721 2.571388 2.056594 46 H 4.225136 4.805212 5.411463 2.564167 5.211197 47 H 3.539571 4.577294 6.402705 3.901769 5.932278 48 H 4.648284 3.725631 4.679563 3.268539 5.181232 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844698 6.685066 0.000000 9 N 9.800642 12.008870 7.607227 0.000000 10 C 1.318834 1.356036 6.146617 10.855223 0.000000 11 C 2.201665 1.318032 5.759862 11.721670 2.082380 12 C 2.439070 3.586825 3.289183 9.913038 3.466703 13 C 3.202039 4.418096 2.955681 9.964669 4.225429 14 C 4.645022 5.818811 2.463785 10.009257 5.716111 15 C 5.693742 6.888561 3.133557 10.287168 6.728305 16 C 4.967971 6.462349 1.301273 8.865904 6.185764 17 C 6.454819 8.095305 2.300781 7.744554 7.708638 18 C 5.732428 7.613913 1.376303 6.844105 7.037337 19 C 8.875134 11.091669 6.465480 1.159261 9.984266 20 C 6.211040 8.284326 2.455642 5.378068 7.506472 21 C 7.213117 9.244969 3.729025 4.819456 8.466400 22 C 7.956871 10.070552 4.867336 3.501110 9.165515 23 C 7.822258 10.031993 5.070936 2.586497 9.002282 24 C 6.908704 9.155254 4.228780 3.502165 8.105266 25 C 6.045341 8.245376 2.849418 4.821268 7.313519 26 C 3.632385 4.166418 4.412012 11.316107 4.266783 27 C 4.012321 4.538961 5.170777 11.532289 4.476999 28 C 4.977534 4.960441 6.513288 12.857291 5.135865 29 C 5.566561 5.072355 7.180492 13.915870 5.588312 30 C 5.295734 4.731806 6.659310 13.745456 5.415155 31 C 4.379657 4.266374 5.336994 12.507555 4.775118 32 H 2.094258 2.144530 6.876236 10.879790 1.077355 33 H 3.224549 2.146541 6.090067 12.472498 3.140075 34 H 3.485817 5.403762 1.970503 8.147480 4.730777 35 H 5.066326 5.870418 3.315026 10.915242 6.009332 36 H 7.341673 8.952921 3.340348 7.705035 8.574158 37 H 7.603921 9.498217 4.074754 5.620176 8.837331 38 H 8.823196 10.887588 5.825352 3.481972 9.999472 39 H 7.091843 9.350434 4.862276 3.484478 8.222663 40 H 5.509896 7.694948 2.492171 5.633037 6.771835 41 H 3.961282 4.908530 4.923699 10.758056 4.542995 42 H 6.478371 5.758541 8.249020 14.924078 6.355004 43 H 6.050916 5.203937 7.413688 14.634343 6.075016 44 H 3.282402 3.901272 3.764705 10.637473 4.106548 45 H 2.613196 4.194676 2.693789 8.933716 3.810656 46 H 5.622790 7.070271 2.925492 9.532101 6.709259 47 H 6.653957 7.842347 3.442640 10.483780 7.719866 48 H 5.885565 6.796040 4.133422 11.228539 6.765429 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436322 1.547783 0.000000 14 C 4.696378 2.529180 1.560433 0.000000 15 C 5.865367 3.896806 2.549786 1.529047 0.000000 16 C 5.366269 2.891885 2.504233 1.499542 2.477739 17 C 7.055538 4.643948 4.773093 3.903977 4.683677 18 C 6.702914 4.263230 4.239918 3.656830 4.326621 19 C 10.730933 8.838410 8.884829 8.882444 9.191968 20 C 7.543682 5.242799 5.251824 4.913119 5.438533 21 C 8.526931 6.306684 6.508795 6.130932 6.726419 22 C 9.481622 7.379000 7.568493 7.321335 7.830205 23 C 9.563776 7.550182 7.588020 7.508986 7.869128 24 C 8.701115 6.691105 6.546036 6.559002 6.807585 25 C 7.655448 5.490903 5.291818 5.200812 5.507390 26 C 3.285400 2.527529 1.516868 2.516052 3.004687 27 C 4.012964 3.634662 2.525448 3.555500 3.569371 28 C 4.594270 4.770251 3.793313 4.696535 4.573529 29 C 4.610228 5.105789 4.333937 5.072114 5.081786 30 C 3.982735 4.384467 3.832075 4.406080 4.702690 31 C 3.267996 3.082675 2.547076 3.133267 3.707956 32 H 3.122398 4.452602 5.121446 6.637241 7.566276 33 H 1.077265 2.825044 3.696279 4.708093 5.894010 34 H 4.693617 2.632550 1.919702 2.485205 3.015897 35 H 4.637689 2.754616 2.157690 1.089726 2.154199 36 H 7.921185 5.584528 5.822963 4.937065 5.689272 37 H 8.699716 6.482602 6.813145 6.305996 7.011228 38 H 10.306090 8.250270 8.534643 8.253739 8.806873 39 H 9.007089 7.137856 6.876307 7.026593 7.142697 40 H 7.115863 4.987146 4.558942 4.567113 4.734386 41 H 4.517770 3.892139 2.721473 3.781403 3.656764 42 H 5.433604 6.152779 5.413272 6.115520 6.038226 43 H 4.441313 5.042811 4.676275 5.094424 5.453783 44 H 2.642314 1.086435 2.182588 2.664604 4.135036 45 H 3.274047 1.087406 2.157157 2.844981 4.211323 46 H 6.178743 4.173372 2.770777 2.157402 1.088295 47 H 6.753103 4.686827 3.498805 2.163998 1.088418 48 H 5.816561 4.236165 2.804845 2.165266 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222943 1.367327 0.000000 19 C 7.716244 6.598628 5.684845 0.000000 20 C 3.586408 2.530903 1.466113 4.218808 0.000000 21 C 4.713984 3.015918 2.496426 3.708661 1.398726 22 C 5.964500 4.393019 3.763986 2.446814 2.417086 23 C 6.305802 5.195762 4.257614 1.427237 2.791572 24 C 5.520898 4.937777 3.753297 2.446974 2.417452 25 C 4.140235 3.760632 2.478906 3.709735 1.398107 26 C 3.835225 6.192157 5.724315 10.263401 6.737371 27 C 4.829023 7.189598 6.533414 10.541568 7.367420 28 C 6.072253 8.468127 7.877776 11.884947 8.743555 29 C 6.522443 8.910944 8.509076 12.905196 9.520546 30 C 5.828071 8.133086 7.910504 12.686976 9.048359 31 C 4.498944 6.780095 6.559991 11.430310 7.715593 32 H 7.054994 8.491478 7.722537 10.091763 8.026202 33 H 5.476278 7.188336 7.020933 11.444639 8.013699 34 H 2.477795 4.222186 3.211607 7.092533 3.809379 35 H 2.117408 4.259055 4.326420 9.774867 5.691087 36 H 3.478919 1.076091 2.207045 6.598466 2.933859 37 H 4.824914 2.719840 2.721744 4.570933 2.155493 38 H 6.851599 5.051572 4.634997 2.666801 3.396734 39 H 6.157438 5.875392 4.619372 2.667672 3.397083 40 H 3.755499 4.031163 2.676360 4.581131 2.144024 41 H 4.849690 7.105757 6.273063 9.809492 6.926044 42 H 7.579713 9.970711 9.581136 13.927789 10.589090 43 H 6.472935 8.681427 8.600557 13.558823 9.809220 44 H 3.045688 4.663137 4.600429 9.538729 5.745207 45 H 2.629414 3.927496 3.453221 7.856588 4.313504 46 H 2.745257 4.784273 4.142022 8.473427 5.015583 47 H 2.699373 4.527258 4.395817 9.380032 5.560160 48 H 3.427709 5.714065 5.375582 10.150978 6.475621 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398588 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408831 2.782292 2.404397 1.382375 0.000000 26 C 8.015887 9.055247 9.003814 7.891252 6.680201 27 C 8.708959 9.622344 9.375597 8.147245 7.054326 28 C 10.085893 11.003925 10.739457 9.492794 8.420490 29 C 10.820825 11.835712 11.699296 10.512307 9.362643 30 C 10.278467 11.387175 11.411158 10.322194 9.090551 31 C 8.922144 10.050134 10.129326 9.089902 7.830325 32 H 8.945873 9.509426 9.230388 8.339676 7.699833 33 H 8.978964 10.029797 10.218247 9.385331 8.257511 34 H 5.153433 6.031246 5.848691 4.709257 3.525546 35 H 6.801670 8.063660 8.378198 7.512123 6.140209 36 H 2.910896 4.235717 5.266981 5.287543 4.292781 37 H 1.080678 2.126284 3.378875 3.862814 3.393044 38 H 2.140407 1.080172 2.151511 3.398985 3.862443 39 H 3.862539 3.399314 2.150516 1.080279 2.141602 40 H 3.385981 3.861934 3.384332 2.136882 1.079676 41 H 8.290033 9.091633 8.712542 7.427759 6.432368 42 H 11.895494 12.901752 12.739631 11.533232 10.403181 43 H 10.988143 12.147107 12.256042 11.217150 9.955645 44 H 6.706013 7.876836 8.209145 7.450333 6.202431 45 H 5.305761 6.352935 6.569298 5.800883 4.634927 46 H 6.365126 7.340212 7.212986 6.060398 4.840727 47 H 6.750598 7.895012 8.042800 7.080886 5.780429 48 H 7.781873 8.869199 8.853048 7.736121 6.466553 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711196 2.385749 1.380329 32 H 5.149627 5.149238 5.730196 6.281033 6.275896 33 H 3.380916 4.288221 4.715991 4.429872 3.545407 34 H 3.182047 3.591198 4.972926 5.854772 5.615182 35 H 2.708617 3.937673 4.875913 4.948123 4.036923 36 H 7.235126 8.258234 9.529974 9.937612 9.111293 37 H 8.323955 9.154048 10.513203 11.133237 10.468526 38 H 10.034883 10.648819 12.031261 12.830885 12.334157 39 H 8.109434 8.183286 9.480747 10.594566 10.544443 40 H 5.853476 6.107353 7.455501 8.452956 8.277123 41 H 2.141461 1.078118 2.141906 3.396441 3.861569 42 H 3.896472 3.396152 2.140283 1.079621 2.158441 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896231 4.194358 5.172793 5.233391 4.260439 45 H 3.444036 4.433393 5.669204 6.124977 5.452127 46 H 3.360004 3.612952 4.718064 5.485959 5.324531 47 H 3.996496 4.612454 5.524013 5.913600 5.448414 48 H 2.664220 3.039710 3.796375 4.215550 3.950411 31 32 33 34 35 31 C 0.000000 32 H 5.733489 0.000000 33 H 2.923001 4.152120 0.000000 34 H 4.416675 5.373891 5.236182 0.000000 35 H 2.802292 7.008359 4.401447 3.493623 0.000000 36 H 7.761622 9.337844 8.024345 5.258276 5.199082 37 H 9.094238 9.389541 9.049055 5.699731 6.827033 38 H 10.982646 10.326515 10.833184 7.060525 8.936071 39 H 9.384678 8.349755 9.759260 4.970058 8.039368 40 H 7.073638 7.171999 7.730797 2.701282 5.585711 41 H 3.358151 5.069558 4.986162 3.153180 4.414159 42 H 3.376682 6.966403 5.203449 6.903964 5.945639 43 H 2.129215 6.955975 3.776897 6.532770 4.528224 44 H 2.969385 5.152374 2.546131 3.532453 2.452456 45 H 4.131318 4.677435 3.708982 2.391559 3.254599 46 H 4.352974 7.437640 6.384543 2.558639 3.053945 47 H 4.501067 8.581893 6.690653 3.844828 2.509812 48 H 3.199776 7.601574 5.768426 3.657282 2.478300 36 37 38 39 40 36 H 0.000000 37 H 2.266515 0.000000 38 H 4.687859 2.450185 0.000000 39 H 6.302258 4.943057 4.290438 0.000000 40 H 4.766370 4.285161 4.942097 2.466785 0.000000 41 H 8.179007 8.846136 10.141846 7.359717 5.433532 42 H 10.992785 12.211322 13.901678 11.576852 9.474509 43 H 9.606758 11.093434 13.060310 11.493270 9.188502 44 H 5.523651 6.713946 8.682893 7.990099 5.784183 45 H 4.824672 5.494314 7.201929 6.325421 4.279486 46 H 5.801829 6.805611 8.361158 6.284854 3.967123 47 H 5.430327 6.940116 8.820121 7.494005 5.126170 48 H 6.718584 8.074013 9.858513 7.989511 5.623266 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653852 6.242864 4.712686 0.000000 45 H 4.477378 7.181870 6.118685 1.767529 0.000000 46 H 3.373990 6.437832 6.188007 4.650857 4.329036 47 H 4.722760 6.817271 6.074883 4.768517 4.904859 48 H 3.317563 5.104882 4.705938 4.427620 4.775498 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390045 0.0703932 0.0657193 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4045469974 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3647018468 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000029 0.000022 -0.000030 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2373. Iteration 1 A*A^-1 deviation from orthogonality is 5.65D-15 for 1366 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2373. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3010 1522. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 A.U. after 4 cycles NFock= 4 Conv=0.84D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000141 0.000004421 0.000001494 2 9 0.000002465 0.000003571 0.000001590 3 9 -0.000001636 -0.000001484 -0.000000926 4 8 -0.000000632 -0.000001041 -0.000000365 5 7 0.000003910 -0.000000891 0.000000271 6 7 0.000003363 -0.000002747 -0.000000289 7 7 0.000006090 -0.000002105 0.000000150 8 7 -0.000001575 0.000001113 -0.000000072 9 7 -0.000003413 -0.000006209 -0.000002808 10 6 0.000004833 -0.000003816 -0.000000322 11 6 0.000004783 -0.000001090 0.000000836 12 6 0.000002487 0.000000376 0.000000518 13 6 -0.000000069 0.000000935 0.000000128 14 6 -0.000000747 0.000002573 0.000000720 15 6 -0.000003002 0.000002920 0.000000521 16 6 -0.000000191 0.000002032 0.000000974 17 6 -0.000000544 0.000002883 0.000000924 18 6 -0.000000700 0.000001161 0.000000036 19 6 -0.000002607 -0.000005183 -0.000002151 20 6 -0.000001443 -0.000000485 -0.000000409 21 6 -0.000001001 -0.000000416 -0.000000353 22 6 -0.000001498 -0.000001897 -0.000000999 23 6 -0.000002378 -0.000003507 -0.000001566 24 6 -0.000002954 -0.000003484 -0.000001746 25 6 -0.000002493 -0.000002003 -0.000001159 26 6 0.000000453 0.000000780 0.000000376 27 6 -0.000000715 -0.000000444 -0.000000179 28 6 -0.000000942 -0.000000148 0.000000051 29 6 0.000000455 0.000001214 0.000000298 30 6 0.000001293 0.000002530 0.000001152 31 6 0.000001176 0.000002329 0.000001101 32 1 0.000005205 -0.000005107 -0.000000869 33 1 0.000005375 0.000000925 0.000001266 34 1 -0.000001019 -0.000000940 -0.000000542 35 1 -0.000000056 0.000003793 0.000001295 36 1 -0.000000183 0.000003500 0.000001256 37 1 -0.000000192 0.000000742 0.000000268 38 1 -0.000001046 -0.000001876 -0.000000758 39 1 -0.000003637 -0.000004757 -0.000002294 40 1 -0.000002826 -0.000002054 -0.000001182 41 1 -0.000001621 -0.000001455 -0.000000845 42 1 0.000000261 0.000001345 0.000000487 43 1 0.000002169 0.000003648 0.000001628 44 1 0.000003157 0.000001882 0.000001198 45 1 0.000002465 -0.000000013 0.000000344 46 1 -0.000003818 0.000001512 -0.000000166 47 1 -0.000003774 0.000004044 0.000000705 48 1 -0.000003084 0.000002924 0.000000413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006209 RMS 0.000002238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000485 RMS 0.000000083 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 18 112 DE= 2.64D-11 DEPred=-5.20D-11 R=-5.07D-01 Trust test=-5.07D-01 RLast= 1.72D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00194 0.00262 0.00293 0.00370 0.00630 Eigenvalues --- 0.00922 0.01143 0.01385 0.01690 0.01791 Eigenvalues --- 0.01827 0.01881 0.01928 0.02108 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02239 0.02243 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02300 0.02311 0.02323 0.02328 0.02540 Eigenvalues --- 0.02635 0.02746 0.03004 0.03915 0.04644 Eigenvalues --- 0.04978 0.05184 0.05386 0.05484 0.05629 Eigenvalues --- 0.05702 0.05874 0.06127 0.06524 0.06896 Eigenvalues --- 0.07563 0.08144 0.08342 0.09639 0.12853 Eigenvalues --- 0.15398 0.15623 0.15893 0.15914 0.15988 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16012 Eigenvalues --- 0.16051 0.16086 0.16223 0.17022 0.17401 Eigenvalues --- 0.19034 0.19388 0.21024 0.22052 0.22153 Eigenvalues --- 0.22866 0.22951 0.23249 0.23915 0.23943 Eigenvalues --- 0.24443 0.24618 0.24789 0.24990 0.25009 Eigenvalues --- 0.25337 0.25622 0.25827 0.26308 0.27232 Eigenvalues --- 0.29540 0.29978 0.30992 0.31725 0.32096 Eigenvalues --- 0.33571 0.34686 0.34860 0.34969 0.35047 Eigenvalues --- 0.35187 0.35230 0.35383 0.35842 0.35945 Eigenvalues --- 0.35958 0.35989 0.36023 0.36105 0.36167 Eigenvalues --- 0.36411 0.36488 0.36580 0.37069 0.38448 Eigenvalues --- 0.39371 0.40941 0.41652 0.42491 0.42933 Eigenvalues --- 0.43331 0.43947 0.46110 0.46248 0.46929 Eigenvalues --- 0.47208 0.47414 0.47604 0.48218 0.48348 Eigenvalues --- 0.48832 0.49426 0.50645 0.52208 0.52972 Eigenvalues --- 0.53246 0.53747 0.54906 0.55879 0.60389 Eigenvalues --- 0.63853 0.68451 1.28922 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-1.29493126D-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: 0.52446 0.47554 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003288 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 0.00000 -0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 -0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65388 R6 1.83695 -0.00000 -0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 -0.00000 -0.00000 0.00000 0.00000 2.54841 R8 2.53797 -0.00000 -0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 -0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 -0.00000 -0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 -0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 -0.00000 -0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 0.00000 -0.00000 0.00000 0.00000 2.03574 R18 2.92489 -0.00000 -0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 -0.00000 -0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 -0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 -0.00000 -0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 -0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 -0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 0.00000 0.00000 -0.00000 0.00000 2.05681 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 0.00000 -0.00000 0.00000 0.00000 2.03352 R31 2.77055 -0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 0.00000 0.00000 -0.00000 0.00000 2.69709 R33 2.64321 -0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 -0.00000 -0.00000 0.00000 -0.00000 2.64204 R35 2.60992 -0.00000 -0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 -0.00000 -0.00000 0.00000 -0.00000 2.04219 R37 2.64295 0.00000 0.00000 -0.00000 0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 0.00000 -0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 -0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 0.00000 0.00000 -0.00000 0.00000 2.04143 R42 2.04029 -0.00000 -0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 -0.00000 -0.00000 0.00000 -0.00000 2.62865 R44 2.62655 0.00000 -0.00000 0.00000 0.00000 2.62655 R45 2.61249 -0.00000 -0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 -0.00000 -0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 0.00000 -0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 0.00000 -0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 -0.00000 -0.00000 -0.00000 -0.00000 1.56190 A2 1.85596 0.00000 -0.00000 0.00000 -0.00000 1.85596 A3 1.91577 0.00000 0.00000 -0.00000 0.00000 1.91577 A4 2.12652 -0.00000 -0.00000 -0.00000 -0.00000 2.12652 A5 2.23828 0.00000 0.00000 0.00000 0.00000 2.23828 A6 1.78433 0.00000 0.00000 -0.00000 -0.00000 1.78433 A7 1.78512 -0.00000 -0.00000 -0.00000 -0.00000 1.78512 A8 1.95843 0.00000 0.00000 0.00000 0.00000 1.95843 A9 2.01205 -0.00000 -0.00000 0.00000 0.00000 2.01205 A10 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A11 2.15007 -0.00000 -0.00000 -0.00000 -0.00000 2.15007 A12 1.92748 -0.00000 -0.00000 0.00000 0.00000 1.92748 A13 2.13865 0.00000 0.00000 0.00000 0.00000 2.13866 A14 2.21698 -0.00000 -0.00000 -0.00000 -0.00000 2.21698 A15 1.97194 -0.00000 -0.00000 -0.00000 -0.00000 1.97194 A16 1.87898 0.00000 -0.00000 0.00000 0.00000 1.87898 A17 1.88470 0.00000 -0.00000 -0.00000 -0.00000 1.88470 A18 1.93174 0.00000 0.00000 0.00000 0.00000 1.93174 A19 1.89592 -0.00000 -0.00000 -0.00000 -0.00000 1.89592 A20 1.89888 0.00000 0.00000 0.00000 0.00000 1.89888 A21 1.91452 -0.00000 -0.00000 -0.00000 -0.00000 1.91452 A22 1.92787 -0.00000 -0.00000 -0.00000 -0.00000 1.92787 A23 1.86674 0.00000 -0.00000 -0.00000 -0.00000 1.86674 A24 1.90099 0.00000 0.00000 0.00000 0.00000 1.90099 A25 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A26 1.91438 -0.00000 0.00000 0.00000 0.00000 1.91438 A27 1.94144 -0.00000 -0.00000 -0.00000 -0.00000 1.94144 A28 1.91691 0.00000 0.00000 -0.00000 0.00000 1.91691 A29 1.87947 0.00000 0.00000 0.00000 0.00000 1.87947 A30 1.91619 -0.00000 -0.00000 -0.00000 -0.00000 1.91619 A31 1.91199 0.00000 -0.00000 0.00000 -0.00000 1.91199 A32 1.89700 -0.00000 -0.00000 0.00000 -0.00000 1.89700 A33 1.91786 -0.00000 -0.00000 -0.00000 -0.00000 1.91786 A34 1.92685 0.00000 0.00000 -0.00000 0.00000 1.92685 A35 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A36 1.89886 -0.00000 -0.00000 -0.00000 -0.00000 1.89886 A37 1.89673 -0.00000 -0.00000 -0.00000 -0.00000 1.89673 A38 1.89439 -0.00000 -0.00000 0.00000 -0.00000 1.89439 A39 1.98566 0.00000 -0.00000 0.00000 -0.00000 1.98566 A40 2.14989 -0.00000 -0.00000 0.00000 -0.00000 2.14989 A41 2.14760 -0.00000 0.00000 -0.00000 0.00000 2.14761 A42 1.92937 -0.00000 0.00000 0.00000 0.00000 1.92937 A43 2.10589 0.00000 -0.00000 -0.00000 -0.00000 2.10589 A44 2.24779 0.00000 0.00000 0.00000 0.00000 2.24779 A45 1.98937 0.00000 -0.00000 -0.00000 -0.00000 1.98937 A46 2.08545 -0.00000 0.00000 -0.00000 0.00000 2.08545 A47 2.20833 0.00000 0.00000 0.00000 0.00000 2.20833 A48 2.11579 0.00000 0.00000 0.00000 0.00000 2.11579 A49 2.09186 -0.00000 0.00000 -0.00000 0.00000 2.09186 A50 2.07553 0.00000 -0.00000 -0.00000 -0.00000 2.07553 A51 2.10838 -0.00000 0.00000 0.00000 0.00000 2.10838 A52 2.09832 0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07639 -0.00000 -0.00000 -0.00000 -0.00000 2.07639 A54 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A55 2.10031 -0.00000 -0.00000 -0.00000 -0.00000 2.10031 A56 2.09266 0.00000 -0.00000 0.00000 -0.00000 2.09266 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09549 0.00000 0.00000 -0.00000 0.00000 2.09549 A59 2.09396 -0.00000 -0.00000 -0.00000 -0.00000 2.09396 A60 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A61 2.09272 -0.00000 0.00000 0.00000 0.00000 2.09272 A62 2.10026 -0.00000 -0.00000 -0.00000 -0.00000 2.10026 A63 2.10810 0.00000 0.00000 0.00000 0.00000 2.10810 A64 2.08179 0.00000 0.00000 0.00000 0.00000 2.08179 A65 2.09327 -0.00000 -0.00000 -0.00000 -0.00000 2.09327 A66 2.10319 -0.00000 -0.00000 -0.00000 -0.00000 2.10319 A67 2.13501 0.00000 -0.00000 -0.00000 -0.00000 2.13501 A68 2.04497 0.00000 0.00000 0.00000 0.00000 2.04497 A69 2.08945 0.00000 -0.00000 -0.00000 -0.00000 2.08945 A70 2.09013 0.00000 0.00000 0.00000 0.00000 2.09013 A71 2.10361 -0.00000 -0.00000 0.00000 -0.00000 2.10361 A72 2.06888 -0.00000 -0.00000 -0.00000 -0.00000 2.06888 A73 2.07449 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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 0.000033 0.000004 NO Predicted change in Energy=-4.337583D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901835 8.101486 6.704207 2 9 0 -1.704631 11.027357 3.033235 3 9 0 2.317931 9.179442 -0.077766 4 8 0 1.178728 8.316915 4.486455 5 7 0 1.080390 11.284865 4.982751 6 7 0 2.362975 11.070294 5.339882 7 7 0 2.165371 13.019811 4.214704 8 7 0 -0.479053 7.325825 6.511560 9 7 0 3.573587 4.012751 12.031485 10 6 0 2.969493 12.137819 4.858373 11 6 0 0.983826 12.443672 4.310751 12 6 0 0.046617 10.313054 5.239230 13 6 0 0.063797 9.133625 4.237090 14 6 0 -1.256564 8.316971 4.394169 15 6 0 -1.258381 7.086940 3.485872 16 6 0 -1.425892 7.893481 5.822668 17 6 0 -2.170077 7.374670 8.070933 18 6 0 -0.876429 7.028216 7.795201 19 6 0 2.818875 4.523972 11.315281 20 6 0 0.069651 6.386335 8.713029 21 6 0 -0.205985 6.278592 10.080088 22 6 0 0.689046 5.667146 10.935960 23 6 0 1.889060 5.153205 10.434081 24 6 0 2.177853 5.258760 9.070986 25 6 0 1.273024 5.869928 8.223213 26 6 0 0.190197 9.631058 2.809689 27 6 0 1.219918 9.176784 1.992227 28 6 0 1.314264 9.633879 0.690923 29 6 0 0.417207 10.536729 0.151821 30 6 0 -0.612060 11.000278 0.959343 31 6 0 -0.703516 10.541395 2.257946 32 1 0 4.029043 12.287956 4.982898 33 1 0 0.047256 12.817214 3.931538 34 1 0 1.001545 7.861366 5.326696 35 1 0 -2.084780 8.971390 4.123434 36 1 0 -2.727147 7.231308 8.980379 37 1 0 -1.121320 6.686791 10.484319 38 1 0 0.469764 5.590331 11.990847 39 1 0 3.104862 4.860934 8.684474 40 1 0 1.490009 5.946582 7.168347 41 1 0 1.939328 8.473085 2.379002 42 1 0 0.526711 10.868994 -0.869546 43 1 0 -1.338843 11.711811 0.596608 44 1 0 -0.907943 10.830799 5.206117 45 1 0 0.197110 9.919355 6.241629 46 1 0 -0.406002 6.452280 3.720481 47 1 0 -2.172318 6.512829 3.626477 48 1 0 -1.194019 7.384733 2.440864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844590 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649283 4.215698 4.782661 0.000000 5 N 5.381024 3.409290 5.618999 3.010766 0.000000 6 N 6.196243 4.676311 5.738316 3.116388 1.348558 7 N 7.487598 4.510283 5.761684 4.812956 2.185662 8 N 2.551202 5.225144 7.394473 2.798491 4.521407 9 N 9.328919 12.571109 13.225178 9.010475 10.429973 10 C 7.360134 5.139230 5.791545 4.236091 2.076466 11 C 6.299331 3.296331 5.629753 4.135092 1.343035 12 C 3.966176 2.905772 5.891892 2.415143 1.441834 13 C 3.993364 2.857066 4.868387 1.404375 2.493453 14 C 2.844227 3.065795 5.789565 2.437040 3.823111 15 C 3.753389 3.991354 5.465170 2.907492 5.033197 16 C 1.731700 4.204736 7.105281 2.957838 4.299813 17 C 1.712212 6.239965 9.476324 4.995078 5.949120 18 C 2.538591 6.273385 8.764434 4.102709 5.464254 19 C 8.172339 11.460733 12.317705 7.981814 9.425123 20 C 3.975781 7.546338 9.493907 4.777145 6.239564 21 C 4.689043 8.628722 10.861265 6.112359 7.259503 22 C 6.060377 9.844522 11.674401 6.989791 8.194670 23 C 6.749592 10.109045 11.264698 6.774060 8.244283 24 C 6.283786 9.208954 9.954447 5.600757 7.364240 25 C 4.971587 7.899455 8.997275 4.467662 6.313418 26 C 5.202646 2.364317 3.615052 2.348555 2.872233 27 C 6.351998 3.614043 2.343183 2.638607 3.661517 28 C 7.502220 4.067178 1.343407 4.019804 4.604372 29 C 7.738230 3.611850 2.346847 4.929152 4.933295 30 C 6.830045 2.344243 3.602206 4.779945 4.374150 31 C 5.527658 1.356269 4.054578 3.668434 3.340603 32 H 8.278073 6.185896 6.180703 4.913239 3.114602 33 H 6.214734 2.660760 5.870594 4.673420 2.126148 34 H 4.146272 4.754666 5.716503 0.972072 3.441636 35 H 2.843361 2.357975 6.089107 3.348225 4.013589 36 H 2.443089 7.129099 10.549788 6.052253 6.849065 37 H 4.411444 8.642882 11.384173 6.627360 7.500471 38 H 6.754416 10.701778 12.725912 8.015784 9.050635 39 H 7.106549 9.648446 9.800287 5.768636 7.685580 40 H 4.913993 7.288289 7.977656 3.592760 5.782897 41 H 6.502487 4.497863 2.584180 2.245943 3.927263 42 H 8.762178 4.498407 2.586498 5.968666 5.893122 43 H 7.264995 2.557231 4.498852 5.744074 5.027248 44 H 3.697165 2.322662 6.407235 3.345404 2.051715 45 H 3.622442 3.890768 6.706721 2.571386 2.056593 46 H 4.225125 4.805214 5.411460 2.564166 5.211196 47 H 3.539555 4.577296 6.402700 3.901769 5.932278 48 H 4.648275 3.725633 4.679558 3.268538 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844688 6.685059 0.000000 9 N 9.800615 12.008842 7.607228 0.000000 10 C 1.318834 1.356036 6.146608 10.855192 0.000000 11 C 2.201665 1.318032 5.759856 11.721648 2.082380 12 C 2.439070 3.586825 3.289178 9.913025 3.466703 13 C 3.202040 4.418094 2.955680 9.964667 4.225428 14 C 4.645021 5.818810 2.463786 10.009259 5.716110 15 C 5.693741 6.888558 3.133562 10.287179 6.728303 16 C 4.967971 6.462351 1.301272 8.865905 6.185764 17 C 6.454831 8.095322 2.300780 7.744556 7.708652 18 C 5.732428 7.613916 1.376304 6.844106 7.037337 19 C 8.875110 11.091643 6.465481 1.159261 9.984238 20 C 6.211032 8.284321 2.455642 5.378069 7.506465 21 C 7.213149 9.245005 3.729029 4.819455 8.466435 22 C 7.956892 10.070577 4.867338 3.501110 9.165539 23 C 7.822237 10.031973 5.070937 2.586497 9.002260 24 C 6.908642 9.155192 4.228778 3.502166 8.105199 25 C 6.045279 8.245318 2.849415 4.821268 7.313454 26 C 3.632389 4.166417 4.412012 11.316105 4.266784 27 C 4.012326 4.538958 5.170777 11.532290 4.477000 28 C 4.977541 4.960439 6.513288 12.857293 5.135868 29 C 5.566568 5.072355 7.180492 13.915870 5.588317 30 C 5.295740 4.731808 6.659310 13.745454 5.415160 31 C 4.379661 4.266375 5.336994 12.507552 4.775121 32 H 2.094258 2.144530 6.876226 10.879754 1.077355 33 H 3.224549 2.146541 6.090064 12.472479 3.140075 34 H 3.485812 5.403755 1.970502 8.147480 4.730770 35 H 5.066328 5.870420 3.315025 10.915242 6.009333 36 H 7.341688 8.952942 3.340348 7.705038 8.574176 37 H 7.603988 9.498292 4.074761 5.620175 8.837404 38 H 8.823241 10.887638 5.825356 3.481971 9.999521 39 H 7.091745 9.350336 4.862272 3.484480 8.222556 40 H 5.509790 7.694849 2.492165 5.633037 6.771726 41 H 3.961286 4.908525 4.923699 10.758058 4.542995 42 H 6.478378 5.758543 8.249020 14.924079 6.355010 43 H 6.050922 5.203940 7.413688 14.634340 6.075021 44 H 3.282401 3.901273 3.764701 10.637460 4.106548 45 H 2.613193 4.194676 2.693782 8.933701 3.810654 46 H 5.622788 7.070267 2.925498 9.532115 6.709256 47 H 6.653956 7.842345 3.442646 10.483795 7.719864 48 H 5.885565 6.796037 4.133427 11.228551 6.765428 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436320 1.547783 0.000000 14 C 4.696378 2.529180 1.560433 0.000000 15 C 5.865365 3.896805 2.549785 1.529047 0.000000 16 C 5.366272 2.891887 2.504234 1.499542 2.477738 17 C 7.055555 4.643961 4.773099 3.903977 4.683670 18 C 6.702918 4.263233 4.239921 3.656831 4.326622 19 C 10.730913 8.838398 8.884827 8.882446 9.191979 20 C 7.543679 5.242797 5.251825 4.913121 5.438537 21 C 8.526964 6.306711 6.508812 6.130937 6.726415 22 C 9.481646 7.379018 7.568506 7.321339 7.830205 23 C 9.563761 7.550173 7.588019 7.508988 7.869137 24 C 8.701063 6.691069 6.546019 6.559001 6.807602 25 C 7.655398 5.490865 5.291799 5.200810 5.507407 26 C 3.285397 2.527529 1.516868 2.516052 3.004686 27 C 4.012961 3.634663 2.525448 3.555498 3.569369 28 C 4.594267 4.770252 3.793312 4.696534 4.573526 29 C 4.610226 5.105790 4.333937 5.072114 5.081784 30 C 3.982735 4.384468 3.832074 4.406080 4.702689 31 C 3.267995 3.082676 2.547075 3.133268 3.707955 32 H 3.122398 4.452602 5.121445 6.637240 7.566274 33 H 1.077265 2.825045 3.696277 4.708095 5.894010 34 H 4.693611 2.632548 1.919702 2.485204 3.015898 35 H 4.637691 2.754617 2.157689 1.089726 2.154199 36 H 7.921205 5.584543 5.822970 4.937065 5.689264 37 H 8.699785 6.482655 6.813177 6.306006 7.011217 38 H 10.306135 8.250303 8.534664 8.253744 8.806868 39 H 9.007007 7.137800 6.876278 7.026589 7.142721 40 H 7.115776 4.987079 4.558903 4.567108 4.734416 41 H 4.517766 3.892139 2.721474 3.781401 3.656761 42 H 5.433603 6.152780 5.413272 6.115519 6.038224 43 H 4.441314 5.042812 4.676275 5.094425 5.453783 44 H 2.642315 1.086435 2.182589 2.664606 4.135037 45 H 3.274048 1.087406 2.157157 2.844980 4.211322 46 H 6.178739 4.173372 2.770777 2.157402 1.088295 47 H 6.753102 4.686827 3.498804 2.163998 1.088418 48 H 5.816559 4.236165 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598630 5.684846 0.000000 20 C 3.586408 2.530904 1.466113 4.218808 0.000000 21 C 4.713986 3.015916 2.496426 3.708662 1.398727 22 C 5.964502 4.393017 3.763986 2.446814 2.417086 23 C 6.305802 5.195764 4.257615 1.427237 2.791573 24 C 5.520897 4.937781 3.753298 2.446974 2.417452 25 C 4.140234 3.760636 2.478907 3.709735 1.398107 26 C 3.835226 6.192162 5.724317 10.263400 6.737372 27 C 4.829022 7.189601 6.533416 10.541568 7.367421 28 C 6.072252 8.468129 7.877778 11.884948 8.743557 29 C 6.522444 8.910947 8.509078 12.905196 9.520548 30 C 5.828073 8.133090 7.910506 12.686973 9.048361 31 C 4.498946 6.780101 6.559993 11.430307 7.715594 32 H 7.054993 8.491491 7.722536 10.091731 8.026193 33 H 5.476284 7.188355 7.020939 11.444623 8.013698 34 H 2.477795 4.222191 3.211611 7.092534 3.809382 35 H 2.117408 4.259054 4.326420 9.774867 5.691086 36 H 3.478919 1.076091 2.207045 6.598469 2.933860 37 H 4.824920 2.719835 2.721745 4.570932 2.155494 38 H 6.851602 5.051569 4.634997 2.666802 3.396735 39 H 6.157435 5.875396 4.619372 2.667672 3.397083 40 H 3.755496 4.031170 2.676361 4.581131 2.144024 41 H 4.849689 7.105759 6.273065 9.809494 6.926046 42 H 7.579714 9.970714 9.581138 13.927789 10.589092 43 H 6.472937 8.681433 8.600559 13.558820 9.809221 44 H 3.045692 4.663152 4.600434 9.538718 5.745205 45 H 2.629416 3.927512 3.453224 7.856574 4.313501 46 H 2.745255 4.784266 4.142022 8.473440 5.015588 47 H 2.699372 4.527247 4.395817 9.380046 5.560165 48 H 3.427709 5.714059 5.375583 10.150988 6.475625 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398588 0.000000 24 C 2.782271 2.421044 1.397344 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015903 9.055260 9.003813 7.891236 6.680184 27 C 8.708974 9.622357 9.375598 8.147231 7.054312 28 C 10.085908 11.003938 10.739458 9.492782 8.420477 29 C 10.820840 11.835725 11.699296 10.512294 9.362629 30 C 10.278483 11.387188 11.411157 10.322179 9.090536 31 C 8.922160 10.050147 10.129324 9.089886 7.830308 32 H 8.945908 9.509451 9.230362 8.339602 7.699764 33 H 8.978997 10.029821 10.218235 9.385286 8.257468 34 H 5.153449 6.031260 5.848692 4.709242 3.525527 35 H 6.801674 8.063663 8.378198 7.512119 6.140204 36 H 2.910891 4.235714 5.266984 5.287550 4.292788 37 H 1.080678 2.126283 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290048 9.091646 8.712544 7.427747 6.432355 42 H 11.895508 12.901765 12.739631 11.533220 10.403168 43 H 10.988159 12.147119 12.256040 11.217134 9.955629 44 H 6.706038 7.876852 8.209136 7.450300 6.202398 45 H 5.305791 6.352954 6.569287 5.800840 4.634882 46 H 6.365122 7.340211 7.212997 6.060420 4.840750 47 H 6.750587 7.895006 8.042812 7.080914 5.780457 48 H 7.781871 8.869199 8.853056 7.736136 6.466568 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385750 1.380328 32 H 5.149629 5.149241 5.730201 6.281040 6.275902 33 H 3.380913 4.288216 4.715986 4.429869 3.545405 34 H 3.182047 3.591197 4.972926 5.854771 5.615181 35 H 2.708617 3.937672 4.875913 4.948124 4.036924 36 H 7.235131 8.258237 9.529976 9.937615 9.111297 37 H 8.323985 9.154075 10.513230 11.133265 10.468556 38 H 10.034904 10.648839 12.031282 12.830906 12.334178 39 H 8.109406 8.183261 9.480723 10.594541 10.544416 40 H 5.853442 6.107322 7.455473 8.452928 8.277093 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400768 3.862819 3.371302 2.159251 1.079847 44 H 2.896231 4.194359 5.172794 5.233393 4.260440 45 H 3.444035 4.433393 5.669204 6.124978 5.452127 46 H 3.360004 3.612949 4.718062 5.485957 5.324530 47 H 3.996495 4.612451 5.524010 5.913598 5.448413 48 H 2.664219 3.039707 3.796371 4.215548 3.950410 31 32 33 34 35 31 C 0.000000 32 H 5.733494 0.000000 33 H 2.922999 4.152120 0.000000 34 H 4.416674 5.373884 5.236178 0.000000 35 H 2.802294 7.008361 4.401451 3.493623 0.000000 36 H 7.761628 9.337861 8.024367 5.258281 5.199081 37 H 9.094270 9.389617 9.049121 5.699759 6.827042 38 H 10.982667 10.326567 10.833227 7.060545 8.936076 39 H 9.384649 8.349637 9.759188 4.970031 8.039361 40 H 7.073606 7.171883 7.730722 2.701236 5.585704 41 H 3.358152 5.069559 4.986158 3.153179 4.414159 42 H 3.376682 6.966411 5.203446 6.903963 5.945640 43 H 2.129215 6.955982 3.776896 6.532769 4.528225 44 H 2.969386 5.152374 2.546134 3.532452 2.452458 45 H 4.131318 4.677433 3.708984 2.391555 3.254599 46 H 4.352974 7.437636 6.384542 2.558640 3.053945 47 H 4.501067 8.581890 6.690654 3.844829 2.509811 48 H 3.199776 7.601573 5.768425 3.657282 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266498 0.000000 38 H 4.687853 2.450184 0.000000 39 H 6.302266 4.943056 4.290438 0.000000 40 H 4.766381 4.285162 4.942096 2.466784 0.000000 41 H 8.179009 8.846162 10.141866 7.359693 5.433501 42 H 10.992787 12.211350 13.901699 11.576828 9.474482 43 H 9.606764 11.093465 13.060331 11.493242 9.188473 44 H 5.523667 6.713997 8.682923 7.990048 5.784126 45 H 4.824690 5.494374 7.201965 6.325357 4.279407 46 H 5.801821 6.805599 8.361152 6.284884 3.967161 47 H 5.430314 6.940090 8.820107 7.494045 5.126219 48 H 6.718577 8.074006 9.858511 7.989531 5.623290 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653853 6.242865 4.712687 0.000000 45 H 4.477378 7.181870 6.118685 1.767529 0.000000 46 H 3.373987 6.437831 6.188008 4.650859 4.329035 47 H 4.722756 6.817269 6.074883 4.768519 4.904858 48 H 3.317559 5.104880 4.705938 4.427622 4.775497 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390043 0.0703933 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4045415618 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3646964113 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000023 -0.000010 0.000015 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 952. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1273 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1366 31. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000017 0.000004323 0.000001438 2 9 0.000002414 0.000003543 0.000001624 3 9 -0.000001734 -0.000001440 -0.000000822 4 8 -0.000000786 -0.000000968 -0.000000452 5 7 0.000003685 -0.000000828 0.000000258 6 7 0.000003647 -0.000002923 -0.000000320 7 7 0.000005711 -0.000002296 0.000000219 8 7 -0.000001212 0.000000864 0.000000177 9 7 -0.000003232 -0.000006327 -0.000002710 10 6 0.000004913 -0.000003656 -0.000000317 11 6 0.000005042 -0.000000628 0.000000700 12 6 0.000002393 0.000000424 0.000000589 13 6 0.000000328 0.000000753 0.000000262 14 6 -0.000000822 0.000002523 0.000000734 15 6 -0.000003004 0.000002783 0.000000403 16 6 -0.000000789 0.000002471 0.000000629 17 6 -0.000000243 0.000002877 0.000000909 18 6 -0.000001027 0.000001110 0.000000327 19 6 -0.000002836 -0.000005067 -0.000002202 20 6 -0.000001514 -0.000000410 -0.000000479 21 6 -0.000000925 -0.000000404 -0.000000343 22 6 -0.000001432 -0.000001881 -0.000000897 23 6 -0.000002451 -0.000003459 -0.000001633 24 6 -0.000002921 -0.000003559 -0.000001772 25 6 -0.000002483 -0.000002051 -0.000001095 26 6 0.000000243 0.000000925 0.000000335 27 6 -0.000000775 -0.000000374 -0.000000240 28 6 -0.000000777 -0.000000162 -0.000000188 29 6 0.000000292 0.000001239 0.000000469 30 6 0.000001360 0.000002483 0.000001118 31 6 0.000001374 0.000002249 0.000001018 32 1 0.000005174 -0.000005157 -0.000000845 33 1 0.000005452 0.000000771 0.000001262 34 1 -0.000001006 -0.000000915 -0.000000499 35 1 -0.000000014 0.000003800 0.000001299 36 1 -0.000000135 0.000003491 0.000001161 37 1 -0.000000183 0.000000814 0.000000250 38 1 -0.000001008 -0.000001848 -0.000000819 39 1 -0.000003668 -0.000004796 -0.000002287 40 1 -0.000002849 -0.000002098 -0.000001228 41 1 -0.000001569 -0.000001515 -0.000000800 42 1 0.000000268 0.000001336 0.000000509 43 1 0.000002189 0.000003634 0.000001625 44 1 0.000003204 0.000001830 0.000001195 45 1 0.000002391 0.000000004 0.000000427 46 1 -0.000003818 0.000001507 -0.000000167 47 1 -0.000003776 0.000004051 0.000000711 48 1 -0.000003104 0.000002957 0.000000464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006327 RMS 0.000002236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000024 Search for a local minimum. Step number 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 18 113 DE= -9.09D-12 DEPred=-4.34D-11 R= 2.10D-01 Trust test= 2.10D-01 RLast= 9.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00212 0.00266 0.00290 0.00354 0.00631 Eigenvalues --- 0.00922 0.01143 0.01381 0.01690 0.01792 Eigenvalues --- 0.01825 0.01878 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02238 0.02241 Eigenvalues --- 0.02249 0.02257 0.02269 0.02281 0.02291 Eigenvalues --- 0.02301 0.02311 0.02322 0.02328 0.02529 Eigenvalues --- 0.02626 0.02749 0.03010 0.03908 0.04634 Eigenvalues --- 0.04996 0.05147 0.05395 0.05480 0.05626 Eigenvalues --- 0.05702 0.05904 0.06113 0.06526 0.06852 Eigenvalues --- 0.07554 0.08184 0.08292 0.09629 0.12850 Eigenvalues --- 0.15389 0.15560 0.15893 0.15912 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16012 Eigenvalues --- 0.16050 0.16078 0.16220 0.17009 0.17402 Eigenvalues --- 0.19001 0.19385 0.21169 0.22054 0.22163 Eigenvalues --- 0.22883 0.22958 0.23278 0.23918 0.23942 Eigenvalues --- 0.24500 0.24623 0.24807 0.24990 0.25010 Eigenvalues --- 0.25411 0.25624 0.25829 0.26268 0.27274 Eigenvalues --- 0.29510 0.29963 0.30966 0.31651 0.32109 Eigenvalues --- 0.33589 0.34707 0.34892 0.34970 0.35061 Eigenvalues --- 0.35191 0.35238 0.35379 0.35843 0.35946 Eigenvalues --- 0.35961 0.35989 0.36025 0.36107 0.36170 Eigenvalues --- 0.36409 0.36487 0.36627 0.37140 0.38444 Eigenvalues --- 0.39370 0.40900 0.41685 0.42493 0.42937 Eigenvalues --- 0.43274 0.43934 0.46117 0.46277 0.46935 Eigenvalues --- 0.47147 0.47403 0.47599 0.48215 0.48327 Eigenvalues --- 0.48833 0.49429 0.50566 0.52287 0.52984 Eigenvalues --- 0.53257 0.53775 0.54872 0.55868 0.60380 Eigenvalues --- 0.63709 0.68422 1.28893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-7.99265671D-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= 2.11711848D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001702 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 -0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 -0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 -0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 -0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 -0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 -0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 -0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 -0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 -0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 -0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 -0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 -0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 -0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 -0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 -0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85596 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.701058D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901829 8.101493 6.704207 2 9 0 -1.704632 11.027352 3.033234 3 9 0 2.317939 9.179450 -0.077763 4 8 0 1.178732 8.316916 4.486456 5 7 0 1.080382 11.284869 4.982751 6 7 0 2.362970 11.070302 5.339877 7 7 0 2.165352 13.019823 4.214708 8 7 0 -0.479052 7.325820 6.511558 9 7 0 3.573580 4.012738 12.031484 10 6 0 2.969481 12.137832 4.858371 11 6 0 0.983811 12.443678 4.310757 12 6 0 0.046614 10.313052 5.239230 13 6 0 0.063800 9.133624 4.237089 14 6 0 -1.256560 8.316967 4.394167 15 6 0 -1.258372 7.086935 3.485871 16 6 0 -1.425889 7.893479 5.822666 17 6 0 -2.170072 7.374678 8.070935 18 6 0 -0.876427 7.028217 7.795201 19 6 0 2.818870 4.523962 11.315280 20 6 0 0.069652 6.386335 8.713028 21 6 0 -0.205972 6.278618 10.080092 22 6 0 0.689058 5.667169 10.935964 23 6 0 1.889057 5.153199 10.434080 24 6 0 2.177838 5.258727 9.070980 25 6 0 1.273011 5.869898 8.223208 26 6 0 0.190200 9.631058 2.809689 27 6 0 1.219924 9.176788 1.992228 28 6 0 1.314270 9.633883 0.690925 29 6 0 0.417211 10.536732 0.151823 30 6 0 -0.612058 11.000277 0.959344 31 6 0 -0.703514 10.541393 2.257946 32 1 0 4.029031 12.287973 4.982892 33 1 0 0.047238 12.817217 3.931549 34 1 0 1.001549 7.861366 5.326697 35 1 0 -2.084778 8.971383 4.123429 36 1 0 -2.727141 7.231319 8.980382 37 1 0 -1.121294 6.686841 10.484326 38 1 0 0.469786 5.590375 11.990855 39 1 0 3.104835 4.860878 8.684465 40 1 0 1.489985 5.946532 7.168338 41 1 0 1.939335 8.473090 2.379004 42 1 0 0.526716 10.868998 -0.869544 43 1 0 -1.338843 11.711809 0.596609 44 1 0 -0.907948 10.830793 5.206118 45 1 0 0.197110 9.919354 6.241630 46 1 0 -0.405993 6.452277 3.720483 47 1 0 -2.172309 6.512822 3.626474 48 1 0 -1.194008 7.384727 2.440863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844582 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649280 4.215698 4.782662 0.000000 5 N 5.381013 3.409287 5.618998 3.010768 0.000000 6 N 6.196236 4.676305 5.738307 3.116389 1.348558 7 N 7.487584 4.510277 5.761688 4.812962 2.185662 8 N 2.551202 5.225144 7.394475 2.798492 4.521411 9 N 9.328918 12.571111 13.225180 9.010476 10.429983 10 C 7.360125 5.139224 5.791541 4.236095 2.076466 11 C 6.299316 3.296327 5.629759 4.135098 1.343035 12 C 3.966166 2.905771 5.891891 2.415143 1.441834 13 C 3.993360 2.857066 4.868387 1.404375 2.493453 14 C 2.844227 3.065794 5.789566 2.437040 3.823110 15 C 3.753395 3.991355 5.465172 2.907491 5.033197 16 C 1.731700 4.204734 7.105282 2.957838 4.299812 17 C 1.712212 6.239959 9.476324 4.995076 5.949111 18 C 2.538590 6.273382 8.764435 4.102708 5.464252 19 C 8.172338 11.460734 12.317707 7.981816 9.425132 20 C 3.975781 7.546336 9.493908 4.777145 6.239566 21 C 4.689043 8.628712 10.861260 6.112351 7.259486 22 C 6.060377 9.844514 11.674397 6.989785 8.194659 23 C 6.749591 10.109045 11.264700 6.774060 8.244290 24 C 6.283784 9.208962 9.954456 5.600767 7.364265 25 C 4.971586 7.899463 8.997284 4.467672 6.313444 26 C 5.202642 2.364317 3.615052 2.348556 2.872231 27 C 6.351996 3.614043 2.343183 2.638607 3.661517 28 C 7.502218 4.067178 1.343407 4.019805 4.604371 29 C 7.738227 3.611850 2.346847 4.929152 4.933292 30 C 6.830041 2.344242 3.602206 4.779945 4.374146 31 C 5.527652 1.356269 4.054578 3.668434 3.340600 32 H 8.278065 6.185889 6.180694 4.913242 3.114602 33 H 6.214715 2.660758 5.870606 4.673426 2.126148 34 H 4.146270 4.754667 5.716503 0.972072 3.441640 35 H 2.843360 2.357975 6.089107 3.348225 4.013588 36 H 2.443090 7.129092 10.549788 6.052250 6.849054 37 H 4.411444 8.642863 11.384162 6.627345 7.500437 38 H 6.754417 10.701765 12.725905 8.015773 9.050613 39 H 7.106548 9.648460 9.800301 5.768652 7.685620 40 H 4.913991 7.288306 7.977672 3.592783 5.782941 41 H 6.502487 4.497863 2.584180 2.245944 3.927264 42 H 8.762175 4.498407 2.586498 5.968667 5.893119 43 H 7.264989 2.557230 4.498852 5.744075 5.027243 44 H 3.697149 2.322663 6.407236 3.345403 2.051715 45 H 3.622433 3.890769 6.706720 2.571385 2.056593 46 H 4.225130 4.805215 5.411465 2.564166 5.211197 47 H 3.539565 4.577296 6.402702 3.901769 5.932278 48 H 4.648281 3.725635 4.679559 3.268535 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844696 6.685064 0.000000 9 N 9.800632 12.008858 7.607228 0.000000 10 C 1.318834 1.356036 6.146615 10.855212 0.000000 11 C 2.201665 1.318032 5.759859 11.721658 2.082381 12 C 2.439070 3.586825 3.289179 9.913029 3.466703 13 C 3.202038 4.418096 2.955681 9.964668 4.225428 14 C 4.645021 5.818810 2.463786 10.009258 5.716110 15 C 5.693740 6.888560 3.133559 10.287174 6.728303 16 C 4.967972 6.462349 1.301273 8.865904 6.185764 17 C 6.454827 8.095311 2.300780 7.744555 7.708645 18 C 5.732430 7.613914 1.376303 6.844105 7.037339 19 C 8.875125 11.091658 6.465480 1.159261 9.984256 20 C 6.211039 8.284324 2.455642 5.378068 7.506472 21 C 7.213137 9.244986 3.729027 4.819456 8.466420 22 C 7.956885 10.070564 4.867337 3.501110 9.165531 23 C 7.822251 10.031984 5.070936 2.586498 9.002275 24 C 6.908676 9.155225 4.228779 3.502166 8.105236 25 C 6.045313 8.245349 2.849417 4.821268 7.313490 26 C 3.632383 4.166417 4.412013 11.316107 4.266780 27 C 4.012319 4.538962 5.170778 11.532292 4.476997 28 C 4.977532 4.960441 6.513289 12.857295 5.135863 29 C 5.566559 5.072354 7.180493 13.915872 5.588309 30 C 5.295731 4.731804 6.659310 13.745455 5.415151 31 C 4.379654 4.266372 5.336994 12.507554 4.775115 32 H 2.094259 2.144530 6.876234 10.879779 1.077355 33 H 3.224549 2.146541 6.090064 12.472485 3.140075 34 H 3.485816 5.403762 1.970504 8.147481 4.730777 35 H 5.066327 5.870418 3.315026 10.915241 6.009332 36 H 7.341682 8.952928 3.340348 7.705036 8.574167 37 H 7.603958 9.498253 4.074758 5.620175 8.837370 38 H 8.823222 10.887612 5.825354 3.481972 9.999500 39 H 7.091797 9.350388 4.862274 3.484479 8.222614 40 H 5.509845 7.694902 2.492168 5.633037 6.771784 41 H 3.961281 4.908531 4.923701 10.758060 4.542994 42 H 6.478368 5.758541 8.249021 14.924081 6.355001 43 H 6.050913 5.203934 7.413688 14.634341 6.075011 44 H 3.282402 3.901272 3.764700 10.637461 4.106548 45 H 2.613195 4.194675 2.693785 8.933704 3.810655 46 H 5.622789 7.070272 2.925494 9.532108 6.709258 47 H 6.653956 7.842346 3.442644 10.483790 7.719864 48 H 5.885562 6.796038 4.133424 11.228545 6.765426 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436322 1.547783 0.000000 14 C 4.696378 2.529180 1.560433 0.000000 15 C 5.865367 3.896805 2.549785 1.529047 0.000000 16 C 5.366269 2.891885 2.504234 1.499542 2.477739 17 C 7.055543 4.643952 4.773096 3.903977 4.683674 18 C 6.702914 4.263229 4.239919 3.656830 4.326622 19 C 10.730922 8.838401 8.884828 8.882445 9.191974 20 C 7.543679 5.242796 5.251824 4.913120 5.438535 21 C 8.526945 6.306695 6.508803 6.130934 6.726417 22 C 9.481631 7.379006 7.568499 7.321337 7.830205 23 C 9.563767 7.550174 7.588019 7.508987 7.869133 24 C 8.701089 6.691085 6.546028 6.559002 6.807594 25 C 7.655423 5.490882 5.291808 5.200811 5.507399 26 C 3.285400 2.527529 1.516868 2.516052 3.004687 27 C 4.012967 3.634663 2.525448 3.555499 3.569370 28 C 4.594272 4.770252 3.793312 4.696534 4.573528 29 C 4.610229 5.105790 4.333937 5.072114 5.081786 30 C 3.982735 4.384468 3.832074 4.406080 4.702691 31 C 3.267995 3.082675 2.547075 3.133268 3.707957 32 H 3.122399 4.452602 5.121445 6.637240 7.566274 33 H 1.077265 2.825044 3.696280 4.708095 5.894012 34 H 4.693616 2.632549 1.919702 2.485204 3.015896 35 H 4.637689 2.754617 2.157690 1.089726 2.154199 36 H 7.921190 5.584533 5.822966 4.937065 5.689269 37 H 8.699747 6.482626 6.813160 6.306001 7.011223 38 H 10.306109 8.250284 8.534653 8.253741 8.806871 39 H 9.007049 7.137825 6.876293 7.026591 7.142709 40 H 7.115820 4.987111 4.558923 4.567111 4.734401 41 H 4.517773 3.892139 2.721474 3.781402 3.656762 42 H 5.433605 6.152779 5.413272 6.115520 6.038226 43 H 4.441312 5.042812 4.676275 5.094425 5.453785 44 H 2.642314 1.086435 2.182589 2.664604 4.135036 45 H 3.274047 1.087406 2.157157 2.844982 4.211322 46 H 6.178744 4.173372 2.770778 2.157402 1.088295 47 H 6.753102 4.686827 3.498805 2.163998 1.088418 48 H 5.816561 4.236164 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716244 6.598629 5.684846 0.000000 20 C 3.586408 2.530903 1.466113 4.218808 0.000000 21 C 4.713985 3.015917 2.496426 3.708662 1.398726 22 C 5.964501 4.393018 3.763986 2.446815 2.417086 23 C 6.305802 5.195763 4.257614 1.427237 2.791572 24 C 5.520897 4.937779 3.753297 2.446974 2.417452 25 C 4.140234 3.760634 2.478906 3.709735 1.398107 26 C 3.835226 6.192159 5.724316 10.263401 6.737371 27 C 4.829023 7.189600 6.533416 10.541570 7.367422 28 C 6.072252 8.468128 7.877778 11.884950 8.743557 29 C 6.522443 8.910945 8.509077 12.905198 9.520548 30 C 5.828072 8.133087 7.910505 12.686975 9.048360 31 C 4.498945 6.780097 6.559991 11.430308 7.715593 32 H 7.054995 8.491487 7.722540 10.091754 8.026203 33 H 5.476279 7.188339 7.020932 11.444628 8.013694 34 H 2.477796 4.222190 3.211610 7.092534 3.809382 35 H 2.117408 4.259054 4.326420 9.774867 5.691086 36 H 3.478919 1.076091 2.207045 6.598467 2.933859 37 H 4.824917 2.719837 2.721745 4.570932 2.155493 38 H 6.851600 5.051570 4.634997 2.666802 3.396734 39 H 6.157436 5.875394 4.619372 2.667672 3.397083 40 H 3.755497 4.031166 2.676361 4.581131 2.144024 41 H 4.849690 7.105759 6.273066 9.809496 6.926047 42 H 7.579713 9.970712 9.581138 13.927791 10.589092 43 H 6.472936 8.681428 8.600557 13.558821 9.809220 44 H 3.045687 4.663139 4.600426 9.538718 5.745201 45 H 2.629416 3.927504 3.453221 7.856577 4.313500 46 H 2.745255 4.784269 4.142021 8.473433 5.015585 47 H 2.699373 4.527254 4.395819 9.380041 5.560164 48 H 3.427709 5.714063 5.375583 10.150982 6.475622 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398588 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015895 9.055254 9.003814 7.891245 6.680194 27 C 8.708967 9.622352 9.375599 8.147240 7.054321 28 C 10.085902 11.003933 10.739459 9.492790 8.420485 29 C 10.820833 11.835719 11.699297 10.512302 9.362637 30 C 10.278474 11.387181 11.411158 10.322187 9.090544 31 C 8.922151 10.050140 10.129325 9.089894 7.830317 32 H 8.945896 9.509445 9.230382 8.339645 7.699804 33 H 8.978975 10.029803 10.218238 9.385306 8.257487 34 H 5.153442 6.031254 5.848692 4.709250 3.525537 35 H 6.801671 8.063661 8.378198 7.512121 6.140206 36 H 2.910893 4.235716 5.266983 5.287546 4.292784 37 H 1.080678 2.126284 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862539 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861934 3.384332 2.136881 1.079676 41 H 8.290043 9.091642 8.712546 7.427756 6.432365 42 H 11.895501 12.901759 12.739633 11.533228 10.403177 43 H 10.988149 12.147112 12.256041 11.217142 9.955637 44 H 6.706019 7.876838 8.209135 7.450312 6.202410 45 H 5.305773 6.352941 6.569289 5.800857 4.634901 46 H 6.365124 7.340211 7.212991 6.060409 4.840738 47 H 6.750594 7.895011 8.042808 7.080902 5.780444 48 H 7.781871 8.869199 8.853052 7.736128 6.466560 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380328 32 H 5.149625 5.149236 5.730192 6.281028 6.275891 33 H 3.380919 4.288226 4.715997 4.429878 3.545411 34 H 3.182047 3.591198 4.972926 5.854772 5.615181 35 H 2.708617 3.937672 4.875912 4.948123 4.036923 36 H 7.235127 8.258236 9.529975 9.937613 9.111293 37 H 8.323970 9.154062 10.513217 11.133251 10.468540 38 H 10.034893 10.648830 12.031273 12.830895 12.334166 39 H 8.109421 8.183275 9.480738 10.594556 10.544430 40 H 5.853460 6.107340 7.455489 8.452944 8.277109 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371301 2.159251 1.079847 44 H 2.896232 4.194360 5.172795 5.233394 4.260442 45 H 3.444035 4.433392 5.669203 6.124977 5.452127 46 H 3.360006 3.612953 4.718066 5.485961 5.324534 47 H 3.996496 4.612452 5.524011 5.913600 5.448414 48 H 2.664220 3.039707 3.796372 4.215550 3.950413 31 32 33 34 35 31 C 0.000000 32 H 5.733485 0.000000 33 H 2.923004 4.152120 0.000000 34 H 4.416675 5.373891 5.236183 0.000000 35 H 2.802293 7.008359 4.401448 3.493623 0.000000 36 H 7.761623 9.337855 8.024347 5.258279 5.199081 37 H 9.094253 9.389585 9.049081 5.699746 6.827037 38 H 10.982655 10.326547 10.833199 7.060536 8.936073 39 H 9.384664 8.349702 9.759224 4.970045 8.039364 40 H 7.073623 7.171946 7.730760 2.701260 5.585707 41 H 3.358151 5.069557 4.986168 3.153180 4.414158 42 H 3.376682 6.966398 5.203455 6.903964 5.945639 43 H 2.129215 6.955970 3.776900 6.532769 4.528224 44 H 2.969388 5.152374 2.546132 3.532451 2.452457 45 H 4.131318 4.677435 3.708982 2.391555 3.254602 46 H 4.352976 7.437638 6.384546 2.558638 3.053945 47 H 4.501067 8.581891 6.690654 3.844828 2.509811 48 H 3.199778 7.601570 5.768430 3.657279 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266506 0.000000 38 H 4.687856 2.450184 0.000000 39 H 6.302262 4.943057 4.290438 0.000000 40 H 4.766376 4.285162 4.942096 2.466784 0.000000 41 H 8.179009 8.846151 10.141859 7.359708 5.433520 42 H 10.992785 12.211336 13.901689 11.576843 9.474498 43 H 9.606759 11.093448 13.060319 11.493256 9.188488 44 H 5.523653 6.713965 8.682902 7.990069 5.784150 45 H 4.824680 5.494342 7.201944 6.325384 4.279443 46 H 5.801825 6.805604 8.361155 6.284869 3.967142 47 H 5.430323 6.940105 8.820116 7.494027 5.126196 48 H 6.718582 8.074010 9.858512 7.989520 5.623277 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653854 6.242867 4.712689 0.000000 45 H 4.477377 7.181870 6.118685 1.767529 0.000000 46 H 3.373990 6.437835 6.188011 4.650857 4.329034 47 H 4.722758 6.817271 6.074884 4.768517 4.904859 48 H 3.317559 5.104882 4.705941 4.427622 4.775497 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390045 0.0703933 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4046359507 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3647907980 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000012 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2540. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2240 257. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2421. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2029 998. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000058 0.000004326 0.000001511 2 9 0.000002399 0.000003528 0.000001636 3 9 -0.000001752 -0.000001436 -0.000000811 4 8 -0.000000693 -0.000000991 -0.000000471 5 7 0.000003747 -0.000001044 0.000000382 6 7 0.000003481 -0.000002783 -0.000000328 7 7 0.000006021 -0.000002245 0.000000264 8 7 -0.000001274 0.000000988 -0.000000049 9 7 -0.000003323 -0.000006263 -0.000002780 10 6 0.000004833 -0.000003614 -0.000000425 11 6 0.000005018 -0.000000785 0.000000716 12 6 0.000002505 0.000000493 0.000000593 13 6 0.000000108 0.000000740 0.000000287 14 6 -0.000000790 0.000002576 0.000000698 15 6 -0.000003032 0.000002804 0.000000431 16 6 -0.000000521 0.000002311 0.000000827 17 6 -0.000000510 0.000002946 0.000000955 18 6 -0.000000937 0.000001168 0.000000093 19 6 -0.000002748 -0.000005113 -0.000002157 20 6 -0.000001434 -0.000000493 -0.000000376 21 6 -0.000000999 -0.000000402 -0.000000286 22 6 -0.000001486 -0.000001895 -0.000000907 23 6 -0.000002372 -0.000003509 -0.000001611 24 6 -0.000002901 -0.000003531 -0.000001756 25 6 -0.000002439 -0.000002026 -0.000001175 26 6 0.000000380 0.000000806 0.000000383 27 6 -0.000000734 -0.000000411 -0.000000261 28 6 -0.000000762 -0.000000186 -0.000000157 29 6 0.000000335 0.000001213 0.000000439 30 6 0.000001324 0.000002525 0.000001091 31 6 0.000001257 0.000002364 0.000001034 32 1 0.000005138 -0.000005163 -0.000000849 33 1 0.000005350 0.000000869 0.000001212 34 1 -0.000001025 -0.000000932 -0.000000497 35 1 -0.000000018 0.000003803 0.000001291 36 1 -0.000000145 0.000003488 0.000001176 37 1 -0.000000174 0.000000769 0.000000242 38 1 -0.000001024 -0.000001875 -0.000000786 39 1 -0.000003649 -0.000004773 -0.000002284 40 1 -0.000002846 -0.000002073 -0.000001201 41 1 -0.000001585 -0.000001501 -0.000000801 42 1 0.000000269 0.000001340 0.000000497 43 1 0.000002188 0.000003636 0.000001631 44 1 0.000003172 0.000001862 0.000001195 45 1 0.000002380 -0.000000018 0.000000402 46 1 -0.000003807 0.000001503 -0.000000166 47 1 -0.000003767 0.000004056 0.000000709 48 1 -0.000003099 0.000002947 0.000000438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006263 RMS 0.000002235 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 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 18 114 DE= -3.91D-11 DEPred=-3.70D-12 R= 1.06D+01 Trust test= 1.06D+01 RLast= 4.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00213 0.00260 0.00288 0.00375 0.00629 Eigenvalues --- 0.00923 0.01143 0.01385 0.01690 0.01792 Eigenvalues --- 0.01827 0.01880 0.01928 0.02109 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02239 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02300 0.02311 0.02322 0.02328 0.02536 Eigenvalues --- 0.02632 0.02738 0.03004 0.03910 0.04641 Eigenvalues --- 0.04986 0.05178 0.05393 0.05486 0.05628 Eigenvalues --- 0.05703 0.05884 0.06109 0.06526 0.06866 Eigenvalues --- 0.07558 0.08187 0.08351 0.09639 0.12851 Eigenvalues --- 0.15400 0.15621 0.15894 0.15913 0.15988 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16012 Eigenvalues --- 0.16052 0.16083 0.16228 0.17011 0.17400 Eigenvalues --- 0.19014 0.19388 0.21114 0.22057 0.22174 Eigenvalues --- 0.22884 0.22964 0.23258 0.23913 0.23945 Eigenvalues --- 0.24478 0.24622 0.24797 0.24990 0.25010 Eigenvalues --- 0.25383 0.25623 0.25832 0.26305 0.27264 Eigenvalues --- 0.29543 0.29978 0.30966 0.31679 0.32078 Eigenvalues --- 0.33598 0.34715 0.34898 0.34970 0.35059 Eigenvalues --- 0.35198 0.35228 0.35379 0.35842 0.35947 Eigenvalues --- 0.35961 0.35989 0.36024 0.36107 0.36171 Eigenvalues --- 0.36411 0.36487 0.36603 0.37181 0.38443 Eigenvalues --- 0.39352 0.40914 0.41693 0.42497 0.42935 Eigenvalues --- 0.43321 0.43945 0.46114 0.46268 0.46932 Eigenvalues --- 0.47186 0.47439 0.47602 0.48219 0.48338 Eigenvalues --- 0.48832 0.49442 0.50603 0.52258 0.53038 Eigenvalues --- 0.53264 0.53777 0.54892 0.55855 0.60370 Eigenvalues --- 0.63786 0.68426 1.28931 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-3.34486791D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12794995D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003928 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 -0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65388 R6 1.83695 0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 -0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 -0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 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2.60992 0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 -0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 -0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 -0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85596 -0.00000 0.00000 -0.00000 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-0.01043 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D103 -0.00195 -0.00000 0.00000 0.00000 0.00000 -0.00195 D104 3.13706 0.00000 0.00000 0.00000 0.00000 3.13706 D105 0.02911 0.00000 0.00000 0.00000 0.00000 0.02911 D106 -3.13400 0.00000 0.00000 0.00000 0.00000 -3.13400 D107 -3.11849 -0.00000 0.00000 -0.00000 -0.00000 -3.11849 D108 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D109 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D110 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D111 0.00276 -0.00000 0.00000 0.00000 0.00000 0.00276 D112 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D113 -3.13831 -0.00000 0.00000 -0.00000 -0.00000 -3.13831 D114 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00169 D115 0.00455 -0.00000 0.00000 -0.00000 -0.00000 0.00455 D116 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D117 -0.00481 -0.00000 0.00000 -0.00000 -0.00000 -0.00481 D118 3.13356 0.00000 0.00000 0.00000 0.00000 3.13356 D119 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D120 -0.00300 -0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12212 0.00000 0.00000 0.00000 0.00000 3.12212 D122 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D123 -0.01631 0.00000 0.00000 0.00000 0.00000 -0.01631 D124 -3.13658 -0.00000 0.00000 0.00000 0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000246 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.780514D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901843 8.101470 6.704203 2 9 0 -1.704625 11.027367 3.033242 3 9 0 2.317917 9.179430 -0.077773 4 8 0 1.178725 8.316909 4.486451 5 7 0 1.080402 11.284859 4.982749 6 7 0 2.362988 11.070280 5.339874 7 7 0 2.165389 13.019801 4.214700 8 7 0 -0.479054 7.325832 6.511564 9 7 0 3.573594 4.012773 12.031493 10 6 0 2.969509 12.137803 4.858364 11 6 0 0.983841 12.443668 4.310752 12 6 0 0.046625 10.313052 5.239230 13 6 0 0.063797 9.133624 4.237089 14 6 0 -1.256567 8.316977 4.394171 15 6 0 -1.258394 7.086947 3.485871 16 6 0 -1.425894 7.893483 5.822670 17 6 0 -2.170085 7.374653 8.070929 18 6 0 -0.876433 7.028212 7.795201 19 6 0 2.818880 4.523989 11.315288 20 6 0 0.069649 6.386336 8.713030 21 6 0 -0.206005 6.278559 10.080083 22 6 0 0.689029 5.667118 10.935957 23 6 0 1.889063 5.153217 10.434086 24 6 0 2.177873 5.258804 9.070997 25 6 0 1.273042 5.869966 8.223222 26 6 0 0.190194 9.631058 2.809689 27 6 0 1.219911 9.176778 1.992223 28 6 0 1.314255 9.633873 0.690919 29 6 0 0.417201 10.536728 0.151821 30 6 0 -0.612060 11.000282 0.959346 31 6 0 -0.703514 10.541399 2.257949 32 1 0 4.029060 12.287934 4.982884 33 1 0 0.047271 12.817217 3.931545 34 1 0 1.001543 7.861364 5.326694 35 1 0 -2.084782 8.971400 4.123440 36 1 0 -2.727158 7.231283 8.980372 37 1 0 -1.121355 6.686727 10.484309 38 1 0 0.469733 5.590278 11.990839 39 1 0 3.104897 4.861008 8.684491 40 1 0 1.490041 5.946644 7.168361 41 1 0 1.939318 8.473074 2.378996 42 1 0 0.526704 10.868993 -0.869546 43 1 0 -1.338841 11.711820 0.596614 44 1 0 -0.907933 10.830803 5.206120 45 1 0 0.197119 9.919353 6.241629 46 1 0 -0.406014 6.452286 3.720473 47 1 0 -2.172331 6.512838 3.626482 48 1 0 -1.194039 7.384743 2.440863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844601 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649287 4.215698 4.782660 0.000000 5 N 5.381045 3.409289 5.618999 3.010765 0.000000 6 N 6.196263 4.676309 5.738313 3.116387 1.348558 7 N 7.487619 4.510282 5.761687 4.812957 2.185662 8 N 2.551202 5.225142 7.394473 2.798490 4.521402 9 N 9.328920 12.571104 13.225180 9.010474 10.429959 10 C 7.360155 5.139228 5.791545 4.236090 2.076466 11 C 6.299352 3.296330 5.629756 4.135093 1.343035 12 C 3.966195 2.905771 5.891892 2.415143 1.441834 13 C 3.993371 2.857066 4.868387 1.404375 2.493452 14 C 2.844226 3.065795 5.789564 2.437040 3.823110 15 C 3.753378 3.991353 5.465166 2.907492 5.033197 16 C 1.731700 4.204739 7.105280 2.957839 4.299816 17 C 1.712212 6.239973 9.476324 4.995083 5.949137 18 C 2.538591 6.273388 8.764435 4.102711 5.464259 19 C 8.172340 11.460729 12.317708 7.981814 9.425111 20 C 3.975781 7.546338 9.493908 4.777147 6.239563 21 C 4.689042 8.628732 10.861274 6.112370 7.259525 22 C 6.060377 9.844529 11.674410 6.989801 8.194685 23 C 6.749592 10.109042 11.264701 6.774060 8.244273 24 C 6.283787 9.208941 9.954441 5.600746 7.364207 25 C 4.971589 7.899442 8.997269 4.467649 6.313386 26 C 5.202651 2.364317 3.615052 2.348555 2.872232 27 C 6.352000 3.614043 2.343183 2.638606 3.661517 28 C 7.502222 4.067178 1.343407 4.019804 4.604372 29 C 7.738233 3.611850 2.346847 4.929151 4.933295 30 C 6.830051 2.344243 3.602206 4.779945 4.374149 31 C 5.527665 1.356269 4.054578 3.668433 3.340602 32 H 8.278094 6.185894 6.180701 4.913237 3.114602 33 H 6.214755 2.660761 5.870600 4.673423 2.126149 34 H 4.146276 4.754666 5.716503 0.972072 3.441633 35 H 2.843362 2.357976 6.089107 3.348225 4.013588 36 H 2.443088 7.129108 10.549789 6.052258 6.849086 37 H 4.411443 8.642902 11.384188 6.627380 7.500514 38 H 6.754415 10.701790 12.725926 8.015798 9.050663 39 H 7.106551 9.648425 9.800274 5.768616 7.685528 40 H 4.913996 7.288268 7.977640 3.592731 5.782840 41 H 6.502488 4.497862 2.584180 2.245942 3.927263 42 H 8.762180 4.498407 2.586498 5.968666 5.893122 43 H 7.265002 2.557231 4.498852 5.744074 5.027247 44 H 3.697187 2.322662 6.407235 3.345404 2.051715 45 H 3.622463 3.890768 6.706722 2.571387 2.056593 46 H 4.225118 4.805210 5.411450 2.564164 5.211193 47 H 3.539535 4.577298 6.402698 3.901768 5.932277 48 H 4.648264 3.725630 4.679558 3.268542 5.181232 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844683 6.685054 0.000000 9 N 9.800600 12.008824 7.607229 0.000000 10 C 1.318834 1.356036 6.146603 10.855174 0.000000 11 C 2.201665 1.318032 5.759851 11.721632 2.082380 12 C 2.439070 3.586825 3.289173 9.913015 3.466703 13 C 3.202038 4.418095 2.955678 9.964664 4.225427 14 C 4.645020 5.818810 2.463787 10.009262 5.716110 15 C 5.693740 6.888558 3.133569 10.287192 6.728301 16 C 4.967973 6.462353 1.301272 8.865906 6.185766 17 C 6.454849 8.095340 2.300780 7.744557 7.708670 18 C 5.732434 7.613921 1.376304 6.844106 7.037343 19 C 8.875096 11.091628 6.465482 1.159261 9.984223 20 C 6.211032 8.284320 2.455643 5.378069 7.506465 21 C 7.213176 9.245029 3.729031 4.819456 8.466462 22 C 7.956912 10.070594 4.867340 3.501111 9.165559 23 C 7.822227 10.031962 5.070938 2.586497 9.002249 24 C 6.908603 9.155154 4.228778 3.502166 8.105158 25 C 6.045242 8.245282 2.849414 4.821269 7.313416 26 C 3.632386 4.166417 4.412011 11.316103 4.266782 27 C 4.012323 4.538960 5.170776 11.532290 4.476999 28 C 4.977538 4.960441 6.513287 12.857294 5.135867 29 C 5.566566 5.072356 7.180491 13.915869 5.588315 30 C 5.295737 4.731808 6.659309 13.745451 5.415157 31 C 4.379659 4.266375 5.336993 12.507549 4.775119 32 H 2.094258 2.144530 6.876221 10.879735 1.077355 33 H 3.224549 2.146541 6.090060 12.472463 3.140075 34 H 3.485807 5.403753 1.970502 8.147479 4.730767 35 H 5.066326 5.870420 3.315025 10.915241 6.009332 36 H 7.341711 8.952965 3.340348 7.705040 8.574200 37 H 7.604039 9.498342 4.074765 5.620174 8.837458 38 H 8.823275 10.887671 5.825358 3.481972 9.999558 39 H 7.091683 9.350273 4.862271 3.484480 8.222489 40 H 5.509724 7.694788 2.492163 5.633037 6.771659 41 H 3.961284 4.908528 4.923698 10.758060 4.542994 42 H 6.478376 5.758544 8.249020 14.924078 6.355008 43 H 6.050919 5.203940 7.413687 14.634336 6.075019 44 H 3.282401 3.901273 3.764697 10.637449 4.106548 45 H 2.613194 4.194676 2.693776 8.933689 3.810655 46 H 5.622784 7.070264 2.925509 9.532133 6.709251 47 H 6.653954 7.842346 3.442650 10.483806 7.719863 48 H 5.885566 6.796038 4.133434 11.228566 6.765428 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436320 1.547783 0.000000 14 C 4.696378 2.529180 1.560432 0.000000 15 C 5.865365 3.896806 2.549785 1.529047 0.000000 16 C 5.366275 2.891890 2.504235 1.499542 2.477738 17 C 7.055572 4.643976 4.773105 3.903977 4.683664 18 C 6.702922 4.263238 4.239923 3.656832 4.326623 19 C 10.730899 8.838389 8.884825 8.882448 9.191990 20 C 7.543678 5.242796 5.251825 4.913122 5.438543 21 C 8.526986 6.306728 6.508822 6.130940 6.726415 22 C 9.481660 7.379029 7.568514 7.321342 7.830207 23 C 9.563750 7.550165 7.588017 7.508990 7.869148 24 C 8.701029 6.691044 6.546007 6.559001 6.807618 25 C 7.655366 5.490840 5.291786 5.200809 5.507423 26 C 3.285398 2.527529 1.516868 2.516051 3.004684 27 C 4.012963 3.634663 2.525448 3.555497 3.569366 28 C 4.594269 4.770252 3.793312 4.696533 4.573522 29 C 4.610228 5.105790 4.333937 5.072113 5.081781 30 C 3.982735 4.384468 3.832075 4.406080 4.702687 31 C 3.267996 3.082676 2.547075 3.133268 3.707954 32 H 3.122398 4.452602 5.121445 6.637239 7.566272 33 H 1.077265 2.825045 3.696280 4.708097 5.894011 34 H 4.693609 2.632546 1.919702 2.485205 3.015902 35 H 4.637691 2.754617 2.157689 1.089726 2.154199 36 H 7.921226 5.584560 5.822977 4.937064 5.689256 37 H 8.699829 6.482689 6.813196 6.306011 7.011212 38 H 10.306163 8.250323 8.534677 8.253748 8.806868 39 H 9.006953 7.137761 6.876258 7.026588 7.142742 40 H 7.115721 4.987035 4.558878 4.567107 4.734440 41 H 4.517768 3.892139 2.721473 3.781399 3.656758 42 H 5.433605 6.152780 5.413272 6.115519 6.038220 43 H 4.441315 5.042812 4.676275 5.094425 5.453781 44 H 2.642315 1.086435 2.182589 2.664607 4.135037 45 H 3.274047 1.087406 2.157157 2.844981 4.211323 46 H 6.178737 4.173371 2.770774 2.157402 1.088295 47 H 6.753103 4.686828 3.498804 2.163998 1.088418 48 H 5.816560 4.236166 2.804847 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598630 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713988 3.015914 2.496426 3.708662 1.398727 22 C 5.964503 4.393016 3.763987 2.446815 2.417087 23 C 6.305803 5.195765 4.257615 1.427237 2.791573 24 C 5.520897 4.937782 3.753298 2.446974 2.417452 25 C 4.140233 3.760638 2.478907 3.709735 1.398107 26 C 3.835227 6.192167 5.724319 10.263398 6.737373 27 C 4.829022 7.189603 6.533417 10.541569 7.367422 28 C 6.072252 8.468131 7.877779 11.884949 8.743558 29 C 6.522444 8.910950 8.509079 12.905196 9.520549 30 C 5.828074 8.133095 7.910508 12.686971 9.048361 31 C 4.498947 6.780107 6.559995 11.430305 7.715595 32 H 7.054996 8.491511 7.722542 10.091715 8.026193 33 H 5.476287 7.188371 7.020943 11.444610 8.013696 34 H 2.477797 4.222196 3.211613 7.092533 3.809383 35 H 2.117408 4.259054 4.326420 9.774867 5.691086 36 H 3.478919 1.076091 2.207046 6.598471 2.933861 37 H 4.824923 2.719831 2.721746 4.570931 2.155494 38 H 6.851603 5.051567 4.634997 2.666802 3.396735 39 H 6.157435 5.875399 4.619373 2.667673 3.397083 40 H 3.755495 4.031173 2.676363 4.581131 2.144025 41 H 4.849688 7.105760 6.273066 9.809496 6.926047 42 H 7.579714 9.970716 9.581140 13.927790 10.589093 43 H 6.472939 8.681438 8.600561 13.558817 9.809222 44 H 3.045696 4.663167 4.600437 9.538708 5.745204 45 H 2.629420 3.927530 3.453229 7.856563 4.313500 46 H 2.745257 4.784263 4.142027 8.473457 5.015598 47 H 2.699369 4.527233 4.395814 9.380055 5.560166 48 H 3.427709 5.714053 5.375585 10.151002 6.475631 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397344 0.000000 25 C 2.408830 2.782291 2.404397 1.382375 0.000000 26 C 8.015913 9.055268 9.003813 7.891226 6.680174 27 C 8.708984 9.622365 9.375599 8.147223 7.054302 28 C 10.085917 11.003947 10.739459 9.492774 8.420468 29 C 10.820850 11.835733 11.699296 10.512285 9.362620 30 C 10.278492 11.387196 11.411156 10.322169 9.090526 31 C 8.922170 10.050155 10.129323 9.089875 7.830297 32 H 8.945938 9.509473 9.230351 8.339557 7.699724 33 H 8.979016 10.029833 10.218225 9.385256 8.257439 34 H 5.153460 6.031269 5.848692 4.709232 3.525514 35 H 6.801676 8.063664 8.378198 7.512117 6.140202 36 H 2.910887 4.235713 5.266986 5.287554 4.292792 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150517 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290058 9.091655 8.712546 7.427740 6.432347 42 H 11.895518 12.901773 12.739632 11.533212 10.403160 43 H 10.988168 12.147126 12.256039 11.217123 9.955619 44 H 6.706053 7.876861 8.209128 7.450277 6.202375 45 H 5.305810 6.352966 6.569278 5.800812 4.634853 46 H 6.365126 7.340219 7.213013 6.060443 4.840772 47 H 6.750578 7.895001 8.042820 7.080933 5.780476 48 H 7.781872 8.869204 8.853069 7.736154 6.466584 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711196 2.385750 1.380328 32 H 5.149627 5.149239 5.730198 6.281036 6.275899 33 H 3.380916 4.288221 4.715992 4.429874 3.545410 34 H 3.182047 3.591197 4.972926 5.854771 5.615181 35 H 2.708617 3.937672 4.875913 4.948124 4.036925 36 H 7.235136 8.258240 9.529978 9.937619 9.111303 37 H 8.324004 9.154092 10.513246 11.133282 10.468575 38 H 10.034917 10.648853 12.031295 12.830919 12.334190 39 H 8.109388 8.183245 9.480708 10.594525 10.544398 40 H 5.853421 6.107302 7.455455 8.452911 8.277074 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400768 3.862819 3.371302 2.159251 1.079847 44 H 2.896231 4.194359 5.172794 5.233393 4.260440 45 H 3.444035 4.433393 5.669204 6.124978 5.452127 46 H 3.359998 3.612940 4.718052 5.485948 5.324523 47 H 3.996495 4.612449 5.524008 5.913598 5.448414 48 H 2.664219 3.039708 3.796371 4.215545 3.950407 31 32 33 34 35 31 C 0.000000 32 H 5.733491 0.000000 33 H 2.923003 4.152120 0.000000 34 H 4.416674 5.373880 5.236178 0.000000 35 H 2.802295 7.008360 4.401452 3.493623 0.000000 36 H 7.761634 9.337886 8.024386 5.258286 5.199080 37 H 9.094289 9.389674 9.049161 5.699777 6.827047 38 H 10.982680 10.326608 10.833251 7.060558 8.936078 39 H 9.384630 8.349563 9.759141 4.970013 8.039358 40 H 7.073585 7.171812 7.730675 2.701207 5.585700 41 H 3.358152 5.069557 4.986163 3.153179 4.414158 42 H 3.376682 6.966407 5.203451 6.903963 5.945640 43 H 2.129215 6.955978 3.776900 6.532769 4.528226 44 H 2.969386 5.152374 2.546134 3.532450 2.452458 45 H 4.131318 4.677434 3.708984 2.391553 3.254598 46 H 4.352968 7.437631 6.384541 2.558645 3.053945 47 H 4.501068 8.581889 6.690657 3.844830 2.509813 48 H 3.199774 7.601573 5.768427 3.657290 2.478299 36 37 38 39 40 36 H 0.000000 37 H 2.266489 0.000000 38 H 4.687849 2.450183 0.000000 39 H 6.302271 4.943056 4.290438 0.000000 40 H 4.766387 4.285163 4.942096 2.466783 0.000000 41 H 8.179010 8.846178 10.141880 7.359679 5.433482 42 H 10.992790 12.211367 13.901712 11.576813 9.474466 43 H 9.606770 11.093483 13.060344 11.493224 9.188454 44 H 5.523685 6.714029 8.682941 7.990014 5.784088 45 H 4.824710 5.494413 7.201987 6.325314 4.279357 46 H 5.801817 6.805597 8.361157 6.284913 3.967194 47 H 5.430298 6.940070 8.820096 7.494073 5.126251 48 H 6.718569 8.074003 9.858513 7.989554 5.623313 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653853 6.242865 4.712687 0.000000 45 H 4.477378 7.181870 6.118685 1.767529 0.000000 46 H 3.373978 6.437821 6.188001 4.650858 4.329036 47 H 4.722754 6.817269 6.074884 4.768520 4.904858 48 H 3.317562 5.104877 4.705934 4.427621 4.775499 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390041 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4043643142 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3645191680 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000020 -0.000013 0.000018 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2686 2669. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 767. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2038 1010. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000009 0.000004332 0.000001430 2 9 0.000002420 0.000003549 0.000001625 3 9 -0.000001698 -0.000001451 -0.000000852 4 8 -0.000000818 -0.000000980 -0.000000369 5 7 0.000003794 -0.000000698 0.000000239 6 7 0.000003682 -0.000002957 -0.000000332 7 7 0.000005734 -0.000002289 0.000000119 8 7 -0.000001267 0.000000862 0.000000189 9 7 -0.000003247 -0.000006314 -0.000002709 10 6 0.000004869 -0.000003743 -0.000000225 11 6 0.000004977 -0.000000565 0.000000778 12 6 0.000002387 0.000000301 0.000000557 13 6 0.000000382 0.000000856 0.000000219 14 6 -0.000000889 0.000002446 0.000000725 15 6 -0.000002945 0.000002826 0.000000464 16 6 -0.000000710 0.000002435 0.000000633 17 6 -0.000000286 0.000002926 0.000000921 18 6 -0.000000972 0.000001084 0.000000213 19 6 -0.000002860 -0.000005057 -0.000002255 20 6 -0.000001493 -0.000000420 -0.000000397 21 6 -0.000000939 -0.000000400 -0.000000388 22 6 -0.000001314 -0.000001923 -0.000000915 23 6 -0.000002497 -0.000003435 -0.000001622 24 6 -0.000002931 -0.000003579 -0.000001713 25 6 -0.000002478 -0.000002055 -0.000001081 26 6 0.000000264 0.000000887 0.000000329 27 6 -0.000000750 -0.000000363 -0.000000290 28 6 -0.000000840 -0.000000162 -0.000000071 29 6 0.000000296 0.000001252 0.000000440 30 6 0.000001378 0.000002480 0.000001068 31 6 0.000001336 0.000002257 0.000001062 32 1 0.000005177 -0.000005139 -0.000000847 33 1 0.000005434 0.000000739 0.000001246 34 1 -0.000000993 -0.000000908 -0.000000534 35 1 -0.000000029 0.000003807 0.000001303 36 1 -0.000000115 0.000003471 0.000001175 37 1 -0.000000188 0.000000847 0.000000248 38 1 -0.000001003 -0.000001849 -0.000000828 39 1 -0.000003685 -0.000004793 -0.000002272 40 1 -0.000002870 -0.000002093 -0.000001226 41 1 -0.000001570 -0.000001508 -0.000000814 42 1 0.000000264 0.000001336 0.000000515 43 1 0.000002186 0.000003636 0.000001629 44 1 0.000003163 0.000001844 0.000001192 45 1 0.000002399 0.000000011 0.000000428 46 1 -0.000003851 0.000001494 -0.000000178 47 1 -0.000003803 0.000004043 0.000000704 48 1 -0.000003095 0.000002960 0.000000468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006314 RMS 0.000002236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000038 Search for a local minimum. Step number 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 18 115 DE= 8.64D-12 DEPred=-1.78D-11 R=-4.85D-01 Trust test=-4.85D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00218 0.00266 0.00287 0.00364 0.00630 Eigenvalues --- 0.00922 0.01143 0.01382 0.01690 0.01792 Eigenvalues --- 0.01830 0.01880 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02193 0.02229 0.02238 0.02241 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02292 Eigenvalues --- 0.02301 0.02311 0.02322 0.02328 0.02530 Eigenvalues --- 0.02626 0.02744 0.03006 0.03908 0.04635 Eigenvalues --- 0.05000 0.05167 0.05405 0.05480 0.05626 Eigenvalues --- 0.05702 0.05847 0.06059 0.06521 0.06862 Eigenvalues --- 0.07555 0.08211 0.08325 0.09633 0.12850 Eigenvalues --- 0.15403 0.15583 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16012 Eigenvalues --- 0.16051 0.16078 0.16221 0.17006 0.17405 Eigenvalues --- 0.19008 0.19384 0.21164 0.22057 0.22190 Eigenvalues --- 0.22892 0.22962 0.23265 0.23920 0.23941 Eigenvalues --- 0.24510 0.24622 0.24804 0.24990 0.25009 Eigenvalues --- 0.25408 0.25620 0.25838 0.26265 0.27256 Eigenvalues --- 0.29527 0.29957 0.30956 0.31646 0.32096 Eigenvalues --- 0.33593 0.34709 0.34907 0.34970 0.35063 Eigenvalues --- 0.35201 0.35241 0.35379 0.35843 0.35947 Eigenvalues --- 0.35961 0.35989 0.36025 0.36106 0.36168 Eigenvalues --- 0.36410 0.36487 0.36624 0.37162 0.38442 Eigenvalues --- 0.39363 0.40888 0.41685 0.42496 0.42935 Eigenvalues --- 0.43295 0.43928 0.46119 0.46282 0.46933 Eigenvalues --- 0.47169 0.47421 0.47598 0.48221 0.48324 Eigenvalues --- 0.48833 0.49428 0.50582 0.52275 0.53012 Eigenvalues --- 0.53256 0.53782 0.54872 0.55868 0.60378 Eigenvalues --- 0.63734 0.68412 1.28917 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-2.62550442D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.17731599D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003054 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 -0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 -0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 -0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 -0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 -0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 -0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 -0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 -0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 -0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 -0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 -0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 -0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 -0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 -0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 -0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 -0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 -0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85595 0.00000 0.00000 0.00000 0.00000 1.85596 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12652 -0.00000 0.00000 -0.00000 -0.00000 2.12652 A5 2.23828 -0.00000 0.00000 -0.00000 -0.00000 2.23828 A6 1.78433 -0.00000 0.00000 -0.00000 -0.00000 1.78433 A7 1.78512 -0.00000 0.00000 -0.00000 -0.00000 1.78512 A8 1.95843 0.00000 0.00000 -0.00000 -0.00000 1.95843 A9 2.01205 0.00000 0.00000 0.00000 0.00000 2.01205 A10 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A11 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A12 1.92748 -0.00000 0.00000 -0.00000 -0.00000 1.92748 A13 2.13866 -0.00000 0.00000 -0.00000 -0.00000 2.13866 A14 2.21698 0.00000 0.00000 0.00000 0.00000 2.21698 A15 1.97194 0.00000 0.00000 0.00000 0.00000 1.97194 A16 1.87898 -0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.88470 -0.00000 0.00000 -0.00000 -0.00000 1.88470 A18 1.93174 -0.00000 0.00000 -0.00000 -0.00000 1.93174 A19 1.89592 -0.00000 0.00000 0.00000 0.00000 1.89592 A20 1.89888 0.00000 0.00000 -0.00000 -0.00000 1.89888 A21 1.91452 0.00000 0.00000 0.00000 0.00000 1.91452 A22 1.92787 0.00000 0.00000 -0.00000 -0.00000 1.92787 A23 1.86674 0.00000 0.00000 0.00000 0.00000 1.86674 A24 1.90099 -0.00000 0.00000 -0.00000 -0.00000 1.90099 A25 1.93940 0.00000 0.00000 -0.00000 -0.00000 1.93940 A26 1.91438 0.00000 0.00000 0.00000 0.00000 1.91438 A27 1.94144 0.00000 0.00000 0.00000 0.00000 1.94144 A28 1.91691 -0.00000 0.00000 -0.00000 -0.00000 1.91691 A29 1.87947 -0.00000 0.00000 -0.00000 -0.00000 1.87947 A30 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A31 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A32 1.89700 -0.00000 0.00000 0.00000 0.00000 1.89700 A33 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A34 1.92685 -0.00000 0.00000 -0.00000 -0.00000 1.92685 A35 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A36 1.89886 -0.00000 0.00000 -0.00000 -0.00000 1.89886 A37 1.89673 -0.00000 0.00000 -0.00000 -0.00000 1.89673 A38 1.89439 0.00000 0.00000 -0.00000 -0.00000 1.89439 A39 1.98566 -0.00000 0.00000 0.00000 0.00000 1.98566 A40 2.14989 -0.00000 0.00000 0.00000 0.00000 2.14989 A41 2.14761 0.00000 0.00000 -0.00000 -0.00000 2.14761 A42 1.92937 0.00000 0.00000 -0.00000 -0.00000 1.92937 A43 2.10588 0.00000 0.00000 0.00000 0.00000 2.10589 A44 2.24780 -0.00000 0.00000 -0.00000 -0.00000 2.24779 A45 1.98937 -0.00000 0.00000 0.00000 0.00000 1.98937 A46 2.08545 0.00000 0.00000 0.00000 0.00000 2.08545 A47 2.20833 -0.00000 0.00000 -0.00000 -0.00000 2.20833 A48 2.11579 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A49 2.09186 0.00000 0.00000 -0.00000 -0.00000 2.09186 A50 2.07553 -0.00000 0.00000 0.00000 0.00000 2.07553 A51 2.10838 -0.00000 0.00000 -0.00000 -0.00000 2.10838 A52 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A53 2.07639 0.00000 0.00000 0.00000 0.00000 2.07639 A54 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A55 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A56 2.09266 -0.00000 0.00000 0.00000 0.00000 2.09266 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09549 -0.00000 0.00000 -0.00000 -0.00000 2.09549 A59 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A60 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A61 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A62 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A63 2.10810 0.00000 0.00000 -0.00000 -0.00000 2.10810 A64 2.08179 -0.00000 0.00000 -0.00000 -0.00000 2.08179 A65 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A66 2.10319 0.00000 0.00000 0.00000 0.00000 2.10319 A67 2.13501 -0.00000 0.00000 -0.00000 -0.00000 2.13501 A68 2.04497 -0.00000 0.00000 -0.00000 -0.00000 2.04497 A69 2.08945 -0.00000 0.00000 0.00000 0.00000 2.08945 A70 2.09013 0.00000 0.00000 0.00000 0.00000 2.09013 A71 2.10361 -0.00000 0.00000 -0.00000 -0.00000 2.10361 A72 2.06888 -0.00000 0.00000 -0.00000 -0.00000 2.06888 A73 2.07449 -0.00000 0.00000 -0.00000 -0.00000 2.07449 A74 2.13982 0.00000 0.00000 0.00000 0.00000 2.13982 A75 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 A76 2.09924 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00823 D11 -3.13780 -0.00000 0.00000 -0.00000 -0.00000 -3.13780 D12 -3.07232 0.00000 0.00000 0.00000 0.00000 -3.07232 D13 0.08130 -0.00000 0.00000 -0.00000 -0.00000 0.08129 D14 -1.35648 0.00000 0.00000 0.00000 0.00000 -1.35647 D15 2.78833 -0.00000 0.00000 0.00000 0.00000 2.78833 D16 0.74080 0.00000 0.00000 0.00000 0.00000 0.74080 D17 1.69924 0.00000 0.00000 0.00000 0.00000 1.69924 D18 -0.43914 0.00000 0.00000 0.00000 0.00000 -0.43914 D19 -2.48667 0.00000 0.00000 0.00000 0.00000 -2.48667 D20 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D21 3.13065 0.00000 0.00000 -0.00000 -0.00000 3.13065 D22 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D23 -3.13520 0.00000 0.00000 0.00000 0.00000 -3.13520 D24 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00600 D25 3.13490 0.00000 0.00000 0.00000 0.00000 3.13490 D26 -0.00604 -0.00000 0.00000 -0.00000 -0.00000 -0.00604 D27 -3.13897 -0.00000 0.00000 -0.00001 -0.00001 -3.13898 D28 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D29 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0.00000 -0.01043 D103 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D104 3.13706 -0.00000 0.00000 -0.00000 -0.00000 3.13706 D105 0.02911 0.00000 0.00000 -0.00000 -0.00000 0.02911 D106 -3.13400 -0.00000 0.00000 -0.00000 -0.00000 -3.13400 D107 -3.11849 0.00000 0.00000 0.00000 0.00000 -3.11849 D108 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D109 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D110 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D111 0.00276 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D112 -3.14010 0.00000 0.00000 -0.00000 -0.00000 -3.14010 D113 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13831 D114 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 D115 0.00455 0.00000 0.00000 0.00000 0.00000 0.00455 D116 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D117 -0.00481 0.00000 0.00000 0.00000 0.00000 -0.00481 D118 3.13356 -0.00000 0.00000 -0.00000 -0.00000 3.13356 D119 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12212 -0.00000 0.00000 -0.00000 -0.00000 3.12212 D122 0.00185 -0.00000 0.00000 -0.00000 -0.00000 0.00185 D123 -0.01631 -0.00000 0.00000 -0.00000 -0.00000 -0.01631 D124 -3.13658 0.00000 0.00000 -0.00000 -0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.202788D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901833 8.101486 6.704205 2 9 0 -1.704629 11.027356 3.033238 3 9 0 2.317933 9.179447 -0.077767 4 8 0 1.178731 8.316912 4.486454 5 7 0 1.080387 11.284865 4.982751 6 7 0 2.362976 11.070295 5.339872 7 7 0 2.165359 13.019819 4.214707 8 7 0 -0.479052 7.325821 6.511559 9 7 0 3.573582 4.012748 12.031489 10 6 0 2.969488 12.137824 4.858366 11 6 0 0.983817 12.443676 4.310759 12 6 0 0.046618 10.313050 5.239231 13 6 0 0.063800 9.133623 4.237089 14 6 0 -1.256561 8.316968 4.394167 15 6 0 -1.258378 7.086937 3.485869 16 6 0 -1.425890 7.893478 5.822666 17 6 0 -2.170075 7.374671 8.070932 18 6 0 -0.876428 7.028215 7.795200 19 6 0 2.818871 4.523970 11.315284 20 6 0 0.069651 6.386335 8.713029 21 6 0 -0.205980 6.278606 10.080091 22 6 0 0.689051 5.667159 10.935963 23 6 0 1.889057 5.153204 10.434083 24 6 0 2.177845 5.258745 9.070985 25 6 0 1.273018 5.869912 8.223212 26 6 0 0.190199 9.631058 2.809689 27 6 0 1.219921 9.176786 1.992226 28 6 0 1.314266 9.633883 0.690923 29 6 0 0.417208 10.536733 0.151823 30 6 0 -0.612059 11.000280 0.959346 31 6 0 -0.703514 10.541395 2.257948 32 1 0 4.029038 12.287963 4.982885 33 1 0 0.047243 12.817218 3.931554 34 1 0 1.001548 7.861364 5.326695 35 1 0 -2.084778 8.971387 4.123432 36 1 0 -2.727145 7.231310 8.980378 37 1 0 -1.121308 6.686817 10.484322 38 1 0 0.469773 5.590356 11.990852 39 1 0 3.104849 4.860907 8.684473 40 1 0 1.489998 5.946556 7.168344 41 1 0 1.939331 8.473086 2.379000 42 1 0 0.526712 10.869000 -0.869543 43 1 0 -1.338842 11.711813 0.596612 44 1 0 -0.907943 10.830793 5.206120 45 1 0 0.197115 9.919351 6.241630 46 1 0 -0.405999 6.452277 3.720480 47 1 0 -2.172315 6.512826 3.626473 48 1 0 -1.194014 7.384731 2.440862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844586 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649282 4.215698 4.782662 0.000000 5 N 5.381021 3.409286 5.618998 3.010768 0.000000 6 N 6.196244 4.676304 5.738305 3.116388 1.348558 7 N 7.487592 4.510276 5.761689 4.812963 2.185662 8 N 2.551202 5.225143 7.394475 2.798492 4.521409 9 N 9.328919 12.571108 13.225184 9.010477 10.429977 10 C 7.360133 5.139222 5.791539 4.236095 2.076466 11 C 6.299323 3.296326 5.629761 4.135099 1.343035 12 C 3.966173 2.905771 5.891891 2.415143 1.441834 13 C 3.993363 2.857066 4.868387 1.404375 2.493453 14 C 2.844227 3.065794 5.789566 2.437040 3.823110 15 C 3.753390 3.991355 5.465171 2.907491 5.033197 16 C 1.731700 4.204735 7.105282 2.957839 4.299813 17 C 1.712212 6.239961 9.476325 4.995078 5.949117 18 C 2.538590 6.273382 8.764436 4.102709 5.464254 19 C 8.172339 11.460732 12.317711 7.981817 9.425127 20 C 3.975781 7.546335 9.493910 4.777146 6.239564 21 C 4.689042 8.628714 10.861265 6.112356 7.259494 22 C 6.060377 9.844515 11.674402 6.989789 8.194663 23 C 6.749591 10.109043 11.264704 6.774061 8.244285 24 C 6.283785 9.208957 9.954456 5.600764 7.364252 25 C 4.971587 7.899458 8.997284 4.467668 6.313431 26 C 5.202644 2.364317 3.615052 2.348556 2.872231 27 C 6.351997 3.614043 2.343183 2.638608 3.661517 28 C 7.502219 4.067178 1.343407 4.019805 4.604371 29 C 7.738228 3.611850 2.346847 4.929152 4.933292 30 C 6.830043 2.344242 3.602206 4.779945 4.374145 31 C 5.527655 1.356269 4.054578 3.668434 3.340599 32 H 8.278074 6.185887 6.180691 4.913241 3.114602 33 H 6.214722 2.660758 5.870609 4.673428 2.126148 34 H 4.146272 4.754666 5.716504 0.972072 3.441639 35 H 2.843360 2.357975 6.089107 3.348225 4.013588 36 H 2.443090 7.129094 10.549789 6.052252 6.849062 37 H 4.411444 8.642869 11.384168 6.627353 7.500453 38 H 6.754416 10.701768 12.725912 8.015780 9.050623 39 H 7.106549 9.648452 9.800300 5.768646 7.685599 40 H 4.913993 7.288298 7.977668 3.592773 5.782919 41 H 6.502488 4.497863 2.584180 2.245944 3.927264 42 H 8.762176 4.498407 2.586498 5.968667 5.893119 43 H 7.264991 2.557231 4.498852 5.744075 5.027243 44 H 3.697157 2.322663 6.407236 3.345403 2.051715 45 H 3.622442 3.890769 6.706720 2.571385 2.056593 46 H 4.225126 4.805215 5.411464 2.564166 5.211198 47 H 3.539558 4.577296 6.402702 3.901769 5.932278 48 H 4.648277 3.725635 4.679559 3.268536 5.181230 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844693 6.685061 0.000000 9 N 9.800626 12.008850 7.607228 0.000000 10 C 1.318834 1.356036 6.146612 10.855205 0.000000 11 C 2.201665 1.318032 5.759856 11.721651 2.082381 12 C 2.439070 3.586825 3.289177 9.913024 3.466703 13 C 3.202037 4.418096 2.955681 9.964667 4.225427 14 C 4.645021 5.818810 2.463786 10.009260 5.716110 15 C 5.693739 6.888560 3.133562 10.287181 6.728302 16 C 4.967973 6.462350 1.301272 8.865905 6.185765 17 C 6.454834 8.095317 2.300780 7.744555 7.708652 18 C 5.732432 7.613916 1.376303 6.844105 7.037341 19 C 8.875120 11.091651 6.465481 1.159261 9.984250 20 C 6.211039 8.284323 2.455642 5.378069 7.506471 21 C 7.213147 9.244995 3.729027 4.819456 8.466430 22 C 7.956892 10.070570 4.867338 3.501110 9.165538 23 C 7.822247 10.031979 5.070937 2.586498 9.002270 24 C 6.908661 9.155210 4.228779 3.502166 8.105220 25 C 6.045298 8.245335 2.849416 4.821269 7.313475 26 C 3.632381 4.166417 4.412012 11.316107 4.266779 27 C 4.012317 4.538962 5.170778 11.532294 4.476996 28 C 4.977530 4.960441 6.513290 12.857297 5.135861 29 C 5.566557 5.072353 7.180493 13.915874 5.588306 30 C 5.295729 4.731803 6.659310 13.745455 5.415149 31 C 4.379652 4.266371 5.336994 12.507553 4.775113 32 H 2.094259 2.144530 6.876232 10.879772 1.077355 33 H 3.224549 2.146541 6.090061 12.472478 3.140075 34 H 3.485814 5.403761 1.970504 8.147482 4.730775 35 H 5.066326 5.870417 3.315025 10.915242 6.009331 36 H 7.341691 8.952936 3.340348 7.705036 8.574176 37 H 7.603977 9.498271 4.074759 5.620175 8.837390 38 H 8.823235 10.887624 5.825355 3.481972 9.999513 39 H 7.091772 9.350363 4.862274 3.484480 8.222587 40 H 5.509819 7.694877 2.492167 5.633037 6.771757 41 H 3.961280 4.908532 4.923702 10.758064 4.542993 42 H 6.478366 5.758540 8.249021 14.924083 6.354999 43 H 6.050911 5.203933 7.413688 14.634341 6.075009 44 H 3.282402 3.901272 3.764697 10.637455 4.106548 45 H 2.613196 4.194675 2.693782 8.933698 3.810655 46 H 5.622788 7.070272 2.925498 9.532116 6.709258 47 H 6.653955 7.842346 3.442647 10.483797 7.719864 48 H 5.885560 6.796038 4.133427 11.228552 6.765425 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436323 1.547783 0.000000 14 C 4.696378 2.529180 1.560433 0.000000 15 C 5.865367 3.896805 2.549785 1.529047 0.000000 16 C 5.366270 2.891886 2.504234 1.499542 2.477739 17 C 7.055548 4.643957 4.773098 3.903977 4.683672 18 C 6.702914 4.263230 4.239920 3.656831 4.326623 19 C 10.730916 8.838397 8.884828 8.882446 9.191980 20 C 7.543677 5.242795 5.251825 4.913121 5.438538 21 C 8.526951 6.306700 6.508807 6.130936 6.726418 22 C 9.481635 7.379009 7.568502 7.321338 7.830207 23 C 9.563762 7.550171 7.588019 7.508988 7.869139 24 C 8.701075 6.691074 6.546024 6.559002 6.807602 25 C 7.655410 5.490871 5.291804 5.200811 5.507406 26 C 3.285401 2.527529 1.516868 2.516052 3.004687 27 C 4.012968 3.634663 2.525448 3.555499 3.569370 28 C 4.594274 4.770252 3.793312 4.696534 4.573527 29 C 4.610230 5.105790 4.333937 5.072114 5.081786 30 C 3.982735 4.384467 3.832074 4.406080 4.702691 31 C 3.267995 3.082675 2.547075 3.133268 3.707957 32 H 3.122399 4.452602 5.121444 6.637240 7.566273 33 H 1.077265 2.825044 3.696282 4.708095 5.894013 34 H 4.693616 2.632547 1.919702 2.485205 3.015898 35 H 4.637689 2.754617 2.157690 1.089726 2.154199 36 H 7.921196 5.584539 5.822969 4.937065 5.689266 37 H 8.699762 6.482638 6.813168 6.306003 7.011221 38 H 10.306118 8.250290 8.534658 8.253743 8.806872 39 H 9.007028 7.137810 6.876286 7.026591 7.142719 40 H 7.115799 4.987093 4.558914 4.567111 4.734412 41 H 4.517775 3.892139 2.721474 3.781402 3.656762 42 H 5.433607 6.152779 5.413272 6.115520 6.038226 43 H 4.441312 5.042811 4.676275 5.094425 5.453784 44 H 2.642314 1.086435 2.182589 2.664604 4.135036 45 H 3.274046 1.087406 2.157157 2.844982 4.211323 46 H 6.178744 4.173372 2.770778 2.157402 1.088295 47 H 6.753103 4.686827 3.498805 2.163998 1.088418 48 H 5.816562 4.236164 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598629 5.684846 0.000000 20 C 3.586408 2.530903 1.466113 4.218808 0.000000 21 C 4.713985 3.015916 2.496426 3.708662 1.398726 22 C 5.964501 4.393017 3.763986 2.446815 2.417086 23 C 6.305802 5.195763 4.257614 1.427237 2.791572 24 C 5.520897 4.937779 3.753298 2.446974 2.417452 25 C 4.140234 3.760635 2.478906 3.709735 1.398107 26 C 3.835226 6.192161 5.724317 10.263402 6.737372 27 C 4.829023 7.189601 6.533417 10.541572 7.367423 28 C 6.072253 8.468129 7.877779 11.884952 8.743559 29 C 6.522444 8.910946 8.509078 12.905199 9.520549 30 C 5.828072 8.133088 7.910505 12.686975 9.048360 31 C 4.498945 6.780098 6.559992 11.430308 7.715593 32 H 7.054996 8.491495 7.722543 10.091748 8.026203 33 H 5.476279 7.188343 7.020932 11.444621 8.013692 34 H 2.477796 4.222192 3.211611 7.092535 3.809383 35 H 2.117408 4.259054 4.326420 9.774867 5.691086 36 H 3.478919 1.076091 2.207045 6.598467 2.933859 37 H 4.824918 2.719835 2.721745 4.570932 2.155494 38 H 6.851600 5.051569 4.634997 2.666802 3.396734 39 H 6.157436 5.875395 4.619372 2.667672 3.397083 40 H 3.755497 4.031168 2.676361 4.581131 2.144024 41 H 4.849690 7.105760 6.273067 9.809500 6.926049 42 H 7.579714 9.970712 9.581138 13.927793 10.589093 43 H 6.472936 8.681429 8.600557 13.558820 9.809220 44 H 3.045688 4.663143 4.600427 9.538713 5.745199 45 H 2.629417 3.927510 3.453222 7.856571 4.313498 46 H 2.745256 4.784267 4.142023 8.473441 5.015590 47 H 2.699373 4.527250 4.395820 9.380048 5.560167 48 H 3.427709 5.714061 5.375584 10.150989 6.475625 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398588 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015899 9.055257 9.003815 7.891242 6.680190 27 C 8.708972 9.622356 9.375601 8.147239 7.054319 28 C 10.085906 11.003938 10.739461 9.492789 8.420484 29 C 10.820837 11.835723 11.699299 10.512301 9.362635 30 C 10.278477 11.387184 11.411158 10.322184 9.090541 31 C 8.922154 10.050142 10.129324 9.089890 7.830313 32 H 8.945907 9.509453 9.230377 8.339628 7.699788 33 H 8.978980 10.029806 10.218232 9.385294 8.257476 34 H 5.153447 6.031258 5.848693 4.709247 3.525533 35 H 6.801672 8.063661 8.378198 7.512121 6.140206 36 H 2.910891 4.235714 5.266983 5.287547 4.292786 37 H 1.080678 2.126284 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861934 3.384332 2.136881 1.079676 41 H 8.290048 9.091647 8.712549 7.427756 6.432364 42 H 11.895505 12.901763 12.739634 11.533227 10.403175 43 H 10.988152 12.147114 12.256040 11.217138 9.955634 44 H 6.706023 7.876840 8.209130 7.450302 6.202400 45 H 5.305779 6.352945 6.569284 5.800845 4.634888 46 H 6.365125 7.340214 7.212998 6.060419 4.840748 47 H 6.750593 7.895012 8.042814 7.080913 5.780455 48 H 7.781873 8.869201 8.853057 7.736136 6.466567 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380329 32 H 5.149623 5.149233 5.730189 6.281025 6.275888 33 H 3.380922 4.288229 4.716000 4.429881 3.545414 34 H 3.182047 3.591198 4.972927 5.854772 5.615181 35 H 2.708617 3.937672 4.875912 4.948123 4.036923 36 H 7.235129 8.258237 9.529976 9.937614 9.111295 37 H 8.323977 9.154069 10.513224 11.133257 10.468546 38 H 10.034899 10.648837 12.031279 12.830901 12.334171 39 H 8.109415 8.183272 9.480735 10.594552 10.544425 40 H 5.853453 6.107334 7.455485 8.452939 8.277103 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371301 2.159251 1.079847 44 H 2.896232 4.194360 5.172796 5.233394 4.260442 45 H 3.444035 4.433392 5.669203 6.124977 5.452127 46 H 3.360006 3.612952 4.718065 5.485961 5.324533 47 H 3.996495 4.612451 5.524011 5.913599 5.448414 48 H 2.664219 3.039707 3.796372 4.215549 3.950412 31 32 33 34 35 31 C 0.000000 32 H 5.733483 0.000000 33 H 2.923006 4.152120 0.000000 34 H 4.416674 5.373889 5.236182 0.000000 35 H 2.802293 7.008358 4.401448 3.493623 0.000000 36 H 7.761625 9.337864 8.024352 5.258282 5.199080 37 H 9.094259 9.389606 9.049093 5.699753 6.827038 38 H 10.982660 10.326563 10.833206 7.060542 8.936073 39 H 9.384658 8.349673 9.759205 4.970039 8.039364 40 H 7.073615 7.171918 7.730741 2.701249 5.585707 41 H 3.358152 5.069554 4.986171 3.153181 4.414159 42 H 3.376682 6.966395 5.203458 6.903964 5.945639 43 H 2.129215 6.955967 3.776902 6.532769 4.528224 44 H 2.969388 5.152375 2.546131 3.532450 2.452457 45 H 4.131318 4.677435 3.708981 2.391554 3.254602 46 H 4.352976 7.437637 6.384548 2.558641 3.053945 47 H 4.501067 8.581890 6.690655 3.844830 2.509811 48 H 3.199777 7.601568 5.768431 3.657281 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266502 0.000000 38 H 4.687853 2.450184 0.000000 39 H 6.302264 4.943056 4.290438 0.000000 40 H 4.766378 4.285162 4.942096 2.466784 0.000000 41 H 8.179010 8.846158 10.141866 7.359706 5.433514 42 H 10.992786 12.211342 13.901694 11.576839 9.474493 43 H 9.606760 11.093453 13.060323 11.493251 9.188482 44 H 5.523658 6.713976 8.682907 7.990055 5.784135 45 H 4.824687 5.494356 7.201951 6.325367 4.279422 46 H 5.801823 6.805603 8.361157 6.284882 3.967156 47 H 5.430318 6.940099 8.820114 7.494041 5.126212 48 H 6.718579 8.074009 9.858513 7.989530 5.623287 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653854 6.242867 4.712689 0.000000 45 H 4.477377 7.181869 6.118685 1.767529 0.000000 46 H 3.373990 6.437834 6.188010 4.650858 4.329035 47 H 4.722757 6.817270 6.074883 4.768517 4.904860 48 H 3.317558 5.104882 4.705940 4.427621 4.775497 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390045 0.0703933 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4045829800 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3647378286 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000018 0.000010 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 3.42D-15 for 1304 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3190 386. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000001 0.000004306 0.000001540 2 9 0.000002392 0.000003527 0.000001632 3 9 -0.000001761 -0.000001434 -0.000000801 4 8 -0.000000667 -0.000000988 -0.000000504 5 7 0.000003624 -0.000001120 0.000000425 6 7 0.000003488 -0.000002784 -0.000000310 7 7 0.000006034 -0.000002298 0.000000378 8 7 -0.000001203 0.000000959 -0.000000050 9 7 -0.000003307 -0.000006274 -0.000002766 10 6 0.000004853 -0.000003491 -0.000000538 11 6 0.000005097 -0.000000793 0.000000631 12 6 0.000002504 0.000000528 0.000000585 13 6 0.000000093 0.000000710 0.000000306 14 6 -0.000000756 0.000002616 0.000000689 15 6 -0.000003064 0.000002803 0.000000428 16 6 -0.000000633 0.000002357 0.000000762 17 6 -0.000000515 0.000002940 0.000000936 18 6 -0.000001009 0.000001186 0.000000197 19 6 -0.000002781 -0.000005087 -0.000002191 20 6 -0.000001449 -0.000000486 -0.000000396 21 6 -0.000000998 -0.000000409 -0.000000248 22 6 -0.000001495 -0.000001892 -0.000000911 23 6 -0.000002358 -0.000003523 -0.000001578 24 6 -0.000002895 -0.000003533 -0.000001752 25 6 -0.000002422 -0.000002033 -0.000001190 26 6 0.000000328 0.000000838 0.000000405 27 6 -0.000000733 -0.000000426 -0.000000236 28 6 -0.000000750 -0.000000160 -0.000000235 29 6 0.000000323 0.000001211 0.000000462 30 6 0.000001331 0.000002507 0.000001129 31 6 0.000001287 0.000002371 0.000000981 32 1 0.000005121 -0.000005177 -0.000000845 33 1 0.000005355 0.000000878 0.000001225 34 1 -0.000001028 -0.000000939 -0.000000493 35 1 -0.000000014 0.000003791 0.000001297 36 1 -0.000000128 0.000003486 0.000001152 37 1 -0.000000167 0.000000767 0.000000240 38 1 -0.000001024 -0.000001869 -0.000000795 39 1 -0.000003645 -0.000004777 -0.000002291 40 1 -0.000002842 -0.000002074 -0.000001220 41 1 -0.000001572 -0.000001516 -0.000000782 42 1 0.000000273 0.000001335 0.000000504 43 1 0.000002191 0.000003632 0.000001634 44 1 0.000003180 0.000001865 0.000001199 45 1 0.000002384 -0.000000030 0.000000413 46 1 -0.000003785 0.000001496 -0.000000161 47 1 -0.000003756 0.000004060 0.000000710 48 1 -0.000003094 0.000002943 0.000000433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006274 RMS 0.000002235 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 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 18 116 DE= 1.82D-11 DEPred=-1.20D-11 R=-1.51D+00 Trust test=-1.51D+00 RLast= 8.52D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00215 0.00256 0.00305 0.00381 0.00629 Eigenvalues --- 0.00924 0.01144 0.01386 0.01690 0.01792 Eigenvalues --- 0.01829 0.01883 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02193 0.02228 0.02239 0.02243 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02292 Eigenvalues --- 0.02300 0.02311 0.02323 0.02329 0.02535 Eigenvalues --- 0.02634 0.02740 0.03001 0.03908 0.04649 Eigenvalues --- 0.04993 0.05184 0.05402 0.05487 0.05629 Eigenvalues --- 0.05701 0.05766 0.06037 0.06520 0.06883 Eigenvalues --- 0.07554 0.08211 0.08335 0.09632 0.12852 Eigenvalues --- 0.15410 0.15608 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16012 Eigenvalues --- 0.16051 0.16082 0.16227 0.16999 0.17404 Eigenvalues --- 0.19002 0.19395 0.21148 0.22057 0.22178 Eigenvalues --- 0.22889 0.22962 0.23252 0.23919 0.23944 Eigenvalues --- 0.24488 0.24622 0.24800 0.24988 0.25008 Eigenvalues --- 0.25401 0.25623 0.25835 0.26327 0.27255 Eigenvalues --- 0.29523 0.29977 0.30962 0.31682 0.32094 Eigenvalues --- 0.33592 0.34710 0.34897 0.34970 0.35061 Eigenvalues --- 0.35190 0.35236 0.35379 0.35842 0.35947 Eigenvalues --- 0.35963 0.35989 0.36025 0.36108 0.36169 Eigenvalues --- 0.36411 0.36487 0.36609 0.37147 0.38440 Eigenvalues --- 0.39363 0.40893 0.41693 0.42499 0.42937 Eigenvalues --- 0.43320 0.43957 0.46116 0.46271 0.46933 Eigenvalues --- 0.47198 0.47437 0.47603 0.48235 0.48355 Eigenvalues --- 0.48832 0.49422 0.50580 0.52257 0.52988 Eigenvalues --- 0.53254 0.53776 0.54895 0.55855 0.60374 Eigenvalues --- 0.63795 0.68418 1.28942 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-3.28598653D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.15311395D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003331 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 -0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65388 R6 1.83695 0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 -0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 -0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 -0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05307 0.00000 0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 -0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 -0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 -0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 -0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 -0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 -0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85596 -0.00000 0.00000 -0.00000 -0.00000 1.85595 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12652 0.00000 0.00000 -0.00000 -0.00000 2.12652 A5 2.23828 0.00000 0.00000 0.00000 0.00000 2.23828 A6 1.78433 0.00000 0.00000 0.00000 0.00000 1.78433 A7 1.78512 -0.00000 0.00000 -0.00000 -0.00000 1.78512 A8 1.95843 -0.00000 0.00000 0.00000 0.00000 1.95843 A9 2.01205 0.00000 0.00000 -0.00000 -0.00000 2.01205 A10 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A11 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A12 1.92748 0.00000 0.00000 0.00000 0.00000 1.92748 A13 2.13866 0.00000 0.00000 0.00000 0.00000 2.13866 A14 2.21698 -0.00000 0.00000 -0.00000 -0.00000 2.21698 A15 1.97194 -0.00000 0.00000 -0.00000 -0.00000 1.97194 A16 1.87898 0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.88470 0.00000 0.00000 0.00000 0.00000 1.88470 A18 1.93174 0.00000 0.00000 0.00000 0.00000 1.93174 A19 1.89592 0.00000 0.00000 -0.00000 -0.00000 1.89592 A20 1.89888 -0.00000 0.00000 0.00000 0.00000 1.89888 A21 1.91452 -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 0.000033 0.000004 NO Predicted change in Energy=-1.434472D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901844 8.101467 6.704202 2 9 0 -1.704624 11.027368 3.033244 3 9 0 2.317915 9.179431 -0.077775 4 8 0 1.178724 8.316906 4.486449 5 7 0 1.080404 11.284857 4.982748 6 7 0 2.362991 11.070277 5.339869 7 7 0 2.165390 13.019800 4.214701 8 7 0 -0.479054 7.325832 6.511563 9 7 0 3.573594 4.012778 12.031496 10 6 0 2.969511 12.137800 4.858360 11 6 0 0.983842 12.443668 4.310754 12 6 0 0.046627 10.313051 5.239231 13 6 0 0.063797 9.133623 4.237089 14 6 0 -1.256568 8.316977 4.394171 15 6 0 -1.258396 7.086948 3.485870 16 6 0 -1.425894 7.893483 5.822669 17 6 0 -2.170086 7.374651 8.070927 18 6 0 -0.876434 7.028211 7.795200 19 6 0 2.818880 4.523993 11.315290 20 6 0 0.069649 6.386336 8.713030 21 6 0 -0.206007 6.278556 10.080083 22 6 0 0.689026 5.667116 10.935957 23 6 0 1.889063 5.153219 10.434087 24 6 0 2.177876 5.258810 9.070999 25 6 0 1.273044 5.869970 8.223224 26 6 0 0.190194 9.631057 2.809689 27 6 0 1.219910 9.176778 1.992222 28 6 0 1.314254 9.633873 0.690918 29 6 0 0.417200 10.536730 0.151822 30 6 0 -0.612060 11.000284 0.959348 31 6 0 -0.703514 10.541400 2.257950 32 1 0 4.029063 12.287930 4.982878 33 1 0 0.047272 12.817218 3.931550 34 1 0 1.001543 7.861362 5.326693 35 1 0 -2.084782 8.971400 4.123441 36 1 0 -2.727160 7.231280 8.980370 37 1 0 -1.121360 6.686720 10.484307 38 1 0 0.469729 5.590273 11.990838 39 1 0 3.104902 4.861018 8.684495 40 1 0 1.490045 5.946652 7.168364 41 1 0 1.939316 8.473073 2.378994 42 1 0 0.526703 10.868996 -0.869546 43 1 0 -1.338840 11.711823 0.596616 44 1 0 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6.239973 9.476325 4.995084 5.949139 18 C 2.538591 6.273387 8.764436 4.102712 5.464259 19 C 8.172340 11.460727 12.317710 7.981815 9.425108 20 C 3.975781 7.546337 9.493910 4.777147 6.239562 21 C 4.689042 8.628732 10.861277 6.112372 7.259527 22 C 6.060377 9.844528 11.674412 6.989803 8.194686 23 C 6.749592 10.109040 11.264703 6.774060 8.244271 24 C 6.283787 9.208939 9.954443 5.600746 7.364203 25 C 4.971589 7.899440 8.997269 4.467648 6.313382 26 C 5.202651 2.364317 3.615052 2.348555 2.872232 27 C 6.352000 3.614043 2.343183 2.638606 3.661517 28 C 7.502222 4.067178 1.343407 4.019804 4.604372 29 C 7.738233 3.611850 2.346847 4.929151 4.933294 30 C 6.830051 2.344243 3.602206 4.779945 4.374148 31 C 5.527665 1.356269 4.054578 3.668433 3.340601 32 H 8.278097 6.185891 6.180695 4.913237 3.114602 33 H 6.214755 2.660762 5.870605 4.673425 2.126149 34 H 4.146277 4.754666 5.716503 0.972072 3.441633 35 H 2.843361 2.357977 6.089107 3.348225 4.013588 36 H 2.443088 7.129108 10.549789 6.052259 6.849088 37 H 4.411443 8.642903 11.384190 6.627383 7.500519 38 H 6.754415 10.701790 12.725929 8.015801 9.050665 39 H 7.106551 9.648422 9.800275 5.768614 7.685521 40 H 4.913997 7.288265 7.977640 3.592728 5.782833 41 H 6.502488 4.497863 2.584180 2.245942 3.927264 42 H 8.762180 4.498407 2.586498 5.968666 5.893121 43 H 7.265002 2.557231 4.498852 5.744074 5.027245 44 H 3.697188 2.322662 6.407235 3.345404 2.051715 45 H 3.622466 3.890768 6.706721 2.571387 2.056593 46 H 4.225116 4.805211 5.411452 2.564164 5.211194 47 H 3.539534 4.577297 6.402698 3.901768 5.932277 48 H 4.648263 3.725631 4.679557 3.268541 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844683 6.685053 0.000000 9 N 9.800598 12.008821 7.607229 0.000000 10 C 1.318834 1.356036 6.146602 10.855173 0.000000 11 C 2.201665 1.318032 5.759850 11.721629 2.082380 12 C 2.439070 3.586825 3.289171 9.913012 3.466703 13 C 3.202037 4.418095 2.955678 9.964663 4.225427 14 C 4.645020 5.818810 2.463787 10.009262 5.716109 15 C 5.693738 6.888559 3.133570 10.287195 6.728301 16 C 4.967974 6.462354 1.301272 8.865906 6.185767 17 C 6.454852 8.095341 2.300780 7.744557 7.708673 18 C 5.732435 7.613922 1.376304 6.844106 7.037344 19 C 8.875096 11.091625 6.465482 1.159261 9.984222 20 C 6.211033 8.284319 2.455643 5.378069 7.506465 21 C 7.213180 9.245032 3.729031 4.819456 8.466466 22 C 7.956915 10.070595 4.867341 3.501110 9.165563 23 C 7.822227 10.031960 5.070938 2.586497 9.002248 24 C 6.908599 9.155149 4.228778 3.502166 8.105153 25 C 6.045238 8.245278 2.849414 4.821269 7.313412 26 C 3.632383 4.166418 4.412011 11.316103 4.266780 27 C 4.012320 4.538961 5.170776 11.532292 4.476997 28 C 4.977534 4.960442 6.513288 12.857295 5.135864 29 C 5.566562 5.072356 7.180491 13.915870 5.588311 30 C 5.295733 4.731807 6.659309 13.745451 5.415154 31 C 4.379656 4.266374 5.336993 12.507548 4.775117 32 H 2.094259 2.144530 6.876221 10.879734 1.077355 33 H 3.224549 2.146541 6.090058 12.472459 3.140075 34 H 3.485807 5.403754 1.970502 8.147480 4.730767 35 H 5.066326 5.870420 3.315025 10.915242 6.009332 36 H 7.341715 8.952966 3.340348 7.705040 8.574203 37 H 7.604046 9.498347 4.074766 5.620174 8.837465 38 H 8.823280 10.887674 5.825359 3.481972 9.999563 39 H 7.091675 9.350266 4.862271 3.484480 8.222481 40 H 5.509715 7.694780 2.492162 5.633037 6.771651 41 H 3.961281 4.908529 4.923699 10.758062 4.542993 42 H 6.478371 5.758543 8.249020 14.924079 6.355004 43 H 6.050915 5.203938 7.413687 14.634336 6.075015 44 H 3.282402 3.901273 3.764695 10.637446 4.106548 45 H 2.613195 4.194676 2.693774 8.933685 3.810655 46 H 5.622784 7.070266 2.925510 9.532136 6.709252 47 H 6.653954 7.842346 3.442653 10.483811 7.719862 48 H 5.885563 6.796038 4.133434 11.228568 6.765426 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436322 1.547783 0.000000 14 C 4.696379 2.529180 1.560432 0.000000 15 C 5.865366 3.896806 2.549785 1.529047 0.000000 16 C 5.366275 2.891890 2.504235 1.499542 2.477738 17 C 7.055573 4.643977 4.773106 3.903977 4.683664 18 C 6.702922 4.263237 4.239923 3.656832 4.326624 19 C 10.730896 8.838386 8.884824 8.882448 9.191993 20 C 7.543676 5.242795 5.251825 4.913122 5.438544 21 C 8.526987 6.306728 6.508824 6.130941 6.726415 22 C 9.481660 7.379029 7.568515 7.321343 7.830209 23 C 9.563748 7.550163 7.588017 7.508991 7.869150 24 C 8.701024 6.691040 6.546006 6.559002 6.807622 25 C 7.655361 5.490836 5.291784 5.200810 5.507426 26 C 3.285400 2.527529 1.516868 2.516051 3.004684 27 C 4.012965 3.634663 2.525448 3.555497 3.569366 28 C 4.594271 4.770252 3.793312 4.696533 4.573523 29 C 4.610230 5.105790 4.333937 5.072113 5.081781 30 C 3.982736 4.384468 3.832074 4.406080 4.702687 31 C 3.267996 3.082675 2.547075 3.133268 3.707954 32 H 3.122398 4.452602 5.121444 6.637239 7.566271 33 H 1.077265 2.825045 3.696281 4.708098 5.894013 34 H 4.693610 2.632545 1.919702 2.485206 3.015903 35 H 4.637691 2.754617 2.157689 1.089726 2.154199 36 H 7.921227 5.584561 5.822977 4.937064 5.689256 37 H 8.699832 6.482692 6.813198 6.306011 7.011211 38 H 10.306164 8.250324 8.534679 8.253749 8.806869 39 H 9.006946 7.137756 6.876256 7.026589 7.142746 40 H 7.115714 4.987028 4.558875 4.567107 4.734444 41 H 4.517771 3.892139 2.721473 3.781400 3.656758 42 H 5.433606 6.152780 5.413272 6.115519 6.038221 43 H 4.441315 5.042812 4.676275 5.094425 5.453781 44 H 2.642314 1.086435 2.182589 2.664607 4.135037 45 H 3.274047 1.087406 2.157157 2.844981 4.211324 46 H 6.178739 4.173371 2.770775 2.157402 1.088295 47 H 6.753103 4.686828 3.498804 2.163998 1.088418 48 H 5.816561 4.236165 2.804846 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598630 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713988 3.015914 2.496426 3.708662 1.398727 22 C 5.964504 4.393016 3.763987 2.446815 2.417087 23 C 6.305803 5.195765 4.257615 1.427237 2.791573 24 C 5.520897 4.937783 3.753298 2.446975 2.417453 25 C 4.140233 3.760639 2.478907 3.709735 1.398107 26 C 3.835227 6.192167 5.724319 10.263399 6.737373 27 C 4.829022 7.189603 6.533418 10.541570 7.367423 28 C 6.072252 8.468131 7.877779 11.884951 8.743559 29 C 6.522444 8.910950 8.509079 12.905197 9.520549 30 C 5.828073 8.133095 7.910508 12.686971 9.048361 31 C 4.498947 6.780106 6.559995 11.430304 7.715594 32 H 7.054996 8.491514 7.722544 10.091714 8.026195 33 H 5.476287 7.188369 7.020941 11.444606 8.013694 34 H 2.477797 4.222197 3.211614 7.092534 3.809384 35 H 2.117408 4.259054 4.326420 9.774867 5.691086 36 H 3.478919 1.076091 2.207046 6.598471 2.933861 37 H 4.824923 2.719830 2.721746 4.570931 2.155494 38 H 6.851603 5.051567 4.634997 2.666802 3.396735 39 H 6.157435 5.875399 4.619373 2.667673 3.397083 40 H 3.755495 4.031174 2.676363 4.581131 2.144025 41 H 4.849688 7.105761 6.273067 9.809498 6.926049 42 H 7.579714 9.970716 9.581140 13.927791 10.589093 43 H 6.472938 8.681438 8.600561 13.558816 9.809221 44 H 3.045695 4.663167 4.600436 9.538705 5.745202 45 H 2.629420 3.927532 3.453229 7.856560 4.313498 46 H 2.745257 4.784262 4.142028 8.473460 5.015600 47 H 2.699370 4.527233 4.395816 9.380060 5.560169 48 H 3.427709 5.714053 5.375586 10.151004 6.475632 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397344 0.000000 25 C 2.408830 2.782291 2.404397 1.382375 0.000000 26 C 8.015914 9.055269 9.003813 7.891225 6.680173 27 C 8.708985 9.622367 9.375600 8.147224 7.054302 28 C 10.085919 11.003949 10.739460 9.492775 8.420469 29 C 10.820851 11.835734 11.699297 10.512285 9.362620 30 C 10.278493 11.387196 11.411156 10.322168 9.090525 31 C 8.922170 10.050155 10.129322 9.089873 7.830296 32 H 8.945943 9.509478 9.230351 8.339553 7.699720 33 H 8.979015 10.029831 10.218221 9.385251 8.257434 34 H 5.153462 6.031270 5.848692 4.709231 3.525513 35 H 6.801676 8.063664 8.378198 7.512117 6.140202 36 H 2.910887 4.235712 5.266986 5.287554 4.292792 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398984 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290060 9.091658 8.712548 7.427741 6.432347 42 H 11.895519 12.901775 12.739633 11.533212 10.403160 43 H 10.988168 12.147126 12.256038 11.217122 9.955618 44 H 6.706052 7.876860 8.209125 7.450273 6.202371 45 H 5.305811 6.352966 6.569275 5.800807 4.634847 46 H 6.365126 7.340220 7.213015 6.060447 4.840776 47 H 6.750579 7.895004 8.042824 7.080939 5.780481 48 H 7.781873 8.869205 8.853071 7.736156 6.466587 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380328 32 H 5.149625 5.149236 5.730194 6.281031 6.275894 33 H 3.380920 4.288225 4.715996 4.429878 3.545413 34 H 3.182047 3.591198 4.972926 5.854771 5.615181 35 H 2.708617 3.937672 4.875912 4.948124 4.036925 36 H 7.235136 8.258240 9.529978 9.937619 9.111303 37 H 8.324006 9.154094 10.513249 11.133284 10.468576 38 H 10.034919 10.648855 12.031297 12.830920 12.334191 39 H 8.109386 8.183244 9.480708 10.594525 10.544397 40 H 5.853418 6.107301 7.455455 8.452910 8.277073 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896232 4.194360 5.172795 5.233393 4.260441 45 H 3.444035 4.433393 5.669204 6.124978 5.452127 46 H 3.359999 3.612942 4.718054 5.485950 5.324525 47 H 3.996495 4.612449 5.524008 5.913597 5.448413 48 H 2.664219 3.039707 3.796370 4.215545 3.950408 31 32 33 34 35 31 C 0.000000 32 H 5.733488 0.000000 33 H 2.923005 4.152120 0.000000 34 H 4.416674 5.373880 5.236179 0.000000 35 H 2.802295 7.008359 4.401452 3.493623 0.000000 36 H 7.761634 9.337890 8.024385 5.258287 5.199080 37 H 9.094290 9.389682 9.049162 5.699780 6.827047 38 H 10.982681 10.326615 10.833251 7.060560 8.936078 39 H 9.384628 8.349555 9.759134 4.970011 8.039358 40 H 7.073583 7.171804 7.730668 2.701203 5.585700 41 H 3.358152 5.069555 4.986167 3.153180 4.414158 42 H 3.376682 6.966402 5.203455 6.903963 5.945640 43 H 2.129215 6.955974 3.776902 6.532769 4.528226 44 H 2.969386 5.152375 2.546133 3.532450 2.452458 45 H 4.131318 4.677435 3.708983 2.391552 3.254599 46 H 4.352970 7.437631 6.384544 2.558646 3.053945 47 H 4.501067 8.581888 6.690658 3.844832 2.509812 48 H 3.199774 7.601570 5.768429 3.657289 2.478300 36 37 38 39 40 36 H 0.000000 37 H 2.266488 0.000000 38 H 4.687848 2.450183 0.000000 39 H 6.302272 4.943056 4.290438 0.000000 40 H 4.766388 4.285163 4.942096 2.466783 0.000000 41 H 8.179011 8.846181 10.141883 7.359679 5.433481 42 H 10.992790 12.211369 13.901713 11.576813 9.474465 43 H 9.606769 11.093484 13.060344 11.493222 9.188452 44 H 5.523685 6.714031 8.682941 7.990008 5.784082 45 H 4.824712 5.494417 7.201988 6.325307 4.279349 46 H 5.801815 6.805596 8.361157 6.284918 3.967199 47 H 5.430297 6.940070 8.820097 7.494080 5.126258 48 H 6.718569 8.074003 9.858513 7.989558 5.623316 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653854 6.242865 4.712688 0.000000 45 H 4.477378 7.181870 6.118685 1.767529 0.000000 46 H 3.373980 6.437823 6.188003 4.650859 4.329037 47 H 4.722754 6.817268 6.074884 4.768520 4.904859 48 H 3.317561 5.104877 4.705935 4.427621 4.775499 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390042 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4043835812 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3645384349 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000017 -0.000011 0.000015 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1869. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2187 1232. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1869. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3010 1522. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000065 0.000004323 0.000001449 2 9 0.000002404 0.000003549 0.000001628 3 9 -0.000001718 -0.000001435 -0.000000839 4 8 -0.000000776 -0.000000967 -0.000000376 5 7 0.000003700 -0.000000743 0.000000181 6 7 0.000003823 -0.000002997 -0.000000238 7 7 0.000005628 -0.000002437 0.000000141 8 7 -0.000001184 0.000000837 0.000000167 9 7 -0.000003303 -0.000006278 -0.000002769 10 6 0.000004844 -0.000003640 -0.000000266 11 6 0.000005022 -0.000000440 0.000000709 12 6 0.000002380 0.000000298 0.000000555 13 6 0.000000333 0.000000778 0.000000221 14 6 -0.000000808 0.000002518 0.000000762 15 6 -0.000003011 0.000002808 0.000000443 16 6 -0.000000886 0.000002458 0.000000582 17 6 -0.000000262 0.000002928 0.000000890 18 6 -0.000001017 0.000001045 0.000000393 19 6 -0.000002532 -0.000005282 -0.000001930 20 6 -0.000001504 -0.000000410 -0.000000406 21 6 -0.000000945 -0.000000353 -0.000000489 22 6 -0.000001601 -0.000001770 -0.000000851 23 6 -0.000002558 -0.000003392 -0.000001709 24 6 -0.000002916 -0.000003555 -0.000002008 25 6 -0.000002558 -0.000002031 -0.000001092 26 6 0.000000302 0.000000909 0.000000294 27 6 -0.000000749 -0.000000376 -0.000000268 28 6 -0.000000815 -0.000000177 -0.000000103 29 6 0.000000324 0.000001242 0.000000436 30 6 0.000001347 0.000002489 0.000001105 31 6 0.000001336 0.000002262 0.000001034 32 1 0.000005169 -0.000005159 -0.000000833 33 1 0.000005468 0.000000759 0.000001274 34 1 -0.000001012 -0.000000904 -0.000000525 35 1 -0.000000017 0.000003800 0.000001301 36 1 -0.000000106 0.000003484 0.000001173 37 1 -0.000000146 0.000000851 0.000000262 38 1 -0.000000974 -0.000001841 -0.000000758 39 1 -0.000003641 -0.000004852 -0.000002273 40 1 -0.000002858 -0.000002133 -0.000001216 41 1 -0.000001586 -0.000001485 -0.000000808 42 1 0.000000270 0.000001339 0.000000503 43 1 0.000002178 0.000003637 0.000001625 44 1 0.000003167 0.000001845 0.000001188 45 1 0.000002413 -0.000000002 0.000000446 46 1 -0.000003824 0.000001498 -0.000000170 47 1 -0.000003775 0.000004056 0.000000707 48 1 -0.000003089 0.000002948 0.000000460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006278 RMS 0.000002238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000436 RMS 0.000000078 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 18 117 DE= 2.00D-11 DEPred=-1.43D-11 R=-1.39D+00 Trust test=-1.39D+00 RLast= 9.08D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.34495157D-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= 2.11052723D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005757 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 -0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 -0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 -0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 -0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 -0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 -0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 -0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 -0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 -0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 -0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 -0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 -0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 -0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 -0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 -0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 -0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 -0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 -0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85595 -0.00000 0.00000 0.00000 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-0.01042 D103 -0.00195 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D104 3.13706 -0.00000 0.00000 -0.00000 -0.00000 3.13706 D105 0.02911 -0.00000 0.00000 -0.00000 -0.00000 0.02911 D106 -3.13400 -0.00000 0.00000 -0.00000 -0.00000 -3.13400 D107 -3.11849 0.00000 0.00000 0.00000 0.00000 -3.11849 D108 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D109 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D110 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D111 0.00276 0.00000 0.00000 -0.00000 -0.00000 0.00276 D112 -3.14010 0.00000 0.00000 -0.00000 -0.00000 -3.14010 D113 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13831 D114 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 D115 0.00455 -0.00000 0.00000 0.00000 0.00000 0.00455 D116 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D117 -0.00481 0.00000 0.00000 0.00000 0.00000 -0.00481 D118 3.13356 -0.00000 0.00000 -0.00000 -0.00000 3.13355 D119 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12212 -0.00000 0.00000 -0.00000 -0.00000 3.12212 D122 0.00185 -0.00000 0.00000 -0.00000 -0.00000 0.00185 D123 -0.01631 -0.00000 0.00000 0.00000 0.00000 -0.01631 D124 -3.13658 -0.00000 0.00000 -0.00000 -0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000361 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-5.433113D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901827 8.101493 6.704205 2 9 0 -1.704634 11.027346 3.033235 3 9 0 2.317949 9.179462 -0.077759 4 8 0 1.178734 8.316914 4.486456 5 7 0 1.080376 11.284869 4.982753 6 7 0 2.362966 11.070303 5.339873 7 7 0 2.165339 13.019830 4.214714 8 7 0 -0.479051 7.325813 6.511555 9 7 0 3.573577 4.012735 12.031485 10 6 0 2.969472 12.137837 4.858370 11 6 0 0.983799 12.443682 4.310766 12 6 0 0.046612 10.313048 5.239231 13 6 0 0.063801 9.133620 4.237089 14 6 0 -1.256559 8.316961 4.394163 15 6 0 -1.258368 7.086930 3.485866 16 6 0 -1.425888 7.893473 5.822663 17 6 0 -2.170069 7.374681 8.070934 18 6 0 -0.876425 7.028217 7.795198 19 6 0 2.818867 4.523959 11.315281 20 6 0 0.069653 6.386334 8.713027 21 6 0 -0.205959 6.278645 10.080096 22 6 0 0.689070 5.667195 10.935968 23 6 0 1.889055 5.153197 10.434080 24 6 0 2.177824 5.258698 9.070975 25 6 0 1.272998 5.869870 8.223202 26 6 0 0.190202 9.631058 2.809690 27 6 0 1.219929 9.176792 1.992230 28 6 0 1.314276 9.633891 0.690928 29 6 0 0.417216 10.536738 0.151826 30 6 0 -0.612056 11.000279 0.959346 31 6 0 -0.703513 10.541391 2.257947 32 1 0 4.029022 12.287981 4.982888 33 1 0 0.047223 12.817219 3.931562 34 1 0 1.001551 7.861363 5.326696 35 1 0 -2.084776 8.971377 4.123425 36 1 0 -2.727137 7.231326 8.980382 37 1 0 -1.121269 6.686892 10.484332 38 1 0 0.469809 5.590423 11.990863 39 1 0 3.104811 4.860827 8.684457 40 1 0 1.489962 5.946483 7.168329 41 1 0 1.939341 8.473095 2.379005 42 1 0 0.526722 10.869007 -0.869540 43 1 0 -1.338842 11.711809 0.596611 44 1 0 -0.907952 10.830786 5.206118 45 1 0 0.197108 9.919350 6.241630 46 1 0 -0.405989 6.452272 3.720480 47 1 0 -2.172304 6.512817 3.626467 48 1 0 -1.194001 7.384724 2.440859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844575 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649279 4.215697 4.782662 0.000000 5 N 5.381005 3.409285 5.618995 3.010770 0.000000 6 N 6.196231 4.676301 5.738296 3.116389 1.348558 7 N 7.487574 4.510275 5.761687 4.812967 2.185662 8 N 2.551202 5.225142 7.394476 2.798492 4.521412 9 N 9.328918 12.571110 13.225183 9.010477 10.429986 10 C 7.360118 5.139220 5.791531 4.236097 2.076466 11 C 6.299305 3.296326 5.629763 4.135103 1.343035 12 C 3.966158 2.905771 5.891890 2.415144 1.441834 13 C 3.993357 2.857066 4.868387 1.404375 2.493453 14 C 2.844227 3.065792 5.789568 2.437041 3.823111 15 C 3.753398 3.991354 5.465177 2.907491 5.033198 16 C 1.731700 4.204731 7.105284 2.957838 4.299811 17 C 1.712212 6.239952 9.476325 4.995074 5.949103 18 C 2.538590 6.273378 8.764436 4.102706 5.464248 19 C 8.172338 11.460733 12.317710 7.981817 9.425135 20 C 3.975780 7.546332 9.493910 4.777144 6.239563 21 C 4.689043 8.628699 10.861255 6.112342 7.259465 22 C 6.060377 9.844503 11.674393 6.989778 8.194642 23 C 6.749590 10.109043 11.264702 6.774060 8.244291 24 C 6.283783 9.208968 9.954464 5.600775 7.364284 25 C 4.971585 7.899469 8.997293 4.467682 6.313464 26 C 5.202639 2.364317 3.615052 2.348556 2.872230 27 C 6.351996 3.614043 2.343183 2.638608 3.661515 28 C 7.502218 4.067178 1.343407 4.019805 4.604368 29 C 7.738225 3.611850 2.346847 4.929152 4.933289 30 C 6.830037 2.344243 3.602206 4.779945 4.374143 31 C 5.527648 1.356269 4.054578 3.668433 3.340597 32 H 8.278060 6.185884 6.180680 4.913243 3.114602 33 H 6.214701 2.660759 5.870615 4.673432 2.126148 34 H 4.146270 4.754666 5.716504 0.972072 3.441642 35 H 2.843360 2.357972 6.089108 3.348225 4.013587 36 H 2.443090 7.129084 10.549789 6.052248 6.849044 37 H 4.411444 8.642841 11.384151 6.627330 7.500400 38 H 6.754417 10.701749 12.725897 8.015763 9.050586 39 H 7.106547 9.648473 9.800316 5.768668 7.685653 40 H 4.913989 7.288321 7.977688 3.592805 5.782980 41 H 6.502488 4.497863 2.584180 2.245944 3.927263 42 H 8.762174 4.498407 2.586498 5.968667 5.893115 43 H 7.264985 2.557231 4.498852 5.744075 5.027240 44 H 3.697139 2.322662 6.407235 3.345403 2.051715 45 H 3.622426 3.890768 6.706719 2.571386 2.056594 46 H 4.225133 4.805215 5.411471 2.564168 5.211200 47 H 3.539571 4.577293 6.402707 3.901770 5.932278 48 H 4.648284 3.725634 4.679564 3.268535 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844699 6.685066 0.000000 9 N 9.800640 12.008864 7.607228 0.000000 10 C 1.318834 1.356036 6.146618 10.855221 0.000000 11 C 2.201666 1.318032 5.759860 11.721661 2.082381 12 C 2.439070 3.586825 3.289179 9.913029 3.466703 13 C 3.202036 4.418098 2.955681 9.964668 4.225427 14 C 4.645021 5.818811 2.463786 10.009259 5.716110 15 C 5.693739 6.888562 3.133559 10.287175 6.728303 16 C 4.967973 6.462348 1.301273 8.865905 6.185764 17 C 6.454822 8.095301 2.300781 7.744555 7.708639 18 C 5.732430 7.613910 1.376303 6.844105 7.037337 19 C 8.875133 11.091662 6.465481 1.159261 9.984264 20 C 6.211041 8.284322 2.455642 5.378069 7.506472 21 C 7.213119 9.244962 3.729025 4.819456 8.466400 22 C 7.956871 10.070545 4.867336 3.501111 9.165514 23 C 7.822256 10.031987 5.070936 2.586498 9.002280 24 C 6.908702 9.155250 4.228780 3.502167 8.105264 25 C 6.045339 8.245373 2.849418 4.821269 7.313517 26 C 3.632376 4.166418 4.412013 11.316108 4.266776 27 C 4.012310 4.538963 5.170779 11.532294 4.476991 28 C 4.977521 4.960440 6.513290 12.857297 5.135854 29 C 5.566549 5.072351 7.180493 13.915874 5.588299 30 C 5.295722 4.731800 6.659310 13.745456 5.415143 31 C 4.379647 4.266370 5.336994 12.507554 4.775109 32 H 2.094259 2.144530 6.876238 10.879791 1.077355 33 H 3.224549 2.146542 6.090063 12.472485 3.140075 34 H 3.485817 5.403766 1.970504 8.147481 4.730779 35 H 5.066325 5.870416 3.315026 10.915242 6.009330 36 H 7.341676 8.952915 3.340348 7.705035 8.574159 37 H 7.603923 9.498210 4.074754 5.620176 8.837331 38 H 8.823197 10.887580 5.825352 3.481972 9.999470 39 H 7.091839 9.350430 4.862276 3.484480 8.222660 40 H 5.509893 7.694947 2.492171 5.633038 6.771833 41 H 3.961274 4.908534 4.923703 10.758063 4.542990 42 H 6.478357 5.758537 8.249022 14.924083 6.354991 43 H 6.050904 5.203929 7.413687 14.634342 6.075003 44 H 3.282402 3.901271 3.764698 10.637460 4.106548 45 H 2.613198 4.194675 2.693785 8.933704 3.810657 46 H 5.622789 7.070277 2.925493 9.532108 6.709261 47 H 6.653955 7.842347 3.442644 10.483792 7.719865 48 H 5.885558 6.796040 4.133423 11.228545 6.765424 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436326 1.547783 0.000000 14 C 4.696380 2.529180 1.560434 0.000000 15 C 5.865370 3.896806 2.549786 1.529047 0.000000 16 C 5.366267 2.891883 2.504233 1.499542 2.477739 17 C 7.055531 4.643943 4.773092 3.903977 4.683678 18 C 6.702908 4.263224 4.239917 3.656830 4.326623 19 C 10.730924 8.838401 8.884828 8.882445 9.191975 20 C 7.543675 5.242792 5.251823 4.913120 5.438537 21 C 8.526920 6.306677 6.508793 6.130932 6.726422 22 C 9.481611 7.378992 7.568491 7.321335 7.830209 23 C 9.563767 7.550173 7.588019 7.508987 7.869134 24 C 8.701108 6.691097 6.546035 6.559003 6.807590 25 C 7.655442 5.490896 5.291817 5.200813 5.507395 26 C 3.285405 2.527528 1.516868 2.516053 3.004689 27 C 4.012971 3.634662 2.525448 3.555500 3.569374 28 C 4.594276 4.770250 3.793312 4.696536 4.573532 29 C 4.610231 5.105788 4.333937 5.072115 5.081789 30 C 3.982736 4.384466 3.832074 4.406080 4.702693 31 C 3.267996 3.082674 2.547075 3.133268 3.707958 32 H 3.122399 4.452602 5.121444 6.637240 7.566274 33 H 1.077265 2.825044 3.696284 4.708095 5.894016 34 H 4.693621 2.632549 1.919703 2.485206 3.015897 35 H 4.637688 2.754617 2.157690 1.089726 2.154199 36 H 7.921175 5.584523 5.822962 4.937065 5.689274 37 H 8.699704 6.482595 6.813143 6.305996 7.011230 38 H 10.306077 8.250261 8.534641 8.253739 8.806877 39 H 9.007084 7.137848 6.876307 7.026594 7.142703 40 H 7.115860 4.987140 4.558942 4.567115 4.734392 41 H 4.517779 3.892138 2.721474 3.781404 3.656766 42 H 5.433607 6.152778 5.413272 6.115521 6.038229 43 H 4.441312 5.042810 4.676274 5.094425 5.453786 44 H 2.642312 1.086435 2.182588 2.664603 4.135035 45 H 3.274046 1.087406 2.157157 2.844983 4.211323 46 H 6.178750 4.173373 2.770779 2.157403 1.088295 47 H 6.753104 4.686827 3.498805 2.163998 1.088418 48 H 5.816565 4.236164 2.804844 2.165266 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222943 1.367327 0.000000 19 C 7.716245 6.598628 5.684846 0.000000 20 C 3.586408 2.530903 1.466113 4.218809 0.000000 21 C 4.713983 3.015918 2.496425 3.708662 1.398726 22 C 5.964500 4.393018 3.763986 2.446815 2.417086 23 C 6.305802 5.195762 4.257614 1.427237 2.791572 24 C 5.520898 4.937777 3.753297 2.446975 2.417452 25 C 4.140235 3.760632 2.478906 3.709736 1.398107 26 C 3.835225 6.192156 5.724314 10.263402 6.737370 27 C 4.829024 7.189599 6.533416 10.541572 7.367422 28 C 6.072253 8.468127 7.877778 11.884952 8.743557 29 C 6.522443 8.910943 8.509076 12.905199 9.520547 30 C 5.828071 8.133083 7.910502 12.686975 9.048358 31 C 4.498943 6.780092 6.559988 11.430308 7.715591 32 H 7.054996 8.491482 7.722540 10.091765 8.026206 33 H 5.476275 7.188324 7.020923 11.444627 8.013688 34 H 2.477797 4.222188 3.211609 7.092535 3.809381 35 H 2.117408 4.259053 4.326419 9.774868 5.691086 36 H 3.478919 1.076091 2.207045 6.598466 2.933858 37 H 4.824914 2.719839 2.721744 4.570933 2.155493 38 H 6.851599 5.051572 4.634997 2.666802 3.396734 39 H 6.157438 5.875392 4.619372 2.667673 3.397083 40 H 3.755499 4.031163 2.676360 4.581132 2.144024 41 H 4.849692 7.105760 6.273067 9.809499 6.926048 42 H 7.579713 9.970710 9.581137 13.927793 10.589091 43 H 6.472934 8.681424 8.600554 13.558821 9.809218 44 H 3.045683 4.663128 4.600420 9.538717 5.745196 45 H 2.629415 3.927495 3.453216 7.856577 4.313496 46 H 2.745256 4.784273 4.142023 8.473434 5.015587 47 H 2.699375 4.527262 4.395823 9.380043 5.560168 48 H 3.427709 5.714066 5.375584 10.150983 6.475623 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421045 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015885 9.055246 9.003814 7.891252 6.680202 27 C 8.708960 9.622346 9.375600 8.147249 7.054330 28 C 10.085895 11.003928 10.739460 9.492799 8.420494 29 C 10.820825 11.835712 11.699298 10.512310 9.362646 30 C 10.278464 11.387173 11.411157 10.322195 9.090552 31 C 8.922140 10.050131 10.129324 9.089901 7.830324 32 H 8.945877 9.509430 9.230390 8.339677 7.699835 33 H 8.978949 10.029782 10.218235 9.385322 8.257503 34 H 5.153434 6.031248 5.848692 4.709258 3.525546 35 H 6.801668 8.063658 8.378198 7.512123 6.140209 36 H 2.910896 4.235716 5.266981 5.287543 4.292780 37 H 1.080678 2.126284 3.378875 3.862814 3.393044 38 H 2.140407 1.080172 2.151511 3.398985 3.862444 39 H 3.862539 3.399314 2.150517 1.080279 2.141603 40 H 3.385980 3.861934 3.384333 2.136882 1.079676 41 H 8.290038 9.091638 8.712548 7.427765 6.432374 42 H 11.895493 12.901753 12.739633 11.533236 10.403185 43 H 10.988138 12.147102 12.256040 11.217149 9.955644 44 H 6.706000 7.876822 8.209132 7.450322 6.202421 45 H 5.305753 6.352925 6.569287 5.800871 4.634917 46 H 6.365129 7.340216 7.212991 6.060404 4.840733 47 H 6.750606 7.895020 8.042810 7.080897 5.780438 48 H 7.781875 8.869202 8.853052 7.736125 6.466557 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380329 32 H 5.149619 5.149227 5.730180 6.281015 6.275880 33 H 3.380926 4.288235 4.716005 4.429886 3.545418 34 H 3.182048 3.591199 4.972927 5.854772 5.615182 35 H 2.708617 3.937673 4.875912 4.948123 4.036923 36 H 7.235124 8.258235 9.529974 9.937611 9.111289 37 H 8.323953 9.154049 10.513204 11.133235 10.468522 38 H 10.034881 10.648821 12.031263 12.830884 12.334153 39 H 8.109435 8.183291 9.480753 10.594571 10.544444 40 H 5.853478 6.107358 7.455506 8.452960 8.277125 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158441 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896232 4.194360 5.172794 5.233393 4.260441 45 H 3.444035 4.433391 5.669202 6.124976 5.452126 46 H 3.360009 3.612958 4.718072 5.485966 5.324537 47 H 3.996497 4.612455 5.524015 5.913602 5.448415 48 H 2.664220 3.039710 3.796376 4.215553 3.950415 31 32 33 34 35 31 C 0.000000 32 H 5.733478 0.000000 33 H 2.923009 4.152120 0.000000 34 H 4.416675 5.373893 5.236186 0.000000 35 H 2.802292 7.008357 4.401447 3.493624 0.000000 36 H 7.761618 9.337848 8.024329 5.258278 5.199080 37 H 9.094234 9.389546 9.049037 5.699733 6.827031 38 H 10.982642 10.326519 10.833166 7.060527 8.936069 39 H 9.384678 8.349755 9.759254 4.970058 8.039368 40 H 7.073639 7.171999 7.730793 2.701282 5.585712 41 H 3.358152 5.069549 4.986176 3.153181 4.414160 42 H 3.376682 6.966384 5.203462 6.903964 5.945639 43 H 2.129216 6.955959 3.776904 6.532770 4.528223 44 H 2.969387 5.152375 2.546129 3.532451 2.452456 45 H 4.131317 4.677437 3.708979 2.391556 3.254603 46 H 4.352978 7.437640 6.384552 2.558640 3.053946 47 H 4.501067 8.581891 6.690655 3.844830 2.509810 48 H 3.199779 7.601567 5.768434 3.657279 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266514 0.000000 38 H 4.687859 2.450186 0.000000 39 H 6.302258 4.943057 4.290439 0.000000 40 H 4.766370 4.285161 4.942097 2.466785 0.000000 41 H 8.179009 8.846139 10.141851 7.359724 5.433538 42 H 10.992783 12.211321 13.901678 11.576857 9.474514 43 H 9.606753 11.093428 13.060305 11.493270 9.188503 44 H 5.523641 6.713933 8.682879 7.990089 5.784174 45 H 4.824670 5.494308 7.201920 6.325409 4.279475 46 H 5.801829 6.805612 8.361162 6.284861 3.967129 47 H 5.430332 6.940121 8.820130 7.494016 5.126180 48 H 6.718586 8.074014 9.858516 7.989515 5.623270 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653854 6.242865 4.712688 0.000000 45 H 4.477377 7.181868 6.118684 1.767529 0.000000 46 H 3.373997 6.437840 6.188013 4.650857 4.329036 47 H 4.722762 6.817273 6.074883 4.768515 4.904861 48 H 3.317561 5.104886 4.705943 4.427621 4.775497 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390046 0.0703932 0.0657193 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4048037047 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3649585495 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000039 0.000018 -0.000025 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1809. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1377 195. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2536. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3010 1522. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000112 0.000004415 0.000001588 2 9 0.000002393 0.000003579 0.000001629 3 9 -0.000001765 -0.000001442 -0.000000815 4 8 -0.000000602 -0.000001043 -0.000000468 5 7 0.000003576 -0.000001205 0.000000525 6 7 0.000003375 -0.000002750 -0.000000288 7 7 0.000006063 -0.000002171 0.000000491 8 7 -0.000001353 0.000001080 -0.000000024 9 7 -0.000003348 -0.000006259 -0.000002793 10 6 0.000004824 -0.000003505 -0.000000643 11 6 0.000005125 -0.000001096 0.000000468 12 6 0.000002555 0.000000569 0.000000618 13 6 -0.000000063 0.000000806 0.000000335 14 6 -0.000000634 0.000002657 0.000000662 15 6 -0.000003081 0.000002836 0.000000424 16 6 -0.000000400 0.000002136 0.000000968 17 6 -0.000000516 0.000002875 0.000000961 18 6 -0.000000945 0.000001241 -0.000000001 19 6 -0.000002873 -0.000005005 -0.000002310 20 6 -0.000001481 -0.000000478 -0.000000448 21 6 -0.000000938 -0.000000469 -0.000000121 22 6 -0.000001410 -0.000001944 -0.000001001 23 6 -0.000002345 -0.000003523 -0.000001573 24 6 -0.000002974 -0.000003492 -0.000001618 25 6 -0.000002305 -0.000002101 -0.000001174 26 6 0.000000375 0.000000792 0.000000438 27 6 -0.000000678 -0.000000486 -0.000000202 28 6 -0.000000845 -0.000000076 -0.000000310 29 6 0.000000410 0.000001180 0.000000462 30 6 0.000001343 0.000002499 0.000001162 31 6 0.000001211 0.000002383 0.000000865 32 1 0.000005153 -0.000005163 -0.000000842 33 1 0.000005368 0.000000970 0.000001253 34 1 -0.000001078 -0.000000925 -0.000000529 35 1 -0.000000039 0.000003790 0.000001281 36 1 -0.000000161 0.000003478 0.000001192 37 1 -0.000000206 0.000000744 0.000000256 38 1 -0.000001045 -0.000001875 -0.000000820 39 1 -0.000003650 -0.000004748 -0.000002296 40 1 -0.000002823 -0.000002058 -0.000001213 41 1 -0.000001592 -0.000001496 -0.000000775 42 1 0.000000272 0.000001325 0.000000521 43 1 0.000002185 0.000003632 0.000001640 44 1 0.000003200 0.000001869 0.000001210 45 1 0.000002417 -0.000000049 0.000000364 46 1 -0.000003768 0.000001513 -0.000000152 47 1 -0.000003741 0.000004073 0.000000719 48 1 -0.000003076 0.000002918 0.000000384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006259 RMS 0.000002237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000341 RMS 0.000000088 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 118 DE= -1.09D-11 DEPred=-5.43D-11 R= 2.01D-01 Trust test= 2.01D-01 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-1.49942080D-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: 0.48615 0.51385 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002712 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 -0.00000 -0.00000 0.00000 -0.00000 3.23561 R3 2.56298 0.00000 -0.00000 0.00000 -0.00000 2.56298 R4 2.53867 0.00000 -0.00000 0.00000 0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65388 R6 1.83695 -0.00000 -0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 -0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 0.00000 -0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 -0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 -0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 -0.00000 0.00000 2.49072 R13 2.45905 -0.00000 -0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 -0.00000 0.00000 -0.00000 0.00000 2.60084 R15 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 0.00000 -0.00000 0.00000 0.00000 2.03591 R17 2.03574 0.00000 0.00000 -0.00000 0.00000 2.03574 R18 2.92489 -0.00000 -0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 -0.00000 -0.00000 0.00000 -0.00000 2.05307 R20 2.05490 -0.00000 -0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 -0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 -0.00000 0.00000 -0.00000 0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 -0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 0.00000 -0.00000 0.00000 -0.00000 2.03352 R31 2.77055 0.00000 0.00000 -0.00000 0.00000 2.77055 R32 2.69709 -0.00000 -0.00000 0.00000 -0.00000 2.69709 R33 2.64321 0.00000 0.00000 -0.00000 0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 -0.00000 -0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 0.00000 -0.00000 0.00000 -0.00000 2.04219 R37 2.64295 -0.00000 -0.00000 0.00000 -0.00000 2.64295 R38 2.04123 0.00000 -0.00000 0.00000 0.00000 2.04123 R39 2.64060 -0.00000 -0.00000 0.00000 -0.00000 2.64060 R40 2.61231 -0.00000 -0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 0.00000 -0.00000 0.00000 0.00000 2.04143 R42 2.04029 0.00000 -0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 0.00000 -0.00000 0.00000 0.00000 2.62865 R44 2.62655 0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 -0.00000 -0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 -0.00000 -0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 -0.00000 -0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 -0.00000 -0.00000 0.00000 0.00000 2.04062 A1 1.56190 -0.00000 -0.00000 -0.00000 -0.00000 1.56190 A2 1.85596 -0.00000 -0.00000 0.00000 -0.00000 1.85596 A3 1.91577 -0.00000 -0.00000 -0.00000 -0.00000 1.91577 A4 2.12652 0.00000 -0.00000 -0.00000 -0.00000 2.12652 A5 2.23828 0.00000 0.00000 0.00000 0.00000 2.23828 A6 1.78433 0.00000 0.00000 -0.00000 0.00000 1.78433 A7 1.78512 -0.00000 -0.00000 0.00000 -0.00000 1.78512 A8 1.95843 0.00000 0.00000 0.00000 0.00000 1.95843 A9 2.01205 0.00000 -0.00000 0.00000 0.00000 2.01205 A10 2.12104 -0.00000 -0.00000 -0.00000 -0.00000 2.12104 A11 2.15007 -0.00000 0.00000 0.00000 0.00000 2.15007 A12 1.92748 0.00000 0.00000 0.00000 0.00000 1.92748 A13 2.13865 0.00000 0.00000 0.00000 0.00000 2.13866 A14 2.21698 -0.00000 -0.00000 -0.00000 -0.00000 2.21698 A15 1.97194 -0.00000 -0.00000 -0.00000 -0.00000 1.97194 A16 1.87898 0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.88470 0.00000 -0.00000 -0.00000 -0.00000 1.88470 A18 1.93174 0.00000 0.00000 0.00000 0.00000 1.93174 A19 1.89592 0.00000 -0.00000 -0.00000 -0.00000 1.89592 A20 1.89888 -0.00000 0.00000 0.00000 0.00000 1.89888 A21 1.91452 -0.00000 -0.00000 -0.00000 -0.00000 1.91452 A22 1.92787 -0.00000 -0.00000 -0.00000 -0.00000 1.92787 A23 1.86674 -0.00000 -0.00000 -0.00000 -0.00000 1.86674 A24 1.90099 0.00000 0.00000 -0.00000 0.00000 1.90099 A25 1.93940 -0.00000 0.00000 0.00000 0.00000 1.93940 A26 1.91438 -0.00000 -0.00000 0.00000 -0.00000 1.91438 A27 1.94144 -0.00000 -0.00000 -0.00000 -0.00000 1.94144 A28 1.91691 0.00000 0.00000 -0.00000 0.00000 1.91691 A29 1.87947 0.00000 0.00000 0.00000 0.00000 1.87947 A30 1.91619 -0.00000 -0.00000 -0.00000 -0.00000 1.91619 A31 1.91199 0.00000 -0.00000 0.00000 -0.00000 1.91199 A32 1.89700 -0.00000 -0.00000 0.00000 -0.00000 1.89700 A33 1.91786 -0.00000 -0.00000 -0.00000 -0.00000 1.91786 A34 1.92685 -0.00000 0.00000 -0.00000 0.00000 1.92685 A35 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A36 1.89886 0.00000 0.00000 -0.00000 0.00000 1.89886 A37 1.89673 -0.00000 -0.00000 -0.00000 -0.00000 1.89673 A38 1.89439 -0.00000 -0.00000 0.00000 0.00000 1.89439 A39 1.98566 0.00000 -0.00000 0.00000 -0.00000 1.98566 A40 2.14989 0.00000 -0.00000 0.00000 -0.00000 2.14989 A41 2.14761 -0.00000 0.00000 -0.00000 0.00000 2.14761 A42 1.92937 -0.00000 0.00000 -0.00000 0.00000 1.92937 A43 2.10589 0.00000 -0.00000 0.00000 -0.00000 2.10589 A44 2.24779 0.00000 0.00000 -0.00000 0.00000 2.24779 A45 1.98937 0.00000 -0.00000 0.00000 -0.00000 1.98937 A46 2.08545 -0.00000 0.00000 -0.00000 -0.00000 2.08545 A47 2.20833 0.00000 0.00000 0.00000 0.00000 2.20833 A48 2.11579 0.00000 0.00000 0.00000 0.00000 2.11579 A49 2.09186 -0.00000 0.00000 -0.00000 0.00000 2.09186 A50 2.07553 -0.00000 -0.00000 0.00000 -0.00000 2.07553 A51 2.10838 -0.00000 0.00000 -0.00000 0.00000 2.10838 A52 2.09832 0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07639 -0.00000 -0.00000 -0.00000 -0.00000 2.07639 A54 2.09019 0.00000 0.00000 -0.00000 0.00000 2.09019 A55 2.10031 -0.00000 -0.00000 0.00000 -0.00000 2.10031 A56 2.09266 0.00000 0.00000 -0.00000 0.00000 2.09266 A57 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09549 -0.00000 0.00000 -0.00000 0.00000 2.09549 A59 2.09396 0.00000 -0.00000 -0.00000 -0.00000 2.09396 A60 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A61 2.09272 0.00000 0.00000 -0.00000 0.00000 2.09272 A62 2.10026 -0.00000 -0.00000 0.00000 -0.00000 2.10026 A63 2.10810 -0.00000 0.00000 -0.00000 0.00000 2.10810 A64 2.08179 0.00000 0.00000 0.00000 0.00000 2.08179 A65 2.09327 0.00000 -0.00000 -0.00000 -0.00000 2.09327 A66 2.10319 -0.00000 -0.00000 -0.00000 -0.00000 2.10319 A67 2.13501 0.00000 0.00000 0.00000 0.00000 2.13501 A68 2.04497 -0.00000 0.00000 -0.00000 -0.00000 2.04497 A69 2.08945 -0.00000 -0.00000 -0.00000 -0.00000 2.08945 A70 2.09013 -0.00000 -0.00000 -0.00000 -0.00000 2.09013 A71 2.10361 0.00000 0.00000 0.00000 0.00000 2.10361 A72 2.06888 -0.00000 -0.00000 -0.00000 -0.00000 2.06888 A73 2.07449 -0.00000 0.00000 -0.00000 -0.00000 2.07449 A74 2.13982 0.00000 0.00000 0.00000 0.00000 2.13982 A75 2.06295 0.00000 0.00000 -0.00000 -0.00000 2.06295 A76 2.09924 -0.00000 -0.00000 -0.00000 -0.00000 2.09924 A77 2.12099 0.00000 -0.00000 0.00000 0.00000 2.12099 A78 2.07770 0.00000 -0.00000 0.00000 0.00000 2.07770 A79 2.12204 -0.00000 0.00000 0.00000 0.00000 2.12204 A80 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A81 2.07417 0.00000 -0.00000 -0.00000 -0.00000 2.07417 A82 2.05734 -0.00000 0.00000 -0.00000 0.00000 2.05734 A83 2.15148 -0.00000 0.00000 0.00000 0.00000 2.15148 A84 3.14103 -0.00000 -0.00000 -0.00000 -0.00000 3.14103 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00037 -0.00000 -0.00000 -0.00000 -0.00000 0.00037 D2 3.13330 -0.00000 -0.00001 0.00000 -0.00001 3.13329 D3 0.00539 0.00000 0.00000 0.00000 0.00000 0.00539 D4 -3.11980 0.00000 -0.00000 0.00000 -0.00000 -3.11981 D5 1.23306 0.00000 -0.00000 0.00000 0.00000 1.23306 D6 -0.86259 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.092594D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901832 8.101490 6.704208 2 9 0 -1.704632 11.027355 3.033235 3 9 0 2.317934 9.179445 -0.077764 4 8 0 1.178729 8.316916 4.486456 5 7 0 1.080387 11.284866 4.982751 6 7 0 2.362973 11.070297 5.339881 7 7 0 2.165365 13.019815 4.214705 8 7 0 -0.479053 7.325823 6.511560 9 7 0 3.573585 4.012746 12.031485 10 6 0 2.969489 12.137823 4.858373 11 6 0 0.983821 12.443674 4.310753 12 6 0 0.046615 10.313053 5.239230 13 6 0 0.063798 9.133625 4.237089 14 6 0 -1.256563 8.316970 4.394168 15 6 0 -1.258378 7.086938 3.485871 16 6 0 -1.425891 7.893481 5.822667 17 6 0 -2.170075 7.374674 8.070934 18 6 0 -0.876429 7.028217 7.795201 19 6 0 2.818874 4.523968 11.315281 20 6 0 0.069651 6.386335 8.713029 21 6 0 -0.205981 6.278600 10.080090 22 6 0 0.689050 5.667153 10.935961 23 6 0 1.889059 5.153203 10.434080 24 6 0 2.177848 5.258749 9.070983 25 6 0 1.273019 5.869917 8.223211 26 6 0 0.190198 9.631058 2.809689 27 6 0 1.219920 9.176785 1.992227 28 6 0 1.314266 9.633880 0.690924 29 6 0 0.417208 10.536730 0.151822 30 6 0 -0.612059 11.000277 0.959343 31 6 0 -0.703515 10.541394 2.257946 32 1 0 4.029038 12.287962 4.982897 33 1 0 0.047250 12.817215 3.931541 34 1 0 1.001546 7.861366 5.326696 35 1 0 -2.084780 8.971387 4.123432 36 1 0 -2.727144 7.231314 8.980381 37 1 0 -1.121311 6.686808 10.484321 38 1 0 0.469772 5.590346 11.990850 39 1 0 3.104853 4.860915 8.684471 40 1 0 1.490001 5.946565 7.168344 41 1 0 1.939330 8.473087 2.379003 42 1 0 0.526713 10.868995 -0.869545 43 1 0 -1.338843 11.711810 0.596608 44 1 0 -0.907945 10.830797 5.206117 45 1 0 0.197109 9.919355 6.241629 46 1 0 -0.405998 6.452279 3.720482 47 1 0 -2.172314 6.512826 3.626476 48 1 0 -1.194015 7.384730 2.440864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844587 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649282 4.215698 4.782661 0.000000 5 N 5.381019 3.409289 5.618998 3.010766 0.000000 6 N 6.196239 4.676309 5.738313 3.116388 1.348558 7 N 7.487592 4.510282 5.761685 4.812958 2.185662 8 N 2.551202 5.225144 7.394474 2.798491 4.521408 9 N 9.328919 12.571110 13.225179 9.010476 10.429977 10 C 7.360129 5.139229 5.791544 4.236092 2.076466 11 C 6.299325 3.296330 5.629755 4.135093 1.343035 12 C 3.966171 2.905772 5.891891 2.415143 1.441834 13 C 3.993362 2.857066 4.868387 1.404375 2.493453 14 C 2.844227 3.065794 5.789566 2.437040 3.823110 15 C 3.753392 3.991355 5.465171 2.907491 5.033197 16 C 1.731700 4.204736 7.105282 2.957838 4.299812 17 C 1.712212 6.239963 9.476324 4.995077 5.949116 18 C 2.538591 6.273384 8.764435 4.102708 5.464253 19 C 8.172339 11.460734 12.317706 7.981815 9.425127 20 C 3.975781 7.546337 9.493907 4.777145 6.239564 21 C 4.689043 8.628719 10.861263 6.112356 7.259497 22 C 6.060377 9.844520 11.674400 6.989789 8.194666 23 C 6.749591 10.109045 11.264699 6.774060 8.244285 24 C 6.283785 9.208956 9.954450 5.600760 7.364248 25 C 4.971587 7.899457 8.997278 4.467665 6.313427 26 C 5.202644 2.364317 3.615052 2.348555 2.872232 27 C 6.351997 3.614043 2.343183 2.638607 3.661517 28 C 7.502219 4.067178 1.343407 4.019805 4.604372 29 C 7.738229 3.611850 2.346847 4.929152 4.933294 30 C 6.830044 2.344242 3.602206 4.779945 4.374149 31 C 5.527655 1.356269 4.054578 3.668434 3.340602 32 H 8.278069 6.185894 6.180700 4.913239 3.114602 33 H 6.214727 2.660760 5.870597 4.673422 2.126148 34 H 4.146271 4.754667 5.716503 0.972072 3.441637 35 H 2.843361 2.357975 6.089107 3.348225 4.013589 36 H 2.443089 7.129096 10.549788 6.052251 6.849060 37 H 4.411444 8.642876 11.384169 6.627355 7.500459 38 H 6.754417 10.701774 12.725910 8.015780 9.050627 39 H 7.106549 9.648451 9.800291 5.768641 7.685593 40 H 4.913993 7.288295 7.977661 3.592768 5.782911 41 H 6.502487 4.497863 2.584180 2.245943 3.927263 42 H 8.762177 4.498407 2.586498 5.968666 5.893121 43 H 7.264993 2.557231 4.498852 5.744075 5.027246 44 H 3.697158 2.322663 6.407235 3.345404 2.051715 45 H 3.622437 3.890769 6.706721 2.571386 2.056593 46 H 4.225127 4.805214 5.411462 2.564166 5.211196 47 H 3.539560 4.577296 6.402701 3.901769 5.932277 48 H 4.648278 3.725634 4.679559 3.268536 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844691 6.685061 0.000000 9 N 9.800620 12.008848 7.607228 0.000000 10 C 1.318834 1.356036 6.146610 10.855199 0.000000 11 C 2.201665 1.318032 5.759857 11.721652 2.082381 12 C 2.439070 3.586825 3.289178 9.913027 3.466703 13 C 3.202039 4.418095 2.955681 9.964668 4.225428 14 C 4.645021 5.818810 2.463786 10.009259 5.716110 15 C 5.693741 6.888559 3.133561 10.287178 6.728303 16 C 4.967971 6.462350 1.301272 8.865905 6.185763 17 C 6.454828 8.095317 2.300780 7.744556 7.708648 18 C 5.732428 7.613915 1.376304 6.844106 7.037337 19 C 8.875115 11.091648 6.465481 1.159261 9.984244 20 C 6.211034 8.284322 2.455642 5.378069 7.506466 21 C 7.213144 9.244998 3.729028 4.819456 8.466429 22 C 7.956889 10.070572 4.867338 3.501111 9.165536 23 C 7.822241 10.031977 5.070937 2.586498 9.002264 24 C 6.908653 9.155203 4.228778 3.502167 8.105211 25 C 6.045290 8.245328 2.849415 4.821269 7.313466 26 C 3.632387 4.166417 4.412012 11.316106 4.266783 27 C 4.012324 4.538959 5.170777 11.532291 4.476999 28 C 4.977538 4.960439 6.513288 12.857294 5.135867 29 C 5.566566 5.072355 7.180492 13.915871 5.588314 30 C 5.295737 4.731807 6.659310 13.745455 5.415157 31 C 4.379659 4.266375 5.336995 12.507553 4.775119 32 H 2.094259 2.144530 6.876228 10.879762 1.077355 33 H 3.224549 2.146541 6.090064 12.472482 3.140075 34 H 3.485813 5.403757 1.970503 8.147481 4.730772 35 H 5.066327 5.870420 3.315025 10.915242 6.009333 36 H 7.341684 8.952935 3.340348 7.705038 8.574171 37 H 7.603977 9.498279 4.074760 5.620175 8.837392 38 H 8.823234 10.887629 5.825356 3.481972 9.999513 39 H 7.091762 9.350353 4.862273 3.484480 8.222575 40 H 5.509808 7.694867 2.492166 5.633038 6.771745 41 H 3.961285 4.908527 4.923700 10.758059 4.542994 42 H 6.478375 5.758542 8.249021 14.924080 6.355008 43 H 6.050919 5.203939 7.413688 14.634341 6.075019 44 H 3.282401 3.901273 3.764701 10.637461 4.106548 45 H 2.613194 4.194676 2.693783 8.933702 3.810654 46 H 5.622788 7.070269 2.925496 9.532112 6.709256 47 H 6.653956 7.842345 3.442645 10.483794 7.719864 48 H 5.885564 6.796037 4.133425 11.228548 6.765427 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436320 1.547783 0.000000 14 C 4.696378 2.529180 1.560433 0.000000 15 C 5.865365 3.896805 2.549785 1.529047 0.000000 16 C 5.366270 2.891886 2.504234 1.499542 2.477738 17 C 7.055550 4.643957 4.773098 3.903977 4.683672 18 C 6.702916 4.263232 4.239920 3.656831 4.326622 19 C 10.730917 8.838400 8.884828 8.882446 9.191977 20 C 7.543679 5.242797 5.251825 4.913120 5.438536 21 C 8.526958 6.306705 6.508809 6.130936 6.726415 22 C 9.481641 7.379014 7.568504 7.321338 7.830204 23 C 9.563763 7.550173 7.588019 7.508988 7.869136 24 C 8.701071 6.691074 6.546022 6.559001 6.807599 25 C 7.655406 5.490871 5.291802 5.200810 5.507404 26 C 3.285398 2.527529 1.516868 2.516052 3.004687 27 C 4.012962 3.634663 2.525448 3.555498 3.569369 28 C 4.594268 4.770252 3.793312 4.696534 4.573527 29 C 4.610227 5.105790 4.333937 5.072114 5.081785 30 C 3.982735 4.384468 3.832074 4.406080 4.702690 31 C 3.267995 3.082676 2.547075 3.133268 3.707956 32 H 3.122398 4.452602 5.121445 6.637240 7.566274 33 H 1.077265 2.825045 3.696278 4.708095 5.894011 34 H 4.693613 2.632548 1.919702 2.485204 3.015897 35 H 4.637691 2.754617 2.157690 1.089726 2.154199 36 H 7.921199 5.584538 5.822968 4.937065 5.689267 37 H 8.699772 6.482645 6.813171 6.306004 7.011219 38 H 10.306126 8.250296 8.534661 8.253743 8.806869 39 H 9.007021 7.137809 6.876283 7.026589 7.142716 40 H 7.115791 4.987090 4.558910 4.567109 4.734410 41 H 4.517767 3.892139 2.721474 3.781401 3.656761 42 H 5.433604 6.152780 5.413272 6.115520 6.038225 43 H 4.441314 5.042812 4.676275 5.094425 5.453784 44 H 2.642315 1.086435 2.182589 2.664606 4.135037 45 H 3.274047 1.087406 2.157157 2.844981 4.211322 46 H 6.178741 4.173372 2.770777 2.157402 1.088295 47 H 6.753102 4.686827 3.498804 2.163998 1.088418 48 H 5.816560 4.236165 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598630 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713986 3.015916 2.496426 3.708662 1.398727 22 C 5.964502 4.393018 3.763986 2.446815 2.417086 23 C 6.305802 5.195764 4.257615 1.427237 2.791573 24 C 5.520897 4.937780 3.753298 2.446975 2.417452 25 C 4.140234 3.760636 2.478906 3.709736 1.398107 26 C 3.835226 6.192161 5.724317 10.263401 6.737372 27 C 4.829023 7.189600 6.533416 10.541569 7.367421 28 C 6.072252 8.468129 7.877778 11.884949 8.743557 29 C 6.522444 8.910947 8.509078 12.905197 9.520548 30 C 5.828073 8.133089 7.910506 12.686974 9.048360 31 C 4.498946 6.780099 6.559993 11.430308 7.715594 32 H 7.054993 8.491488 7.722536 10.091738 8.026196 33 H 5.476282 7.188349 7.020936 11.444625 8.013697 34 H 2.477795 4.222190 3.211610 7.092534 3.809382 35 H 2.117408 4.259054 4.326420 9.774868 5.691086 36 H 3.478919 1.076091 2.207045 6.598469 2.933860 37 H 4.824919 2.719835 2.721745 4.570933 2.155494 38 H 6.851601 5.051570 4.634997 2.666802 3.396735 39 H 6.157436 5.875396 4.619372 2.667673 3.397083 40 H 3.755496 4.031168 2.676361 4.581132 2.144024 41 H 4.849689 7.105759 6.273065 9.809495 6.926046 42 H 7.579714 9.970713 9.581138 13.927790 10.589092 43 H 6.472937 8.681431 8.600558 13.558821 9.809221 44 H 3.045691 4.663147 4.600431 9.538719 5.745204 45 H 2.629415 3.927508 3.453223 7.856576 4.313501 46 H 2.745255 4.784267 4.142021 8.473437 5.015586 47 H 2.699372 4.527250 4.395818 9.380044 5.560164 48 H 3.427709 5.714061 5.375583 10.150986 6.475623 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404398 1.382375 0.000000 26 C 8.015900 9.055258 9.003814 7.891239 6.680187 27 C 8.708972 9.622355 9.375598 8.147234 7.054314 28 C 10.085906 11.003936 10.739458 9.492784 8.420479 29 C 10.820838 11.835723 11.699297 10.512296 9.362632 30 C 10.278480 11.387186 11.411157 10.322182 9.090538 31 C 8.922157 10.050145 10.129325 9.089888 7.830311 32 H 8.945903 9.509448 9.230368 8.339615 7.699777 33 H 8.978990 10.029815 10.218237 9.385293 8.257475 34 H 5.153447 6.031258 5.848692 4.709245 3.525530 35 H 6.801673 8.063662 8.378198 7.512120 6.140205 36 H 2.910891 4.235715 5.266984 5.287549 4.292787 37 H 1.080678 2.126283 3.378875 3.862813 3.393044 38 H 2.140407 1.080172 2.151511 3.398985 3.862443 39 H 3.862539 3.399314 2.150517 1.080279 2.141602 40 H 3.385980 3.861934 3.384332 2.136881 1.079676 41 H 8.290046 9.091645 8.712544 7.427750 6.432358 42 H 11.895506 12.901763 12.739632 11.533222 10.403171 43 H 10.988156 12.147117 12.256041 11.217136 9.955632 44 H 6.706031 7.876848 8.209136 7.450304 6.202402 45 H 5.305785 6.352950 6.569288 5.800846 4.634888 46 H 6.365122 7.340210 7.212994 6.060415 4.840745 47 H 6.750589 7.895007 8.042811 7.080910 5.780452 48 H 7.781871 8.869199 8.853054 7.736132 6.466565 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385750 1.380328 32 H 5.149628 5.149240 5.730198 6.281036 6.275899 33 H 3.380915 4.288219 4.715989 4.429871 3.545407 34 H 3.182047 3.591197 4.972926 5.854771 5.615181 35 H 2.708617 3.937672 4.875912 4.948124 4.036924 36 H 7.235129 8.258236 9.529975 9.937614 9.111296 37 H 8.323980 9.154071 10.513226 11.133260 10.468551 38 H 10.034901 10.648836 12.031279 12.830902 12.334174 39 H 8.109411 8.183265 9.480728 10.594546 10.544420 40 H 5.853448 6.107328 7.455478 8.452933 8.277098 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371301 2.159251 1.079847 44 H 2.896232 4.194360 5.172795 5.233393 4.260441 45 H 3.444035 4.433392 5.669204 6.124978 5.452127 46 H 3.360005 3.612951 4.718064 5.485959 5.324532 47 H 3.996495 4.612451 5.524010 5.913599 5.448414 48 H 2.664219 3.039707 3.796372 4.215549 3.950412 31 32 33 34 35 31 C 0.000000 32 H 5.733491 0.000000 33 H 2.923001 4.152120 0.000000 34 H 4.416674 5.373886 5.236180 0.000000 35 H 2.802294 7.008360 4.401450 3.493623 0.000000 36 H 7.761626 9.337856 8.024359 5.258280 5.199081 37 H 9.094264 9.389605 9.049108 5.699755 6.827041 38 H 10.982663 10.326559 10.833218 7.060542 8.936075 39 H 9.384654 8.349658 9.759200 4.970036 8.039362 40 H 7.073611 7.171904 7.730735 2.701244 5.585705 41 H 3.358152 5.069558 4.986161 3.153179 4.414159 42 H 3.376682 6.966407 5.203448 6.903963 5.945640 43 H 2.129215 6.955978 3.776897 6.532769 4.528225 44 H 2.969387 5.152374 2.546134 3.532452 2.452458 45 H 4.131318 4.677433 3.708984 2.391556 3.254600 46 H 4.352975 7.437636 6.384543 2.558639 3.053945 47 H 4.501067 8.581890 6.690654 3.844828 2.509811 48 H 3.199777 7.601572 5.768427 3.657280 2.478302 36 37 38 39 40 36 H 0.000000 37 H 2.266501 0.000000 38 H 4.687854 2.450184 0.000000 39 H 6.302265 4.943057 4.290439 0.000000 40 H 4.766379 4.285162 4.942097 2.466784 0.000000 41 H 8.179008 8.846158 10.141864 7.359698 5.433507 42 H 10.992786 12.211345 13.901695 11.576833 9.474487 43 H 9.606761 11.093459 13.060327 11.493247 9.188478 44 H 5.523661 6.713986 8.682916 7.990056 5.784134 45 H 4.824685 5.494363 7.201958 6.325367 4.279419 46 H 5.801823 6.805600 8.361153 6.284878 3.967154 47 H 5.430318 6.940095 8.820110 7.494039 5.126210 48 H 6.718579 8.074007 9.858511 7.989527 5.623285 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653853 6.242866 4.712688 0.000000 45 H 4.477378 7.181870 6.118685 1.767529 0.000000 46 H 3.373989 6.437833 6.188009 4.650858 4.329034 47 H 4.722757 6.817270 6.074883 4.768519 4.904858 48 H 3.317559 5.104881 4.705940 4.427622 4.775497 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390044 0.0703933 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4045780558 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3647329044 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000029 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1004. Iteration 1 A*A^-1 deviation from orthogonality is 4.38D-15 for 3556 3308. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3286. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 3328 2861. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000010 0.000004317 0.000001428 2 9 0.000002406 0.000003538 0.000001631 3 9 -0.000001753 -0.000001432 -0.000000810 4 8 -0.000000774 -0.000000961 -0.000000470 5 7 0.000003715 -0.000000814 0.000000262 6 7 0.000003687 -0.000002913 -0.000000320 7 7 0.000005665 -0.000002291 0.000000221 8 7 -0.000001212 0.000000870 0.000000171 9 7 -0.000003203 -0.000006344 -0.000002684 10 6 0.000004910 -0.000003710 -0.000000302 11 6 0.000005041 -0.000000585 0.000000669 12 6 0.000002395 0.000000424 0.000000600 13 6 0.000000308 0.000000706 0.000000270 14 6 -0.000000825 0.000002537 0.000000737 15 6 -0.000003010 0.000002773 0.000000399 16 6 -0.000000786 0.000002479 0.000000640 17 6 -0.000000269 0.000002893 0.000000917 18 6 -0.000000988 0.000001103 0.000000298 19 6 -0.000002948 -0.000004994 -0.000002301 20 6 -0.000001501 -0.000000425 -0.000000448 21 6 -0.000000922 -0.000000403 -0.000000366 22 6 -0.000001407 -0.000001898 -0.000000894 23 6 -0.000002399 -0.000003487 -0.000001626 24 6 -0.000002914 -0.000003566 -0.000001729 25 6 -0.000002489 -0.000002049 -0.000001073 26 6 0.000000301 0.000000893 0.000000318 27 6 -0.000000778 -0.000000371 -0.000000252 28 6 -0.000000744 -0.000000198 -0.000000158 29 6 0.000000297 0.000001235 0.000000461 30 6 0.000001343 0.000002504 0.000001101 31 6 0.000001340 0.000002276 0.000001046 32 1 0.000005173 -0.000005159 -0.000000845 33 1 0.000005457 0.000000772 0.000001262 34 1 -0.000001009 -0.000000918 -0.000000492 35 1 -0.000000012 0.000003805 0.000001297 36 1 -0.000000140 0.000003489 0.000001165 37 1 -0.000000180 0.000000808 0.000000251 38 1 -0.000001006 -0.000001852 -0.000000824 39 1 -0.000003682 -0.000004787 -0.000002278 40 1 -0.000002848 -0.000002096 -0.000001228 41 1 -0.000001581 -0.000001506 -0.000000803 42 1 0.000000269 0.000001340 0.000000499 43 1 0.000002189 0.000003637 0.000001625 44 1 0.000003187 0.000001841 0.000001192 45 1 0.000002384 -0.000000001 0.000000432 46 1 -0.000003817 0.000001507 -0.000000167 47 1 -0.000003774 0.000004055 0.000000713 48 1 -0.000003105 0.000002959 0.000000465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006344 RMS 0.000002236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000022 Search for a local minimum. Step number 119 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 119 DE= -1.05D-11 DEPred=-4.09D-11 R= 2.56D-01 Trust test= 2.56D-01 RLast= 8.08D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-5.05970452D-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= 2.11052728D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000892 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 -0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 -0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 -0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 -0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 -0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 -0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05307 -0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 -0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 -0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 -0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 -0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 -0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 -0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 -0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85596 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.627528D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901831 8.101489 6.704206 2 9 0 -1.704630 11.027354 3.033237 3 9 0 2.317937 9.179450 -0.077764 4 8 0 1.178731 8.316913 4.486454 5 7 0 1.080385 11.284866 4.982751 6 7 0 2.362973 11.070297 5.339872 7 7 0 2.165354 13.019822 4.214709 8 7 0 -0.479052 7.325819 6.511558 9 7 0 3.573581 4.012745 12.031487 10 6 0 2.969484 12.137828 4.858366 11 6 0 0.983812 12.443678 4.310760 12 6 0 0.046617 10.313049 5.239231 13 6 0 0.063800 9.133622 4.237089 14 6 0 -1.256561 8.316967 4.394166 15 6 0 -1.258375 7.086935 3.485869 16 6 0 -1.425890 7.893478 5.822666 17 6 0 -2.170074 7.374675 8.070933 18 6 0 -0.876428 7.028216 7.795200 19 6 0 2.818871 4.523967 11.315282 20 6 0 0.069651 6.386335 8.713028 21 6 0 -0.205975 6.278614 10.080092 22 6 0 0.689055 5.667167 10.935964 23 6 0 1.889057 5.153202 10.434082 24 6 0 2.177840 5.258734 9.070982 25 6 0 1.273013 5.869903 8.223209 26 6 0 0.190200 9.631058 2.809689 27 6 0 1.219923 9.176787 1.992227 28 6 0 1.314268 9.633884 0.690924 29 6 0 0.417211 10.536734 0.151824 30 6 0 -0.612058 11.000280 0.959346 31 6 0 -0.703513 10.541394 2.257948 32 1 0 4.029034 12.287968 4.982885 33 1 0 0.047238 12.817218 3.931556 34 1 0 1.001548 7.861363 5.326695 35 1 0 -2.084778 8.971384 4.123430 36 1 0 -2.727143 7.231316 8.980380 37 1 0 -1.121300 6.686834 10.484324 38 1 0 0.469782 5.590371 11.990854 39 1 0 3.104840 4.860889 8.684469 40 1 0 1.489989 5.946540 7.168340 41 1 0 1.939333 8.473088 2.379001 42 1 0 0.526715 10.869002 -0.869542 43 1 0 -1.338842 11.711813 0.596612 44 1 0 -0.907945 10.830791 5.206120 45 1 0 0.197114 9.919350 6.241630 46 1 0 -0.405996 6.452276 3.720481 47 1 0 -2.172312 6.512823 3.626473 48 1 0 -1.194011 7.384728 2.440862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844583 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649281 4.215697 4.782662 0.000000 5 N 5.381016 3.409285 5.618997 3.010769 0.000000 6 N 6.196240 4.676303 5.738302 3.116388 1.348558 7 N 7.487586 4.510275 5.761689 4.812964 2.185662 8 N 2.551202 5.225143 7.394476 2.798492 4.521410 9 N 9.328919 12.571108 13.225183 9.010477 10.429979 10 C 7.360128 5.139221 5.791537 4.236095 2.076466 11 C 6.299317 3.296325 5.629762 4.135100 1.343035 12 C 3.966168 2.905771 5.891891 2.415143 1.441834 13 C 3.993361 2.857066 4.868387 1.404375 2.493453 14 C 2.844227 3.065794 5.789566 2.437040 3.823110 15 C 3.753393 3.991356 5.465172 2.907491 5.033197 16 C 1.731700 4.204734 7.105282 2.957839 4.299812 17 C 1.712212 6.239958 9.476324 4.995077 5.949113 18 C 2.538590 6.273381 8.764436 4.102708 5.464252 19 C 8.172339 11.460732 12.317710 7.981816 9.425128 20 C 3.975781 7.546334 9.493910 4.777145 6.239564 21 C 4.689042 8.628711 10.861262 6.112352 7.259487 22 C 6.060377 9.844512 11.674400 6.989786 8.194658 23 C 6.749591 10.109042 11.264702 6.774061 8.244286 24 C 6.283785 9.208958 9.954457 5.600765 7.364259 25 C 4.971586 7.899460 8.997285 4.467671 6.313438 26 C 5.202643 2.364317 3.615052 2.348556 2.872231 27 C 6.351996 3.614043 2.343183 2.638607 3.661516 28 C 7.502219 4.067178 1.343407 4.019805 4.604370 29 C 7.738227 3.611850 2.346847 4.929152 4.933291 30 C 6.830041 2.344243 3.602206 4.779945 4.374144 31 C 5.527653 1.356269 4.054578 3.668433 3.340598 32 H 8.278069 6.185885 6.180688 4.913242 3.114602 33 H 6.214716 2.660758 5.870612 4.673429 2.126148 34 H 4.146272 4.754666 5.716504 0.972072 3.441640 35 H 2.843360 2.357975 6.089107 3.348225 4.013587 36 H 2.443090 7.129091 10.549789 6.052251 6.849056 37 H 4.411444 8.642863 11.384164 6.627348 7.500441 38 H 6.754416 10.701764 12.725908 8.015776 9.050615 39 H 7.106548 9.648456 9.800302 5.768650 7.685611 40 H 4.913992 7.288302 7.977672 3.592779 5.782932 41 H 6.502488 4.497863 2.584180 2.245944 3.927264 42 H 8.762175 4.498407 2.586498 5.968667 5.893117 43 H 7.264990 2.557231 4.498852 5.744075 5.027241 44 H 3.697151 2.322663 6.407237 3.345403 2.051715 45 H 3.622437 3.890769 6.706719 2.571385 2.056593 46 H 4.225129 4.805215 5.411465 2.564166 5.211198 47 H 3.539562 4.577296 6.402703 3.901768 5.932278 48 H 4.648279 3.725636 4.679560 3.268535 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844695 6.685063 0.000000 9 N 9.800629 12.008854 7.607228 0.000000 10 C 1.318834 1.356036 6.146614 10.855209 0.000000 11 C 2.201665 1.318032 5.759857 11.721653 2.082381 12 C 2.439070 3.586825 3.289177 9.913025 3.466703 13 C 3.202037 4.418097 2.955681 9.964667 4.225427 14 C 4.645021 5.818810 2.463786 10.009259 5.716110 15 C 5.693739 6.888561 3.133561 10.287178 6.728302 16 C 4.967973 6.462349 1.301272 8.865905 6.185765 17 C 6.454830 8.095312 2.300780 7.744555 7.708648 18 C 5.732432 7.613914 1.376303 6.844105 7.037340 19 C 8.875123 11.091653 6.465481 1.159261 9.984254 20 C 6.211040 8.284322 2.455642 5.378069 7.506472 21 C 7.213141 9.244988 3.729027 4.819456 8.466424 22 C 7.956888 10.070564 4.867337 3.501111 9.165533 23 C 7.822249 10.031981 5.070936 2.586498 9.002273 24 C 6.908670 9.155219 4.228779 3.502167 8.105230 25 C 6.045308 8.245343 2.849416 4.821269 7.313485 26 C 3.632380 4.166418 4.412013 11.316107 4.266778 27 C 4.012315 4.538962 5.170778 11.532293 4.476995 28 C 4.977527 4.960441 6.513290 12.857296 5.135859 29 C 5.566554 5.072352 7.180493 13.915873 5.588304 30 C 5.295727 4.731802 6.659310 13.745455 5.415147 31 C 4.379650 4.266370 5.336994 12.507553 4.775111 32 H 2.094259 2.144530 6.876234 10.879777 1.077355 33 H 3.224549 2.146541 6.090062 12.472479 3.140075 34 H 3.485816 5.403763 1.970504 8.147481 4.730777 35 H 5.066326 5.870417 3.315025 10.915242 6.009331 36 H 7.341687 8.952930 3.340348 7.705036 8.574171 37 H 7.603966 9.498258 4.074758 5.620175 8.837378 38 H 8.823227 10.887614 5.825354 3.481972 9.999504 39 H 7.091787 9.350378 4.862274 3.484480 8.222604 40 H 5.509836 7.694893 2.492168 5.633038 6.771775 41 H 3.961278 4.908533 4.923702 10.758063 4.542993 42 H 6.478363 5.758539 8.249021 14.924082 6.354996 43 H 6.050908 5.203931 7.413688 14.634340 6.075007 44 H 3.282402 3.901272 3.764697 10.637456 4.106548 45 H 2.613196 4.194675 2.693782 8.933699 3.810655 46 H 5.622787 7.070273 2.925496 9.532113 6.709258 47 H 6.653955 7.842346 3.442646 10.483795 7.719864 48 H 5.885560 6.796039 4.133425 11.228549 6.765424 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436323 1.547783 0.000000 14 C 4.696378 2.529180 1.560433 0.000000 15 C 5.865368 3.896805 2.549785 1.529047 0.000000 16 C 5.366269 2.891885 2.504234 1.499542 2.477739 17 C 7.055543 4.643953 4.773096 3.903977 4.683674 18 C 6.702912 4.263228 4.239919 3.656831 4.326622 19 C 10.730917 8.838397 8.884827 8.882446 9.191977 20 C 7.543677 5.242794 5.251824 4.913120 5.438537 21 C 8.526944 6.306695 6.508804 6.130935 6.726418 22 C 9.481630 7.379005 7.568499 7.321337 7.830207 23 C 9.563763 7.550171 7.588018 7.508987 7.869136 24 C 8.701082 6.691079 6.546025 6.559002 6.807597 25 C 7.655417 5.490876 5.291806 5.200811 5.507402 26 C 3.285402 2.527529 1.516868 2.516052 3.004687 27 C 4.012969 3.634663 2.525448 3.555499 3.569370 28 C 4.594274 4.770251 3.793312 4.696534 4.573528 29 C 4.610230 5.105789 4.333937 5.072115 5.081787 30 C 3.982735 4.384467 3.832074 4.406080 4.702692 31 C 3.267995 3.082675 2.547075 3.133268 3.707958 32 H 3.122399 4.452602 5.121444 6.637240 7.566273 33 H 1.077265 2.825045 3.696283 4.708096 5.894015 34 H 4.693618 2.632548 1.919702 2.485205 3.015896 35 H 4.637689 2.754618 2.157690 1.089726 2.154199 36 H 7.921190 5.584534 5.822967 4.937065 5.689268 37 H 8.699749 6.482628 6.813162 6.306001 7.011223 38 H 10.306109 8.250284 8.534655 8.253742 8.806872 39 H 9.007040 7.137818 6.876290 7.026591 7.142714 40 H 7.115812 4.987103 4.558919 4.567111 4.734406 41 H 4.517776 3.892139 2.721474 3.781402 3.656762 42 H 5.433606 6.152779 5.413272 6.115520 6.038227 43 H 4.441311 5.042811 4.676274 5.094425 5.453786 44 H 2.642313 1.086435 2.182589 2.664604 4.135036 45 H 3.274046 1.087406 2.157157 2.844982 4.211322 46 H 6.178745 4.173371 2.770778 2.157402 1.088295 47 H 6.753103 4.686827 3.498804 2.163998 1.088418 48 H 5.816563 4.236164 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598629 5.684846 0.000000 20 C 3.586408 2.530903 1.466113 4.218809 0.000000 21 C 4.713985 3.015916 2.496425 3.708662 1.398726 22 C 5.964501 4.393018 3.763986 2.446815 2.417086 23 C 6.305802 5.195763 4.257614 1.427237 2.791572 24 C 5.520897 4.937779 3.753297 2.446975 2.417452 25 C 4.140234 3.760634 2.478906 3.709736 1.398107 26 C 3.835226 6.192160 5.724316 10.263401 6.737371 27 C 4.829023 7.189600 6.533417 10.541571 7.367423 28 C 6.072253 8.468128 7.877778 11.884951 8.743558 29 C 6.522443 8.910945 8.509077 12.905198 9.520548 30 C 5.828072 8.133087 7.910505 12.686974 9.048359 31 C 4.498945 6.780096 6.559991 11.430308 7.715593 32 H 7.054996 8.491491 7.722542 10.091752 8.026204 33 H 5.476278 7.188337 7.020929 11.444622 8.013691 34 H 2.477796 4.222191 3.211611 7.092535 3.809382 35 H 2.117408 4.259054 4.326420 9.774867 5.691086 36 H 3.478919 1.076091 2.207045 6.598468 2.933859 37 H 4.824917 2.719836 2.721745 4.570933 2.155494 38 H 6.851600 5.051570 4.634997 2.666802 3.396735 39 H 6.157436 5.875395 4.619372 2.667673 3.397083 40 H 3.755497 4.031167 2.676361 4.581132 2.144024 41 H 4.849690 7.105760 6.273067 9.809499 6.926048 42 H 7.579714 9.970712 9.581138 13.927792 10.589092 43 H 6.472936 8.681428 8.600557 13.558820 9.809219 44 H 3.045686 4.663138 4.600424 9.538713 5.745197 45 H 2.629416 3.927506 3.453220 7.856572 4.313497 46 H 2.745255 4.784269 4.142022 8.473438 5.015587 47 H 2.699373 4.527253 4.395820 9.380045 5.560166 48 H 3.427709 5.714062 5.375583 10.150986 6.475624 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015896 9.055254 9.003814 7.891243 6.680192 27 C 8.708969 9.622353 9.375600 8.147240 7.054320 28 C 10.085903 11.003935 10.739460 9.492790 8.420485 29 C 10.820834 11.835720 11.699298 10.512302 9.362637 30 C 10.278474 11.387181 11.411157 10.322186 9.090543 31 C 8.922151 10.050139 10.129324 9.089892 7.830315 32 H 8.945901 9.509449 9.230381 8.339639 7.699799 33 H 8.978972 10.029800 10.218232 9.385300 8.257481 34 H 5.153444 6.031256 5.848692 4.709249 3.525535 35 H 6.801671 8.063661 8.378198 7.512121 6.140206 36 H 2.910893 4.235715 5.266983 5.287547 4.292785 37 H 1.080678 2.126284 3.378875 3.862813 3.393044 38 H 2.140407 1.080172 2.151511 3.398985 3.862443 39 H 3.862539 3.399314 2.150517 1.080279 2.141602 40 H 3.385980 3.861934 3.384332 2.136881 1.079676 41 H 8.290045 9.091644 8.712548 7.427756 6.432365 42 H 11.895502 12.901760 12.739633 11.533228 10.403176 43 H 10.988149 12.147111 12.256040 11.217140 9.955635 44 H 6.706017 7.876835 8.209130 7.450305 6.202404 45 H 5.305773 6.352940 6.569284 5.800850 4.634894 46 H 6.365125 7.340213 7.212995 6.060414 4.840743 47 H 6.750595 7.895012 8.042812 7.080907 5.780449 48 H 7.781872 8.869200 8.853055 7.736131 6.466563 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380329 32 H 5.149621 5.149232 5.730186 6.281022 6.275885 33 H 3.380923 4.288231 4.716002 4.429883 3.545415 34 H 3.182047 3.591198 4.972926 5.854772 5.615181 35 H 2.708617 3.937672 4.875912 4.948123 4.036923 36 H 7.235128 8.258236 9.529975 9.937613 9.111293 37 H 8.323972 9.154065 10.513219 11.133252 10.468541 38 H 10.034895 10.648833 12.031275 12.830897 12.334167 39 H 8.109419 8.183275 9.480737 10.594555 10.544428 40 H 5.853458 6.107338 7.455489 8.452943 8.277107 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896233 4.194361 5.172796 5.233395 4.260442 45 H 3.444035 4.433391 5.669202 6.124977 5.452127 46 H 3.360007 3.612953 4.718067 5.485962 5.324535 47 H 3.996496 4.612452 5.524012 5.913600 5.448415 48 H 2.664220 3.039707 3.796373 4.215551 3.950414 31 32 33 34 35 31 C 0.000000 32 H 5.733481 0.000000 33 H 2.923007 4.152120 0.000000 34 H 4.416674 5.373891 5.236184 0.000000 35 H 2.802293 7.008358 4.401448 3.493623 0.000000 36 H 7.761623 9.337860 8.024345 5.258281 5.199080 37 H 9.094254 9.389594 9.049081 5.699749 6.827037 38 H 10.982656 10.326554 10.833197 7.060538 8.936073 39 H 9.384661 8.349692 9.759215 4.970043 8.039364 40 H 7.073620 7.171937 7.730752 2.701255 5.585707 41 H 3.358152 5.069553 4.986173 3.153180 4.414158 42 H 3.376682 6.966391 5.203460 6.903964 5.945639 43 H 2.129215 6.955964 3.776902 6.532769 4.528224 44 H 2.969388 5.152375 2.546131 3.532451 2.452457 45 H 4.131318 4.677435 3.708981 2.391554 3.254603 46 H 4.352977 7.437638 6.384549 2.558638 3.053945 47 H 4.501068 8.581890 6.690656 3.844828 2.509811 48 H 3.199779 7.601568 5.768433 3.657280 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266505 0.000000 38 H 4.687855 2.450184 0.000000 39 H 6.302263 4.943057 4.290438 0.000000 40 H 4.766376 4.285162 4.942097 2.466784 0.000000 41 H 8.179010 8.846154 10.141862 7.359708 5.433519 42 H 10.992785 12.211338 13.901690 11.576842 9.474497 43 H 9.606758 11.093448 13.060319 11.493254 9.188486 44 H 5.523652 6.713966 8.682900 7.990061 5.784143 45 H 4.824682 5.494346 7.201944 6.325375 4.279433 46 H 5.801825 6.805604 8.361157 6.284875 3.967148 47 H 5.430322 6.940103 8.820117 7.494034 5.126203 48 H 6.718581 8.074010 9.858513 7.989525 5.623282 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653854 6.242867 4.712689 0.000000 45 H 4.477377 7.181869 6.118685 1.767529 0.000000 46 H 3.373991 6.437836 6.188012 4.650857 4.329034 47 H 4.722758 6.817271 6.074884 4.768517 4.904860 48 H 3.317558 5.104883 4.705942 4.427622 4.775497 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390045 0.0703933 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4046992135 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3648540597 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000010 0.000001 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1515. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2740 416. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2929. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 3328 2861. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000013 0.000004324 0.000001526 2 9 0.000002391 0.000003534 0.000001636 3 9 -0.000001767 -0.000001431 -0.000000795 4 8 -0.000000718 -0.000000987 -0.000000472 5 7 0.000003633 -0.000001074 0.000000417 6 7 0.000003509 -0.000002812 -0.000000335 7 7 0.000005969 -0.000002283 0.000000293 8 7 -0.000001206 0.000000959 -0.000000028 9 7 -0.000003269 -0.000006300 -0.000002744 10 6 0.000004847 -0.000003535 -0.000000450 11 6 0.000005118 -0.000000760 0.000000666 12 6 0.000002512 0.000000509 0.000000609 13 6 0.000000159 0.000000742 0.000000316 14 6 -0.000000774 0.000002577 0.000000697 15 6 -0.000003042 0.000002784 0.000000413 16 6 -0.000000638 0.000002358 0.000000773 17 6 -0.000000473 0.000002936 0.000000949 18 6 -0.000001034 0.000001179 0.000000141 19 6 -0.000002938 -0.000004992 -0.000002307 20 6 -0.000001457 -0.000000469 -0.000000411 21 6 -0.000000974 -0.000000426 -0.000000196 22 6 -0.000001363 -0.000001946 -0.000000929 23 6 -0.000002347 -0.000003528 -0.000001562 24 6 -0.000002919 -0.000003551 -0.000001640 25 6 -0.000002362 -0.000002067 -0.000001179 26 6 0.000000313 0.000000845 0.000000391 27 6 -0.000000738 -0.000000412 -0.000000256 28 6 -0.000000754 -0.000000152 -0.000000254 29 6 0.000000306 0.000001216 0.000000485 30 6 0.000001347 0.000002500 0.000001107 31 6 0.000001306 0.000002344 0.000000967 32 1 0.000005137 -0.000005173 -0.000000841 33 1 0.000005359 0.000000856 0.000001212 34 1 -0.000001026 -0.000000922 -0.000000497 35 1 -0.000000010 0.000003795 0.000001294 36 1 -0.000000134 0.000003481 0.000001164 37 1 -0.000000192 0.000000787 0.000000235 38 1 -0.000001030 -0.000001864 -0.000000829 39 1 -0.000003671 -0.000004764 -0.000002292 40 1 -0.000002854 -0.000002071 -0.000001222 41 1 -0.000001569 -0.000001517 -0.000000783 42 1 0.000000271 0.000001333 0.000000510 43 1 0.000002193 0.000003631 0.000001632 44 1 0.000003192 0.000001847 0.000001200 45 1 0.000002376 -0.000000012 0.000000404 46 1 -0.000003804 0.000001503 -0.000000165 47 1 -0.000003766 0.000004059 0.000000710 48 1 -0.000003096 0.000002948 0.000000441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006300 RMS 0.000002235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000036 Search for a local minimum. Step number 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= 2.05D-11 DEPred=-1.63D-12 R=-1.26D+01 Trust test=-1.26D+01 RLast= 3.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-2.47965864D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052729D-03 Skip linear search -- no minimum in search direction. 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 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 -0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 -0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65389 R6 1.83695 0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 -0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 -0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 -0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 -0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 -0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 -0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 -0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 -0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 -0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 -0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 -0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85596 -0.00000 0.00000 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-0.01043 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D103 -0.00195 -0.00000 0.00000 0.00000 0.00000 -0.00195 D104 3.13706 0.00000 0.00000 0.00000 0.00000 3.13706 D105 0.02911 0.00000 0.00000 0.00000 0.00000 0.02911 D106 -3.13400 0.00000 0.00000 0.00000 0.00000 -3.13400 D107 -3.11849 -0.00000 0.00000 -0.00000 -0.00000 -3.11849 D108 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D109 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D110 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D111 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D112 -3.14010 -0.00000 0.00000 0.00000 0.00000 -3.14010 D113 -3.13831 -0.00000 0.00000 -0.00000 -0.00000 -3.13831 D114 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00169 D115 0.00455 -0.00000 0.00000 -0.00000 -0.00000 0.00455 D116 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D117 -0.00481 -0.00000 0.00000 -0.00000 -0.00000 -0.00481 D118 3.13356 0.00000 0.00000 0.00000 0.00000 3.13356 D119 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12212 0.00000 0.00000 0.00000 0.00000 3.12212 D122 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D123 -0.01631 0.00000 0.00000 -0.00000 -0.00000 -0.01631 D124 -3.13658 -0.00000 0.00000 0.00000 0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.014646D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901835 8.101488 6.704209 2 9 0 -1.704631 11.027360 3.033234 3 9 0 2.317926 9.179435 -0.077768 4 8 0 1.178728 8.316917 4.486456 5 7 0 1.080392 11.284866 4.982750 6 7 0 2.362976 11.070295 5.339887 7 7 0 2.165379 13.019807 4.214699 8 7 0 -0.479054 7.325828 6.511562 9 7 0 3.573588 4.012750 12.031484 10 6 0 2.969497 12.137816 4.858375 11 6 0 0.983833 12.443670 4.310745 12 6 0 0.046617 10.313057 5.239229 13 6 0 0.063796 9.133627 4.237090 14 6 0 -1.256565 8.316974 4.394171 15 6 0 -1.258383 7.086942 3.485874 16 6 0 -1.425892 7.893485 5.822670 17 6 0 -2.170078 7.374670 8.070935 18 6 0 -0.876430 7.028217 7.795202 19 6 0 2.818876 4.523971 11.315280 20 6 0 0.069651 6.386336 8.713030 21 6 0 -0.205993 6.278576 10.080086 22 6 0 0.689039 5.667130 10.935957 23 6 0 1.889060 5.153205 10.434081 24 6 0 2.177861 5.258776 9.070988 25 6 0 1.273031 5.869943 8.223216 26 6 0 0.190195 9.631059 2.809688 27 6 0 1.219916 9.176782 1.992226 28 6 0 1.314260 9.633874 0.690921 29 6 0 0.417204 10.536725 0.151819 30 6 0 -0.612062 11.000276 0.959342 31 6 0 -0.703517 10.541395 2.257945 32 1 0 4.029047 12.287952 4.982904 33 1 0 0.047265 12.817213 3.931527 34 1 0 1.001544 7.861369 5.326697 35 1 0 -2.084781 8.971393 4.123436 36 1 0 -2.727148 7.231308 8.980380 37 1 0 -1.121334 6.686762 10.484316 38 1 0 0.469751 5.590303 11.990842 39 1 0 3.104876 4.860962 8.684478 40 1 0 1.490022 5.946609 7.168352 41 1 0 1.939325 8.473082 2.379002 42 1 0 0.526707 10.868988 -0.869548 43 1 0 -1.338845 11.711809 0.596606 44 1 0 -0.907942 10.830804 5.206116 45 1 0 0.197110 9.919359 6.241629 46 1 0 -0.406003 6.452283 3.720484 47 1 0 -2.172319 6.512831 3.626482 48 1 0 -1.194022 7.384734 2.440866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844593 0.000000 3 F 8.625722 5.410557 0.000000 4 O 4.649283 4.215698 4.782661 0.000000 5 N 5.381027 3.409292 5.619001 3.010764 0.000000 6 N 6.196243 4.676315 5.738324 3.116389 1.348558 7 N 7.487602 4.510286 5.761684 4.812952 2.185662 8 N 2.551202 5.225145 7.394472 2.798491 4.521407 9 N 9.328920 12.571112 13.225176 9.010475 10.429973 10 C 7.360135 5.139234 5.791552 4.236089 2.076466 11 C 6.299336 3.296332 5.629749 4.135087 1.343035 12 C 3.966178 2.905772 5.891892 2.415143 1.441834 13 C 3.993364 2.857066 4.868387 1.404376 2.493452 14 C 2.844227 3.065795 5.789564 2.437040 3.823110 15 C 3.753388 3.991355 5.465167 2.907492 5.033197 16 C 1.731700 4.204738 7.105280 2.957838 4.299813 17 C 1.712212 6.239968 9.476323 4.995079 5.949123 18 C 2.538591 6.273388 8.764434 4.102709 5.464256 19 C 8.172340 11.460736 12.317704 7.981815 9.425124 20 C 3.975781 7.546340 9.493906 4.777146 6.239566 21 C 4.689043 8.628730 10.861268 6.112364 7.259515 22 C 6.060377 9.844529 11.674403 6.989796 8.194681 23 C 6.749592 10.109047 11.264697 6.774060 8.244283 24 C 6.283786 9.208951 9.954442 5.600753 7.364230 25 C 4.971588 7.899451 8.997270 4.467656 6.313408 26 C 5.202646 2.364317 3.615052 2.348555 2.872234 27 C 6.351997 3.614043 2.343183 2.638607 3.661519 28 C 7.502220 4.067178 1.343407 4.019804 4.604374 29 C 7.738230 3.611850 2.346847 4.929152 4.933298 30 C 6.830047 2.344242 3.602206 4.779945 4.374152 31 C 5.527659 1.356269 4.054578 3.668434 3.340605 32 H 8.278073 6.185900 6.180713 4.913237 3.114602 33 H 6.214742 2.660760 5.870586 4.673416 2.126149 34 H 4.146271 4.754667 5.716502 0.972072 3.441635 35 H 2.843361 2.357977 6.089107 3.348225 4.013590 36 H 2.443089 7.129102 10.549787 6.052253 6.849069 37 H 4.411444 8.642895 11.384179 6.627369 7.500492 38 H 6.754416 10.701788 12.725917 8.015790 9.050651 39 H 7.106550 9.648439 9.800278 5.768628 7.685562 40 H 4.913995 7.288281 7.977646 3.592748 5.782875 41 H 6.502487 4.497863 2.584180 2.245943 3.927263 42 H 8.762178 4.498407 2.586498 5.968666 5.893125 43 H 7.264996 2.557231 4.498852 5.744074 5.027251 44 H 3.697169 2.322662 6.407235 3.345404 2.051715 45 H 3.622443 3.890769 6.706722 2.571386 2.056593 46 H 4.225124 4.805214 5.411456 2.564165 5.211194 47 H 3.539553 4.577297 6.402698 3.901768 5.932277 48 H 4.648275 3.725634 4.679556 3.268538 5.181232 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844686 6.685058 0.000000 9 N 9.800611 12.008841 7.607229 0.000000 10 C 1.318834 1.356036 6.146606 10.855188 0.000000 11 C 2.201665 1.318032 5.759856 11.721649 2.082380 12 C 2.439070 3.586825 3.289179 9.913027 3.466702 13 C 3.202042 4.418093 2.955681 9.964668 4.225428 14 C 4.645022 5.818809 2.463786 10.009260 5.716110 15 C 5.693742 6.888557 3.133562 10.287178 6.728303 16 C 4.967970 6.462351 1.301272 8.865905 6.185763 17 C 6.454830 8.095326 2.300780 7.744557 7.708653 18 C 5.732426 7.613918 1.376304 6.844106 7.037337 19 C 8.875106 11.091642 6.465481 1.159261 9.984234 20 C 6.211031 8.284322 2.455642 5.378069 7.506464 21 C 7.213159 9.245019 3.729030 4.819456 8.466445 22 C 7.956900 10.070589 4.867339 3.501111 9.165548 23 C 7.822234 10.031973 5.070937 2.586498 9.002256 24 C 6.908627 9.155179 4.228777 3.502167 8.105183 25 C 6.045264 8.245304 2.849414 4.821269 7.313438 26 C 3.632394 4.166416 4.412012 11.316106 4.266787 27 C 4.012333 4.538957 5.170776 11.532289 4.477005 28 C 4.977549 4.960439 6.513288 12.857292 5.135875 29 C 5.566577 5.072357 7.180492 13.915870 5.588324 30 C 5.295747 4.731811 6.659310 13.745455 5.415167 31 C 4.379667 4.266377 5.336995 12.507554 4.775126 32 H 2.094259 2.144530 6.876223 10.879747 1.077355 33 H 3.224549 2.146541 6.090065 12.472482 3.140075 34 H 3.485811 5.403752 1.970502 8.147481 4.730768 35 H 5.066329 5.870422 3.315025 10.915242 6.009335 36 H 7.341687 8.952947 3.340348 7.705039 8.574177 37 H 7.604007 9.498317 4.074764 5.620174 8.837426 38 H 8.823254 10.887658 5.825357 3.481972 9.999537 39 H 7.091722 9.350312 4.862271 3.484480 8.222530 40 H 5.509763 7.694823 2.492163 5.633037 6.771698 41 H 3.961292 4.908522 4.923698 10.758057 4.542997 42 H 6.478387 5.758545 8.249020 14.924078 6.355018 43 H 6.050929 5.203945 7.413689 14.634341 6.075029 44 H 3.282401 3.901274 3.764704 10.637463 4.106548 45 H 2.613191 4.194676 2.693782 8.933703 3.810653 46 H 5.622788 7.070264 2.925498 9.532113 6.709254 47 H 6.653957 7.842344 3.442645 10.483793 7.719864 48 H 5.885568 6.796036 4.133427 11.228550 6.765429 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436317 1.547783 0.000000 14 C 4.696377 2.529180 1.560433 0.000000 15 C 5.865362 3.896805 2.549785 1.529047 0.000000 16 C 5.366272 2.891888 2.504235 1.499542 2.477738 17 C 7.055561 4.643964 4.773101 3.903977 4.683669 18 C 6.702921 4.263236 4.239922 3.656831 4.326620 19 C 10.730915 8.838400 8.884828 8.882446 9.191978 20 C 7.543682 5.242800 5.251826 4.913121 5.438536 21 C 8.526979 6.306722 6.508818 6.130938 6.726411 22 C 9.481658 7.379028 7.568511 7.321340 7.830201 23 C 9.563763 7.550175 7.588020 7.508988 7.869136 24 C 8.701053 6.691063 6.546015 6.559000 6.807603 25 C 7.655387 5.490858 5.291794 5.200808 5.507408 26 C 3.285394 2.527529 1.516868 2.516052 3.004685 27 C 4.012956 3.634663 2.525448 3.555497 3.569367 28 C 4.594263 4.770253 3.793312 4.696533 4.573524 29 C 4.610224 5.105791 4.333937 5.072114 5.081782 30 C 3.982734 4.384469 3.832074 4.406080 4.702689 31 C 3.267994 3.082677 2.547075 3.133268 3.707955 32 H 3.122398 4.452602 5.121447 6.637240 7.566275 33 H 1.077265 2.825046 3.696274 4.708095 5.894007 34 H 4.693608 2.632548 1.919702 2.485204 3.015897 35 H 4.637692 2.754617 2.157689 1.089726 2.154199 36 H 7.921212 5.584547 5.822971 4.937065 5.689263 37 H 8.699810 6.482673 6.813187 6.306009 7.011213 38 H 10.306155 8.250317 8.534672 8.253746 8.806864 39 H 9.006988 7.137788 6.876271 7.026587 7.142723 40 H 7.115754 4.987063 4.558893 4.567106 4.734420 41 H 4.517761 3.892139 2.721474 3.781400 3.656759 42 H 5.433601 6.152781 5.413272 6.115519 6.038222 43 H 4.441315 5.042813 4.676275 5.094425 5.453782 44 H 2.642317 1.086435 2.182589 2.664607 4.135038 45 H 3.274049 1.087406 2.157156 2.844979 4.211321 46 H 6.178736 4.173371 2.770776 2.157402 1.088295 47 H 6.753101 4.686827 3.498804 2.163998 1.088418 48 H 5.816557 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598630 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713987 3.015915 2.496426 3.708662 1.398727 22 C 5.964503 4.393017 3.763987 2.446815 2.417087 23 C 6.305803 5.195765 4.257615 1.427237 2.791573 24 C 5.520896 4.937782 3.753298 2.446975 2.417452 25 C 4.140233 3.760637 2.478907 3.709735 1.398107 26 C 3.835226 6.192163 5.724318 10.263401 6.737373 27 C 4.829022 7.189601 6.533416 10.541568 7.367421 28 C 6.072251 8.468129 7.877778 11.884947 8.743556 29 C 6.522443 8.910948 8.509078 12.905196 9.520548 30 C 5.828073 8.133092 7.910508 12.686974 9.048362 31 C 4.498947 6.780103 6.559995 11.430309 7.715596 32 H 7.054992 8.491491 7.722534 10.091724 8.026190 33 H 5.476286 7.188363 7.020945 11.444627 8.013703 34 H 2.477795 4.222191 3.211611 7.092534 3.809383 35 H 2.117408 4.259054 4.326420 9.774868 5.691087 36 H 3.478919 1.076091 2.207046 6.598471 2.933861 37 H 4.824922 2.719833 2.721746 4.570932 2.155494 38 H 6.851603 5.051568 4.634997 2.666802 3.396735 39 H 6.157434 5.875398 4.619372 2.667673 3.397083 40 H 3.755495 4.031172 2.676362 4.581131 2.144025 41 H 4.849688 7.105758 6.273065 9.809493 6.926045 42 H 7.579713 9.970714 9.581139 13.927789 10.589092 43 H 6.472938 8.681435 8.600561 13.558821 9.809223 44 H 3.045695 4.663157 4.600438 9.538721 5.745209 45 H 2.629416 3.927515 3.453227 7.856577 4.313504 46 H 2.745255 4.784264 4.142020 8.473438 5.015586 47 H 2.699371 4.527244 4.395815 9.380044 5.560162 48 H 3.427709 5.714058 5.375582 10.150987 6.475623 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015909 9.055265 9.003814 7.891232 6.680180 27 C 8.708978 9.622360 9.375598 8.147227 7.054306 28 C 10.085912 11.003942 10.739457 9.492777 8.420472 29 C 10.820845 11.835729 11.699296 10.512289 9.362624 30 C 10.278489 11.387193 11.411158 10.322175 9.090531 31 C 8.922166 10.050153 10.129326 9.089882 7.830304 32 H 8.945917 9.509458 9.230357 8.339583 7.699746 33 H 8.979014 10.029835 10.218239 9.385279 8.257460 34 H 5.153454 6.031264 5.848692 4.709238 3.525522 35 H 6.801676 8.063664 8.378199 7.512118 6.140203 36 H 2.910889 4.235714 5.266986 5.287552 4.292790 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290051 9.091649 8.712543 7.427742 6.432350 42 H 11.895513 12.901769 12.739631 11.533215 10.403164 43 H 10.988165 12.147125 12.256042 11.217130 9.955625 44 H 6.706050 7.876863 8.209139 7.450296 6.202393 45 H 5.305803 6.352965 6.569290 5.800834 4.634874 46 H 6.365118 7.340207 7.212995 6.060421 4.840751 47 H 6.750580 7.895000 8.042810 7.080916 5.780460 48 H 7.781868 8.869197 8.853055 7.736136 6.466569 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385750 1.380328 32 H 5.149634 5.149248 5.730210 6.281050 6.275911 33 H 3.380907 4.288209 4.715978 4.429862 3.545400 34 H 3.182047 3.591197 4.972925 5.854771 5.615181 35 H 2.708618 3.937672 4.875912 4.948124 4.036925 36 H 7.235132 8.258237 9.529976 9.937616 9.111299 37 H 8.323995 9.154083 10.513238 11.133274 10.468567 38 H 10.034911 10.648845 12.031288 12.830913 12.334186 39 H 8.109398 8.183252 9.480715 10.594533 10.544408 40 H 5.853432 6.107312 7.455463 8.452919 8.277084 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400768 3.862819 3.371301 2.159251 1.079847 44 H 2.896231 4.194359 5.172794 5.233393 4.260441 45 H 3.444035 4.433393 5.669205 6.124979 5.452128 46 H 3.360002 3.612946 4.718059 5.485955 5.324529 47 H 3.996495 4.612449 5.524008 5.913597 5.448413 48 H 2.664219 3.039705 3.796369 4.215546 3.950410 31 32 33 34 35 31 C 0.000000 32 H 5.733500 0.000000 33 H 2.922995 4.152119 0.000000 34 H 4.416674 5.373882 5.236176 0.000000 35 H 2.802295 7.008363 4.401452 3.493622 0.000000 36 H 7.761630 9.337861 8.024376 5.258281 5.199081 37 H 9.094281 9.389637 9.049148 5.699767 6.827047 38 H 10.982676 10.326582 10.833249 7.060551 8.936078 39 H 9.384642 8.349607 9.759173 4.970024 8.039359 40 H 7.073597 7.171852 7.730704 2.701224 5.585701 41 H 3.358152 5.069564 4.986150 3.153178 4.414158 42 H 3.376682 6.966422 5.203439 6.903963 5.945640 43 H 2.129215 6.955991 3.776893 6.532769 4.528226 44 H 2.969387 5.152374 2.546137 3.532453 2.452460 45 H 4.131319 4.677431 3.708986 2.391555 3.254598 46 H 4.352973 7.437635 6.384538 2.558639 3.053945 47 H 4.501067 8.581891 6.690653 3.844827 2.509811 48 H 3.199776 7.601575 5.768422 3.657282 2.478302 36 37 38 39 40 36 H 0.000000 37 H 2.266494 0.000000 38 H 4.687851 2.450183 0.000000 39 H 6.302269 4.943056 4.290438 0.000000 40 H 4.766384 4.285163 4.942096 2.466783 0.000000 41 H 8.179008 8.846168 10.141871 7.359685 5.433491 42 H 10.992788 12.211359 13.901705 11.576820 9.474473 43 H 9.606766 11.093476 13.060340 11.493234 9.188464 44 H 5.523673 6.714017 8.682938 7.990039 5.784113 45 H 4.824693 5.494394 7.201980 6.325345 4.279390 46 H 5.801819 6.805593 8.361147 6.284887 3.967167 47 H 5.430311 6.940080 8.820098 7.494050 5.126227 48 H 6.718576 8.074003 9.858507 7.989533 5.623293 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517984 0.000000 44 H 4.653853 6.242865 4.712688 0.000000 45 H 4.477378 7.181871 6.118686 1.767529 0.000000 46 H 3.373984 6.437828 6.188006 4.650859 4.329034 47 H 4.722754 6.817267 6.074883 4.768520 4.904857 48 H 3.317558 5.104878 4.705938 4.427623 4.775497 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390043 0.0703934 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4044171856 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3645720365 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000027 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2362. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2919 937. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2362. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1304 830. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000075 0.000004251 0.000001412 2 9 0.000002398 0.000003537 0.000001644 3 9 -0.000001780 -0.000001412 -0.000000781 4 8 -0.000000863 -0.000000913 -0.000000459 5 7 0.000003810 -0.000000826 0.000000251 6 7 0.000003780 -0.000002956 -0.000000369 7 7 0.000005687 -0.000002405 0.000000207 8 7 -0.000001090 0.000000787 0.000000174 9 7 -0.000003172 -0.000006350 -0.000002663 10 6 0.000004868 -0.000003681 -0.000000259 11 6 0.000005027 -0.000000304 0.000000733 12 6 0.000002356 0.000000383 0.000000569 13 6 0.000000489 0.000000584 0.000000274 14 6 -0.000000899 0.000002486 0.000000770 15 6 -0.000002975 0.000002775 0.000000415 16 6 -0.000000932 0.000002590 0.000000551 17 6 -0.000000300 0.000002938 0.000000887 18 6 -0.000001050 0.000001087 0.000000358 19 6 -0.000003026 -0.000004966 -0.000002346 20 6 -0.000001456 -0.000000440 -0.000000388 21 6 -0.000000961 -0.000000377 -0.000000397 22 6 -0.000001330 -0.000001914 -0.000000901 23 6 -0.000002367 -0.000003507 -0.000001599 24 6 -0.000002902 -0.000003605 -0.000001670 25 6 -0.000002516 -0.000002036 -0.000001095 26 6 0.000000260 0.000000928 0.000000321 27 6 -0.000000751 -0.000000347 -0.000000340 28 6 -0.000000683 -0.000000251 -0.000000123 29 6 0.000000256 0.000001257 0.000000475 30 6 0.000001374 0.000002506 0.000001018 31 6 0.000001325 0.000002280 0.000001099 32 1 0.000005148 -0.000005172 -0.000000851 33 1 0.000005397 0.000000705 0.000001242 34 1 -0.000000987 -0.000000915 -0.000000479 35 1 -0.000000010 0.000003826 0.000001290 36 1 -0.000000114 0.000003495 0.000001147 37 1 -0.000000165 0.000000843 0.000000236 38 1 -0.000001003 -0.000001833 -0.000000819 39 1 -0.000003699 -0.000004799 -0.000002286 40 1 -0.000002872 -0.000002105 -0.000001237 41 1 -0.000001580 -0.000001512 -0.000000809 42 1 0.000000266 0.000001344 0.000000500 43 1 0.000002193 0.000003636 0.000001627 44 1 0.000003135 0.000001843 0.000001178 45 1 0.000002376 0.000000017 0.000000471 46 1 -0.000003831 0.000001500 -0.000000169 47 1 -0.000003789 0.000004046 0.000000709 48 1 -0.000003117 0.000002982 0.000000481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006350 RMS 0.000002237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000054 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= -6.37D-12 DEPred=-1.01D-11 R= 6.27D-01 Trust test= 6.27D-01 RLast= 7.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-5.99108833D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052727D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003641 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 -0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 -0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65389 -0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 -0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 -0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 -0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 -0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 -0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 -0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 -0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 -0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 -0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85595 0.00000 0.00000 0.00000 0.00000 1.85596 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12652 0.00000 0.00000 0.00000 0.00000 2.12652 A5 2.23828 -0.00000 0.00000 -0.00000 -0.00000 2.23828 A6 1.78433 -0.00000 0.00000 -0.00000 -0.00000 1.78433 A7 1.78512 0.00000 0.00000 0.00000 0.00000 1.78512 A8 1.95843 -0.00000 0.00000 -0.00000 -0.00000 1.95843 A9 2.01205 0.00000 0.00000 0.00000 0.00000 2.01205 A10 2.12104 -0.00000 0.00000 0.00000 0.00000 2.12104 A11 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A12 1.92748 -0.00000 0.00000 -0.00000 -0.00000 1.92748 A13 2.13866 -0.00000 0.00000 -0.00000 -0.00000 2.13865 A14 2.21698 0.00000 0.00000 0.00000 0.00000 2.21698 A15 1.97194 0.00000 0.00000 0.00000 0.00000 1.97194 A16 1.87898 -0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.88470 -0.00000 0.00000 0.00000 0.00000 1.88470 A18 1.93174 -0.00000 0.00000 -0.00000 -0.00000 1.93174 A19 1.89592 -0.00000 0.00000 0.00000 0.00000 1.89592 A20 1.89888 0.00000 0.00000 -0.00000 -0.00000 1.89888 A21 1.91452 0.00000 0.00000 0.00000 0.00000 1.91452 A22 1.92787 0.00000 0.00000 -0.00000 -0.00000 1.92787 A23 1.86674 -0.00000 0.00000 0.00000 0.00000 1.86674 A24 1.90099 -0.00000 0.00000 -0.00000 -0.00000 1.90099 A25 1.93940 0.00000 0.00000 -0.00000 -0.00000 1.93940 A26 1.91438 0.00000 0.00000 0.00000 0.00000 1.91438 A27 1.94144 0.00000 0.00000 0.00000 0.00000 1.94144 A28 1.91691 -0.00000 0.00000 -0.00000 -0.00000 1.91691 A29 1.87947 -0.00000 0.00000 -0.00000 -0.00000 1.87947 A30 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A31 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A32 1.89700 -0.00000 0.00000 -0.00000 -0.00000 1.89700 A33 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A34 1.92685 0.00000 0.00000 0.00000 0.00000 1.92685 A35 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A36 1.89886 -0.00000 0.00000 -0.00000 -0.00000 1.89886 A37 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A38 1.89439 0.00000 0.00000 -0.00000 -0.00000 1.89439 A39 1.98566 -0.00000 0.00000 0.00000 0.00000 1.98566 A40 2.14989 -0.00000 0.00000 0.00000 0.00000 2.14989 A41 2.14761 0.00000 0.00000 -0.00000 -0.00000 2.14761 A42 1.92937 0.00000 0.00000 -0.00000 -0.00000 1.92937 A43 2.10588 -0.00000 0.00000 0.00000 0.00000 2.10589 A44 2.24780 -0.00000 0.00000 -0.00000 -0.00000 2.24779 A45 1.98937 -0.00000 0.00000 0.00000 0.00000 1.98937 A46 2.08545 0.00000 0.00000 0.00000 0.00000 2.08545 A47 2.20833 -0.00000 0.00000 -0.00000 -0.00000 2.20833 A48 2.11579 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A49 2.09186 0.00000 0.00000 -0.00000 -0.00000 2.09186 A50 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 A51 2.10838 0.00000 0.00000 -0.00000 -0.00000 2.10838 A52 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09832 A53 2.07639 0.00000 0.00000 0.00000 0.00000 2.07639 A54 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A55 2.10031 -0.00000 0.00000 0.00000 0.00000 2.10031 A56 2.09266 0.00000 0.00000 0.00000 0.00000 2.09266 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09549 0.00000 0.00000 -0.00000 -0.00000 2.09549 A59 2.09396 -0.00000 0.00000 0.00000 0.00000 2.09396 A60 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A61 2.09272 0.00000 0.00000 -0.00000 -0.00000 2.09272 A62 2.10026 -0.00000 0.00000 0.00000 0.00000 2.10026 A63 2.10810 0.00000 0.00000 -0.00000 -0.00000 2.10810 A64 2.08179 -0.00000 0.00000 -0.00000 -0.00000 2.08179 A65 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A66 2.10319 0.00000 0.00000 0.00000 0.00000 2.10319 A67 2.13501 -0.00000 0.00000 -0.00000 -0.00000 2.13501 A68 2.04497 0.00000 0.00000 0.00000 0.00000 2.04497 A69 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A70 2.09013 0.00000 0.00000 0.00000 0.00000 2.09013 A71 2.10361 -0.00000 0.00000 -0.00000 -0.00000 2.10361 A72 2.06888 0.00000 0.00000 0.00000 0.00000 2.06888 A73 2.07449 -0.00000 0.00000 0.00000 0.00000 2.07449 A74 2.13982 0.00000 0.00000 -0.00000 -0.00000 2.13982 A75 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 A76 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A77 2.12099 -0.00000 0.00000 -0.00000 -0.00000 2.12099 A78 2.07770 -0.00000 0.00000 0.00000 0.00000 2.07770 A79 2.12204 0.00000 0.00000 -0.00000 -0.00000 2.12204 A80 2.08344 0.00000 0.00000 0.00000 0.00000 2.08344 A81 2.07417 -0.00000 0.00000 0.00000 0.00000 2.07417 A82 2.05734 0.00000 0.00000 0.00000 0.00000 2.05734 A83 2.15148 -0.00000 0.00000 -0.00000 -0.00000 2.15148 A84 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 D1 0.00036 0.00000 0.00000 0.00000 0.00000 0.00037 D2 3.13329 0.00000 0.00000 0.00001 0.00001 3.13330 D3 0.00539 -0.00000 0.00000 -0.00000 -0.00000 0.00539 D4 -3.11981 -0.00000 0.00000 0.00000 0.00000 -3.11981 D5 1.23306 -0.00000 0.00000 -0.00000 -0.00000 1.23305 D6 -0.86259 0.00000 0.00000 -0.00000 -0.00000 -0.86260 D7 -2.94505 -0.00000 0.00000 -0.00001 -0.00001 -2.94505 D8 0.00640 0.00000 0.00000 -0.00000 -0.00000 0.00640 D9 3.07635 0.00000 0.00000 0.00000 0.00000 3.07635 D10 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00823 D11 -3.13780 -0.00000 0.00000 -0.00000 -0.00000 -3.13780 D12 -3.07232 0.00000 0.00000 -0.00000 -0.00000 -3.07232 D13 0.08130 -0.00000 0.00000 -0.00001 -0.00001 0.08129 D14 -1.35648 0.00000 0.00000 0.00002 0.00002 -1.35646 D15 2.78832 0.00000 0.00000 0.00002 0.00002 2.78835 D16 0.74079 0.00000 0.00000 0.00002 0.00002 0.74082 D17 1.69923 0.00000 0.00000 0.00003 0.00003 1.69925 D18 -0.43915 0.00000 0.00000 0.00003 0.00003 -0.43912 D19 -2.48668 0.00000 0.00000 0.00003 0.00003 -2.48665 D20 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D21 3.13065 0.00000 0.00000 0.00000 0.00000 3.13065 D22 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D23 -3.13520 0.00000 0.00000 0.00000 0.00000 -3.13520 D24 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00600 D25 3.13490 0.00000 0.00000 0.00000 0.00000 3.13490 D26 -0.00604 -0.00000 0.00000 -0.00000 -0.00000 -0.00604 D27 -3.13897 -0.00000 0.00000 -0.00001 -0.00001 -3.13898 D28 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D29 -3.13912 0.00000 0.00000 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0.00000 3.13754 D85 0.00464 -0.00000 0.00000 0.00000 0.00000 0.00464 D86 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D87 -3.12283 0.00000 0.00000 0.00000 0.00000 -3.12282 D88 0.01132 0.00000 0.00000 0.00000 0.00000 0.01133 D89 3.13839 0.00000 0.00000 -0.00000 -0.00000 3.13839 D90 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D91 0.00420 0.00000 0.00000 0.00000 0.00000 0.00420 D92 -3.13501 0.00000 0.00000 0.00000 0.00000 -3.13501 D93 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D94 0.00294 0.00000 0.00000 0.00000 0.00000 0.00294 D95 -0.00192 0.00000 0.00000 -0.00000 -0.00000 -0.00192 D96 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D97 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D98 -3.13377 0.00000 0.00000 -0.00000 -0.00000 -3.13377 D99 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D100 0.00534 0.00000 0.00000 -0.00000 -0.00000 0.00534 D101 3.13375 0.00000 0.00000 0.00000 0.00000 3.13375 D102 -0.01043 0.00000 0.00000 0.00000 0.00000 -0.01042 D103 -0.00195 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D104 3.13706 -0.00000 0.00000 -0.00000 -0.00000 3.13706 D105 0.02911 -0.00000 0.00000 -0.00000 -0.00000 0.02911 D106 -3.13400 -0.00000 0.00000 -0.00000 -0.00000 -3.13400 D107 -3.11849 0.00000 0.00000 0.00000 0.00000 -3.11849 D108 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D109 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D110 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D111 0.00276 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D112 -3.14010 0.00000 0.00000 -0.00000 -0.00000 -3.14010 D113 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13831 D114 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 D115 0.00455 0.00000 0.00000 0.00000 0.00000 0.00455 D116 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D117 -0.00481 0.00000 0.00000 0.00000 0.00000 -0.00481 D118 3.13356 -0.00000 0.00000 -0.00000 -0.00000 3.13355 D119 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12212 -0.00000 0.00000 -0.00000 -0.00000 3.12212 D122 0.00185 -0.00000 0.00000 -0.00000 -0.00000 0.00185 D123 -0.01631 -0.00000 0.00000 0.00000 0.00000 -0.01631 D124 -3.13658 0.00000 0.00000 -0.00000 -0.00000 -3.13658 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 0.000036 0.000004 NO Predicted change in Energy=-2.559468D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901831 8.101484 6.704201 2 9 0 -1.704628 11.027352 3.033242 3 9 0 2.317942 9.179461 -0.077764 4 8 0 1.178733 8.316906 4.486451 5 7 0 1.080382 11.284863 4.982752 6 7 0 2.362976 11.070292 5.339856 7 7 0 2.165339 13.019829 4.214716 8 7 0 -0.479052 7.325814 6.511555 9 7 0 3.573579 4.012752 12.031493 10 6 0 2.969478 12.137830 4.858355 11 6 0 0.983800 12.443682 4.310775 12 6 0 0.046619 10.313041 5.239233 13 6 0 0.063802 9.133616 4.237088 14 6 0 -1.256559 8.316961 4.394163 15 6 0 -1.258373 7.086931 3.485864 16 6 0 -1.425890 7.893471 5.822662 17 6 0 -2.170074 7.374673 8.070930 18 6 0 -0.876428 7.028213 7.795197 19 6 0 2.818869 4.523972 11.315287 20 6 0 0.069651 6.386334 8.713028 21 6 0 -0.205967 6.278634 10.080094 22 6 0 0.689063 5.667189 10.935968 23 6 0 1.889055 5.153205 10.434084 24 6 0 2.177831 5.258716 9.070981 25 6 0 1.273004 5.869884 8.223207 26 6 0 0.190202 9.631057 2.809690 27 6 0 1.219926 9.176789 1.992227 28 6 0 1.314273 9.633891 0.690926 29 6 0 0.417215 10.536744 0.151828 30 6 0 -0.612054 11.000286 0.959351 31 6 0 -0.703510 10.541395 2.257951 32 1 0 4.029030 12.287971 4.982863 33 1 0 0.047220 12.817224 3.931585 34 1 0 1.001551 7.861356 5.326692 35 1 0 -2.084775 8.971380 4.123426 36 1 0 -2.727143 7.231315 8.980377 37 1 0 -1.121284 6.686870 10.484327 38 1 0 0.469796 5.590409 11.990861 39 1 0 3.104823 4.860856 8.684466 40 1 0 1.489973 5.946504 7.168335 41 1 0 1.939336 8.473088 2.378998 42 1 0 0.526720 10.869015 -0.869537 43 1 0 -1.338837 11.711820 0.596619 44 1 0 -0.907945 10.830780 5.206126 45 1 0 0.197120 9.919341 6.241630 46 1 0 -0.405995 6.452271 3.720475 47 1 0 -2.172311 6.512820 3.626465 48 1 0 -1.194008 7.384727 2.440857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844578 0.000000 3 F 8.625724 5.410557 0.000000 4 O 4.649282 4.215697 4.782662 0.000000 5 N 5.381014 3.409279 5.618994 3.010773 0.000000 6 N 6.196245 4.676292 5.738282 3.116387 1.348558 7 N 7.487581 4.510265 5.761693 4.812974 2.185662 8 N 2.551202 5.225139 7.394478 2.798492 4.521410 9 N 9.328918 12.571102 13.225188 9.010476 10.429975 10 C 7.360129 5.139209 5.791521 4.236100 2.076466 11 C 6.299309 3.296320 5.629774 4.135111 1.343035 12 C 3.966166 2.905770 5.891890 2.415144 1.441835 13 C 3.993360 2.857066 4.868387 1.404375 2.493454 14 C 2.844227 3.065793 5.789568 2.437040 3.823110 15 C 3.753393 3.991356 5.465176 2.907490 5.033198 16 C 1.731700 4.204731 7.105284 2.957839 4.299812 17 C 1.712212 6.239952 9.476326 4.995077 5.949109 18 C 2.538590 6.273376 8.764439 4.102708 5.464250 19 C 8.172338 11.460726 12.317715 7.981816 9.425125 20 C 3.975780 7.546329 9.493913 4.777145 6.239561 21 C 4.689042 8.628698 10.861261 6.112347 7.259471 22 C 6.060377 9.844500 11.674399 6.989781 8.194643 23 C 6.749590 10.109037 11.264707 6.774060 8.244283 24 C 6.283784 9.208960 9.954467 5.600771 7.364269 25 C 4.971586 7.899462 8.997295 4.467678 6.313450 26 C 5.202641 2.364317 3.615052 2.348556 2.872228 27 C 6.351997 3.614043 2.343183 2.638608 3.661514 28 C 7.502218 4.067178 1.343407 4.019806 4.604365 29 C 7.738226 3.611850 2.346847 4.929153 4.933284 30 C 6.830039 2.344243 3.602206 4.779946 4.374137 31 C 5.527650 1.356269 4.054578 3.668434 3.340592 32 H 8.278073 6.185872 6.180664 4.913245 3.114602 33 H 6.214701 2.660758 5.870637 4.673442 2.126148 34 H 4.146273 4.754666 5.716505 0.972072 3.441643 35 H 2.843360 2.357973 6.089107 3.348225 4.013585 36 H 2.443090 7.129085 10.549790 6.052251 6.849052 37 H 4.411444 8.642844 11.384158 6.627338 7.500414 38 H 6.754416 10.701748 12.725904 8.015768 9.050592 39 H 7.106547 9.648463 9.800317 5.768660 7.685631 40 H 4.913990 7.288311 7.977687 3.592795 5.782959 41 H 6.502489 4.497863 2.584180 2.245945 3.927265 42 H 8.762174 4.498407 2.586498 5.968667 5.893110 43 H 7.264986 2.557231 4.498852 5.744075 5.027233 44 H 3.697143 2.322664 6.407238 3.345403 2.051715 45 H 3.622440 3.890769 6.706717 2.571384 2.056594 46 H 4.225129 4.805216 5.411471 2.564166 5.211200 47 H 3.539564 4.577296 6.402707 3.901768 5.932278 48 H 4.648279 3.725637 4.679563 3.268533 5.181230 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844701 6.685065 0.000000 9 N 9.800635 12.008854 7.607228 0.000000 10 C 1.318834 1.356036 6.146619 10.855217 0.000000 11 C 2.201666 1.318032 5.759856 11.721648 2.082381 12 C 2.439070 3.586825 3.289174 9.913016 3.466703 13 C 3.202032 4.418100 2.955680 9.964665 4.225426 14 C 4.645019 5.818811 2.463786 10.009259 5.716109 15 C 5.693735 6.888564 3.133562 10.287182 6.728301 16 C 4.967977 6.462349 1.301273 8.865904 6.185768 17 C 6.454836 8.095306 2.300781 7.744554 7.708651 18 C 5.732438 7.613912 1.376303 6.844105 7.037345 19 C 8.875130 11.091654 6.465480 1.159261 9.984261 20 C 6.211046 8.284321 2.455642 5.378068 7.506477 21 C 7.213135 9.244969 3.729025 4.819456 8.466415 22 C 7.956883 10.070548 4.867336 3.501110 9.165526 23 C 7.822256 10.031981 5.070936 2.586498 9.002280 24 C 6.908690 9.155236 4.228780 3.502166 8.105253 25 C 6.045329 8.245361 2.849418 4.821269 7.313508 26 C 3.632366 4.166419 4.412012 11.316105 4.266769 27 C 4.012298 4.538967 5.170780 11.532295 4.476984 28 C 4.977507 4.960442 6.513291 12.857299 5.135843 29 C 5.566533 5.072348 7.180494 13.915873 5.588284 30 C 5.295708 4.731793 6.659309 13.745453 5.415128 31 C 4.379635 4.266364 5.336993 12.507549 4.775097 32 H 2.094259 2.144530 6.876242 10.879791 1.077355 33 H 3.224549 2.146542 6.090057 12.472467 3.140075 34 H 3.485818 5.403771 1.970505 8.147480 4.730783 35 H 5.066323 5.870413 3.315025 10.915241 6.009327 36 H 7.341693 8.952922 3.340348 7.705035 8.574173 37 H 7.603949 9.498225 4.074755 5.620175 8.837356 38 H 8.823215 10.887588 5.825353 3.481971 9.999488 39 H 7.091817 9.350409 4.862276 3.484480 8.222639 40 H 5.509871 7.694927 2.492171 5.633038 6.771813 41 H 3.961264 4.908543 4.923704 10.758067 4.542987 42 H 6.478341 5.758533 8.249022 14.924083 6.354975 43 H 6.050890 5.203918 7.413686 14.634337 6.074986 44 H 3.282403 3.901270 3.764689 10.637443 4.106548 45 H 2.613201 4.194675 2.693780 8.933688 3.810658 46 H 5.622786 7.070280 2.925498 9.532118 6.709260 47 H 6.653953 7.842348 3.442649 10.483802 7.719863 48 H 5.885552 6.796041 4.133426 11.228553 6.765420 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436329 1.547783 0.000000 14 C 4.696380 2.529180 1.560433 0.000000 15 C 5.865373 3.896805 2.549785 1.529047 0.000000 16 C 5.366267 2.891883 2.504233 1.499542 2.477739 17 C 7.055533 4.643947 4.773095 3.903977 4.683676 18 C 6.702906 4.263223 4.239917 3.656830 4.326625 19 C 10.730911 8.838389 8.884825 8.882446 9.191982 20 C 7.543670 5.242787 5.251822 4.913120 5.438541 21 C 8.526922 6.306677 6.508796 6.130933 6.726424 22 C 9.481609 7.378989 7.568492 7.321336 7.830213 23 C 9.563757 7.550163 7.588016 7.508988 7.869140 24 C 8.701092 6.691081 6.546029 6.559004 6.807599 25 C 7.655428 5.490881 5.291811 5.200813 5.507403 26 C 3.285410 2.527528 1.516868 2.516052 3.004689 27 C 4.012981 3.634662 2.525448 3.555500 3.569373 28 C 4.594284 4.770250 3.793312 4.696536 4.573532 29 C 4.610236 5.105788 4.333937 5.072116 5.081790 30 C 3.982736 4.384466 3.832074 4.406081 4.702695 31 C 3.267996 3.082674 2.547075 3.133268 3.707959 32 H 3.122398 4.452602 5.121441 6.637238 7.566270 33 H 1.077265 2.825044 3.696291 4.708097 5.894022 34 H 4.693625 2.632547 1.919702 2.485206 3.015898 35 H 4.637686 2.754618 2.157690 1.089726 2.154199 36 H 7.921177 5.584528 5.822965 4.937065 5.689271 37 H 8.699713 6.482602 6.813149 6.305997 7.011229 38 H 10.306079 8.250262 8.534644 8.253739 8.806879 39 H 9.007062 7.137827 6.876298 7.026595 7.142714 40 H 7.115840 4.987119 4.558932 4.567115 4.734404 41 H 4.517790 3.892139 2.721474 3.781403 3.656765 42 H 5.433611 6.152777 5.413272 6.115521 6.038231 43 H 4.441308 5.042810 4.676274 5.094426 5.453788 44 H 2.642310 1.086435 2.182589 2.664602 4.135034 45 H 3.274044 1.087406 2.157157 2.844985 4.211324 46 H 6.178753 4.173372 2.770778 2.157402 1.088295 47 H 6.753106 4.686827 3.498805 2.163998 1.088418 48 H 5.816568 4.236164 2.804843 2.165266 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222943 1.367327 0.000000 19 C 7.716245 6.598628 5.684846 0.000000 20 C 3.586408 2.530903 1.466113 4.218808 0.000000 21 C 4.713984 3.015917 2.496425 3.708662 1.398726 22 C 5.964500 4.393018 3.763986 2.446815 2.417086 23 C 6.305802 5.195762 4.257614 1.427237 2.791572 24 C 5.520898 4.937778 3.753297 2.446974 2.417452 25 C 4.140235 3.760633 2.478906 3.709735 1.398107 26 C 3.835225 6.192158 5.724315 10.263400 6.737370 27 C 4.829024 7.189601 6.533418 10.541574 7.367424 28 C 6.072254 8.468129 7.877779 11.884954 8.743560 29 C 6.522444 8.910944 8.509077 12.905199 9.520548 30 C 5.828071 8.133084 7.910502 12.686972 9.048357 31 C 4.498943 6.780093 6.559988 11.430304 7.715590 32 H 7.055000 8.491498 7.722551 10.091766 8.026215 33 H 5.476273 7.188319 7.020917 11.444611 8.013679 34 H 2.477798 4.222192 3.211612 7.092534 3.809382 35 H 2.117408 4.259053 4.326419 9.774866 5.691085 36 H 3.478919 1.076091 2.207045 6.598466 2.933859 37 H 4.824914 2.719838 2.721744 4.570933 2.155493 38 H 6.851599 5.051571 4.634997 2.666802 3.396734 39 H 6.157438 5.875393 4.619372 2.667672 3.397083 40 H 3.755499 4.031164 2.676360 4.581132 2.144024 41 H 4.849692 7.105762 6.273070 9.809503 6.926052 42 H 7.579714 9.970711 9.581138 13.927794 10.589093 43 H 6.472935 8.681424 8.600554 13.558817 9.809216 44 H 3.045680 4.663127 4.600413 9.538701 5.745185 45 H 2.629418 3.927503 3.453215 7.856562 4.313489 46 H 2.745256 4.784271 4.142026 8.473443 5.015592 47 H 2.699374 4.527258 4.395825 9.380052 5.560172 48 H 3.427709 5.714064 5.375586 10.150990 6.475627 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015888 9.055248 9.003813 7.891248 6.680198 27 C 8.708965 9.622350 9.375602 8.147248 7.054329 28 C 10.085899 11.003932 10.739463 9.492799 8.420494 29 C 10.820828 11.835715 11.699298 10.512309 9.362644 30 C 10.278465 11.387173 11.411155 10.322191 9.090548 31 C 8.922141 10.050131 10.129320 9.089896 7.830319 32 H 8.945897 9.509447 9.230394 8.339668 7.699828 33 H 8.978943 10.029773 10.218221 9.385304 8.257487 34 H 5.153439 6.031252 5.848692 4.709254 3.525542 35 H 6.801668 8.063658 8.378197 7.512122 6.140208 36 H 2.910895 4.235716 5.266982 5.287544 4.292782 37 H 1.080678 2.126284 3.378875 3.862813 3.393044 38 H 2.140407 1.080172 2.151511 3.398985 3.862443 39 H 3.862539 3.399314 2.150516 1.080279 2.141602 40 H 3.385980 3.861934 3.384332 2.136882 1.079676 41 H 8.290044 9.091644 8.712552 7.427766 6.432375 42 H 11.895497 12.901756 12.739634 11.533236 10.403184 43 H 10.988139 12.147102 12.256037 11.217144 9.955640 44 H 6.705995 7.876814 8.209118 7.450303 6.202403 45 H 5.305754 6.352921 6.569274 5.800850 4.634897 46 H 6.365132 7.340221 7.213000 6.060416 4.840744 47 H 6.750606 7.895023 8.042818 7.080909 5.780450 48 H 7.781877 8.869205 8.853058 7.736134 6.466565 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711196 2.385750 1.380329 32 H 5.149609 5.149216 5.730163 6.280995 6.275861 33 H 3.380940 4.288253 4.716026 4.429904 3.545430 34 H 3.182048 3.591199 4.972928 5.854773 5.615182 35 H 2.708616 3.937672 4.875912 4.948122 4.036922 36 H 7.235126 8.258237 9.529975 9.937612 9.111290 37 H 8.323959 9.154056 10.513210 11.133240 10.468526 38 H 10.034885 10.648826 12.031269 12.830888 12.334155 39 H 8.109429 8.183287 9.480751 10.594567 10.544438 40 H 5.853471 6.107353 7.455503 8.452957 8.277119 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158441 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896234 4.194362 5.172797 5.233396 4.260444 45 H 3.444034 4.433390 5.669200 6.124975 5.452126 46 H 3.360009 3.612958 4.718072 5.485967 5.324538 47 H 3.996497 4.612455 5.524015 5.913603 5.448417 48 H 2.664221 3.039709 3.796376 4.215555 3.950418 31 32 33 34 35 31 C 0.000000 32 H 5.733463 0.000000 33 H 2.923019 4.152120 0.000000 34 H 4.416675 5.373897 5.236191 0.000000 35 H 2.802292 7.008353 4.401446 3.493624 0.000000 36 H 7.761619 9.337867 8.024324 5.258282 5.199080 37 H 9.094238 9.389577 9.049037 5.699741 6.827032 38 H 10.982643 10.326544 10.833160 7.060532 8.936069 39 H 9.384670 8.349734 9.759232 4.970051 8.039367 40 H 7.073631 7.171979 7.730774 2.701270 5.585711 41 H 3.358152 5.069542 4.986195 3.153182 4.414159 42 H 3.376682 6.966361 5.203480 6.903965 5.945638 43 H 2.129216 6.955938 3.776912 6.532770 4.528223 44 H 2.969389 5.152375 2.546125 3.532448 2.452456 45 H 4.131317 4.677439 3.708976 2.391552 3.254606 46 H 4.352980 7.437638 6.384559 2.558640 3.053945 47 H 4.501069 8.581888 6.690659 3.844830 2.509810 48 H 3.199781 7.601560 5.768444 3.657280 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266511 0.000000 38 H 4.687857 2.450185 0.000000 39 H 6.302259 4.943057 4.290438 0.000000 40 H 4.766372 4.285161 4.942097 2.466785 0.000000 41 H 8.179012 8.846148 10.141858 7.359722 5.433535 42 H 10.992784 12.211326 13.901682 11.576855 9.474511 43 H 9.606754 11.093431 13.060305 11.493263 9.188497 44 H 5.523641 6.713934 8.682873 7.990066 5.784153 45 H 4.824679 5.494318 7.201920 6.325382 4.279449 46 H 5.801827 6.805613 8.361166 6.284875 3.967144 47 H 5.430327 6.940117 8.820130 7.494032 5.126196 48 H 6.718583 8.074014 9.858519 7.989526 5.623281 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653856 6.242868 4.712691 0.000000 45 H 4.477375 7.181867 6.118684 1.767529 0.000000 46 H 3.373995 6.437841 6.188015 4.650856 4.329035 47 H 4.722760 6.817275 6.074886 4.768514 4.904862 48 H 3.317559 5.104888 4.705946 4.427621 4.775498 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390047 0.0703933 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4049381999 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3650930429 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000048 0.000005 -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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 3556 3308. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2752. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2980 2432. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000056 0.000004398 0.000001588 2 9 0.000002397 0.000003528 0.000001617 3 9 -0.000001739 -0.000001453 -0.000000823 4 8 -0.000000602 -0.000001053 -0.000000490 5 7 0.000003468 -0.000001122 0.000000479 6 7 0.000003418 -0.000002787 -0.000000253 7 7 0.000006037 -0.000002250 0.000000390 8 7 -0.000001277 0.000001052 -0.000000092 9 7 -0.000003303 -0.000006298 -0.000002761 10 6 0.000004853 -0.000003426 -0.000000609 11 6 0.000005131 -0.000001046 0.000000540 12 6 0.000002578 0.000000572 0.000000637 13 6 -0.000000086 0.000000877 0.000000329 14 6 -0.000000663 0.000002636 0.000000643 15 6 -0.000003099 0.000002793 0.000000409 16 6 -0.000000513 0.000002225 0.000000889 17 6 -0.000000495 0.000002917 0.000000944 18 6 -0.000001010 0.000001204 0.000000113 19 6 -0.000002884 -0.000004993 -0.000002304 20 6 -0.000001490 -0.000000461 -0.000000477 21 6 -0.000000965 -0.000000445 -0.000000110 22 6 -0.000001421 -0.000001937 -0.000000948 23 6 -0.000002338 -0.000003546 -0.000001523 24 6 -0.000002953 -0.000003504 -0.000001679 25 6 -0.000002294 -0.000002090 -0.000001209 26 6 0.000000347 0.000000804 0.000000405 27 6 -0.000000754 -0.000000450 -0.000000162 28 6 -0.000000835 -0.000000066 -0.000000327 29 6 0.000000353 0.000001181 0.000000490 30 6 0.000001322 0.000002488 0.000001209 31 6 0.000001321 0.000002365 0.000000872 32 1 0.000005154 -0.000005178 -0.000000822 33 1 0.000005404 0.000000945 0.000001234 34 1 -0.000001058 -0.000000925 -0.000000513 35 1 -0.000000006 0.000003767 0.000001302 36 1 -0.000000147 0.000003462 0.000001185 37 1 -0.000000204 0.000000758 0.000000242 38 1 -0.000001044 -0.000001872 -0.000000832 39 1 -0.000003655 -0.000004758 -0.000002303 40 1 -0.000002841 -0.000002066 -0.000001213 41 1 -0.000001566 -0.000001517 -0.000000763 42 1 0.000000276 0.000001326 0.000000513 43 1 0.000002187 0.000003631 0.000001633 44 1 0.000003260 0.000001848 0.000001219 45 1 0.000002387 -0.000000035 0.000000364 46 1 -0.000003780 0.000001505 -0.000000162 47 1 -0.000003742 0.000004074 0.000000712 48 1 -0.000003076 0.000002917 0.000000414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006298 RMS 0.000002237 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 0.000000074 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= 4.55D-13 DEPred=-2.56D-11 R=-1.78D-02 Trust test=-1.78D-02 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-1.08337102D-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= 2.11052730D-03 Quartic linear search produced a step of -0.47410. Iteration 1 RMS(Cart)= 0.00001733 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 -0.00000 -0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 -0.00000 0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65388 R6 1.83695 -0.00000 -0.00000 0.00000 -0.00000 1.83695 R7 2.54841 -0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 -0.00000 -0.00000 0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 -0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 -0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 -0.00000 -0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 -0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 -0.00000 -0.00000 0.00000 -0.00000 2.19069 R16 2.03591 0.00000 0.00000 -0.00000 0.00000 2.03591 R17 2.03574 0.00000 -0.00000 0.00000 0.00000 2.03574 R18 2.92489 -0.00000 -0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 -0.00000 -0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 -0.00000 -0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 -0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 -0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 -0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 0.00000 -0.00000 0.00000 -0.00000 2.03352 R31 2.77055 0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 -0.00000 -0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 -0.00000 -0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 0.00000 -0.00000 0.00000 -0.00000 2.04219 R37 2.64295 -0.00000 0.00000 -0.00000 0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 -0.00000 -0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 0.00000 0.00000 -0.00000 0.00000 2.04143 R42 2.04029 -0.00000 -0.00000 0.00000 -0.00000 2.04029 R43 2.62865 -0.00000 -0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 0.00000 -0.00000 0.00000 -0.00000 2.03735 R47 2.61198 -0.00000 -0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 -0.00000 -0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 -0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 -0.00000 -0.00000 0.00000 -0.00000 1.56190 A2 1.85596 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.604414D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901834 8.101484 6.704205 2 9 0 -1.704629 11.027356 3.033238 3 9 0 2.317935 9.179447 -0.077765 4 8 0 1.178730 8.316911 4.486454 5 7 0 1.080387 11.284865 4.982750 6 7 0 2.362977 11.070294 5.339867 7 7 0 2.165357 13.019820 4.214706 8 7 0 -0.479053 7.325822 6.511560 9 7 0 3.573584 4.012750 12.031488 10 6 0 2.969487 12.137824 4.858361 11 6 0 0.983815 12.443678 4.310760 12 6 0 0.046619 10.313049 5.239231 13 6 0 0.063800 9.133622 4.237089 14 6 0 -1.256562 8.316969 4.394167 15 6 0 -1.258378 7.086937 3.485870 16 6 0 -1.425891 7.893479 5.822666 17 6 0 -2.170077 7.374669 8.070932 18 6 0 -0.876429 7.028215 7.795200 19 6 0 2.818872 4.523971 11.315283 20 6 0 0.069651 6.386334 8.713029 21 6 0 -0.205980 6.278606 10.080091 22 6 0 0.689051 5.667160 10.935963 23 6 0 1.889058 5.153205 10.434082 24 6 0 2.177845 5.258745 9.070985 25 6 0 1.273017 5.869912 8.223211 26 6 0 0.190199 9.631058 2.809690 27 6 0 1.219921 9.176785 1.992227 28 6 0 1.314267 9.633882 0.690924 29 6 0 0.417210 10.536734 0.151824 30 6 0 -0.612057 11.000281 0.959347 31 6 0 -0.703513 10.541395 2.257949 32 1 0 4.029038 12.287963 4.982877 33 1 0 0.047240 12.817220 3.931559 34 1 0 1.001547 7.861363 5.326695 35 1 0 -2.084778 8.971387 4.123432 36 1 0 -2.727148 7.231306 8.980377 37 1 0 -1.121308 6.686818 10.484322 38 1 0 0.469775 5.590358 11.990852 39 1 0 3.104848 4.860906 8.684472 40 1 0 1.489996 5.946554 7.168343 41 1 0 1.939331 8.473085 2.379001 42 1 0 0.526715 10.869001 -0.869542 43 1 0 -1.338840 11.711815 0.596613 44 1 0 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6.239962 9.476325 4.995079 5.949119 18 C 2.538590 6.273382 8.764436 4.102709 5.464255 19 C 8.172339 11.460730 12.317708 7.981815 9.425126 20 C 3.975781 7.546335 9.493909 4.777145 6.239565 21 C 4.689043 8.628714 10.861264 6.112355 7.259494 22 C 6.060377 9.844514 11.674400 6.989788 8.194663 23 C 6.749591 10.109042 11.264701 6.774060 8.244285 24 C 6.283785 9.208955 9.954454 5.600762 7.364252 25 C 4.971586 7.899457 8.997282 4.467667 6.313431 26 C 5.202645 2.364317 3.615052 2.348555 2.872230 27 C 6.351998 3.614043 2.343183 2.638607 3.661516 28 C 7.502220 4.067178 1.343407 4.019805 4.604369 29 C 7.738229 3.611850 2.346847 4.929152 4.933290 30 C 6.830044 2.344243 3.602206 4.779945 4.374143 31 C 5.527656 1.356269 4.054578 3.668433 3.340597 32 H 8.278077 6.185883 6.180683 4.913241 3.114602 33 H 6.214722 2.660759 5.870616 4.673431 2.126148 34 H 4.146273 4.754666 5.716504 0.972072 3.441640 35 H 2.843361 2.357975 6.089107 3.348225 4.013587 36 H 2.443089 7.129096 10.549789 6.052253 6.849065 37 H 4.411444 8.642869 11.384167 6.627352 7.500453 38 H 6.754417 10.701768 12.725909 8.015778 9.050622 39 H 7.106548 9.648451 9.800297 5.768644 7.685599 40 H 4.913992 7.288297 7.977667 3.592772 5.782920 41 H 6.502488 4.497863 2.584180 2.245943 3.927264 42 H 8.762177 4.498407 2.586498 5.968666 5.893116 43 H 7.264993 2.557231 4.498852 5.744074 5.027240 44 H 3.697158 2.322664 6.407237 3.345403 2.051715 45 H 3.622445 3.890769 6.706719 2.571385 2.056593 46 H 4.225125 4.805215 5.411464 2.564165 5.211197 47 H 3.539556 4.577296 6.402702 3.901768 5.932277 48 H 4.648276 3.725635 4.679559 3.268535 5.181230 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844694 6.685062 0.000000 9 N 9.800627 12.008850 7.607228 0.000000 10 C 1.318834 1.356036 6.146613 10.855206 0.000000 11 C 2.201665 1.318032 5.759856 11.721650 2.082381 12 C 2.439070 3.586825 3.289176 9.913022 3.466703 13 C 3.202036 4.418097 2.955680 9.964666 4.225427 14 C 4.645020 5.818810 2.463786 10.009259 5.716109 15 C 5.693738 6.888560 3.133562 10.287180 6.728301 16 C 4.967974 6.462351 1.301272 8.865904 6.185766 17 C 6.454838 8.095320 2.300781 7.744555 7.708656 18 C 5.732436 7.613917 1.376304 6.844105 7.037344 19 C 8.875121 11.091651 6.465480 1.159261 9.984252 20 C 6.211042 8.284324 2.455642 5.378068 7.506474 21 C 7.213150 9.244995 3.729027 4.819456 8.466433 22 C 7.956895 10.070570 4.867337 3.501110 9.165540 23 C 7.822248 10.031979 5.070937 2.586497 9.002272 24 C 6.908663 9.155211 4.228779 3.502166 8.105222 25 C 6.045301 8.245336 2.849416 4.821269 7.313478 26 C 3.632377 4.166417 4.412012 11.316105 4.266776 27 C 4.012312 4.538962 5.170778 11.532291 4.476992 28 C 4.977524 4.960440 6.513289 12.857295 5.135855 29 C 5.566550 5.072351 7.180492 13.915871 5.588300 30 C 5.295723 4.731800 6.659310 13.745453 5.415143 31 C 4.379648 4.266369 5.336993 12.507551 4.775108 32 H 2.094259 2.144530 6.876234 10.879775 1.077355 33 H 3.224549 2.146541 6.090061 12.472475 3.140075 34 H 3.485815 5.403763 1.970503 8.147480 4.730777 35 H 5.066325 5.870417 3.315025 10.915241 6.009330 36 H 7.341696 8.952939 3.340348 7.705037 8.574181 37 H 7.603980 9.498272 4.074759 5.620175 8.837393 38 H 8.823237 10.887624 5.825355 3.481971 9.999515 39 H 7.091773 9.350364 4.862273 3.484480 8.222589 40 H 5.509821 7.694880 2.492167 5.633037 6.771760 41 H 3.961275 4.908533 4.923701 10.758061 4.542990 42 H 6.478359 5.758537 8.249021 14.924080 6.354992 43 H 6.050905 5.203929 7.413687 14.634339 6.075003 44 H 3.282402 3.901272 3.764695 10.637453 4.106548 45 H 2.613197 4.194675 2.693781 8.933695 3.810656 46 H 5.622786 7.070272 2.925498 9.532115 6.709257 47 H 6.653954 7.842346 3.442647 10.483797 7.719863 48 H 5.885558 6.796038 4.133427 11.228551 6.765423 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436324 1.547783 0.000000 14 C 4.696379 2.529180 1.560433 0.000000 15 C 5.865368 3.896805 2.549785 1.529047 0.000000 16 C 5.366270 2.891886 2.504234 1.499542 2.477738 17 C 7.055549 4.643958 4.773098 3.903977 4.683671 18 C 6.702915 4.263230 4.239920 3.656831 4.326622 19 C 10.730914 8.838395 8.884826 8.882445 9.191979 20 C 7.543677 5.242794 5.251824 4.913120 5.438538 21 C 8.526951 6.306699 6.508806 6.130935 6.726417 22 C 9.481634 7.379008 7.568501 7.321338 7.830207 23 C 9.563761 7.550169 7.588017 7.508988 7.869138 24 C 8.701075 6.691073 6.546022 6.559002 6.807601 25 C 7.655410 5.490871 5.291803 5.200811 5.507405 26 C 3.285402 2.527528 1.516868 2.516052 3.004687 27 C 4.012970 3.634662 2.525448 3.555499 3.569370 28 C 4.594275 4.770251 3.793312 4.696534 4.573527 29 C 4.610230 5.105789 4.333937 5.072114 5.081786 30 C 3.982734 4.384467 3.832074 4.406080 4.702691 31 C 3.267995 3.082675 2.547075 3.133268 3.707957 32 H 3.122398 4.452602 5.121443 6.637239 7.566271 33 H 1.077265 2.825045 3.696284 4.708097 5.894016 34 H 4.693618 2.632548 1.919702 2.485205 3.015897 35 H 4.637689 2.754618 2.157690 1.089726 2.154199 36 H 7.921198 5.584541 5.822969 4.937065 5.689265 37 H 8.699761 6.482637 6.813167 6.306003 7.011221 38 H 10.306117 8.250289 8.534657 8.253743 8.806872 39 H 9.007028 7.137809 6.876284 7.026591 7.142718 40 H 7.115800 4.987093 4.558913 4.567111 4.734411 41 H 4.517777 3.892139 2.721474 3.781402 3.656762 42 H 5.433607 6.152779 5.413272 6.115520 6.038226 43 H 4.441311 5.042811 4.676275 5.094425 5.453785 44 H 2.642313 1.086435 2.182589 2.664604 4.135036 45 H 3.274046 1.087406 2.157157 2.844983 4.211323 46 H 6.178745 4.173371 2.770777 2.157402 1.088295 47 H 6.753103 4.686827 3.498804 2.163998 1.088418 48 H 5.816563 4.236164 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598629 5.684846 0.000000 20 C 3.586408 2.530904 1.466113 4.218808 0.000000 21 C 4.713985 3.015916 2.496426 3.708662 1.398726 22 C 5.964501 4.393018 3.763986 2.446815 2.417086 23 C 6.305802 5.195763 4.257614 1.427237 2.791572 24 C 5.520897 4.937780 3.753298 2.446974 2.417452 25 C 4.140234 3.760635 2.478906 3.709735 1.398107 26 C 3.835226 6.192161 5.724317 10.263400 6.737371 27 C 4.829023 7.189601 6.533417 10.541570 7.367422 28 C 6.072253 8.468129 7.877778 11.884950 8.743558 29 C 6.522444 8.910947 8.509078 12.905197 9.520548 30 C 5.828072 8.133089 7.910505 12.686973 9.048360 31 C 4.498945 6.780099 6.559992 11.430306 7.715593 32 H 7.054997 8.491500 7.722546 10.091750 8.026207 33 H 5.476279 7.188343 7.020931 11.444619 8.013691 34 H 2.477796 4.222192 3.211611 7.092534 3.809382 35 H 2.117408 4.259054 4.326420 9.774867 5.691086 36 H 3.478919 1.076091 2.207045 6.598468 2.933860 37 H 4.824918 2.719836 2.721745 4.570932 2.155494 38 H 6.851600 5.051570 4.634997 2.666802 3.396734 39 H 6.157436 5.875395 4.619372 2.667672 3.397083 40 H 3.755497 4.031168 2.676361 4.581131 2.144024 41 H 4.849690 7.105760 6.273067 9.809497 6.926048 42 H 7.579714 9.970713 9.581138 13.927790 10.589092 43 H 6.472936 8.681430 8.600557 13.558818 9.809220 44 H 3.045687 4.663144 4.600426 9.538710 5.745197 45 H 2.629418 3.927513 3.453223 7.856569 4.313498 46 H 2.745255 4.784266 4.142022 8.473440 5.015589 47 H 2.699373 4.527249 4.395819 9.380047 5.560167 48 H 3.427709 5.714060 5.375584 10.150988 6.475625 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015898 9.055256 9.003813 7.891240 6.680189 27 C 8.708971 9.622354 9.375599 8.147237 7.054317 28 C 10.085905 11.003936 10.739459 9.492787 8.420482 29 C 10.820836 11.835721 11.699297 10.512299 9.362634 30 C 10.278477 11.387183 11.411156 10.322183 9.090540 31 C 8.922153 10.050141 10.129323 9.089889 7.830312 32 H 8.945911 9.509457 9.230380 8.339631 7.699792 33 H 8.978977 10.029803 10.218230 9.385293 8.257475 34 H 5.153446 6.031257 5.848691 4.709246 3.525532 35 H 6.801672 8.063661 8.378198 7.512120 6.140206 36 H 2.910893 4.235715 5.266984 5.287548 4.292786 37 H 1.080678 2.126284 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862539 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861934 3.384332 2.136881 1.079676 41 H 8.290047 9.091645 8.712546 7.427753 6.432362 42 H 11.895504 12.901762 12.739632 11.533225 10.403173 43 H 10.988152 12.147113 12.256039 11.217137 9.955633 44 H 6.706021 7.876838 8.209128 7.450300 6.202399 45 H 5.305779 6.352943 6.569282 5.800843 4.634887 46 H 6.365125 7.340214 7.212997 6.060418 4.840747 47 H 6.750593 7.895011 8.042814 7.080912 5.780454 48 H 7.781872 8.869201 8.853056 7.736134 6.466566 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385750 1.380329 32 H 5.149618 5.149228 5.730181 6.281017 6.275881 33 H 3.380926 4.288235 4.716006 4.429886 3.545418 34 H 3.182047 3.591198 4.972926 5.854772 5.615181 35 H 2.708617 3.937672 4.875912 4.948123 4.036924 36 H 7.235130 8.258237 9.529976 9.937615 9.111296 37 H 8.323976 9.154068 10.513223 11.133257 10.468546 38 H 10.034897 10.648835 12.031277 12.830899 12.334170 39 H 8.109413 8.183269 9.480732 10.594550 10.544423 40 H 5.853452 6.107333 7.455483 8.452938 8.277102 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371301 2.159251 1.079847 44 H 2.896233 4.194361 5.172796 5.233395 4.260443 45 H 3.444035 4.433391 5.669202 6.124976 5.452127 46 H 3.360006 3.612952 4.718065 5.485961 5.324533 47 H 3.996496 4.612451 5.524011 5.913600 5.448415 48 H 2.664220 3.039707 3.796372 4.215550 3.950413 31 32 33 34 35 31 C 0.000000 32 H 5.733478 0.000000 33 H 2.923009 4.152120 0.000000 34 H 4.416674 5.373890 5.236185 0.000000 35 H 2.802293 7.008357 4.401449 3.493623 0.000000 36 H 7.761626 9.337870 8.024352 5.258282 5.199081 37 H 9.094259 9.389610 9.049091 5.699753 6.827039 38 H 10.982659 10.326567 10.833203 7.060540 8.936073 39 H 9.384656 8.349676 9.759205 4.970038 8.039363 40 H 7.073615 7.171921 7.730742 2.701248 5.585706 41 H 3.358152 5.069550 4.986176 3.153180 4.414159 42 H 3.376682 6.966385 5.203463 6.903964 5.945639 43 H 2.129215 6.955959 3.776904 6.532769 4.528225 44 H 2.969388 5.152375 2.546131 3.532450 2.452457 45 H 4.131318 4.677436 3.708981 2.391554 3.254603 46 H 4.352976 7.437636 6.384550 2.558639 3.053945 47 H 4.501068 8.581888 6.690657 3.844829 2.509811 48 H 3.199778 7.601565 5.768434 3.657281 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266504 0.000000 38 H 4.687855 2.450184 0.000000 39 H 6.302264 4.943057 4.290438 0.000000 40 H 4.766378 4.285162 4.942096 2.466784 0.000000 41 H 8.179010 8.846157 10.141863 7.359703 5.433513 42 H 10.992787 12.211342 13.901692 11.576837 9.474492 43 H 9.606761 11.093453 13.060322 11.493249 9.188481 44 H 5.523659 6.713974 8.682904 7.990053 5.784134 45 H 4.824691 5.494356 7.201950 6.325365 4.279421 46 H 5.801821 6.805603 8.361156 6.284880 3.967154 47 H 5.430317 6.940099 8.820114 7.494040 5.126210 48 H 6.718578 8.074009 9.858513 7.989529 5.623286 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653855 6.242867 4.712690 0.000000 45 H 4.477376 7.181869 6.118685 1.767529 0.000000 46 H 3.373989 6.437834 6.188010 4.650857 4.329035 47 H 4.722757 6.817271 6.074884 4.768517 4.904860 48 H 3.317559 5.104882 4.705941 4.427622 4.775498 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390045 0.0703933 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4046783592 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3648332057 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000021 0.000014 -0.000019 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000022 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 592. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 2941 2489. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 592. Iteration 1 A^-1*A deviation from orthogonality is 4.20D-15 for 1365 9. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000042 0.000004315 0.000001460 2 9 0.000002415 0.000003530 0.000001624 3 9 -0.000001769 -0.000001427 -0.000000798 4 8 -0.000000754 -0.000000960 -0.000000445 5 7 0.000003795 -0.000000861 0.000000351 6 7 0.000003569 -0.000002871 -0.000000327 7 7 0.000005764 -0.000002242 0.000000221 8 7 -0.000001238 0.000000888 0.000000107 9 7 -0.000003253 -0.000006304 -0.000002731 10 6 0.000004879 -0.000003715 -0.000000323 11 6 0.000005008 -0.000000704 0.000000656 12 6 0.000002489 0.000000492 0.000000604 13 6 0.000000232 0.000000682 0.000000274 14 6 -0.000000802 0.000002572 0.000000717 15 6 -0.000003033 0.000002771 0.000000407 16 6 -0.000000683 0.000002414 0.000000731 17 6 -0.000000336 0.000002936 0.000000940 18 6 -0.000000957 0.000001111 0.000000177 19 6 -0.000002802 -0.000005094 -0.000002166 20 6 -0.000001490 -0.000000441 -0.000000413 21 6 -0.000000989 -0.000000409 -0.000000361 22 6 -0.000001487 -0.000001877 -0.000000877 23 6 -0.000002390 -0.000003494 -0.000001631 24 6 -0.000002907 -0.000003541 -0.000001803 25 6 -0.000002462 -0.000002003 -0.000001135 26 6 0.000000330 0.000000863 0.000000323 27 6 -0.000000772 -0.000000388 -0.000000252 28 6 -0.000000707 -0.000000214 -0.000000192 29 6 0.000000290 0.000001240 0.000000465 30 6 0.000001321 0.000002520 0.000001107 31 6 0.000001296 0.000002316 0.000001030 32 1 0.000005176 -0.000005163 -0.000000843 33 1 0.000005421 0.000000818 0.000001240 34 1 -0.000001023 -0.000000911 -0.000000508 35 1 -0.000000001 0.000003800 0.000001296 36 1 -0.000000136 0.000003487 0.000001177 37 1 -0.000000178 0.000000785 0.000000240 38 1 -0.000001017 -0.000001872 -0.000000793 39 1 -0.000003654 -0.000004780 -0.000002280 40 1 -0.000002852 -0.000002086 -0.000001203 41 1 -0.000001586 -0.000001505 -0.000000799 42 1 0.000000273 0.000001341 0.000000490 43 1 0.000002194 0.000003635 0.000001627 44 1 0.000003180 0.000001844 0.000001203 45 1 0.000002370 -0.000000017 0.000000414 46 1 -0.000003811 0.000001503 -0.000000169 47 1 -0.000003770 0.000004059 0.000000712 48 1 -0.000003100 0.000002955 0.000000454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006304 RMS 0.000002235 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 0.000000022 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= -4.00D-11 DEPred=-2.60D-11 R= 1.54D+00 Trust test= 1.54D+00 RLast= 5.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-1.13364057D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052728D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001807 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 -0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65388 R6 1.83695 -0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 -0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 -0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 -0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 -0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 -0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 -0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 -0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 -0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 -0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 -0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 -0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 -0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85596 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -0.01043 D103 -0.00195 -0.00000 0.00000 0.00000 0.00000 -0.00195 D104 3.13706 0.00000 0.00000 0.00000 0.00000 3.13706 D105 0.02911 0.00000 0.00000 0.00000 0.00000 0.02911 D106 -3.13400 0.00000 0.00000 0.00000 0.00000 -3.13400 D107 -3.11849 -0.00000 0.00000 -0.00000 -0.00000 -3.11849 D108 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D109 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D110 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D111 0.00276 -0.00000 0.00000 0.00000 0.00000 0.00276 D112 -3.14010 -0.00000 0.00000 0.00000 0.00000 -3.14010 D113 -3.13831 -0.00000 0.00000 -0.00000 -0.00000 -3.13831 D114 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00169 D115 0.00455 -0.00000 0.00000 -0.00000 -0.00000 0.00455 D116 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D117 -0.00481 -0.00000 0.00000 0.00000 0.00000 -0.00481 D118 3.13356 0.00000 0.00000 0.00000 0.00000 3.13356 D119 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12212 0.00000 0.00000 -0.00000 -0.00000 3.12212 D122 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D123 -0.01631 0.00000 0.00000 -0.00000 -0.00000 -0.01631 D124 -3.13658 0.00000 0.00000 0.00000 0.00000 -3.13658 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 0.000018 0.000004 NO Predicted change in Energy=-5.620125D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901837 8.101482 6.704205 2 9 0 -1.704626 11.027362 3.033241 3 9 0 2.317923 9.179438 -0.077771 4 8 0 1.178728 8.316910 4.486452 5 7 0 1.080395 11.284862 4.982749 6 7 0 2.362983 11.070287 5.339871 7 7 0 2.165374 13.019809 4.214702 8 7 0 -0.479054 7.325826 6.511562 9 7 0 3.573588 4.012761 12.031491 10 6 0 2.969499 12.137813 4.858362 11 6 0 0.983829 12.443672 4.310755 12 6 0 0.046622 10.313050 5.239231 13 6 0 0.063798 9.133623 4.237089 14 6 0 -1.256564 8.316972 4.394169 15 6 0 -1.258385 7.086941 3.485871 16 6 0 -1.425892 7.893482 5.822668 17 6 0 -2.170080 7.374665 8.070931 18 6 0 -0.876431 7.028214 7.795201 19 6 0 2.818876 4.523980 11.315286 20 6 0 0.069650 6.386335 8.713030 21 6 0 -0.205995 6.278577 10.080086 22 6 0 0.689037 5.667134 10.935959 23 6 0 1.889060 5.153210 10.434084 24 6 0 2.177861 5.258779 9.070992 25 6 0 1.273031 5.869944 8.223218 26 6 0 0.190197 9.631058 2.809689 27 6 0 1.219915 9.176781 1.992224 28 6 0 1.314259 9.633877 0.690920 29 6 0 0.417204 10.536731 0.151822 30 6 0 -0.612060 11.000282 0.959347 31 6 0 -0.703514 10.541398 2.257949 32 1 0 4.029050 12.287948 4.982880 33 1 0 0.047257 12.817218 3.931550 34 1 0 1.001545 7.861362 5.326694 35 1 0 -2.084780 8.971393 4.123435 36 1 0 -2.727151 7.231301 8.980376 37 1 0 -1.121337 6.686763 10.484314 38 1 0 0.469748 5.590308 11.990844 39 1 0 3.104877 4.860966 8.684483 40 1 0 1.490023 5.946608 7.168355 41 1 0 1.939323 8.473079 2.378997 42 1 0 0.526708 10.868997 -0.869545 43 1 0 -1.338841 11.711818 0.596614 44 1 0 -0.907937 10.830797 5.206122 45 1 0 0.197120 9.919351 6.241629 46 1 0 -0.406007 6.452280 3.720480 47 1 0 -2.172323 6.512832 3.626477 48 1 0 -1.194023 7.384735 2.440864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844592 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649285 4.215698 4.782661 0.000000 5 N 5.381031 3.409286 5.618999 3.010767 0.000000 6 N 6.196252 4.676305 5.738308 3.116387 1.348558 7 N 7.487603 4.510277 5.761688 4.812960 2.185662 8 N 2.551202 5.225142 7.394475 2.798492 4.521406 9 N 9.328920 12.571105 13.225183 9.010476 10.429968 10 C 7.360142 5.139223 5.791540 4.236092 2.076466 11 C 6.299335 3.296326 5.629759 4.135096 1.343035 12 C 3.966182 2.905771 5.891892 2.415143 1.441834 13 C 3.993366 2.857066 4.868387 1.404375 2.493453 14 C 2.844227 3.065795 5.789564 2.437040 3.823110 15 C 3.753385 3.991356 5.465169 2.907491 5.033197 16 C 1.731700 4.204736 7.105281 2.957839 4.299814 17 C 1.712212 6.239966 9.476325 4.995081 5.949126 18 C 2.538591 6.273385 8.764437 4.102711 5.464257 19 C 8.172340 11.460730 12.317710 7.981816 9.425119 20 C 3.975781 7.546336 9.493910 4.777147 6.239564 21 C 4.689042 8.628725 10.861272 6.112365 7.259513 22 C 6.060377 9.844523 11.674408 6.989797 8.194677 23 C 6.749592 10.109042 11.264703 6.774061 8.244279 24 C 6.283786 9.208947 9.954448 5.600753 7.364226 25 C 4.971588 7.899448 8.997276 4.467657 6.313405 26 C 5.202647 2.364317 3.615052 2.348556 2.872231 27 C 6.351998 3.614043 2.343183 2.638607 3.661517 28 C 7.502220 4.067178 1.343407 4.019805 4.604371 29 C 7.738230 3.611850 2.346847 4.929152 4.933293 30 C 6.830046 2.344243 3.602206 4.779945 4.374146 31 C 5.527659 1.356269 4.054578 3.668434 3.340600 32 H 8.278082 6.185888 6.180694 4.913239 3.114602 33 H 6.214735 2.660759 5.870607 4.673426 2.126149 34 H 4.146274 4.754666 5.716503 0.972072 3.441637 35 H 2.843361 2.357976 6.089106 3.348225 4.013588 36 H 2.443089 7.129100 10.549789 6.052256 6.849072 37 H 4.411443 8.642889 11.384181 6.627370 7.500490 38 H 6.754416 10.701781 12.725921 8.015792 9.050648 39 H 7.106550 9.648436 9.800286 5.768628 7.685558 40 H 4.913995 7.288279 7.977653 3.592748 5.782873 41 H 6.502488 4.497863 2.584180 2.245943 3.927264 42 H 8.762178 4.498407 2.586498 5.968667 5.893120 43 H 7.264995 2.557231 4.498852 5.744075 5.027244 44 H 3.697168 2.322664 6.407237 3.345404 2.051715 45 H 3.622452 3.890769 6.706720 2.571385 2.056593 46 H 4.225122 4.805215 5.411460 2.564165 5.211196 47 H 3.539549 4.577298 6.402699 3.901768 5.932277 48 H 4.648273 3.725636 4.679556 3.268536 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844690 6.685058 0.000000 9 N 9.800614 12.008838 7.607229 0.000000 10 C 1.318834 1.356036 6.146609 10.855191 0.000000 11 C 2.201665 1.318032 5.759854 11.721642 2.082381 12 C 2.439070 3.586825 3.289174 9.913018 3.466702 13 C 3.202038 4.418095 2.955680 9.964666 4.225427 14 C 4.645020 5.818809 2.463786 10.009260 5.716109 15 C 5.693739 6.888559 3.133564 10.287184 6.728301 16 C 4.967973 6.462351 1.301272 8.865905 6.185766 17 C 6.454841 8.095327 2.300780 7.744556 7.708661 18 C 5.732434 7.613919 1.376304 6.844106 7.037343 19 C 8.875109 11.091640 6.465481 1.159261 9.984238 20 C 6.211037 8.284322 2.455642 5.378069 7.506469 21 C 7.213167 9.245017 3.729029 4.819456 8.466452 22 C 7.956907 10.070586 4.867339 3.501111 9.165554 23 C 7.822238 10.031971 5.070937 2.586498 9.002261 24 C 6.908629 9.155179 4.228778 3.502167 8.105186 25 C 6.045267 8.245305 2.849415 4.821269 7.313443 26 C 3.632383 4.166416 4.412012 11.316105 4.266779 27 C 4.012319 4.538961 5.170778 11.532293 4.476996 28 C 4.977533 4.960440 6.513289 12.857296 5.135862 29 C 5.566560 5.072353 7.180493 13.915872 5.588308 30 C 5.295731 4.731803 6.659310 13.745453 5.415151 31 C 4.379654 4.266371 5.336994 12.507551 4.775114 32 H 2.094259 2.144530 6.876228 10.879756 1.077355 33 H 3.224550 2.146541 6.090061 12.472470 3.140075 34 H 3.485812 5.403758 1.970503 8.147481 4.730772 35 H 5.066327 5.870418 3.315025 10.915242 6.009332 36 H 7.341700 8.952948 3.340348 7.705038 8.574187 37 H 7.604016 9.498315 4.074763 5.620174 8.837433 38 H 8.823262 10.887655 5.825357 3.481972 9.999544 39 H 7.091721 9.350312 4.862271 3.484480 8.222532 40 H 5.509764 7.694825 2.492164 5.633037 6.771701 41 H 3.961282 4.908530 4.923701 10.758063 4.542993 42 H 6.478369 5.758540 8.249021 14.924081 6.355001 43 H 6.050913 5.203934 7.413688 14.634338 6.075011 44 H 3.282402 3.901273 3.764696 10.637450 4.106548 45 H 2.613195 4.194676 2.693778 8.933692 3.810655 46 H 5.622786 7.070269 2.925501 9.532121 6.709255 47 H 6.653954 7.842345 3.442649 10.483802 7.719863 48 H 5.885561 6.796037 4.133429 11.228555 6.765424 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436321 1.547783 0.000000 14 C 4.696378 2.529180 1.560433 0.000000 15 C 5.865366 3.896805 2.549785 1.529047 0.000000 16 C 5.366271 2.891887 2.504235 1.499542 2.477738 17 C 7.055558 4.643965 4.773101 3.903977 4.683668 18 C 6.702918 4.263233 4.239922 3.656831 4.326622 19 C 10.730907 8.838392 8.884826 8.882447 9.191983 20 C 7.543678 5.242795 5.251825 4.913121 5.438539 21 C 8.526972 6.306716 6.508817 6.130938 6.726414 22 C 9.481651 7.379021 7.568509 7.321340 7.830205 23 C 9.563756 7.550167 7.588018 7.508989 7.869141 24 C 8.701049 6.691056 6.546014 6.559001 6.807609 25 C 7.655384 5.490852 5.291793 5.200809 5.507414 26 C 3.285399 2.527529 1.516868 2.516052 3.004686 27 C 4.012966 3.634663 2.525448 3.555498 3.569368 28 C 4.594271 4.770252 3.793312 4.696533 4.573525 29 C 4.610228 5.105790 4.333937 5.072114 5.081785 30 C 3.982734 4.384468 3.832074 4.406080 4.702691 31 C 3.267994 3.082676 2.547075 3.133268 3.707957 32 H 3.122399 4.452602 5.121444 6.637239 7.566272 33 H 1.077265 2.825045 3.696281 4.708096 5.894013 34 H 4.693613 2.632547 1.919702 2.485204 3.015897 35 H 4.637690 2.754618 2.157689 1.089726 2.154199 36 H 7.921209 5.584547 5.822972 4.937064 5.689262 37 H 8.699802 6.482668 6.813185 6.306008 7.011214 38 H 10.306146 8.250310 8.534670 8.253746 8.806868 39 H 9.006985 7.137780 6.876269 7.026588 7.142730 40 H 7.115753 4.987057 4.558892 4.567108 4.734426 41 H 4.517772 3.892139 2.721474 3.781400 3.656759 42 H 5.433605 6.152780 5.413272 6.115519 6.038224 43 H 4.441312 5.042812 4.676275 5.094426 5.453785 44 H 2.642315 1.086435 2.182589 2.664605 4.135037 45 H 3.274047 1.087406 2.157156 2.844982 4.211322 46 H 6.178741 4.173371 2.770777 2.157402 1.088295 47 H 6.753102 4.686827 3.498804 2.163998 1.088418 48 H 5.816560 4.236165 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598630 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713987 3.015915 2.496426 3.708662 1.398727 22 C 5.964503 4.393017 3.763986 2.446815 2.417087 23 C 6.305803 5.195764 4.257615 1.427237 2.791573 24 C 5.520897 4.937781 3.753298 2.446975 2.417452 25 C 4.140233 3.760637 2.478907 3.709735 1.398107 26 C 3.835226 6.192164 5.724318 10.263400 6.737373 27 C 4.829023 7.189602 6.533418 10.541571 7.367424 28 C 6.072252 8.468130 7.877779 11.884951 8.743559 29 C 6.522444 8.910948 8.509079 12.905198 9.520549 30 C 5.828073 8.133091 7.910507 12.686973 9.048361 31 C 4.498946 6.780102 6.559994 11.430306 7.715594 32 H 7.054996 8.491503 7.722544 10.091733 8.026200 33 H 5.476283 7.188354 7.020937 11.444615 8.013694 34 H 2.477796 4.222194 3.211613 7.092535 3.809384 35 H 2.117408 4.259054 4.326420 9.774867 5.691086 36 H 3.478919 1.076091 2.207046 6.598470 2.933860 37 H 4.824921 2.719832 2.721746 4.570932 2.155494 38 H 6.851602 5.051568 4.634997 2.666802 3.396735 39 H 6.157435 5.875398 4.619372 2.667673 3.397083 40 H 3.755496 4.031171 2.676362 4.581131 2.144025 41 H 4.849689 7.105760 6.273068 9.809499 6.926049 42 H 7.579714 9.970714 9.581139 13.927792 10.589093 43 H 6.472937 8.681433 8.600559 13.558818 9.809221 44 H 3.045690 4.663152 4.600430 9.538708 5.745199 45 H 2.629418 3.927519 3.453225 7.856566 4.313498 46 H 2.745255 4.784263 4.142022 8.473445 5.015590 47 H 2.699372 4.527243 4.395817 9.380052 5.560167 48 H 3.427709 5.714057 5.375584 10.150992 6.475626 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015908 9.055264 9.003814 7.891232 6.680180 27 C 8.708980 9.622362 9.375600 8.147230 7.054310 28 C 10.085914 11.003944 10.739461 9.492781 8.420475 29 C 10.820845 11.835729 11.699298 10.512292 9.362627 30 C 10.278486 11.387191 11.411157 10.322175 9.090532 31 C 8.922163 10.050150 10.129323 9.089881 7.830303 32 H 8.945929 9.509470 9.230366 8.339590 7.699753 33 H 8.979000 10.029822 10.218228 9.385272 8.257454 34 H 5.153456 6.031265 5.848693 4.709239 3.525522 35 H 6.801675 8.063663 8.378198 7.512118 6.140203 36 H 2.910889 4.235713 5.266985 5.287552 4.292790 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150517 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290055 9.091653 8.712548 7.427747 6.432354 42 H 11.895513 12.901770 12.739633 11.533218 10.403167 43 H 10.988162 12.147121 12.256039 11.217129 9.955625 44 H 6.706039 7.876851 8.209127 7.450285 6.202383 45 H 5.305797 6.352957 6.569279 5.800824 4.634865 46 H 6.365121 7.340212 7.213002 6.060428 4.840757 47 H 6.750584 7.895005 8.042817 7.080924 5.780467 48 H 7.781870 8.869200 8.853060 7.736142 6.466573 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385750 1.380328 32 H 5.149623 5.149235 5.730192 6.281028 6.275891 33 H 3.380920 4.288227 4.715998 4.429879 3.545412 34 H 3.182047 3.591198 4.972926 5.854771 5.615181 35 H 2.708617 3.937671 4.875911 4.948123 4.036924 36 H 7.235132 8.258238 9.529977 9.937616 9.111298 37 H 8.323994 9.154084 10.513238 11.133273 10.468564 38 H 10.034910 10.648847 12.031290 12.830912 12.334183 39 H 8.109399 8.183256 9.480720 10.594537 10.544409 40 H 5.853434 6.107316 7.455468 8.452922 8.277086 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400768 3.862819 3.371302 2.159251 1.079847 44 H 2.896233 4.194361 5.172796 5.233395 4.260443 45 H 3.444035 4.433392 5.669203 6.124977 5.452127 46 H 3.360004 3.612949 4.718062 5.485959 5.324532 47 H 3.996495 4.612449 5.524009 5.913598 5.448414 48 H 2.664219 3.039705 3.796370 4.215548 3.950412 31 32 33 34 35 31 C 0.000000 32 H 5.733485 0.000000 33 H 2.923005 4.152119 0.000000 34 H 4.416674 5.373886 5.236181 0.000000 35 H 2.802294 7.008359 4.401451 3.493622 0.000000 36 H 7.761629 9.337875 8.024366 5.258284 5.199080 37 H 9.094277 9.389650 9.049133 5.699769 6.827044 38 H 10.982672 10.326595 10.833233 7.060552 8.936077 39 H 9.384641 8.349612 9.759168 4.970024 8.039359 40 H 7.073597 7.171858 7.730702 2.701224 5.585702 41 H 3.358152 5.069555 4.986168 3.153180 4.414158 42 H 3.376682 6.966398 5.203456 6.903963 5.945639 43 H 2.129215 6.955970 3.776900 6.532769 4.528225 44 H 2.969388 5.152375 2.546133 3.532450 2.452459 45 H 4.131319 4.677434 3.708983 2.391553 3.254602 46 H 4.352975 7.437634 6.384546 2.558640 3.053945 47 H 4.501068 8.581889 6.690656 3.844828 2.509811 48 H 3.199778 7.601568 5.768431 3.657281 2.478302 36 37 38 39 40 36 H 0.000000 37 H 2.266493 0.000000 38 H 4.687850 2.450183 0.000000 39 H 6.302269 4.943056 4.290438 0.000000 40 H 4.766384 4.285162 4.942096 2.466783 0.000000 41 H 8.179010 8.846171 10.141875 7.359690 5.433496 42 H 10.992788 12.211358 13.901705 11.576824 9.474477 43 H 9.606764 11.093471 13.060335 11.493234 9.188465 44 H 5.523668 6.714006 8.682925 7.990028 5.784105 45 H 4.824697 5.494391 7.201972 6.325333 4.279381 46 H 5.801818 6.805596 8.361152 6.284895 3.967174 47 H 5.430310 6.940083 8.820103 7.494059 5.126234 48 H 6.718575 8.074004 9.858510 7.989539 5.623298 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517984 0.000000 44 H 4.653855 6.242868 4.712690 0.000000 45 H 4.477377 7.181870 6.118686 1.767529 0.000000 46 H 3.373986 6.437832 6.188010 4.650858 4.329034 47 H 4.722755 6.817269 6.074884 4.768519 4.904859 48 H 3.317556 5.104881 4.705941 4.427623 4.775497 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390044 0.0703934 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4045491729 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3647040212 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000018 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 212. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2941 2489. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1213 314. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 A.U. after 3 cycles NFock= 3 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 0.000000086 0.000004265 0.000001467 2 9 0.000002378 0.000003529 0.000001654 3 9 -0.000001752 -0.000001431 -0.000000796 4 8 -0.000000821 -0.000000933 -0.000000496 5 7 0.000003599 -0.000000996 0.000000316 6 7 0.000003582 -0.000002912 -0.000000356 7 7 0.000005875 -0.000002406 0.000000230 8 7 -0.000001123 0.000000855 0.000000041 9 7 -0.000003278 -0.000006287 -0.000002765 10 6 0.000004912 -0.000003444 -0.000000395 11 6 0.000005158 -0.000000512 0.000000792 12 6 0.000002443 0.000000447 0.000000562 13 6 0.000000368 0.000000713 0.000000279 14 6 -0.000000861 0.000002511 0.000000737 15 6 -0.000002998 0.000002767 0.000000406 16 6 -0.000000839 0.000002514 0.000000615 17 6 -0.000000398 0.000002947 0.000000922 18 6 -0.000001113 0.000001164 0.000000260 19 6 -0.000002761 -0.000005133 -0.000002105 20 6 -0.000001450 -0.000000448 -0.000000411 21 6 -0.000000944 -0.000000420 -0.000000239 22 6 -0.000001379 -0.000001902 -0.000000874 23 6 -0.000002528 -0.000003415 -0.000001684 24 6 -0.000002886 -0.000003591 -0.000001733 25 6 -0.000002421 -0.000002062 -0.000001143 26 6 0.000000191 0.000000934 0.000000386 27 6 -0.000000779 -0.000000354 -0.000000280 28 6 -0.000000744 -0.000000160 -0.000000224 29 6 0.000000236 0.000001244 0.000000513 30 6 0.000001391 0.000002470 0.000001074 31 6 0.000001434 0.000002253 0.000001004 32 1 0.000005129 -0.000005181 -0.000000841 33 1 0.000005375 0.000000750 0.000001221 34 1 -0.000000980 -0.000000943 -0.000000461 35 1 -0.000000008 0.000003807 0.000001302 36 1 -0.000000114 0.000003483 0.000001138 37 1 -0.000000182 0.000000838 0.000000235 38 1 -0.000000992 -0.000001847 -0.000000836 39 1 -0.000003679 -0.000004803 -0.000002278 40 1 -0.000002872 -0.000002095 -0.000001244 41 1 -0.000001541 -0.000001543 -0.000000787 42 1 0.000000268 0.000001332 0.000000521 43 1 0.000002199 0.000003628 0.000001628 44 1 0.000003178 0.000001839 0.000001194 45 1 0.000002367 0.000000013 0.000000434 46 1 -0.000003828 0.000001498 -0.000000171 47 1 -0.000003785 0.000004045 0.000000708 48 1 -0.000003113 0.000002971 0.000000479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006287 RMS 0.000002236 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 0.000000034 Search for a local minimum. Step number 124 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 DE= -1.68D-11 DEPred=-5.62D-12 R= 2.99D+00 Trust test= 2.99D+00 RLast= 5.48D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-2.17393748D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052726D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002154 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 -0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 -0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 -0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 -0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 -0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 -0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 -0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 -0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 -0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 -0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85595 0.00000 0.00000 0.00000 0.00000 1.85596 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12652 0.00000 0.00000 0.00000 0.00000 2.12652 A5 2.23828 0.00000 0.00000 -0.00000 -0.00000 2.23828 A6 1.78433 0.00000 0.00000 0.00000 0.00000 1.78433 A7 1.78512 0.00000 0.00000 -0.00000 -0.00000 1.78512 A8 1.95843 -0.00000 0.00000 -0.00000 -0.00000 1.95843 A9 2.01205 -0.00000 0.00000 -0.00000 -0.00000 2.01205 A10 2.12104 -0.00000 0.00000 0.00000 0.00000 2.12104 A11 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A12 1.92748 0.00000 0.00000 0.00000 0.00000 1.92748 A13 2.13866 -0.00000 0.00000 -0.00000 -0.00000 2.13866 A14 2.21698 0.00000 0.00000 0.00000 0.00000 2.21698 A15 1.97194 0.00000 0.00000 0.00000 0.00000 1.97194 A16 1.87898 -0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.88470 -0.00000 0.00000 0.00000 0.00000 1.88470 A18 1.93174 -0.00000 0.00000 -0.00000 -0.00000 1.93174 A19 1.89592 -0.00000 0.00000 0.00000 0.00000 1.89592 A20 1.89888 0.00000 0.00000 -0.00000 -0.00000 1.89888 A21 1.91452 0.00000 0.00000 0.00000 0.00000 1.91452 A22 1.92787 0.00000 0.00000 0.00000 0.00000 1.92787 A23 1.86674 -0.00000 0.00000 0.00000 0.00000 1.86674 A24 1.90099 -0.00000 0.00000 -0.00000 -0.00000 1.90099 A25 1.93940 0.00000 0.00000 -0.00000 -0.00000 1.93940 A26 1.91438 0.00000 0.00000 0.00000 0.00000 1.91438 A27 1.94144 0.00000 0.00000 0.00000 0.00000 1.94144 A28 1.91691 -0.00000 0.00000 -0.00000 -0.00000 1.91691 A29 1.87947 -0.00000 0.00000 -0.00000 -0.00000 1.87947 A30 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A31 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A32 1.89700 0.00000 0.00000 0.00000 0.00000 1.89700 A33 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A34 1.92685 0.00000 0.00000 0.00000 0.00000 1.92685 A35 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A36 1.89886 -0.00000 0.00000 -0.00000 -0.00000 1.89886 A37 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A38 1.89439 0.00000 0.00000 -0.00000 -0.00000 1.89439 A39 1.98566 -0.00000 0.00000 0.00000 0.00000 1.98566 A40 2.14989 0.00000 0.00000 0.00000 0.00000 2.14989 A41 2.14761 0.00000 0.00000 -0.00000 -0.00000 2.14761 A42 1.92937 0.00000 0.00000 -0.00000 -0.00000 1.92937 A43 2.10588 0.00000 0.00000 0.00000 0.00000 2.10589 A44 2.24780 -0.00000 0.00000 -0.00000 -0.00000 2.24779 A45 1.98937 -0.00000 0.00000 0.00000 0.00000 1.98937 A46 2.08545 -0.00000 0.00000 -0.00000 -0.00000 2.08545 A47 2.20833 0.00000 0.00000 -0.00000 -0.00000 2.20833 A48 2.11579 0.00000 0.00000 -0.00000 -0.00000 2.11579 A49 2.09186 0.00000 0.00000 -0.00000 -0.00000 2.09186 A50 2.07553 -0.00000 0.00000 0.00000 0.00000 2.07553 A51 2.10838 0.00000 0.00000 -0.00000 -0.00000 2.10838 A52 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09832 A53 2.07639 0.00000 0.00000 0.00000 0.00000 2.07639 A54 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A55 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A56 2.09266 -0.00000 0.00000 -0.00000 -0.00000 2.09266 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09549 -0.00000 0.00000 -0.00000 -0.00000 2.09549 A59 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A60 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A61 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A62 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A63 2.10810 -0.00000 0.00000 -0.00000 -0.00000 2.10810 A64 2.08179 -0.00000 0.00000 -0.00000 -0.00000 2.08179 A65 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A66 2.10319 0.00000 0.00000 0.00000 0.00000 2.10319 A67 2.13501 -0.00000 0.00000 -0.00000 -0.00000 2.13501 A68 2.04497 -0.00000 0.00000 -0.00000 -0.00000 2.04497 A69 2.08945 -0.00000 0.00000 0.00000 0.00000 2.08945 A70 2.09013 0.00000 0.00000 0.00000 0.00000 2.09013 A71 2.10361 -0.00000 0.00000 -0.00000 -0.00000 2.10361 A72 2.06888 -0.00000 0.00000 0.00000 0.00000 2.06888 A73 2.07449 0.00000 0.00000 0.00000 0.00000 2.07449 A74 2.13982 -0.00000 0.00000 -0.00000 -0.00000 2.13982 A75 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 A76 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A77 2.12099 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-0.00823 D11 -3.13780 -0.00000 0.00000 -0.00000 -0.00000 -3.13780 D12 -3.07232 0.00000 0.00000 0.00000 0.00000 -3.07232 D13 0.08130 -0.00000 0.00000 -0.00000 -0.00000 0.08129 D14 -1.35648 0.00000 0.00000 0.00000 0.00000 -1.35647 D15 2.78833 -0.00000 0.00000 0.00001 0.00001 2.78834 D16 0.74080 0.00000 0.00000 0.00001 0.00001 0.74081 D17 1.69924 0.00000 0.00000 0.00001 0.00001 1.69924 D18 -0.43914 0.00000 0.00000 0.00001 0.00001 -0.43913 D19 -2.48667 0.00000 0.00000 0.00001 0.00001 -2.48666 D20 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D21 3.13065 0.00000 0.00000 0.00000 0.00000 3.13065 D22 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D23 -3.13520 0.00000 0.00000 0.00000 0.00000 -3.13520 D24 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00600 D25 3.13490 0.00000 0.00000 0.00000 0.00000 3.13490 D26 -0.00604 -0.00000 0.00000 -0.00000 -0.00000 -0.00604 D27 -3.13897 -0.00000 0.00000 -0.00000 -0.00000 -3.13898 D28 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D29 -3.13912 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0.00000 -0.01043 D103 -0.00195 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D104 3.13706 -0.00000 0.00000 -0.00000 -0.00000 3.13706 D105 0.02911 -0.00000 0.00000 -0.00000 -0.00000 0.02911 D106 -3.13400 -0.00000 0.00000 -0.00000 -0.00000 -3.13400 D107 -3.11849 -0.00000 0.00000 -0.00000 -0.00000 -3.11849 D108 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D109 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D110 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D111 0.00276 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D112 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D113 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13831 D114 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 D115 0.00455 0.00000 0.00000 0.00000 0.00000 0.00455 D116 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D117 -0.00481 0.00000 0.00000 -0.00000 -0.00000 -0.00481 D118 3.13356 -0.00000 0.00000 -0.00000 -0.00000 3.13355 D119 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12212 0.00000 0.00000 0.00000 0.00000 3.12212 D122 0.00185 -0.00000 0.00000 -0.00000 -0.00000 0.00185 D123 -0.01631 0.00000 0.00000 0.00000 0.00000 -0.01631 D124 -3.13658 -0.00000 0.00000 -0.00000 -0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.214977D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901833 8.101484 6.704204 2 9 0 -1.704630 11.027355 3.033239 3 9 0 2.317936 9.179451 -0.077765 4 8 0 1.178730 8.316911 4.486453 5 7 0 1.080386 11.284864 4.982752 6 7 0 2.362975 11.070293 5.339870 7 7 0 2.165357 13.019820 4.214710 8 7 0 -0.479053 7.325820 6.511558 9 7 0 3.573584 4.012752 12.031489 10 6 0 2.969486 12.137824 4.858365 11 6 0 0.983814 12.443677 4.310763 12 6 0 0.046617 10.313048 5.239231 13 6 0 0.063799 9.133621 4.237089 14 6 0 -1.256562 8.316967 4.394166 15 6 0 -1.258378 7.086936 3.485868 16 6 0 -1.425891 7.893477 5.822665 17 6 0 -2.170076 7.374670 8.070931 18 6 0 -0.876429 7.028214 7.795199 19 6 0 2.818872 4.523972 11.315284 20 6 0 0.069651 6.386335 8.713028 21 6 0 -0.205976 6.278613 10.080091 22 6 0 0.689055 5.667168 10.935964 23 6 0 1.889058 5.153206 10.434082 24 6 0 2.177842 5.258739 9.070984 25 6 0 1.273014 5.869906 8.223210 26 6 0 0.190199 9.631058 2.809689 27 6 0 1.219922 9.176787 1.992227 28 6 0 1.314268 9.633885 0.690924 29 6 0 0.417211 10.536736 0.151825 30 6 0 -0.612057 11.000282 0.959347 31 6 0 -0.703513 10.541395 2.257949 32 1 0 4.029037 12.287962 4.982882 33 1 0 0.047240 12.817219 3.931561 34 1 0 1.001548 7.861362 5.326695 35 1 0 -2.084778 8.971385 4.123430 36 1 0 -2.727146 7.231309 8.980377 37 1 0 -1.121302 6.686831 10.484323 38 1 0 0.469781 5.590370 11.990854 39 1 0 3.104843 4.860896 8.684470 40 1 0 1.489991 5.946543 7.168341 41 1 0 1.939332 8.473087 2.379001 42 1 0 0.526715 10.869004 -0.869541 43 1 0 -1.338840 11.711815 0.596614 44 1 0 -0.907944 10.830791 5.206121 45 1 0 0.197114 9.919349 6.241630 46 1 0 -0.405999 6.452276 3.720478 47 1 0 -2.172315 6.512825 3.626471 48 1 0 -1.194013 7.384730 2.440860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844585 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649282 4.215697 4.782661 0.000000 5 N 5.381020 3.409285 5.618996 3.010769 0.000000 6 N 6.196245 4.676302 5.738299 3.116388 1.348558 7 N 7.487591 4.510275 5.761688 4.812965 2.185662 8 N 2.551202 5.225141 7.394475 2.798491 4.521408 9 N 9.328919 12.571106 13.225182 9.010476 10.429974 10 C 7.360133 5.139220 5.791534 4.236095 2.076466 11 C 6.299322 3.296326 5.629763 4.135101 1.343035 12 C 3.966172 2.905771 5.891891 2.415144 1.441834 13 C 3.993362 2.857065 4.868387 1.404375 2.493453 14 C 2.844227 3.065794 5.789566 2.437040 3.823111 15 C 3.753391 3.991355 5.465173 2.907491 5.033198 16 C 1.731700 4.204734 7.105282 2.957839 4.299813 17 C 1.712212 6.239959 9.476325 4.995078 5.949116 18 C 2.538590 6.273381 8.764436 4.102708 5.464252 19 C 8.172339 11.460730 12.317710 7.981815 9.425124 20 C 3.975781 7.546333 9.493910 4.777145 6.239562 21 C 4.689043 8.628710 10.861263 6.112353 7.259487 22 C 6.060377 9.844511 11.674400 6.989786 8.194656 23 C 6.749591 10.109041 11.264702 6.774060 8.244282 24 C 6.283785 9.208957 9.954456 5.600764 7.364254 25 C 4.971586 7.899458 8.997284 4.467669 6.313434 26 C 5.202644 2.364317 3.615052 2.348555 2.872231 27 C 6.351997 3.614043 2.343183 2.638607 3.661516 28 C 7.502219 4.067178 1.343407 4.019805 4.604369 29 C 7.738228 3.611850 2.346847 4.929152 4.933290 30 C 6.830042 2.344243 3.602206 4.779945 4.374144 31 C 5.527654 1.356269 4.054578 3.668433 3.340598 32 H 8.278074 6.185885 6.180684 4.913241 3.114602 33 H 6.214720 2.660760 5.870614 4.673431 2.126148 34 H 4.146273 4.754666 5.716504 0.972072 3.441639 35 H 2.843360 2.357974 6.089107 3.348225 4.013587 36 H 2.443090 7.129093 10.549789 6.052252 6.849060 37 H 4.411444 8.642863 11.384165 6.627349 7.500442 38 H 6.754417 10.701763 12.725908 8.015776 9.050613 39 H 7.106548 9.648454 9.800301 5.768648 7.685605 40 H 4.913992 7.288300 7.977671 3.592777 5.782927 41 H 6.502488 4.497863 2.584180 2.245944 3.927264 42 H 8.762176 4.498407 2.586498 5.968666 5.893117 43 H 7.264991 2.557231 4.498852 5.744074 5.027241 44 H 3.697156 2.322663 6.407236 3.345403 2.051715 45 H 3.622441 3.890769 6.706719 2.571386 2.056594 46 H 4.225126 4.805215 5.411465 2.564166 5.211198 47 H 3.539558 4.577295 6.402703 3.901769 5.932278 48 H 4.648277 3.725635 4.679560 3.268535 5.181230 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844694 6.685061 0.000000 9 N 9.800624 12.008847 7.607228 0.000000 10 C 1.318834 1.356036 6.146613 10.855203 0.000000 11 C 2.201665 1.318032 5.759856 11.721647 2.082380 12 C 2.439070 3.586825 3.289176 9.913021 3.466703 13 C 3.202036 4.418097 2.955680 9.964666 4.225427 14 C 4.645020 5.818810 2.463786 10.009260 5.716110 15 C 5.693738 6.888561 3.133562 10.287181 6.728302 16 C 4.967974 6.462350 1.301273 8.865905 6.185766 17 C 6.454834 8.095316 2.300781 7.744556 7.708652 18 C 5.732432 7.613915 1.376304 6.844106 7.037341 19 C 8.875119 11.091648 6.465481 1.159261 9.984248 20 C 6.211038 8.284321 2.455642 5.378069 7.506470 21 C 7.213141 9.244987 3.729027 4.819456 8.466424 22 C 7.956887 10.070562 4.867337 3.501111 9.165532 23 C 7.822245 10.031976 5.070937 2.586498 9.002268 24 C 6.908665 9.155213 4.228780 3.502167 8.105224 25 C 6.045303 8.245339 2.849417 4.821269 7.313480 26 C 3.632378 4.166418 4.412012 11.316105 4.266777 27 C 4.012313 4.538962 5.170778 11.532292 4.476993 28 C 4.977525 4.960440 6.513289 12.857296 5.135856 29 C 5.566552 5.072352 7.180492 13.915871 5.588301 30 C 5.295724 4.731801 6.659309 13.745453 5.415145 31 C 4.379649 4.266370 5.336993 12.507551 4.775110 32 H 2.094259 2.144530 6.876233 10.879770 1.077355 33 H 3.224549 2.146541 6.090061 12.472473 3.140075 34 H 3.485814 5.403762 1.970504 8.147480 4.730776 35 H 5.066325 5.870417 3.315025 10.915242 6.009330 36 H 7.341691 8.952934 3.340348 7.705037 8.574176 37 H 7.603968 9.498259 4.074758 5.620175 8.837380 38 H 8.823227 10.887613 5.825355 3.481972 9.999504 39 H 7.091780 9.350371 4.862274 3.484480 8.222596 40 H 5.509829 7.694887 2.492168 5.633038 6.771768 41 H 3.961276 4.908533 4.923701 10.758062 4.542991 42 H 6.478361 5.758538 8.249021 14.924081 6.354993 43 H 6.050907 5.203930 7.413687 14.634338 6.075005 44 H 3.282402 3.901272 3.764696 10.637452 4.106548 45 H 2.613197 4.194676 2.693781 8.933695 3.810656 46 H 5.622787 7.070274 2.925498 9.532117 6.709258 47 H 6.653954 7.842346 3.442648 10.483799 7.719863 48 H 5.885559 6.796039 4.133427 11.228552 6.765423 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436324 1.547783 0.000000 14 C 4.696379 2.529180 1.560433 0.000000 15 C 5.865369 3.896806 2.549785 1.529047 0.000000 16 C 5.366270 2.891885 2.504234 1.499542 2.477739 17 C 7.055545 4.643955 4.773097 3.903977 4.683673 18 C 6.702912 4.263228 4.239919 3.656831 4.326623 19 C 10.730912 8.838394 8.884826 8.882446 9.191981 20 C 7.543675 5.242792 5.251823 4.913120 5.438539 21 C 8.526943 6.306694 6.508804 6.130935 6.726419 22 C 9.481627 7.379004 7.568499 7.321338 7.830209 23 C 9.563759 7.550168 7.588017 7.508988 7.869139 24 C 8.701077 6.691075 6.546024 6.559003 6.807601 25 C 7.655413 5.490873 5.291805 5.200811 5.507406 26 C 3.285403 2.527528 1.516868 2.516052 3.004687 27 C 4.012970 3.634662 2.525448 3.555499 3.569371 28 C 4.594275 4.770251 3.793312 4.696535 4.573528 29 C 4.610231 5.105789 4.333937 5.072114 5.081787 30 C 3.982736 4.384467 3.832074 4.406080 4.702692 31 C 3.267996 3.082675 2.547075 3.133268 3.707957 32 H 3.122398 4.452602 5.121443 6.637239 7.566272 33 H 1.077265 2.825045 3.696284 4.708097 5.894016 34 H 4.693618 2.632548 1.919702 2.485205 3.015898 35 H 4.637690 2.754618 2.157690 1.089726 2.154199 36 H 7.921193 5.584537 5.822968 4.937065 5.689267 37 H 8.699749 6.482629 6.813163 6.306002 7.011223 38 H 10.306107 8.250282 8.534654 8.253742 8.806874 39 H 9.007034 7.137813 6.876288 7.026592 7.142718 40 H 7.115807 4.987099 4.558918 4.567112 4.734410 41 H 4.517777 3.892139 2.721474 3.781402 3.656763 42 H 5.433607 6.152778 5.413272 6.115520 6.038227 43 H 4.441312 5.042811 4.676274 5.094425 5.453785 44 H 2.642313 1.086435 2.182589 2.664604 4.135036 45 H 3.274046 1.087406 2.157157 2.844982 4.211323 46 H 6.178746 4.173372 2.770778 2.157402 1.088295 47 H 6.753104 4.686827 3.498805 2.163998 1.088418 48 H 5.816564 4.236164 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598629 5.684846 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713985 3.015917 2.496426 3.708662 1.398727 22 C 5.964501 4.393018 3.763986 2.446815 2.417086 23 C 6.305802 5.195763 4.257614 1.427237 2.791572 24 C 5.520898 4.937779 3.753298 2.446975 2.417452 25 C 4.140235 3.760635 2.478907 3.709736 1.398107 26 C 3.835226 6.192160 5.724316 10.263400 6.737371 27 C 4.829023 7.189601 6.533417 10.541571 7.367422 28 C 6.072253 8.468129 7.877778 11.884951 8.743558 29 C 6.522443 8.910946 8.509077 12.905197 9.520548 30 C 5.828072 8.133087 7.910504 12.686973 9.048359 31 C 4.498945 6.780097 6.559991 11.430306 7.715592 32 H 7.054996 8.491495 7.722543 10.091746 8.026203 33 H 5.476279 7.188339 7.020929 11.444617 8.013689 34 H 2.477797 4.222192 3.211611 7.092534 3.809382 35 H 2.117408 4.259054 4.326420 9.774867 5.691086 36 H 3.478919 1.076091 2.207045 6.598468 2.933859 37 H 4.824917 2.719837 2.721745 4.570933 2.155494 38 H 6.851600 5.051570 4.634997 2.666802 3.396735 39 H 6.157437 5.875395 4.619372 2.667672 3.397083 40 H 3.755498 4.031167 2.676361 4.581132 2.144024 41 H 4.849690 7.105760 6.273067 9.809498 6.926048 42 H 7.579713 9.970712 9.581138 13.927791 10.589092 43 H 6.472936 8.681429 8.600556 13.558818 9.809219 44 H 3.045687 4.663141 4.600424 9.538710 5.745196 45 H 2.629417 3.927508 3.453220 7.856568 4.313495 46 H 2.745255 4.784268 4.142023 8.473442 5.015590 47 H 2.699373 4.527252 4.395821 9.380050 5.560169 48 H 3.427709 5.714061 5.375584 10.150989 6.475626 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015895 9.055254 9.003813 7.891242 6.680191 27 C 8.708969 9.622353 9.375600 8.147239 7.054320 28 C 10.085903 11.003935 10.739460 9.492790 8.420485 29 C 10.820834 11.835719 11.699297 10.512301 9.362636 30 C 10.278474 11.387181 11.411156 10.322185 9.090542 31 C 8.922150 10.050139 10.129322 9.089891 7.830313 32 H 8.945901 9.509447 9.230376 8.339633 7.699794 33 H 8.978971 10.029797 10.218228 9.385295 8.257478 34 H 5.153444 6.031256 5.848692 4.709248 3.525534 35 H 6.801671 8.063660 8.378198 7.512121 6.140206 36 H 2.910893 4.235715 5.266983 5.287547 4.292785 37 H 1.080678 2.126284 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862539 3.399314 2.150516 1.080279 2.141602 40 H 3.385980 3.861934 3.384332 2.136881 1.079676 41 H 8.290046 9.091645 8.712547 7.427756 6.432364 42 H 11.895502 12.901760 12.739632 11.533227 10.403176 43 H 10.988149 12.147110 12.256038 11.217139 9.955634 44 H 6.706017 7.876834 8.209127 7.450302 6.202401 45 H 5.305772 6.352938 6.569281 5.800846 4.634890 46 H 6.365127 7.340216 7.212999 6.060418 4.840747 47 H 6.750597 7.895015 8.042816 7.080912 5.780454 48 H 7.781874 8.869203 8.853058 7.736135 6.466566 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385749 1.380328 32 H 5.149619 5.149229 5.730183 6.281019 6.275883 33 H 3.380926 4.288234 4.716005 4.429885 3.545418 34 H 3.182047 3.591198 4.972926 5.854772 5.615181 35 H 2.708617 3.937672 4.875912 4.948123 4.036923 36 H 7.235129 8.258237 9.529975 9.937614 9.111294 37 H 8.323972 9.154065 10.513220 11.133252 10.468541 38 H 10.034894 10.648833 12.031275 12.830897 12.334166 39 H 8.109417 8.183273 9.480736 10.594554 10.544427 40 H 5.853456 6.107337 7.455488 8.452942 8.277106 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158441 43 H 3.400767 3.862819 3.371301 2.159251 1.079847 44 H 2.896233 4.194360 5.172795 5.233394 4.260442 45 H 3.444035 4.433392 5.669202 6.124976 5.452127 46 H 3.360006 3.612953 4.718067 5.485962 5.324534 47 H 3.996496 4.612452 5.524012 5.913600 5.448414 48 H 2.664220 3.039708 3.796373 4.215551 3.950413 31 32 33 34 35 31 C 0.000000 32 H 5.733479 0.000000 33 H 2.923009 4.152120 0.000000 34 H 4.416674 5.373889 5.236185 0.000000 35 H 2.802293 7.008357 4.401449 3.493624 0.000000 36 H 7.761624 9.337865 8.024348 5.258281 5.199080 37 H 9.094254 9.389596 9.049080 5.699750 6.827037 38 H 10.982655 10.326554 10.833194 7.060538 8.936072 39 H 9.384659 8.349683 9.759210 4.970041 8.039364 40 H 7.073618 7.171930 7.730748 2.701253 5.585707 41 H 3.358152 5.069550 4.986175 3.153180 4.414159 42 H 3.376682 6.966387 5.203462 6.903964 5.945639 43 H 2.129215 6.955961 3.776904 6.532769 4.528224 44 H 2.969388 5.152375 2.546130 3.532450 2.452457 45 H 4.131318 4.677436 3.708981 2.391554 3.254602 46 H 4.352977 7.437637 6.384551 2.558641 3.053945 47 H 4.501067 8.581889 6.690657 3.844830 2.509811 48 H 3.199778 7.601566 5.768434 3.657281 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266505 0.000000 38 H 4.687855 2.450184 0.000000 39 H 6.302263 4.943057 4.290438 0.000000 40 H 4.766376 4.285162 4.942097 2.466784 0.000000 41 H 8.179010 8.846154 10.141862 7.359707 5.433517 42 H 10.992786 12.211338 13.901690 11.576841 9.474496 43 H 9.606759 11.093448 13.060318 11.493252 9.188485 44 H 5.523656 6.713966 8.682899 7.990058 5.784140 45 H 4.824686 5.494346 7.201943 6.325370 4.279428 46 H 5.801823 6.805606 8.361159 6.284880 3.967153 47 H 5.430320 6.940104 8.820119 7.494039 5.126208 48 H 6.718580 8.074010 9.858515 7.989529 5.623285 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653854 6.242866 4.712689 0.000000 45 H 4.477377 7.181869 6.118685 1.767529 0.000000 46 H 3.373991 6.437835 6.188011 4.650858 4.329035 47 H 4.722758 6.817271 6.074884 4.768517 4.904860 48 H 3.317559 5.104883 4.705941 4.427622 4.775497 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390045 0.0703933 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4047030445 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3648578920 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000023 0.000005 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2906. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 3402 3326. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 1304 830. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000095 0.000004388 0.000001484 2 9 0.000002415 0.000003555 0.000001612 3 9 -0.000001777 -0.000001424 -0.000000803 4 8 -0.000000720 -0.000000985 -0.000000431 5 7 0.000003855 -0.000000958 0.000000398 6 7 0.000003561 -0.000002807 -0.000000323 7 7 0.000005848 -0.000002205 0.000000290 8 7 -0.000001297 0.000000947 0.000000148 9 7 -0.000003272 -0.000006305 -0.000002733 10 6 0.000004844 -0.000003778 -0.000000344 11 6 0.000004903 -0.000000798 0.000000547 12 6 0.000002477 0.000000506 0.000000618 13 6 0.000000179 0.000000700 0.000000308 14 6 -0.000000762 0.000002579 0.000000708 15 6 -0.000003036 0.000002811 0.000000420 16 6 -0.000000570 0.000002298 0.000000827 17 6 -0.000000367 0.000002891 0.000000939 18 6 -0.000000855 0.000001128 0.000000107 19 6 -0.000002839 -0.000005046 -0.000002239 20 6 -0.000001472 -0.000000463 -0.000000402 21 6 -0.000000981 -0.000000380 -0.000000406 22 6 -0.000001526 -0.000001874 -0.000000916 23 6 -0.000002318 -0.000003536 -0.000001596 24 6 -0.000002933 -0.000003507 -0.000001802 25 6 -0.000002513 -0.000002018 -0.000001127 26 6 0.000000397 0.000000822 0.000000337 27 6 -0.000000720 -0.000000421 -0.000000254 28 6 -0.000000733 -0.000000213 -0.000000166 29 6 0.000000364 0.000001217 0.000000421 30 6 0.000001303 0.000002537 0.000001110 31 6 0.000001212 0.000002348 0.000001035 32 1 0.000005177 -0.000005153 -0.000000843 33 1 0.000005395 0.000000868 0.000001236 34 1 -0.000001048 -0.000000900 -0.000000531 35 1 -0.000000024 0.000003804 0.000001283 36 1 -0.000000156 0.000003484 0.000001193 37 1 -0.000000168 0.000000762 0.000000251 38 1 -0.000001028 -0.000001876 -0.000000769 39 1 -0.000003642 -0.000004779 -0.000002283 40 1 -0.000002835 -0.000002083 -0.000001180 41 1 -0.000001613 -0.000001474 -0.000000807 42 1 0.000000270 0.000001342 0.000000487 43 1 0.000002178 0.000003643 0.000001627 44 1 0.000003175 0.000001851 0.000001198 45 1 0.000002399 -0.000000015 0.000000394 46 1 -0.000003800 0.000001513 -0.000000161 47 1 -0.000003759 0.000004065 0.000000714 48 1 -0.000003093 0.000002940 0.000000426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006305 RMS 0.000002236 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 0.000000041 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= 2.46D-11 DEPred=-8.21D-12 R=-2.99D+00 Trust test=-2.99D+00 RLast= 6.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-3.05606808D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052729D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002539 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 -0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65389 R6 1.83695 -0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 -0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 -0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 -0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 -0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 -0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 0.00000 0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 -0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 -0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 -0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 -0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 -0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 -0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 -0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 -0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85596 -0.00000 0.00000 -0.00000 -0.00000 1.85595 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12652 -0.00000 0.00000 -0.00000 -0.00000 2.12652 A5 2.23828 -0.00000 0.00000 0.00000 0.00000 2.23828 A6 1.78433 -0.00000 0.00000 -0.00000 -0.00000 1.78433 A7 1.78512 -0.00000 0.00000 0.00000 0.00000 1.78512 A8 1.95843 0.00000 0.00000 0.00000 0.00000 1.95843 A9 2.01205 0.00000 0.00000 0.00000 0.00000 2.01205 A10 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A11 2.15007 -0.00000 0.00000 0.00000 0.00000 2.15007 A12 1.92748 -0.00000 0.00000 -0.00000 -0.00000 1.92748 A13 2.13866 0.00000 0.00000 0.00000 0.00000 2.13866 A14 2.21698 -0.00000 0.00000 -0.00000 -0.00000 2.21698 A15 1.97194 -0.00000 0.00000 -0.00000 -0.00000 1.97194 A16 1.87898 0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.88470 0.00000 0.00000 -0.00000 -0.00000 1.88470 A18 1.93174 0.00000 0.00000 0.00000 0.00000 1.93174 A19 1.89592 0.00000 0.00000 -0.00000 -0.00000 1.89592 A20 1.89888 -0.00000 0.00000 0.00000 0.00000 1.89888 A21 1.91452 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.194086D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901836 8.101485 6.704208 2 9 0 -1.704629 11.027362 3.033237 3 9 0 2.317923 9.179434 -0.077770 4 8 0 1.178727 8.316914 4.486454 5 7 0 1.080395 11.284864 4.982749 6 7 0 2.362980 11.070291 5.339880 7 7 0 2.165379 13.019806 4.214698 8 7 0 -0.479053 7.325829 6.511563 9 7 0 3.573588 4.012755 12.031488 10 6 0 2.969500 12.137813 4.858369 11 6 0 0.983834 12.443670 4.310747 12 6 0 0.046620 10.313054 5.239230 13 6 0 0.063797 9.133626 4.237090 14 6 0 -1.256565 8.316975 4.394171 15 6 0 -1.258385 7.086943 3.485874 16 6 0 -1.425892 7.893484 5.822670 17 6 0 -2.170079 7.374667 8.070933 18 6 0 -0.876431 7.028216 7.795202 19 6 0 2.818876 4.523976 11.315283 20 6 0 0.069650 6.386336 8.713030 21 6 0 -0.205997 6.278571 10.080086 22 6 0 0.689035 5.667126 10.935957 23 6 0 1.889060 5.153208 10.434083 24 6 0 2.177864 5.258784 9.070991 25 6 0 1.273034 5.869950 8.223218 26 6 0 0.190195 9.631058 2.809688 27 6 0 1.219914 9.176781 1.992225 28 6 0 1.314258 9.633874 0.690920 29 6 0 0.417203 10.536727 0.151820 30 6 0 -0.612061 11.000279 0.959344 31 6 0 -0.703516 10.541396 2.257947 32 1 0 4.029050 12.287948 4.982893 33 1 0 0.047264 12.817214 3.931535 34 1 0 1.001544 7.861366 5.326696 35 1 0 -2.084781 8.971394 4.123437 36 1 0 -2.727150 7.231303 8.980378 37 1 0 -1.121341 6.686751 10.484314 38 1 0 0.469745 5.590294 11.990842 39 1 0 3.104882 4.860975 8.684483 40 1 0 1.490028 5.946620 7.168356 41 1 0 1.939323 8.473080 2.378999 42 1 0 0.526706 10.868991 -0.869548 43 1 0 -1.338844 11.711813 0.596609 44 1 0 -0.907939 10.830802 5.206119 45 1 0 0.197115 9.919356 6.241629 46 1 0 -0.406006 6.452282 3.720483 47 1 0 -2.172322 6.512833 3.626481 48 1 0 -1.194024 7.384735 2.440866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844594 0.000000 3 F 8.625722 5.410557 0.000000 4 O 4.649284 4.215698 4.782661 0.000000 5 N 5.381030 3.409290 5.619000 3.010765 0.000000 6 N 6.196248 4.676311 5.738319 3.116388 1.348558 7 N 7.487604 4.510282 5.761685 4.812954 2.185662 8 N 2.551202 5.225144 7.394473 2.798491 4.521406 9 N 9.328920 12.571109 13.225180 9.010476 10.429971 10 C 7.360140 5.139230 5.791548 4.236090 2.076466 11 C 6.299338 3.296329 5.629752 4.135090 1.343035 12 C 3.966182 2.905772 5.891892 2.415143 1.441834 13 C 3.993366 2.857066 4.868387 1.404376 2.493452 14 C 2.844227 3.065795 5.789564 2.437040 3.823110 15 C 3.753386 3.991355 5.465167 2.907491 5.033197 16 C 1.731700 4.204738 7.105281 2.957839 4.299814 17 C 1.712212 6.239968 9.476324 4.995080 5.949126 18 C 2.538591 6.273387 8.764435 4.102710 5.464257 19 C 8.172340 11.460733 12.317707 7.981815 9.425121 20 C 3.975781 7.546339 9.493908 4.777147 6.239566 21 C 4.689042 8.628730 10.861271 6.112366 7.259519 22 C 6.060377 9.844529 11.674407 6.989798 8.194683 23 C 6.749592 10.109045 11.264700 6.774061 8.244282 24 C 6.283786 9.208947 9.954443 5.600751 7.364224 25 C 4.971588 7.899448 8.997271 4.467655 6.313402 26 C 5.202647 2.364317 3.615052 2.348555 2.872233 27 C 6.351998 3.614043 2.343183 2.638607 3.661518 28 C 7.502220 4.067178 1.343407 4.019804 4.604373 29 C 7.738231 3.611850 2.346847 4.929152 4.933296 30 C 6.830047 2.344242 3.602206 4.779945 4.374150 31 C 5.527660 1.356269 4.054578 3.668434 3.340603 32 H 8.278079 6.185896 6.180706 4.913238 3.114602 33 H 6.214741 2.660759 5.870593 4.673419 2.126149 34 H 4.146273 4.754666 5.716503 0.972072 3.441635 35 H 2.843361 2.357977 6.089106 3.348225 4.013589 36 H 2.443089 7.129102 10.549788 6.052255 6.849073 37 H 4.411444 8.642897 11.384183 6.627373 7.500500 38 H 6.754416 10.701788 12.725921 8.015794 9.050656 39 H 7.106550 9.648435 9.800279 5.768625 7.685553 40 H 4.913995 7.288277 7.977646 3.592743 5.782865 41 H 6.502487 4.497863 2.584180 2.245943 3.927264 42 H 8.762178 4.498407 2.586498 5.968666 5.893123 43 H 7.264997 2.557231 4.498852 5.744075 5.027248 44 H 3.697171 2.322663 6.407236 3.345404 2.051715 45 H 3.622449 3.890769 6.706721 2.571385 2.056593 46 H 4.225122 4.805214 5.411457 2.564165 5.211195 47 H 3.539550 4.577297 6.402698 3.901768 5.932277 48 H 4.648273 3.725635 4.679555 3.268537 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844687 6.685057 0.000000 9 N 9.800611 12.008839 7.607229 0.000000 10 C 1.318834 1.356036 6.146606 10.855189 0.000000 11 C 2.201665 1.318032 5.759855 11.721646 2.082381 12 C 2.439070 3.586825 3.289177 9.913024 3.466702 13 C 3.202040 4.418093 2.955680 9.964667 4.225427 14 C 4.645021 5.818809 2.463786 10.009260 5.716110 15 C 5.693741 6.888557 3.133563 10.287182 6.728302 16 C 4.967971 6.462351 1.301272 8.865905 6.185764 17 C 6.454837 8.095329 2.300780 7.744557 7.708658 18 C 5.732430 7.613919 1.376304 6.844106 7.037340 19 C 8.875107 11.091641 6.465481 1.159261 9.984235 20 C 6.211033 8.284323 2.455642 5.378069 7.506466 21 C 7.213167 9.245023 3.729030 4.819456 8.466453 22 C 7.956907 10.070592 4.867339 3.501111 9.165555 23 C 7.822235 10.031972 5.070937 2.586498 9.002258 24 C 6.908623 9.155173 4.228777 3.502167 8.105178 25 C 6.045260 8.245299 2.849414 4.821269 7.313434 26 C 3.632390 4.166415 4.412012 11.316106 4.266784 27 C 4.012328 4.538958 5.170777 11.532291 4.477001 28 C 4.977543 4.960439 6.513288 12.857294 5.135870 29 C 5.566571 5.072355 7.180492 13.915871 5.588318 30 C 5.295741 4.731808 6.659310 13.745454 5.415161 31 C 4.379662 4.266375 5.336995 12.507553 4.775122 32 H 2.094258 2.144530 6.876224 10.879749 1.077355 33 H 3.224550 2.146541 6.090063 12.472477 3.140075 34 H 3.485811 5.403754 1.970503 8.147482 4.730769 35 H 5.066328 5.870420 3.315025 10.915242 6.009333 36 H 7.341695 8.952950 3.340348 7.705039 8.574184 37 H 7.604019 9.498326 4.074764 5.620174 8.837438 38 H 8.823264 10.887664 5.825358 3.481972 9.999547 39 H 7.091712 9.350303 4.862271 3.484480 8.222521 40 H 5.509752 7.694814 2.492163 5.633037 6.771688 41 H 3.961288 4.908525 4.923699 10.758060 4.542995 42 H 6.478381 5.758543 8.249021 14.924080 6.355012 43 H 6.050923 5.203940 7.413688 14.634340 6.075022 44 H 3.282401 3.901274 3.764700 10.637458 4.106548 45 H 2.613192 4.194676 2.693780 8.933698 3.810653 46 H 5.622787 7.070265 2.925499 9.532117 6.709254 47 H 6.653956 7.842344 3.442647 10.483797 7.719863 48 H 5.885565 6.796036 4.133428 11.228553 6.765427 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436318 1.547783 0.000000 14 C 4.696377 2.529180 1.560432 0.000000 15 C 5.865363 3.896805 2.549785 1.529047 0.000000 16 C 5.366272 2.891888 2.504235 1.499542 2.477738 17 C 7.055562 4.643966 4.773102 3.903977 4.683668 18 C 6.702921 4.263236 4.239923 3.656831 4.326621 19 C 10.730911 8.838397 8.884828 8.882446 9.191980 20 C 7.543681 5.242799 5.251826 4.913121 5.438537 21 C 8.526981 6.306723 6.508820 6.130939 6.726412 22 C 9.481660 7.379028 7.568512 7.321341 7.830202 23 C 9.563760 7.550172 7.588019 7.508989 7.869139 24 C 8.701047 6.691057 6.546013 6.559000 6.807606 25 C 7.655381 5.490852 5.291792 5.200808 5.507412 26 C 3.285395 2.527529 1.516868 2.516051 3.004685 27 C 4.012959 3.634663 2.525448 3.555497 3.569367 28 C 4.594266 4.770253 3.793312 4.696533 4.573524 29 C 4.610225 5.105791 4.333937 5.072114 5.081783 30 C 3.982733 4.384469 3.832075 4.406080 4.702689 31 C 3.267994 3.082676 2.547075 3.133268 3.707956 32 H 3.122399 4.452602 5.121445 6.637240 7.566273 33 H 1.077265 2.825046 3.696276 4.708095 5.894009 34 H 4.693610 2.632547 1.919702 2.485204 3.015897 35 H 4.637691 2.754618 2.157689 1.089726 2.154199 36 H 7.921214 5.584549 5.822973 4.937064 5.689261 37 H 8.699816 6.482678 6.813190 6.306009 7.011212 38 H 10.306158 8.250319 8.534674 8.253747 8.806864 39 H 9.006979 7.137780 6.876267 7.026587 7.142728 40 H 7.115744 4.987054 4.558889 4.567106 4.734425 41 H 4.517764 3.892139 2.721474 3.781400 3.656758 42 H 5.433602 6.152781 5.413272 6.115519 6.038223 43 H 4.441313 5.042813 4.676275 5.094426 5.453783 44 H 2.642316 1.086435 2.182589 2.664607 4.135038 45 H 3.274048 1.087406 2.157156 2.844980 4.211322 46 H 6.178737 4.173371 2.770777 2.157402 1.088295 47 H 6.753101 4.686827 3.498804 2.163998 1.088418 48 H 5.816557 4.236165 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598630 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713987 3.015914 2.496426 3.708662 1.398727 22 C 5.964503 4.393017 3.763986 2.446815 2.417087 23 C 6.305803 5.195764 4.257615 1.427237 2.791573 24 C 5.520896 4.937782 3.753298 2.446975 2.417452 25 C 4.140233 3.760638 2.478907 3.709736 1.398107 26 C 3.835226 6.192164 5.724319 10.263401 6.737373 27 C 4.829022 7.189601 6.533417 10.541570 7.367422 28 C 6.072252 8.468130 7.877779 11.884949 8.743558 29 C 6.522444 8.910949 8.509079 12.905197 9.520549 30 C 5.828073 8.133092 7.910508 12.686974 9.048362 31 C 4.498947 6.780103 6.559995 11.430308 7.715596 32 H 7.054993 8.491498 7.722539 10.091727 8.026195 33 H 5.476285 7.188362 7.020943 11.444622 8.013700 34 H 2.477795 4.222193 3.211612 7.092535 3.809383 35 H 2.117408 4.259054 4.326420 9.774868 5.691086 36 H 3.478919 1.076091 2.207046 6.598471 2.933861 37 H 4.824922 2.719832 2.721746 4.570932 2.155494 38 H 6.851603 5.051568 4.634997 2.666802 3.396735 39 H 6.157434 5.875398 4.619372 2.667673 3.397083 40 H 3.755495 4.031172 2.676362 4.581131 2.144025 41 H 4.849688 7.105759 6.273066 9.809496 6.926047 42 H 7.579714 9.970715 9.581139 13.927791 10.589093 43 H 6.472938 8.681435 8.600561 13.558820 9.809223 44 H 3.045693 4.663157 4.600435 9.538716 5.745206 45 H 2.629417 3.927519 3.453227 7.856572 4.313502 46 H 2.745255 4.784263 4.142021 8.473442 5.015588 47 H 2.699371 4.527242 4.395815 9.380047 5.560164 48 H 3.427709 5.714057 5.375583 10.150990 6.475625 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404398 1.382375 0.000000 26 C 8.015910 9.055266 9.003814 7.891231 6.680178 27 C 8.708980 9.622363 9.375599 8.147227 7.054306 28 C 10.085914 11.003944 10.739459 9.492777 8.420472 29 C 10.820847 11.835731 11.699297 10.512289 9.362624 30 C 10.278490 11.387194 11.411158 10.322174 9.090530 31 C 8.922167 10.050154 10.129325 9.089880 7.830302 32 H 8.945927 9.509467 9.230360 8.339579 7.699742 33 H 8.979013 10.029834 10.218235 9.385272 8.257454 34 H 5.153457 6.031266 5.848693 4.709237 3.525520 35 H 6.801676 8.063664 8.378198 7.512118 6.140203 36 H 2.910888 4.235713 5.266986 5.287552 4.292791 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399314 2.150517 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290055 9.091652 8.712545 7.427743 6.432350 42 H 11.895515 12.901771 12.739632 11.533215 10.403163 43 H 10.988166 12.147125 12.256041 11.217128 9.955623 44 H 6.706049 7.876861 8.209134 7.450289 6.202386 45 H 5.305805 6.352965 6.569285 5.800826 4.634867 46 H 6.365118 7.340208 7.212998 6.060426 4.840755 47 H 6.750580 7.895000 8.042813 7.080922 5.780465 48 H 7.781868 8.869198 8.853058 7.736140 6.466572 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385750 1.380328 32 H 5.149630 5.149242 5.730203 6.281041 6.275903 33 H 3.380911 4.288215 4.715985 4.429868 3.545404 34 H 3.182047 3.591197 4.972925 5.854771 5.615181 35 H 2.708617 3.937672 4.875912 4.948124 4.036925 36 H 7.235133 8.258238 9.529976 9.937617 9.111299 37 H 8.323998 9.154086 10.513241 11.133277 10.468569 38 H 10.034914 10.648849 12.031291 12.830915 12.334188 39 H 8.109396 8.183251 9.480714 10.594532 10.544405 40 H 5.853429 6.107310 7.455462 8.452917 8.277082 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400768 3.862819 3.371302 2.159251 1.079847 44 H 2.896232 4.194360 5.172795 5.233394 4.260442 45 H 3.444035 4.433393 5.669204 6.124978 5.452128 46 H 3.360003 3.612947 4.718060 5.485956 5.324530 47 H 3.996495 4.612449 5.524008 5.913597 5.448413 48 H 2.664219 3.039705 3.796369 4.215547 3.950411 31 32 33 34 35 31 C 0.000000 32 H 5.733494 0.000000 33 H 2.922998 4.152120 0.000000 34 H 4.416674 5.373883 5.236177 0.000000 35 H 2.802294 7.008361 4.401452 3.493622 0.000000 36 H 7.761630 9.337869 8.024375 5.258283 5.199080 37 H 9.094283 9.389652 9.049150 5.699771 6.827047 38 H 10.982677 10.326595 10.833249 7.060554 8.936078 39 H 9.384639 8.349598 9.759164 4.970021 8.039358 40 H 7.073593 7.171843 7.730695 2.701219 5.585700 41 H 3.358152 5.069560 4.986157 3.153179 4.414158 42 H 3.376682 6.966413 5.203445 6.903963 5.945639 43 H 2.129215 6.955983 3.776895 6.532769 4.528226 44 H 2.969388 5.152374 2.546136 3.532451 2.452459 45 H 4.131319 4.677432 3.708985 2.391554 3.254600 46 H 4.352974 7.437634 6.384541 2.558639 3.053945 47 H 4.501067 8.581889 6.690654 3.844827 2.509811 48 H 3.199776 7.601572 5.768425 3.657282 2.478302 36 37 38 39 40 36 H 0.000000 37 H 2.266491 0.000000 38 H 4.687850 2.450183 0.000000 39 H 6.302270 4.943056 4.290439 0.000000 40 H 4.766385 4.285162 4.942096 2.466783 0.000000 41 H 8.179009 8.846172 10.141875 7.359684 5.433489 42 H 10.992788 12.211362 13.901708 11.576819 9.474472 43 H 9.606766 11.093478 13.060341 11.493232 9.188461 44 H 5.523673 6.714018 8.682937 7.990030 5.784104 45 H 4.824697 5.494400 7.201982 6.325334 4.279378 46 H 5.801818 6.805592 8.361148 6.284893 3.967173 47 H 5.430309 6.940078 8.820097 7.494057 5.126234 48 H 6.718574 8.074003 9.858508 7.989537 5.623297 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517984 0.000000 44 H 4.653854 6.242867 4.712689 0.000000 45 H 4.477378 7.181871 6.118686 1.767529 0.000000 46 H 3.373984 6.437829 6.188008 4.650859 4.329034 47 H 4.722754 6.817268 6.074883 4.768520 4.904858 48 H 3.317557 5.104879 4.705939 4.427623 4.775497 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390043 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4044522513 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3646071005 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000032 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3046 1659. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 3556 3308. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000046 0.000004250 0.000001409 2 9 0.000002396 0.000003526 0.000001651 3 9 -0.000001755 -0.000001427 -0.000000797 4 8 -0.000000868 -0.000000909 -0.000000483 5 7 0.000003749 -0.000000909 0.000000274 6 7 0.000003541 -0.000002895 -0.000000406 7 7 0.000005787 -0.000002309 0.000000146 8 7 -0.000001177 0.000000824 0.000000155 9 7 -0.000003215 -0.000006317 -0.000002714 10 6 0.000004938 -0.000003615 -0.000000281 11 6 0.000005099 -0.000000490 0.000000855 12 6 0.000002418 0.000000445 0.000000569 13 6 0.000000466 0.000000661 0.000000252 14 6 -0.000000913 0.000002502 0.000000749 15 6 -0.000002980 0.000002761 0.000000403 16 6 -0.000000821 0.000002546 0.000000581 17 6 -0.000000315 0.000002926 0.000000947 18 6 -0.000001056 0.000001138 0.000000211 19 6 -0.000002920 -0.000005045 -0.000002227 20 6 -0.000001481 -0.000000432 -0.000000414 21 6 -0.000000934 -0.000000423 -0.000000288 22 6 -0.000001315 -0.000001932 -0.000000876 23 6 -0.000002473 -0.000003441 -0.000001662 24 6 -0.000002886 -0.000003604 -0.000001669 25 6 -0.000002446 -0.000002052 -0.000001107 26 6 0.000000191 0.000000951 0.000000345 27 6 -0.000000799 -0.000000331 -0.000000289 28 6 -0.000000713 -0.000000205 -0.000000176 29 6 0.000000215 0.000001268 0.000000503 30 6 0.000001396 0.000002475 0.000001051 31 6 0.000001424 0.000002234 0.000001060 32 1 0.000005154 -0.000005155 -0.000000853 33 1 0.000005410 0.000000711 0.000001230 34 1 -0.000000972 -0.000000939 -0.000000463 35 1 -0.000000007 0.000003816 0.000001299 36 1 -0.000000122 0.000003494 0.000001145 37 1 -0.000000190 0.000000840 0.000000240 38 1 -0.000000998 -0.000001850 -0.000000851 39 1 -0.000003695 -0.000004785 -0.000002273 40 1 -0.000002868 -0.000002089 -0.000001244 41 1 -0.000001547 -0.000001541 -0.000000798 42 1 0.000000267 0.000001337 0.000000514 43 1 0.000002203 0.000003627 0.000001628 44 1 0.000003159 0.000001833 0.000001182 45 1 0.000002355 0.000000013 0.000000449 46 1 -0.000003834 0.000001497 -0.000000171 47 1 -0.000003793 0.000004039 0.000000707 48 1 -0.000003119 0.000002981 0.000000489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006317 RMS 0.000002236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000034 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 DE= 1.23D-11 DEPred=-1.19D-11 R=-1.03D+00 Trust test=-1.03D+00 RLast= 7.97D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-1.87654933D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052726D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001750 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65389 -0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 -0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 -0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 -0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 -0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 -0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 -0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 -0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 -0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85595 0.00000 0.00000 0.00000 0.00000 1.85596 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12652 0.00000 0.00000 0.00000 0.00000 2.12652 A5 2.23828 -0.00000 0.00000 -0.00000 -0.00000 2.23828 A6 1.78433 0.00000 0.00000 0.00000 0.00000 1.78433 A7 1.78512 -0.00000 0.00000 -0.00000 -0.00000 1.78512 A8 1.95843 0.00000 0.00000 -0.00000 -0.00000 1.95843 A9 2.01205 -0.00000 0.00000 -0.00000 -0.00000 2.01205 A10 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A11 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A12 1.92748 0.00000 0.00000 0.00000 0.00000 1.92748 A13 2.13866 -0.00000 0.00000 -0.00000 -0.00000 2.13866 A14 2.21698 0.00000 0.00000 0.00000 0.00000 2.21698 A15 1.97194 0.00000 0.00000 0.00000 0.00000 1.97194 A16 1.87898 -0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.88470 -0.00000 0.00000 0.00000 0.00000 1.88470 A18 1.93174 -0.00000 0.00000 -0.00000 -0.00000 1.93174 A19 1.89592 -0.00000 0.00000 0.00000 0.00000 1.89592 A20 1.89888 0.00000 0.00000 -0.00000 -0.00000 1.89888 A21 1.91452 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 -0.00195 D104 3.13706 -0.00000 0.00000 -0.00000 -0.00000 3.13706 D105 0.02911 -0.00000 0.00000 -0.00000 -0.00000 0.02911 D106 -3.13400 -0.00000 0.00000 -0.00000 -0.00000 -3.13400 D107 -3.11849 -0.00000 0.00000 -0.00000 -0.00000 -3.11849 D108 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D109 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D110 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D111 0.00276 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D112 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D113 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13831 D114 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 D115 0.00455 0.00000 0.00000 0.00000 0.00000 0.00455 D116 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D117 -0.00481 0.00000 0.00000 0.00000 0.00000 -0.00481 D118 3.13356 -0.00000 0.00000 -0.00000 -0.00000 3.13355 D119 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D120 -0.00300 0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12212 -0.00000 0.00000 0.00000 0.00000 3.12212 D122 0.00185 -0.00000 0.00000 -0.00000 -0.00000 0.00185 D123 -0.01631 0.00000 0.00000 0.00000 0.00000 -0.01631 D124 -3.13658 -0.00000 0.00000 -0.00000 -0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.622854D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901836 8.101477 6.704202 2 9 0 -1.704627 11.027359 3.033242 3 9 0 2.317929 9.179447 -0.077769 4 8 0 1.178729 8.316907 4.486451 5 7 0 1.080392 11.284861 4.982751 6 7 0 2.362981 11.070287 5.339866 7 7 0 2.165363 13.019815 4.214709 8 7 0 -0.479053 7.325822 6.511559 9 7 0 3.573586 4.012761 12.031494 10 6 0 2.969493 12.137817 4.858361 11 6 0 0.983820 12.443675 4.310764 12 6 0 0.046622 10.313046 5.239232 13 6 0 0.063800 9.133620 4.237088 14 6 0 -1.256563 8.316968 4.394166 15 6 0 -1.258382 7.086939 3.485867 16 6 0 -1.425891 7.893477 5.822665 17 6 0 -2.170079 7.374663 8.070929 18 6 0 -0.876430 7.028213 7.795199 19 6 0 2.818874 4.523980 11.315288 20 6 0 0.069650 6.386335 8.713029 21 6 0 -0.205985 6.278600 10.080089 22 6 0 0.689047 5.667156 10.935963 23 6 0 1.889059 5.153211 10.434085 24 6 0 2.177851 5.258757 9.070989 25 6 0 1.273022 5.869922 8.223214 26 6 0 0.190198 9.631057 2.809689 27 6 0 1.219919 9.176784 1.992224 28 6 0 1.314264 9.633883 0.690922 29 6 0 0.417207 10.536737 0.151824 30 6 0 -0.612058 11.000284 0.959349 31 6 0 -0.703513 10.541397 2.257950 32 1 0 4.029044 12.287953 4.982875 33 1 0 0.047246 12.817220 3.931565 34 1 0 1.001547 7.861360 5.326693 35 1 0 -2.084778 8.971389 4.123433 36 1 0 -2.727150 7.231300 8.980374 37 1 0 -1.121317 6.686804 10.484318 38 1 0 0.469766 5.590348 11.990851 39 1 0 3.104858 4.860927 8.684479 40 1 0 1.490005 5.946570 7.168348 41 1 0 1.939327 8.473082 2.378996 42 1 0 0.526711 10.869005 -0.869542 43 1 0 -1.338840 11.711820 0.596617 44 1 0 -0.907939 10.830791 5.206123 45 1 0 0.197119 9.919346 6.241630 46 1 0 -0.406004 6.452277 3.720475 47 1 0 -2.172320 6.512829 3.626471 48 1 0 -1.194020 7.384734 2.440860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844589 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649284 4.215697 4.782662 0.000000 5 N 5.381028 3.409284 5.618997 3.010769 0.000000 6 N 6.196252 4.676301 5.738299 3.116387 1.348558 7 N 7.487599 4.510274 5.761690 4.812965 2.185662 8 N 2.551202 5.225141 7.394476 2.798492 4.521406 9 N 9.328919 12.571103 13.225187 9.010476 10.429968 10 C 7.360141 5.139219 5.791534 4.236095 2.076466 11 C 6.299329 3.296325 5.629765 4.135102 1.343035 12 C 3.966179 2.905770 5.891891 2.415143 1.441834 13 C 3.993365 2.857066 4.868387 1.404375 2.493453 14 C 2.844226 3.065794 5.789566 2.437040 3.823110 15 C 3.753386 3.991355 5.465171 2.907491 5.033197 16 C 1.731700 4.204734 7.105282 2.957839 4.299814 17 C 1.712212 6.239962 9.476325 4.995080 5.949122 18 C 2.538590 6.273381 8.764437 4.102710 5.464254 19 C 8.172339 11.460727 12.317713 7.981816 9.425118 20 C 3.975781 7.546333 9.493912 4.777146 6.239562 21 C 4.689042 8.628713 10.861268 6.112358 7.259495 22 C 6.060376 9.844513 11.674405 6.989791 8.194662 23 C 6.749591 10.109039 11.264705 6.774061 8.244278 24 C 6.283785 9.208951 9.954457 5.600760 7.364240 25 C 4.971587 7.899453 8.997284 4.467665 6.313420 26 C 5.202646 2.364317 3.615052 2.348556 2.872230 27 C 6.351998 3.614043 2.343183 2.638607 3.661516 28 C 7.502220 4.067178 1.343407 4.019805 4.604369 29 C 7.738229 3.611850 2.346847 4.929152 4.933290 30 C 6.830044 2.344243 3.602206 4.779945 4.374143 31 C 5.527657 1.356269 4.054578 3.668433 3.340597 32 H 8.278082 6.185883 6.180683 4.913241 3.114602 33 H 6.214727 2.660760 5.870618 4.673432 2.126148 34 H 4.146275 4.754666 5.716504 0.972072 3.441638 35 H 2.843360 2.357975 6.089106 3.348225 4.013587 36 H 2.443089 7.129095 10.549790 6.052255 6.849067 37 H 4.411443 8.642870 11.384172 6.627358 7.500460 38 H 6.754416 10.701767 12.725915 8.015783 9.050624 39 H 7.106549 9.648446 9.800299 5.768641 7.685583 40 H 4.913993 7.288291 7.977667 3.592766 5.782903 41 H 6.502489 4.497863 2.584180 2.245944 3.927264 42 H 8.762176 4.498407 2.586498 5.968667 5.893117 43 H 7.264993 2.557231 4.498852 5.744075 5.027240 44 H 3.697163 2.322663 6.407237 3.345403 2.051715 45 H 3.622450 3.890769 6.706719 2.571385 2.056594 46 H 4.225123 4.805215 5.411463 2.564166 5.211198 47 H 3.539551 4.577296 6.402702 3.901768 5.932278 48 H 4.648273 3.725635 4.679559 3.268536 5.181230 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844692 6.685059 0.000000 9 N 9.800618 12.008840 7.607229 0.000000 10 C 1.318834 1.356036 6.146611 10.855196 0.000000 11 C 2.201665 1.318032 5.759854 11.721640 2.082381 12 C 2.439070 3.586825 3.289173 9.913016 3.466703 13 C 3.202035 4.418097 2.955679 9.964665 4.225427 14 C 4.645020 5.818810 2.463787 10.009261 5.716109 15 C 5.693737 6.888561 3.133565 10.287187 6.728301 16 C 4.967975 6.462351 1.301272 8.865905 6.185767 17 C 6.454841 8.095322 2.300780 7.744556 7.708659 18 C 5.732435 7.613916 1.376304 6.844106 7.037343 19 C 8.875114 11.091642 6.465481 1.159261 9.984243 20 C 6.211039 8.284320 2.455643 5.378069 7.506470 21 C 7.213152 9.244997 3.729028 4.819456 8.466435 22 C 7.956895 10.070569 4.867338 3.501111 9.165540 23 C 7.822242 10.031971 5.070937 2.586498 9.002264 24 C 6.908649 9.155197 4.228779 3.502167 8.105208 25 C 6.045288 8.245324 2.849416 4.821269 7.313464 26 C 3.632377 4.166418 4.412012 11.316105 4.266776 27 C 4.012312 4.538964 5.170778 11.532294 4.476992 28 C 4.977524 4.960442 6.513290 12.857298 5.135856 29 C 5.566550 5.072353 7.180493 13.915873 5.588301 30 C 5.295723 4.731801 6.659309 13.745453 5.415143 31 C 4.379647 4.266370 5.336993 12.507550 4.775109 32 H 2.094259 2.144530 6.876231 10.879764 1.077355 33 H 3.224549 2.146541 6.090058 12.472466 3.140075 34 H 3.485812 5.403762 1.970504 8.147481 4.730775 35 H 5.066325 5.870417 3.315025 10.915242 6.009330 36 H 7.341700 8.952942 3.340348 7.705037 8.574185 37 H 7.603989 9.498279 4.074760 5.620175 8.837402 38 H 8.823241 10.887626 5.825356 3.481972 9.999519 39 H 7.091754 9.350345 4.862274 3.484480 8.222568 40 H 5.509801 7.694862 2.492167 5.633038 6.771740 41 H 3.961275 4.908535 4.923702 10.758065 4.542991 42 H 6.478359 5.758539 8.249021 14.924082 6.354993 43 H 6.050905 5.203930 7.413687 14.634338 6.075004 44 H 3.282402 3.901272 3.764693 10.637447 4.106548 45 H 2.613197 4.194676 2.693778 8.933689 3.810656 46 H 5.622786 7.070273 2.925502 9.532125 6.709257 47 H 6.653954 7.842346 3.442650 10.483805 7.719863 48 H 5.885558 6.796039 4.133429 11.228558 6.765423 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436325 1.547783 0.000000 14 C 4.696379 2.529180 1.560433 0.000000 15 C 5.865369 3.896806 2.549785 1.529047 0.000000 16 C 5.366270 2.891886 2.504234 1.499542 2.477739 17 C 7.055551 4.643960 4.773099 3.903977 4.683671 18 C 6.702913 4.263229 4.239920 3.656831 4.326624 19 C 10.730906 8.838390 8.884826 8.882447 9.191986 20 C 7.543673 5.242791 5.251824 4.913121 5.438542 21 C 8.526951 6.306701 6.508808 6.130936 6.726419 22 C 9.481633 7.379008 7.568502 7.321339 7.830210 23 C 9.563754 7.550164 7.588017 7.508989 7.869144 24 C 8.701063 6.691064 6.546019 6.559003 6.807608 25 C 7.655399 5.490862 5.291800 5.200812 5.507413 26 C 3.285404 2.527528 1.516868 2.516052 3.004687 27 C 4.012972 3.634663 2.525448 3.555498 3.569370 28 C 4.594277 4.770251 3.793312 4.696534 4.573527 29 C 4.610232 5.105789 4.333937 5.072114 5.081786 30 C 3.982736 4.384467 3.832074 4.406080 4.702691 31 C 3.267996 3.082675 2.547075 3.133268 3.707957 32 H 3.122398 4.452602 5.121443 6.637239 7.566271 33 H 1.077265 2.825045 3.696285 4.708097 5.894017 34 H 4.693617 2.632546 1.919702 2.485206 3.015899 35 H 4.637689 2.754618 2.157690 1.089726 2.154199 36 H 7.921200 5.584543 5.822970 4.937064 5.689264 37 H 8.699767 6.482642 6.813171 6.306003 7.011221 38 H 10.306118 8.250290 8.534660 8.253744 8.806874 39 H 9.007011 7.137797 6.876280 7.026592 7.142728 40 H 7.115784 4.987080 4.558907 4.567112 4.734421 41 H 4.517779 3.892139 2.721474 3.781401 3.656762 42 H 5.433609 6.152779 5.413272 6.115520 6.038226 43 H 4.441312 5.042811 4.676274 5.094425 5.453785 44 H 2.642313 1.086435 2.182589 2.664604 4.135036 45 H 3.274046 1.087406 2.157157 2.844983 4.211323 46 H 6.178746 4.173372 2.770778 2.157402 1.088295 47 H 6.753104 4.686827 3.498805 2.163998 1.088418 48 H 5.816564 4.236164 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598629 5.684846 0.000000 20 C 3.586408 2.530903 1.466113 4.218809 0.000000 21 C 4.713986 3.015915 2.496426 3.708662 1.398727 22 C 5.964502 4.393017 3.763986 2.446815 2.417086 23 C 6.305803 5.195763 4.257615 1.427237 2.791573 24 C 5.520898 4.937780 3.753298 2.446975 2.417452 25 C 4.140235 3.760636 2.478907 3.709736 1.398107 26 C 3.835226 6.192162 5.724317 10.263400 6.737372 27 C 4.829023 7.189602 6.533418 10.541573 7.367424 28 C 6.072253 8.468130 7.877779 11.884953 8.743559 29 C 6.522444 8.910947 8.509078 12.905199 9.520549 30 C 5.828072 8.133089 7.910505 12.686973 9.048359 31 C 4.498945 6.780099 6.559991 11.430305 7.715592 32 H 7.054998 8.491503 7.722546 10.091741 8.026203 33 H 5.476280 7.188344 7.020929 11.444611 8.013687 34 H 2.477797 4.222194 3.211613 7.092535 3.809383 35 H 2.117408 4.259053 4.326419 9.774867 5.691086 36 H 3.478919 1.076091 2.207045 6.598468 2.933859 37 H 4.824918 2.719835 2.721745 4.570932 2.155494 38 H 6.851601 5.051569 4.634997 2.666802 3.396735 39 H 6.157437 5.875396 4.619373 2.667673 3.397083 40 H 3.755498 4.031169 2.676361 4.581131 2.144024 41 H 4.849690 7.105761 6.273068 9.809501 6.926050 42 H 7.579714 9.970713 9.581139 13.927793 10.589093 43 H 6.472936 8.681430 8.600557 13.558817 9.809219 44 H 3.045687 4.663145 4.600424 9.538705 5.745194 45 H 2.629418 3.927515 3.453221 7.856563 4.313494 46 H 2.745256 4.784266 4.142025 8.473449 5.015594 47 H 2.699372 4.527247 4.395821 9.380055 5.560171 48 H 3.427709 5.714059 5.375585 10.150995 6.475628 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015900 9.055258 9.003813 7.891239 6.680187 27 C 8.708974 9.622358 9.375602 8.147237 7.054317 28 C 10.085908 11.003939 10.739462 9.492788 8.420483 29 C 10.820838 11.835724 11.699298 10.512299 9.362634 30 C 10.278478 11.387184 11.411156 10.322181 9.090538 31 C 8.922154 10.050142 10.129322 9.089886 7.830309 32 H 8.945914 9.509458 9.230372 8.339615 7.699778 33 H 8.978977 10.029801 10.218223 9.385282 8.257465 34 H 5.153449 6.031260 5.848693 4.709244 3.525530 35 H 6.801671 8.063661 8.378198 7.512120 6.140206 36 H 2.910891 4.235714 5.266983 5.287548 4.292786 37 H 1.080678 2.126283 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862539 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861934 3.384332 2.136881 1.079676 41 H 8.290051 9.091650 8.712550 7.427755 6.432363 42 H 11.895507 12.901764 12.739634 11.533225 10.403173 43 H 10.988152 12.147113 12.256038 11.217135 9.955630 44 H 6.706022 7.876836 8.209123 7.450291 6.202390 45 H 5.305780 6.352942 6.569276 5.800833 4.634876 46 H 6.365128 7.340219 7.213005 6.060428 4.840756 47 H 6.750594 7.895014 8.042821 7.080922 5.780463 48 H 7.781874 8.869205 8.853063 7.736142 6.466573 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380329 32 H 5.149618 5.149228 5.730182 6.281017 6.275881 33 H 3.380928 4.288237 4.716008 4.429889 3.545420 34 H 3.182047 3.591198 4.972927 5.854772 5.615181 35 H 2.708617 3.937672 4.875912 4.948123 4.036923 36 H 7.235131 8.258238 9.529976 9.937615 9.111296 37 H 8.323980 9.154073 10.513227 11.133260 10.468548 38 H 10.034900 10.648839 12.031282 12.830903 12.334171 39 H 8.109411 8.183269 9.480733 10.594549 10.544420 40 H 5.853448 6.107331 7.455482 8.452936 8.277099 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371301 2.159251 1.079847 44 H 2.896233 4.194361 5.172796 5.233394 4.260442 45 H 3.444035 4.433392 5.669202 6.124976 5.452127 46 H 3.360005 3.612952 4.718065 5.485960 5.324533 47 H 3.996496 4.612451 5.524011 5.913599 5.448414 48 H 2.664219 3.039707 3.796372 4.215550 3.950413 31 32 33 34 35 31 C 0.000000 32 H 5.733478 0.000000 33 H 2.923011 4.152120 0.000000 34 H 4.416674 5.373888 5.236184 0.000000 35 H 2.802293 7.008357 4.401449 3.493624 0.000000 36 H 7.761626 9.337874 8.024353 5.258284 5.199080 37 H 9.094261 9.389620 9.049095 5.699758 6.827038 38 H 10.982660 10.326572 10.833203 7.060544 8.936073 39 H 9.384652 8.349653 9.759190 4.970034 8.039363 40 H 7.073610 7.171900 7.730728 2.701241 5.585706 41 H 3.358152 5.069550 4.986178 3.153181 4.414158 42 H 3.376682 6.966386 5.203465 6.903964 5.945639 43 H 2.129215 6.955960 3.776906 6.532769 4.528224 44 H 2.969388 5.152375 2.546130 3.532449 2.452457 45 H 4.131318 4.677436 3.708980 2.391553 3.254603 46 H 4.352976 7.437636 6.384551 2.558642 3.053945 47 H 4.501067 8.581889 6.690658 3.844831 2.509811 48 H 3.199778 7.601566 5.768435 3.657283 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266500 0.000000 38 H 4.687853 2.450184 0.000000 39 H 6.302265 4.943057 4.290438 0.000000 40 H 4.766379 4.285162 4.942096 2.466784 0.000000 41 H 8.179011 8.846162 10.141869 7.359704 5.433511 42 H 10.992786 12.211345 13.901696 11.576837 9.474491 43 H 9.606761 11.093455 13.060323 11.493246 9.188478 44 H 5.523661 6.713978 8.682905 7.990042 5.784123 45 H 4.824693 5.494362 7.201951 6.325351 4.279406 46 H 5.801821 6.805604 8.361161 6.284893 3.967167 47 H 5.430314 6.940097 8.820116 7.494053 5.126223 48 H 6.718577 8.074009 9.858516 7.989539 5.623295 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653855 6.242867 4.712689 0.000000 45 H 4.477377 7.181869 6.118685 1.767529 0.000000 46 H 3.373989 6.437834 6.188010 4.650857 4.329035 47 H 4.722757 6.817270 6.074884 4.768517 4.904860 48 H 3.317559 5.104882 4.705941 4.427622 4.775498 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390044 0.0703933 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4046356538 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3647905029 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000028 0.000002 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 768. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 3556 3308. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1648. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3328 2861. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000051 0.000004380 0.000001497 2 9 0.000002394 0.000003543 0.000001619 3 9 -0.000001765 -0.000001432 -0.000000804 4 8 -0.000000706 -0.000000983 -0.000000464 5 7 0.000003725 -0.000000979 0.000000381 6 7 0.000003549 -0.000002811 -0.000000286 7 7 0.000005849 -0.000002260 0.000000274 8 7 -0.000001267 0.000000963 0.000000049 9 7 -0.000003229 -0.000006340 -0.000002694 10 6 0.000004876 -0.000003668 -0.000000377 11 6 0.000004995 -0.000000804 0.000000575 12 6 0.000002492 0.000000504 0.000000624 13 6 0.000000155 0.000000755 0.000000310 14 6 -0.000000771 0.000002584 0.000000709 15 6 -0.000003051 0.000002792 0.000000406 16 6 -0.000000603 0.000002324 0.000000804 17 6 -0.000000424 0.000002907 0.000000948 18 6 -0.000000920 0.000001160 0.000000116 19 6 -0.000003059 -0.000004890 -0.000002447 20 6 -0.000001475 -0.000000456 -0.000000432 21 6 -0.000000962 -0.000000427 -0.000000244 22 6 -0.000001350 -0.000001962 -0.000000958 23 6 -0.000002288 -0.000003567 -0.000001526 24 6 -0.000002948 -0.000003527 -0.000001617 25 6 -0.000002382 -0.000002067 -0.000001138 26 6 0.000000355 0.000000831 0.000000365 27 6 -0.000000748 -0.000000413 -0.000000229 28 6 -0.000000751 -0.000000173 -0.000000216 29 6 0.000000337 0.000001211 0.000000450 30 6 0.000001314 0.000002518 0.000001129 31 6 0.000001296 0.000002329 0.000000996 32 1 0.000005162 -0.000005162 -0.000000835 33 1 0.000005398 0.000000865 0.000001222 34 1 -0.000001037 -0.000000917 -0.000000513 35 1 -0.000000010 0.000003786 0.000001295 36 1 -0.000000156 0.000003473 0.000001188 37 1 -0.000000198 0.000000770 0.000000240 38 1 -0.000001046 -0.000001870 -0.000000828 39 1 -0.000003674 -0.000004749 -0.000002294 40 1 -0.000002844 -0.000002065 -0.000001209 41 1 -0.000001587 -0.000001495 -0.000000792 42 1 0.000000272 0.000001335 0.000000497 43 1 0.000002181 0.000003637 0.000001628 44 1 0.000003203 0.000001851 0.000001206 45 1 0.000002389 -0.000000011 0.000000388 46 1 -0.000003798 0.000001506 -0.000000164 47 1 -0.000003755 0.000004066 0.000000712 48 1 -0.000003091 0.000002935 0.000000436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006340 RMS 0.000002235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000051 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= -6.37D-12 DEPred=-6.62D-12 R= 9.61D-01 Trust test= 9.61D-01 RLast= 6.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-6.06681324D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052727D-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 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65389 R6 1.83695 -0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 -0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 -0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 -0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 -0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 -0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 -0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 -0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 -0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 -0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 -0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 -0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 -0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 -0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 -0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85596 -0.00000 0.00000 -0.00000 -0.00000 1.85595 A3 1.91577 0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12652 -0.00000 0.00000 -0.00000 -0.00000 2.12652 A5 2.23828 0.00000 0.00000 0.00000 0.00000 2.23828 A6 1.78433 0.00000 0.00000 -0.00000 -0.00000 1.78433 A7 1.78512 0.00000 0.00000 0.00000 0.00000 1.78512 A8 1.95843 0.00000 0.00000 0.00000 0.00000 1.95843 A9 2.01205 -0.00000 0.00000 -0.00000 -0.00000 2.01205 A10 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A11 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A12 1.92748 -0.00000 0.00000 0.00000 0.00000 1.92748 A13 2.13866 0.00000 0.00000 0.00000 0.00000 2.13866 A14 2.21698 -0.00000 0.00000 -0.00000 -0.00000 2.21698 A15 1.97194 -0.00000 0.00000 -0.00000 -0.00000 1.97194 A16 1.87898 0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.88470 0.00000 0.00000 -0.00000 -0.00000 1.88470 A18 1.93174 0.00000 0.00000 0.00000 0.00000 1.93174 A19 1.89592 0.00000 0.00000 -0.00000 -0.00000 1.89592 A20 1.89888 -0.00000 0.00000 0.00000 0.00000 1.89888 A21 1.91452 -0.00000 0.00000 -0.00000 -0.00000 1.91451 A22 1.92787 -0.00000 0.00000 0.00000 0.00000 1.92787 A23 1.86674 0.00000 0.00000 -0.00000 -0.00000 1.86674 A24 1.90099 0.00000 0.00000 0.00000 0.00000 1.90099 A25 1.93940 -0.00000 0.00000 0.00000 0.00000 1.93940 A26 1.91438 -0.00000 0.00000 -0.00000 -0.00000 1.91438 A27 1.94144 -0.00000 0.00000 0.00000 0.00000 1.94144 A28 1.91691 0.00000 0.00000 0.00000 0.00000 1.91691 A29 1.87947 0.00000 0.00000 0.00000 0.00000 1.87947 A30 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A31 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A32 1.89700 0.00000 0.00000 0.00000 0.00000 1.89700 A33 1.91786 -0.00000 0.00000 -0.00000 -0.00000 1.91786 A34 1.92685 -0.00000 0.00000 -0.00000 -0.00000 1.92685 A35 1.92851 0.00000 0.00000 0.00000 0.00000 1.92852 A36 1.89886 0.00000 0.00000 0.00000 0.00000 1.89886 A37 1.89673 -0.00000 0.00000 -0.00000 -0.00000 1.89673 A38 1.89439 -0.00000 0.00000 0.00000 0.00000 1.89439 A39 1.98566 0.00000 0.00000 -0.00000 -0.00000 1.98566 A40 2.14989 0.00000 0.00000 -0.00000 -0.00000 2.14989 A41 2.14761 -0.00000 0.00000 0.00000 0.00000 2.14761 A42 1.92937 -0.00000 0.00000 0.00000 0.00000 1.92937 A43 2.10589 0.00000 0.00000 -0.00000 -0.00000 2.10588 A44 2.24779 0.00000 0.00000 0.00000 0.00000 2.24780 A45 1.98937 0.00000 0.00000 -0.00000 -0.00000 1.98937 A46 2.08545 -0.00000 0.00000 -0.00000 -0.00000 2.08545 A47 2.20833 0.00000 0.00000 0.00000 0.00000 2.20833 A48 2.11579 0.00000 0.00000 0.00000 0.00000 2.11579 A49 2.09186 -0.00000 0.00000 0.00000 0.00000 2.09186 A50 2.07553 -0.00000 0.00000 -0.00000 -0.00000 2.07553 A51 2.10838 -0.00000 0.00000 0.00000 0.00000 2.10838 A52 2.09833 0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07639 0.00000 0.00000 -0.00000 -0.00000 2.07639 A54 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A55 2.10031 -0.00000 0.00000 -0.00000 -0.00000 2.10031 A56 2.09266 0.00000 0.00000 0.00000 0.00000 2.09266 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09549 -0.00000 0.00000 0.00000 0.00000 2.09549 A59 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09396 A60 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A61 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A62 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A63 2.10810 -0.00000 0.00000 0.00000 0.00000 2.10810 A64 2.08179 0.00000 0.00000 0.00000 0.00000 2.08179 A65 2.09327 0.00000 0.00000 -0.00000 -0.00000 2.09327 A66 2.10319 -0.00000 0.00000 -0.00000 -0.00000 2.10319 A67 2.13501 0.00000 0.00000 0.00000 0.00000 2.13501 A68 2.04497 0.00000 0.00000 -0.00000 -0.00000 2.04497 A69 2.08945 -0.00000 0.00000 -0.00000 -0.00000 2.08945 A70 2.09013 -0.00000 0.00000 -0.00000 -0.00000 2.09013 A71 2.10361 0.00000 0.00000 0.00000 0.00000 2.10361 A72 2.06888 -0.00000 0.00000 -0.00000 -0.00000 2.06888 A73 2.07449 -0.00000 0.00000 -0.00000 -0.00000 2.07449 A74 2.13982 0.00000 0.00000 0.00000 0.00000 2.13982 A75 2.06295 -0.00000 0.00000 0.00000 0.00000 2.06295 A76 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A77 2.12099 0.00000 0.00000 0.00000 0.00000 2.12099 A78 2.07770 -0.00000 0.00000 -0.00000 -0.00000 2.07770 A79 2.12204 0.00000 0.00000 0.00000 0.00000 2.12204 A80 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A81 2.07417 0.00000 0.00000 -0.00000 -0.00000 2.07417 A82 2.05734 -0.00000 0.00000 -0.00000 -0.00000 2.05734 A83 2.15148 -0.00000 0.00000 0.00000 0.00000 2.15148 A84 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D2 3.13329 -0.00000 0.00000 -0.00001 -0.00001 3.13328 D3 0.00539 0.00000 0.00000 0.00000 0.00000 0.00539 D4 -3.11981 0.00000 0.00000 -0.00000 -0.00000 -3.11981 D5 1.23305 0.00000 0.00000 0.00001 0.00001 1.23306 D6 -0.86260 -0.00000 0.00000 0.00000 0.00000 -0.86259 D7 -2.94505 0.00000 0.00000 0.00001 0.00001 -2.94505 D8 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D9 3.07635 -0.00000 0.00000 -0.00000 -0.00000 3.07635 D10 -0.00823 -0.00000 0.00000 -0.00000 -0.00000 -0.00823 D11 -3.13780 0.00000 0.00000 0.00000 0.00000 -3.13780 D12 -3.07232 0.00000 0.00000 0.00000 0.00000 -3.07232 D13 0.08129 0.00000 0.00000 0.00001 0.00001 0.08130 D14 -1.35647 -0.00000 0.00000 -0.00002 -0.00002 -1.35649 D15 2.78834 -0.00000 0.00000 -0.00002 -0.00002 2.78831 D16 0.74081 -0.00000 0.00000 -0.00002 -0.00002 0.74078 D17 1.69925 -0.00000 0.00000 -0.00003 -0.00003 1.69922 D18 -0.43913 -0.00000 0.00000 -0.00003 -0.00003 -0.43916 D19 -2.48666 -0.00000 0.00000 -0.00003 -0.00003 -2.48669 D20 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D21 3.13065 -0.00000 0.00000 -0.00000 -0.00000 3.13065 D22 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D23 -3.13520 -0.00000 0.00000 -0.00000 -0.00000 -3.13520 D24 0.00600 0.00000 0.00000 0.00000 0.00000 0.00601 D25 3.13490 -0.00000 0.00000 -0.00000 -0.00000 3.13490 D26 -0.00604 0.00000 0.00000 0.00000 0.00000 -0.00604 D27 -3.13898 0.00000 0.00000 0.00001 0.00001 -3.13897 D28 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D29 -3.13912 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D102 -0.01043 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D103 -0.00195 -0.00000 0.00000 0.00000 0.00000 -0.00195 D104 3.13706 0.00000 0.00000 0.00000 0.00000 3.13706 D105 0.02911 0.00000 0.00000 0.00000 0.00000 0.02911 D106 -3.13400 0.00000 0.00000 0.00000 0.00000 -3.13400 D107 -3.11849 -0.00000 0.00000 -0.00000 -0.00000 -3.11849 D108 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D109 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D110 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D111 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D112 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D113 -3.13831 -0.00000 0.00000 -0.00000 -0.00000 -3.13831 D114 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00169 D115 0.00455 -0.00000 0.00000 -0.00000 -0.00000 0.00455 D116 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D117 -0.00481 -0.00000 0.00000 -0.00000 -0.00000 -0.00481 D118 3.13355 0.00000 0.00000 0.00000 0.00000 3.13356 D119 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D120 -0.00300 -0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12212 0.00000 0.00000 0.00000 0.00000 3.12212 D122 0.00185 0.00000 0.00000 0.00000 0.00000 0.00186 D123 -0.01631 0.00000 0.00000 -0.00000 -0.00000 -0.01631 D124 -3.13658 -0.00000 0.00000 0.00000 0.00000 -3.13658 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 0.000038 0.000004 NO Predicted change in Energy=-2.717117D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901839 8.101485 6.704212 2 9 0 -1.704630 11.027367 3.033235 3 9 0 2.317913 9.179421 -0.077773 4 8 0 1.178725 8.316919 4.486455 5 7 0 1.080401 11.284865 4.982748 6 7 0 2.362982 11.070291 5.339895 7 7 0 2.165401 13.019795 4.214689 8 7 0 -0.479053 7.325837 6.511567 9 7 0 3.573592 4.012755 12.031485 10 6 0 2.969511 12.137806 4.858377 11 6 0 0.983852 12.443664 4.310732 12 6 0 0.046621 10.313062 5.239228 13 6 0 0.063795 9.133632 4.237091 14 6 0 -1.256567 8.316982 4.394175 15 6 0 -1.258391 7.086949 3.485879 16 6 0 -1.425893 7.893491 5.822675 17 6 0 -2.170081 7.374664 8.070935 18 6 0 -0.876431 7.028218 7.795205 19 6 0 2.818879 4.523976 11.315281 20 6 0 0.069650 6.386337 8.713031 21 6 0 -0.206012 6.278538 10.080082 22 6 0 0.689021 5.667093 10.935952 23 6 0 1.889062 5.153209 10.434082 24 6 0 2.177882 5.258818 9.070997 25 6 0 1.273051 5.869984 8.223225 26 6 0 0.190192 9.631059 2.809688 27 6 0 1.219909 9.176777 1.992224 28 6 0 1.314251 9.633866 0.690917 29 6 0 0.417196 10.536717 0.151815 30 6 0 -0.612066 11.000273 0.959339 31 6 0 -0.703519 10.541396 2.257944 32 1 0 4.029061 12.287938 4.982911 33 1 0 0.047288 12.817209 3.931506 34 1 0 1.001542 7.861373 5.326698 35 1 0 -2.084783 8.971402 4.123442 36 1 0 -2.727154 7.231297 8.980379 37 1 0 -1.121369 6.686690 10.484307 38 1 0 0.469718 5.590234 11.990832 39 1 0 3.104912 4.861036 8.684492 40 1 0 1.490057 5.946679 7.168367 41 1 0 1.939317 8.473077 2.379000 42 1 0 0.526698 10.868977 -0.869554 43 1 0 -1.338848 11.711808 0.596603 44 1 0 -0.907935 10.830815 5.206113 45 1 0 0.197111 9.919365 6.241628 46 1 0 -0.406011 6.452288 3.720486 47 1 0 -2.172328 6.512840 3.626490 48 1 0 -1.194033 7.384740 2.440871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844602 0.000000 3 F 8.625722 5.410557 0.000000 4 O 4.649286 4.215698 4.782660 0.000000 5 N 5.381039 3.409297 5.619004 3.010760 0.000000 6 N 6.196250 4.676322 5.738340 3.116389 1.348558 7 N 7.487617 4.510293 5.761680 4.812943 2.185662 8 N 2.551202 5.225147 7.394471 2.798491 4.521404 9 N 9.328920 12.571114 13.225176 9.010476 10.429970 10 C 7.360145 5.139243 5.791563 4.236085 2.076466 11 C 6.299354 3.296336 5.629740 4.135079 1.343035 12 C 3.966190 2.905773 5.891894 2.415142 1.441834 13 C 3.993369 2.857066 4.868387 1.404376 2.493452 14 C 2.844227 3.065796 5.789562 2.437040 3.823110 15 C 3.753381 3.991354 5.465163 2.907493 5.033196 16 C 1.731700 4.204741 7.105279 2.957839 4.299815 17 C 1.712212 6.239977 9.476322 4.995082 5.949135 18 C 2.538591 6.273393 8.764433 4.102711 5.464261 19 C 8.172340 11.460738 12.317703 7.981816 9.425121 20 C 3.975781 7.546345 9.493906 4.777148 6.239568 21 C 4.689042 8.628747 10.861276 6.112377 7.259544 22 C 6.060377 9.844544 11.674411 6.989807 8.194705 23 C 6.749593 10.109050 11.264697 6.774061 8.244282 24 C 6.283787 9.208942 9.954432 5.600742 7.364203 25 C 4.971589 7.899442 8.997259 4.467643 6.313378 26 C 5.202650 2.364317 3.615052 2.348555 2.872236 27 C 6.351999 3.614043 2.343183 2.638606 3.661520 28 C 7.502220 4.067178 1.343407 4.019804 4.604378 29 C 7.738233 3.611850 2.346847 4.929151 4.933303 30 C 6.830051 2.344242 3.602206 4.779945 4.374158 31 C 5.527665 1.356269 4.054578 3.668434 3.340610 32 H 8.278081 6.185910 6.180730 4.913234 3.114602 33 H 6.214764 2.660760 5.870567 4.673406 2.126149 34 H 4.146273 4.754666 5.716501 0.972072 3.441630 35 H 2.843362 2.357978 6.089106 3.348225 4.013591 36 H 2.443088 7.129111 10.549787 6.052257 6.849084 37 H 4.411444 8.642924 11.384195 6.627390 7.500544 38 H 6.754415 10.701810 12.725930 8.015807 9.050690 39 H 7.106551 9.648421 9.800260 5.768608 7.685515 40 H 4.913998 7.288259 7.977625 3.592717 5.782818 41 H 6.502486 4.497862 2.584180 2.245942 3.927263 42 H 8.762180 4.498407 2.586498 5.968666 5.893130 43 H 7.265002 2.557230 4.498852 5.744074 5.027257 44 H 3.697187 2.322661 6.407234 3.345404 2.051716 45 H 3.622453 3.890768 6.706724 2.571387 2.056592 46 H 4.225118 4.805212 5.411449 2.564166 5.211192 47 H 3.539541 4.577297 6.402693 3.901769 5.932277 48 H 4.648269 3.725631 4.679552 3.268540 5.181232 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844680 6.685054 0.000000 9 N 9.800601 12.008833 7.607229 0.000000 10 C 1.318834 1.356036 6.146599 10.855176 0.000000 11 C 2.201665 1.318032 5.759855 11.721647 2.082381 12 C 2.439069 3.586824 3.289179 9.913029 3.466702 13 C 3.202045 4.418089 2.955681 9.964669 4.225429 14 C 4.645023 5.818808 2.463787 10.009261 5.716110 15 C 5.693745 6.888553 3.133564 10.287181 6.728303 16 C 4.967968 6.462352 1.301272 8.865905 6.185762 17 C 6.454836 8.095341 2.300780 7.744557 7.708661 18 C 5.732425 7.613923 1.376304 6.844106 7.037337 19 C 8.875096 11.091636 6.465481 1.159261 9.984223 20 C 6.211026 8.284324 2.455643 5.378069 7.506460 21 C 7.213183 9.245052 3.729032 4.819455 8.466473 22 C 7.956919 10.070616 4.867341 3.501110 9.165570 23 C 7.822225 10.031969 5.070938 2.586497 9.002247 24 C 6.908589 9.155143 4.228776 3.502166 8.105141 25 C 6.045225 8.245268 2.849412 4.821269 7.313396 26 C 3.632403 4.166414 4.412012 11.316107 4.266793 27 C 4.012345 4.538952 5.170775 11.532290 4.477011 28 C 4.977564 4.960437 6.513286 12.857292 5.135886 29 C 5.566593 5.072360 7.180491 13.915871 5.588338 30 C 5.295761 4.731817 6.659310 13.745456 5.415180 31 C 4.379678 4.266381 5.336995 12.507555 4.775136 32 H 2.094258 2.144530 6.876215 10.879729 1.077355 33 H 3.224550 2.146541 6.090067 12.472485 3.140075 34 H 3.485807 5.403744 1.970501 8.147482 4.730761 35 H 5.066331 5.870424 3.315025 10.915242 6.009337 36 H 7.341695 8.952966 3.340348 7.705041 8.574189 37 H 7.604054 9.498378 4.074769 5.620173 8.837480 38 H 8.823289 10.887704 5.825360 3.481972 9.999578 39 H 7.091660 9.350250 4.862268 3.484480 8.222461 40 H 5.509692 7.694756 2.492159 5.633036 6.771623 41 H 3.961302 4.908514 4.923696 10.758057 4.543000 42 H 6.478404 5.758549 8.249019 14.924079 6.355034 43 H 6.050942 5.203954 7.413689 14.634343 6.075044 44 H 3.282400 3.901276 3.764707 10.637468 4.106548 45 H 2.613188 4.194676 2.693781 8.933706 3.810651 46 H 5.622789 7.070257 2.925501 9.532117 6.709251 47 H 6.653958 7.842342 3.442646 10.483795 7.719864 48 H 5.885574 6.796033 4.133429 11.228553 6.765432 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436312 1.547783 0.000000 14 C 4.696376 2.529180 1.560432 0.000000 15 C 5.865358 3.896805 2.549785 1.529047 0.000000 16 C 5.366276 2.891890 2.504235 1.499542 2.477737 17 C 7.055578 4.643977 4.773105 3.903977 4.683663 18 C 6.702929 4.263243 4.239925 3.656832 4.326619 19 C 10.730913 8.838403 8.884830 8.882447 9.191980 20 C 7.543687 5.242806 5.251829 4.913121 5.438536 21 C 8.527013 6.306748 6.508833 6.130942 6.726406 22 C 9.481687 7.379050 7.568523 7.321343 7.830197 23 C 9.563763 7.550178 7.588022 7.508989 7.869138 24 C 8.701025 6.691047 6.546006 6.558998 6.807611 25 C 7.655358 5.490839 5.291783 5.200806 5.507417 26 C 3.285388 2.527530 1.516868 2.516051 3.004683 27 C 4.012948 3.634664 2.525448 3.555496 3.569363 28 C 4.594256 4.770254 3.793312 4.696531 4.573519 29 C 4.610220 5.105792 4.333937 5.072112 5.081778 30 C 3.982733 4.384470 3.832075 4.406079 4.702685 31 C 3.267993 3.082678 2.547076 3.133268 3.707953 32 H 3.122399 4.452601 5.121448 6.637241 7.566276 33 H 1.077265 2.825046 3.696268 4.708093 5.894001 34 H 4.693601 2.632547 1.919702 2.485203 3.015898 35 H 4.637694 2.754617 2.157689 1.089726 2.154199 36 H 7.921233 5.584560 5.822977 4.937064 5.689256 37 H 8.699870 6.482718 6.813211 6.306016 7.011204 38 H 10.306200 8.250349 8.534690 8.253751 8.806857 39 H 9.006938 7.137757 6.876252 7.026584 7.142736 40 H 7.115696 4.987022 4.558867 4.567101 4.734437 41 H 4.517750 3.892140 2.721473 3.781398 3.656756 42 H 5.433598 6.152782 5.413272 6.115518 6.038217 43 H 4.441317 5.042814 4.676275 5.094425 5.453779 44 H 2.642319 1.086435 2.182589 2.664609 4.135040 45 H 3.274050 1.087406 2.157156 2.844978 4.211321 46 H 6.178729 4.173371 2.770776 2.157402 1.088295 47 H 6.753098 4.686827 3.498804 2.163998 1.088418 48 H 5.816552 4.236165 2.804845 2.165268 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598631 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713989 3.015913 2.496426 3.708662 1.398727 22 C 5.964505 4.393016 3.763987 2.446815 2.417087 23 C 6.305803 5.195765 4.257615 1.427237 2.791573 24 C 5.520895 4.937784 3.753298 2.446974 2.417453 25 C 4.140232 3.760640 2.478907 3.709735 1.398107 26 C 3.835227 6.192167 5.724321 10.263402 6.737375 27 C 4.829021 7.189602 6.533417 10.541568 7.367422 28 C 6.072251 8.468130 7.877778 11.884948 8.743557 29 C 6.522443 8.910951 8.509080 12.905197 9.520549 30 C 5.828074 8.133096 7.910510 12.686976 9.048364 31 C 4.498948 6.780108 6.559998 11.430310 7.715599 32 H 7.054990 8.491497 7.722532 10.091707 8.026184 33 H 5.476292 7.188386 7.020957 11.444630 8.013713 34 H 2.477794 4.222193 3.211613 7.092536 3.809384 35 H 2.117408 4.259055 4.326421 9.774868 5.691087 36 H 3.478919 1.076091 2.207046 6.598472 2.933862 37 H 4.824927 2.719829 2.721747 4.570931 2.155495 38 H 6.851605 5.051566 4.634997 2.666802 3.396735 39 H 6.157432 5.875401 4.619373 2.667672 3.397083 40 H 3.755493 4.031176 2.676363 4.581130 2.144025 41 H 4.849686 7.105758 6.273064 9.809493 6.926045 42 H 7.579713 9.970716 9.581140 13.927790 10.589093 43 H 6.472939 8.681440 8.600564 13.558823 9.809226 44 H 3.045701 4.663174 4.600449 9.538726 5.745218 45 H 2.629416 3.927527 3.453234 7.856580 4.313510 46 H 2.745255 4.784259 4.142020 8.473442 5.015587 47 H 2.699369 4.527233 4.395810 9.380044 5.560159 48 H 3.427709 5.714053 5.375581 10.150990 6.475624 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782270 2.421044 1.397344 0.000000 25 C 2.408830 2.782291 2.404397 1.382375 0.000000 26 C 8.015922 9.055277 9.003816 7.891222 6.680169 27 C 8.708989 9.622370 9.375598 8.147217 7.054295 28 C 10.085922 11.003951 10.739458 9.492767 8.420461 29 C 10.820857 11.835740 11.699298 10.512280 9.362614 30 C 10.278503 11.387206 11.411160 10.322166 9.090521 31 C 8.922181 10.050166 10.129328 9.089873 7.830294 32 H 8.945942 9.509477 9.230342 8.339534 7.699699 33 H 8.979051 10.029867 10.218245 9.385257 8.257438 34 H 5.153466 6.031274 5.848694 4.709229 3.525509 35 H 6.801680 8.063668 8.378199 7.512116 6.140200 36 H 2.910885 4.235711 5.266987 5.287556 4.292795 37 H 1.080678 2.126282 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398984 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384331 2.136880 1.079676 41 H 8.290060 9.091657 8.712543 7.427732 6.432338 42 H 11.895525 12.901780 12.739632 11.533206 10.403153 43 H 10.988180 12.147138 12.256044 11.217121 9.955615 44 H 6.706078 7.876887 8.209145 7.450284 6.202379 45 H 5.305832 6.352990 6.569294 5.800817 4.634853 46 H 6.365112 7.340203 7.212998 6.060432 4.840763 47 H 6.750566 7.894988 8.042810 7.080928 5.780473 48 H 7.781865 8.869195 8.853058 7.736144 6.466576 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385749 1.380328 32 H 5.149642 5.149258 5.730227 6.281069 6.275928 33 H 3.380894 4.288193 4.715961 4.429846 3.545389 34 H 3.182046 3.591196 4.972924 5.854770 5.615180 35 H 2.708618 3.937672 4.875912 4.948124 4.036925 36 H 7.235136 8.258239 9.529977 9.937619 9.111304 37 H 8.324018 9.154102 10.513257 11.133296 10.468591 38 H 10.034929 10.648860 12.031303 12.830930 12.334205 39 H 8.109380 8.183233 9.480696 10.594515 10.544390 40 H 5.853408 6.107288 7.455441 8.452897 8.277062 41 H 2.141461 1.078118 2.141906 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400768 3.862819 3.371302 2.159251 1.079847 44 H 2.896230 4.194358 5.172793 5.233392 4.260440 45 H 3.444036 4.433395 5.669206 6.124980 5.452129 46 H 3.359999 3.612941 4.718052 5.485949 5.324524 47 H 3.996493 4.612446 5.524004 5.913593 5.448410 48 H 2.664217 3.039703 3.796365 4.215541 3.950405 31 32 33 34 35 31 C 0.000000 32 H 5.733512 0.000000 33 H 2.922985 4.152119 0.000000 34 H 4.416674 5.373875 5.236169 0.000000 35 H 2.802295 7.008365 4.401454 3.493621 0.000000 36 H 7.761636 9.337869 8.024403 5.258284 5.199080 37 H 9.094306 9.389689 9.049210 5.699786 6.827054 38 H 10.982695 10.326621 10.833297 7.060565 8.936083 39 H 9.384624 8.349529 9.759130 4.970007 8.039354 40 H 7.073574 7.171773 7.730655 2.701193 5.585695 41 H 3.358152 5.069571 4.986134 3.153178 4.414158 42 H 3.376682 6.966444 5.203424 6.903962 5.945640 43 H 2.129215 6.956009 3.776885 6.532769 4.528227 44 H 2.969386 5.152374 2.546141 3.532453 2.452461 45 H 4.131319 4.677429 3.708990 2.391555 3.254595 46 H 4.352970 7.437633 6.384530 2.558641 3.053945 47 H 4.501065 8.581891 6.690650 3.844828 2.509811 48 H 3.199772 7.601580 5.768413 3.657284 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266482 0.000000 38 H 4.687846 2.450182 0.000000 39 H 6.302275 4.943056 4.290438 0.000000 40 H 4.766392 4.285163 4.942096 2.466782 0.000000 41 H 8.179008 8.846185 10.141884 7.359666 5.433466 42 H 10.992790 12.211380 13.901722 11.576801 9.474452 43 H 9.606772 11.093502 13.060360 11.493216 9.188443 44 H 5.523691 6.714064 8.682973 7.990014 5.784080 45 H 4.824706 5.494443 7.202016 6.325313 4.279344 46 H 5.801813 6.805583 8.361140 6.284904 3.967190 47 H 5.430299 6.940057 8.820080 7.494071 5.126255 48 H 6.718569 8.073997 9.858503 7.989544 5.623307 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517984 0.000000 44 H 4.653853 6.242864 4.712687 0.000000 45 H 4.477380 7.181873 6.118687 1.767529 0.000000 46 H 3.373979 6.437821 6.188002 4.650861 4.329034 47 H 4.722752 6.817263 6.074880 4.768522 4.904856 48 H 3.317557 5.104873 4.705933 4.427623 4.775496 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390041 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4041378812 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3642927353 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000053 -0.000005 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1365 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2369 627. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000091 0.000004182 0.000001391 2 9 0.000002405 0.000003542 0.000001656 3 9 -0.000001779 -0.000001407 -0.000000779 4 8 -0.000000953 -0.000000864 -0.000000458 5 7 0.000003865 -0.000000927 0.000000267 6 7 0.000003632 -0.000002904 -0.000000453 7 7 0.000005783 -0.000002342 0.000000171 8 7 -0.000001091 0.000000766 0.000000177 9 7 -0.000003246 -0.000006277 -0.000002748 10 6 0.000004893 -0.000003679 -0.000000238 11 6 0.000005089 -0.000000280 0.000000870 12 6 0.000002360 0.000000386 0.000000545 13 6 0.000000629 0.000000537 0.000000265 14 6 -0.000000954 0.000002461 0.000000793 15 6 -0.000002934 0.000002782 0.000000425 16 6 -0.000000920 0.000002616 0.000000547 17 6 -0.000000351 0.000002958 0.000000922 18 6 -0.000001082 0.000001113 0.000000246 19 6 -0.000002795 -0.000005155 -0.000002085 20 6 -0.000001439 -0.000000456 -0.000000333 21 6 -0.000000989 -0.000000380 -0.000000384 22 6 -0.000001386 -0.000001880 -0.000000867 23 6 -0.000002457 -0.000003437 -0.000001684 24 6 -0.000002867 -0.000003615 -0.000001750 25 6 -0.000002517 -0.000002025 -0.000001132 26 6 0.000000186 0.000000971 0.000000338 27 6 -0.000000741 -0.000000330 -0.000000379 28 6 -0.000000654 -0.000000280 -0.000000098 29 6 0.000000211 0.000001294 0.000000475 30 6 0.000001408 0.000002492 0.000000974 31 6 0.000001340 0.000002248 0.000001131 32 1 0.000005134 -0.000005154 -0.000000868 33 1 0.000005349 0.000000662 0.000001222 34 1 -0.000000966 -0.000000927 -0.000000464 35 1 -0.000000017 0.000003845 0.000001281 36 1 -0.000000101 0.000003508 0.000001130 37 1 -0.000000160 0.000000856 0.000000230 38 1 -0.000000992 -0.000001840 -0.000000805 39 1 -0.000003681 -0.000004804 -0.000002275 40 1 -0.000002880 -0.000002097 -0.000001237 41 1 -0.000001568 -0.000001524 -0.000000818 42 1 0.000000264 0.000001344 0.000000506 43 1 0.000002202 0.000003629 0.000001629 44 1 0.000003095 0.000001840 0.000001163 45 1 0.000002362 0.000000027 0.000000474 46 1 -0.000003847 0.000001499 -0.000000171 47 1 -0.000003807 0.000004027 0.000000706 48 1 -0.000003128 0.000002998 0.000000489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006277 RMS 0.000002236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000063 Search for a local minimum. Step number 128 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 DE= 3.73D-11 DEPred=-2.72D-11 R=-1.37D+00 Trust test=-1.37D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-8.29103744D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052723D-03 Quartic linear search produced a step of -0.80578. Iteration 1 RMS(Cart)= 0.00002975 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 -0.00000 0.00000 -0.00000 3.27244 R2 3.23561 -0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 -0.00000 -0.00000 0.00000 0.00000 2.53867 R5 2.65389 -0.00000 -0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 0.00000 -0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 0.00000 0.00000 -0.00000 0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 0.00000 0.00000 -0.00000 0.00000 2.45905 R14 2.60084 0.00000 -0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 -0.00000 -0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 -0.00000 -0.00000 0.00000 -0.00000 2.03591 R17 2.03574 -0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 0.00000 0.00000 -0.00000 0.00000 2.92489 R19 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 0.00000 0.00000 -0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 -0.00000 0.00000 2.94879 R22 2.86647 0.00000 -0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 -0.00000 -0.00000 0.00000 -0.00000 2.88948 R24 2.83372 -0.00000 -0.00000 0.00000 -0.00000 2.83372 R25 2.05928 0.00000 -0.00000 0.00000 0.00000 2.05928 R26 2.05658 -0.00000 -0.00000 0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 -0.00000 -0.00000 0.00000 -0.00000 2.05699 R29 2.58387 -0.00000 -0.00000 0.00000 -0.00000 2.58387 R30 2.03352 -0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 0.00000 -0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 0.00000 0.00000 -0.00000 0.00000 2.69709 R33 2.64321 -0.00000 -0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 -0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 0.00000 0.00000 -0.00000 0.00000 2.60992 R36 2.04219 -0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 0.00000 0.00000 -0.00000 0.00000 2.04123 R39 2.64060 0.00000 0.00000 -0.00000 0.00000 2.64060 R40 2.61231 0.00000 0.00000 -0.00000 0.00000 2.61231 R41 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 0.00000 0.00000 -0.00000 0.00000 2.62865 R44 2.62655 -0.00000 -0.00000 0.00000 -0.00000 2.62655 R45 2.61249 -0.00000 -0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 0.00000 0.00000 -0.00000 0.00000 2.03735 R47 2.61198 0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 -0.00000 -0.00000 0.00000 -0.00000 2.62281 R49 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 -0.00000 -0.00000 0.00000 0.00000 2.04062 A1 1.56190 0.00000 0.00000 -0.00000 0.00000 1.56190 A2 1.85595 0.00000 0.00000 -0.00000 0.00000 1.85595 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12652 0.00000 0.00000 0.00000 0.00000 2.12652 A5 2.23828 -0.00000 -0.00000 -0.00000 -0.00000 2.23828 A6 1.78433 -0.00000 0.00000 0.00000 0.00000 1.78433 A7 1.78512 -0.00000 -0.00000 0.00000 -0.00000 1.78512 A8 1.95843 -0.00000 -0.00000 0.00000 -0.00000 1.95843 A9 2.01205 0.00000 0.00000 -0.00000 -0.00000 2.01205 A10 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A11 2.15007 -0.00000 -0.00000 -0.00000 -0.00000 2.15007 A12 1.92748 -0.00000 -0.00000 -0.00000 -0.00000 1.92748 A13 2.13866 -0.00000 -0.00000 0.00000 -0.00000 2.13866 A14 2.21698 0.00000 0.00000 -0.00000 0.00000 2.21698 A15 1.97194 0.00000 0.00000 -0.00000 0.00000 1.97194 A16 1.87898 -0.00000 -0.00000 -0.00000 -0.00000 1.87898 A17 1.88470 -0.00000 0.00000 0.00000 0.00000 1.88470 A18 1.93174 -0.00000 -0.00000 -0.00000 -0.00000 1.93174 A19 1.89592 -0.00000 0.00000 0.00000 0.00000 1.89592 A20 1.89888 0.00000 -0.00000 0.00000 -0.00000 1.89888 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.103227D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901842 8.101465 6.704200 2 9 0 -1.704623 11.027364 3.033244 3 9 0 2.317924 9.179439 -0.077771 4 8 0 1.178728 8.316907 4.486451 5 7 0 1.080397 11.284861 4.982747 6 7 0 2.362988 11.070284 5.339857 7 7 0 2.165370 13.019813 4.214702 8 7 0 -0.479052 7.325830 6.511563 9 7 0 3.573587 4.012767 12.031496 10 6 0 2.969500 12.137813 4.858351 11 6 0 0.983826 12.443676 4.310761 12 6 0 0.046626 10.313049 5.239232 13 6 0 0.063800 9.133622 4.237090 14 6 0 -1.256564 8.316974 4.394170 15 6 0 -1.258388 7.086945 3.485869 16 6 0 -1.425892 7.893480 5.822668 17 6 0 -2.170085 7.374649 8.070926 18 6 0 -0.876432 7.028210 7.795200 19 6 0 2.818875 4.523984 11.315290 20 6 0 0.069649 6.386334 8.713030 21 6 0 -0.205993 6.278584 10.080088 22 6 0 0.689039 5.667142 10.935962 23 6 0 1.889059 5.153214 10.434087 24 6 0 2.177859 5.258776 9.070994 25 6 0 1.273029 5.869938 8.223219 26 6 0 0.190198 9.631058 2.809690 27 6 0 1.219916 9.176782 1.992225 28 6 0 1.314260 9.633878 0.690921 29 6 0 0.417206 10.536733 0.151824 30 6 0 -0.612057 11.000285 0.959349 31 6 0 -0.703512 10.541399 2.257951 32 1 0 4.029052 12.287946 4.982861 33 1 0 0.047251 12.817223 3.931566 34 1 0 1.001547 7.861362 5.326695 35 1 0 -2.084779 8.971396 4.123438 36 1 0 -2.727159 7.231276 8.980368 37 1 0 -1.121333 6.686775 10.484315 38 1 0 0.469752 5.590322 11.990847 39 1 0 3.104873 4.860959 8.684486 40 1 0 1.490019 5.946598 7.168354 41 1 0 1.939324 8.473078 2.378996 42 1 0 0.526709 10.869000 -0.869543 43 1 0 -1.338838 11.711821 0.596618 44 1 0 -0.907934 10.830795 5.206125 45 1 0 0.197125 9.919350 6.241630 46 1 0 -0.406010 6.452281 3.720475 47 1 0 -2.172326 6.512836 3.626476 48 1 0 -1.194028 7.384740 2.440862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844599 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649288 4.215698 4.782661 0.000000 5 N 5.381045 3.409283 5.618996 3.010770 0.000000 6 N 6.196269 4.676298 5.738294 3.116386 1.348558 7 N 7.487616 4.510271 5.761690 4.812966 2.185662 8 N 2.551202 5.225140 7.394475 2.798490 4.521404 9 N 9.328919 12.571103 13.225185 9.010476 10.429967 10 C 7.360158 5.139216 5.791530 4.236095 2.076466 11 C 6.299346 3.296323 5.629767 4.135103 1.343035 12 C 3.966195 2.905771 5.891891 2.415144 1.441834 13 C 3.993371 2.857066 4.868387 1.404375 2.493452 14 C 2.844226 3.065794 5.789565 2.437040 3.823110 15 C 3.753378 3.991354 5.465168 2.907491 5.033196 16 C 1.731700 4.204737 7.105281 2.957839 4.299817 17 C 1.712212 6.239970 9.476326 4.995084 5.949138 18 C 2.538591 6.273385 8.764437 4.102711 5.464261 19 C 8.172339 11.460727 12.317712 7.981815 9.425118 20 C 3.975781 7.546335 9.493911 4.777147 6.239566 21 C 4.689042 8.628720 10.861271 6.112363 7.259510 22 C 6.060376 9.844519 11.674408 6.989795 8.194675 23 C 6.749591 10.109039 11.264704 6.774061 8.244279 24 C 6.283786 9.208947 9.954452 5.600755 7.364230 25 C 4.971587 7.899449 8.997278 4.467659 6.313411 26 C 5.202651 2.364317 3.615052 2.348555 2.872229 27 C 6.352000 3.614043 2.343183 2.638607 3.661515 28 C 7.502222 4.067178 1.343407 4.019805 4.604368 29 C 7.738232 3.611850 2.346847 4.929152 4.933289 30 C 6.830050 2.344243 3.602206 4.779945 4.374142 31 C 5.527663 1.356269 4.054578 3.668433 3.340596 32 H 8.278099 6.185880 6.180678 4.913240 3.114602 33 H 6.214743 2.660759 5.870623 4.673434 2.126148 34 H 4.146277 4.754666 5.716504 0.972072 3.441637 35 H 2.843361 2.357975 6.089107 3.348225 4.013586 36 H 2.443089 7.129106 10.549790 6.052259 6.849088 37 H 4.411443 8.642882 11.384178 6.627366 7.500484 38 H 6.754416 10.701775 12.725920 8.015789 9.050643 39 H 7.106549 9.648438 9.800291 5.768631 7.685564 40 H 4.913994 7.288283 7.977657 3.592753 5.782882 41 H 6.502490 4.497863 2.584180 2.245943 3.927263 42 H 8.762179 4.498407 2.586498 5.968666 5.893116 43 H 7.264999 2.557231 4.498852 5.744074 5.027239 44 H 3.697180 2.322663 6.407237 3.345403 2.051715 45 H 3.622468 3.890769 6.706719 2.571385 2.056594 46 H 4.225115 4.805213 5.411458 2.564165 5.211196 47 H 3.539537 4.577296 6.402699 3.901768 5.932277 48 H 4.648265 3.725632 4.679557 3.268537 5.181229 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844690 6.685057 0.000000 9 N 9.800619 12.008840 7.607229 0.000000 10 C 1.318834 1.356036 6.146609 10.855197 0.000000 11 C 2.201665 1.318032 5.759851 11.721639 2.082381 12 C 2.439070 3.586825 3.289171 9.913015 3.466703 13 C 3.202034 4.418097 2.955678 9.964664 4.225425 14 C 4.645019 5.818810 2.463787 10.009261 5.716108 15 C 5.693736 6.888559 3.133569 10.287191 6.728299 16 C 4.967978 6.462354 1.301272 8.865905 6.185770 17 C 6.454859 8.095339 2.300780 7.744555 7.708678 18 C 5.732443 7.613924 1.376304 6.844105 7.037351 19 C 8.875115 11.091642 6.465481 1.159261 9.984244 20 C 6.211045 8.284325 2.455643 5.378069 7.506476 21 C 7.213171 9.245014 3.729028 4.819455 8.466455 22 C 7.956911 10.070584 4.867338 3.501110 9.165557 23 C 7.822244 10.031973 5.070937 2.586497 9.002267 24 C 6.908638 9.155186 4.228779 3.502166 8.105196 25 C 6.045277 8.245313 2.849416 4.821269 7.313453 26 C 3.632373 4.166417 4.412011 11.316105 4.266773 27 C 4.012307 4.538963 5.170777 11.532293 4.476989 28 C 4.977519 4.960441 6.513288 12.857297 5.135852 29 C 5.566546 5.072351 7.180492 13.915872 5.588297 30 C 5.295719 4.731799 6.659308 13.745452 5.415140 31 C 4.379644 4.266368 5.336992 12.507549 4.775105 32 H 2.094259 2.144530 6.876230 10.879765 1.077355 33 H 3.224549 2.146541 6.090056 12.472465 3.140075 34 H 3.485811 5.403761 1.970502 8.147480 4.730774 35 H 5.066323 5.870416 3.315025 10.915241 6.009328 36 H 7.341723 8.952965 3.340348 7.705037 8.574209 37 H 7.604018 9.498307 4.074761 5.620175 8.837432 38 H 8.823264 10.887649 5.825356 3.481971 9.999544 39 H 7.091731 9.350323 4.862273 3.484480 8.222544 40 H 5.509776 7.694838 2.492167 5.633037 6.771715 41 H 3.961271 4.908535 4.923701 10.758064 4.542988 42 H 6.478355 5.758538 8.249020 14.924081 6.354989 43 H 6.050902 5.203927 7.413686 14.634337 6.075000 44 H 3.282403 3.901271 3.764690 10.637445 4.106548 45 H 2.613198 4.194675 2.693776 8.933687 3.810657 46 H 5.622784 7.070271 2.925507 9.532130 6.709255 47 H 6.653952 7.842345 3.442654 10.483808 7.719861 48 H 5.885556 6.796037 4.133433 11.228563 6.765421 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436325 1.547783 0.000000 14 C 4.696379 2.529180 1.560433 0.000000 15 C 5.865368 3.896805 2.549785 1.529047 0.000000 16 C 5.366273 2.891889 2.504235 1.499542 2.477738 17 C 7.055567 4.643974 4.773105 3.903977 4.683664 18 C 6.702920 4.263235 4.239922 3.656831 4.326623 19 C 10.730905 8.838389 8.884825 8.882447 9.191989 20 C 7.543677 5.242794 5.251825 4.913121 5.438543 21 C 8.526966 6.306711 6.508814 6.130937 6.726418 22 C 9.481645 7.379016 7.568507 7.321340 7.830210 23 C 9.563755 7.550164 7.588017 7.508990 7.869147 24 C 8.701052 6.691056 6.546015 6.559003 6.807614 25 C 7.655389 5.490854 5.291795 5.200811 5.507418 26 C 3.285404 2.527528 1.516868 2.516051 3.004685 27 C 4.012973 3.634662 2.525448 3.555498 3.569368 28 C 4.594278 4.770251 3.793312 4.696533 4.573524 29 C 4.610233 5.105789 4.333937 5.072114 5.081783 30 C 3.982736 4.384467 3.832074 4.406080 4.702688 31 C 3.267995 3.082675 2.547075 3.133268 3.707955 32 H 3.122399 4.452602 5.121441 6.637238 7.566269 33 H 1.077265 2.825045 3.696287 4.708098 5.894017 34 H 4.693616 2.632545 1.919702 2.485206 3.015902 35 H 4.637688 2.754617 2.157690 1.089726 2.154199 36 H 7.921221 5.584560 5.822977 4.937064 5.689256 37 H 8.699791 6.482661 6.813180 6.306005 7.011217 38 H 10.306137 8.250303 8.534666 8.253745 8.806872 39 H 9.006992 7.137782 6.876272 7.026591 7.142736 40 H 7.115763 4.987063 4.558897 4.567111 4.734430 41 H 4.517780 3.892139 2.721474 3.781401 3.656760 42 H 5.433609 6.152779 5.413272 6.115519 6.038222 43 H 4.441311 5.042811 4.676275 5.094425 5.453782 44 H 2.642312 1.086435 2.182588 2.664604 4.135035 45 H 3.274045 1.087406 2.157157 2.844984 4.211325 46 H 6.178745 4.173372 2.770776 2.157402 1.088295 47 H 6.753103 4.686828 3.498804 2.163998 1.088418 48 H 5.816562 4.236164 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598629 5.684846 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713986 3.015915 2.496426 3.708662 1.398727 22 C 5.964502 4.393017 3.763986 2.446815 2.417086 23 C 6.305803 5.195763 4.257615 1.427237 2.791573 24 C 5.520897 4.937780 3.753298 2.446974 2.417452 25 C 4.140234 3.760636 2.478907 3.709735 1.398107 26 C 3.835227 6.192167 5.724319 10.263399 6.737372 27 C 4.829023 7.189604 6.533418 10.541572 7.367424 28 C 6.072252 8.468132 7.877779 11.884952 8.743559 29 C 6.522444 8.910950 8.509079 12.905198 9.520549 30 C 5.828073 8.133094 7.910507 12.686972 9.048360 31 C 4.498946 6.780105 6.559994 11.430305 7.715593 32 H 7.055000 8.491522 7.722555 10.091743 8.026210 33 H 5.476282 7.188359 7.020935 11.444610 8.013690 34 H 2.477798 4.222197 3.211614 7.092534 3.809384 35 H 2.117408 4.259054 4.326419 9.774867 5.691086 36 H 3.478919 1.076091 2.207046 6.598468 2.933860 37 H 4.824919 2.719834 2.721745 4.570932 2.155494 38 H 6.851601 5.051569 4.634997 2.666802 3.396735 39 H 6.157436 5.875396 4.619372 2.667672 3.397083 40 H 3.755497 4.031170 2.676362 4.581131 2.144024 41 H 4.849690 7.105762 6.273068 9.809500 6.926050 42 H 7.579714 9.970716 9.581139 13.927792 10.589093 43 H 6.472937 8.681436 8.600559 13.558817 9.809220 44 H 3.045690 4.663160 4.600430 9.538703 5.745197 45 H 2.629423 3.927533 3.453229 7.856562 4.313498 46 H 2.745255 4.784260 4.142025 8.473454 5.015596 47 H 2.699371 4.527236 4.395818 9.380058 5.560170 48 H 3.427709 5.714054 5.375585 10.150999 6.475630 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398588 0.000000 24 C 2.782271 2.421044 1.397344 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015905 9.055262 9.003813 7.891234 6.680182 27 C 8.708978 9.622361 9.375601 8.147232 7.054312 28 C 10.085912 11.003942 10.739461 9.492784 8.420478 29 C 10.820842 11.835727 11.699298 10.512294 9.362629 30 C 10.278483 11.387188 11.411156 10.322177 9.090534 31 C 8.922160 10.050146 10.129322 9.089882 7.830305 32 H 8.945936 9.509477 9.230376 8.339603 7.699767 33 H 8.978990 10.029811 10.218223 9.385272 8.257456 34 H 5.153453 6.031263 5.848692 4.709240 3.525524 35 H 6.801672 8.063661 8.378198 7.512119 6.140205 36 H 2.910890 4.235714 5.266983 5.287549 4.292787 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290054 9.091653 8.712549 7.427750 6.432357 42 H 11.895511 12.901768 12.739633 11.533221 10.403169 43 H 10.988158 12.147118 12.256038 11.217130 9.955626 44 H 6.706032 7.876844 8.209123 7.450284 6.202383 45 H 5.305793 6.352952 6.569276 5.800824 4.634868 46 H 6.365128 7.340219 7.213009 6.060436 4.840764 47 H 6.750589 7.895011 8.042823 7.080929 5.780471 48 H 7.781874 8.869205 8.853066 7.736148 6.466579 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380329 32 H 5.149615 5.149223 5.730176 6.281012 6.275876 33 H 3.380930 4.288240 4.716012 4.429893 3.545423 34 H 3.182047 3.591198 4.972927 5.854772 5.615181 35 H 2.708617 3.937672 4.875912 4.948123 4.036924 36 H 7.235136 8.258241 9.529979 9.937619 9.111302 37 H 8.323989 9.154080 10.513234 11.133268 10.468558 38 H 10.034907 10.648845 12.031287 12.830909 12.334178 39 H 8.109402 8.183260 9.480724 10.594541 10.544412 40 H 5.853438 6.107320 7.455472 8.452927 8.277090 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371301 2.159251 1.079847 44 H 2.896233 4.194361 5.172796 5.233395 4.260443 45 H 3.444035 4.433391 5.669202 6.124977 5.452127 46 H 3.360002 3.612947 4.718060 5.485955 5.324529 47 H 3.996495 4.612450 5.524009 5.913597 5.448412 48 H 2.664218 3.039706 3.796370 4.215546 3.950409 31 32 33 34 35 31 C 0.000000 32 H 5.733474 0.000000 33 H 2.923013 4.152120 0.000000 34 H 4.416674 5.373887 5.236185 0.000000 35 H 2.802294 7.008355 4.401449 3.493624 0.000000 36 H 7.761633 9.337899 8.024373 5.258287 5.199081 37 H 9.094271 9.389653 9.049117 5.699765 6.827040 38 H 10.982667 10.326600 10.833219 7.060549 8.936074 39 H 9.384644 8.349627 9.759172 4.970026 8.039362 40 H 7.073601 7.171874 7.730710 2.701229 5.585705 41 H 3.358152 5.069546 4.986182 3.153181 4.414159 42 H 3.376682 6.966380 5.203470 6.903964 5.945639 43 H 2.129215 6.955955 3.776908 6.532769 4.528225 44 H 2.969388 5.152375 2.546129 3.532448 2.452456 45 H 4.131318 4.677437 3.708980 2.391551 3.254603 46 H 4.352972 7.437633 6.384551 2.558645 3.053945 47 H 4.501066 8.581887 6.690658 3.844833 2.509811 48 H 3.199775 7.601563 5.768435 3.657287 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266499 0.000000 38 H 4.687852 2.450184 0.000000 39 H 6.302266 4.943056 4.290438 0.000000 40 H 4.766381 4.285162 4.942096 2.466783 0.000000 41 H 8.179012 8.846168 10.141874 7.359695 5.433501 42 H 10.992790 12.211353 13.901702 11.576828 9.474482 43 H 9.606768 11.093465 13.060330 11.493237 9.188469 44 H 5.523679 6.713996 8.682917 7.990029 5.784108 45 H 4.824714 5.494383 7.201966 6.325335 4.279387 46 H 5.801813 6.805601 8.361160 6.284903 3.967180 47 H 5.430300 6.940087 8.820109 7.494065 5.126237 48 H 6.718570 8.074006 9.858515 7.989547 5.623304 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653855 6.242868 4.712690 0.000000 45 H 4.477376 7.181869 6.118685 1.767529 0.000000 46 H 3.373985 6.437828 6.188006 4.650857 4.329037 47 H 4.722756 6.817268 6.074882 4.768517 4.904862 48 H 3.317559 5.104878 4.705937 4.427621 4.775499 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390043 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4044224831 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3645773350 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000020 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000050 0.000001 -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= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 830. Iteration 1 A*A^-1 deviation from orthogonality is 3.89D-15 for 2240 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 830. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1936 185. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000079 0.000004290 0.000001487 2 9 0.000002415 0.000003522 0.000001624 3 9 -0.000001769 -0.000001427 -0.000000791 4 8 -0.000000735 -0.000000951 -0.000000448 5 7 0.000003732 -0.000000969 0.000000436 6 7 0.000003483 -0.000002811 -0.000000302 7 7 0.000005886 -0.000002218 0.000000257 8 7 -0.000001274 0.000000852 0.000000054 9 7 -0.000003303 -0.000006268 -0.000002782 10 6 0.000004865 -0.000003635 -0.000000405 11 6 0.000005067 -0.000000779 0.000000636 12 6 0.000002515 0.000000526 0.000000586 13 6 0.000000183 0.000000723 0.000000300 14 6 -0.000000779 0.000002581 0.000000691 15 6 -0.000003040 0.000002751 0.000000415 16 6 -0.000000616 0.000002410 0.000000761 17 6 -0.000000344 0.000002990 0.000000983 18 6 -0.000000967 0.000001110 0.000000109 19 6 -0.000002588 -0.000005238 -0.000001956 20 6 -0.000001488 -0.000000447 -0.000000385 21 6 -0.000001039 -0.000000439 -0.000000387 22 6 -0.000001622 -0.000001822 -0.000000819 23 6 -0.000002444 -0.000003460 -0.000001658 24 6 -0.000002881 -0.000003519 -0.000001966 25 6 -0.000002457 -0.000001932 -0.000001171 26 6 0.000000301 0.000000860 0.000000347 27 6 -0.000000775 -0.000000396 -0.000000257 28 6 -0.000000714 -0.000000185 -0.000000245 29 6 0.000000280 0.000001236 0.000000492 30 6 0.000001336 0.000002508 0.000001113 31 6 0.000001309 0.000002325 0.000000998 32 1 0.000005154 -0.000005170 -0.000000845 33 1 0.000005393 0.000000840 0.000001229 34 1 -0.000001029 -0.000000921 -0.000000517 35 1 0.000000004 0.000003795 0.000001300 36 1 -0.000000124 0.000003499 0.000001169 37 1 -0.000000172 0.000000761 0.000000236 38 1 -0.000001012 -0.000001891 -0.000000772 39 1 -0.000003614 -0.000004785 -0.000002272 40 1 -0.000002850 -0.000002083 -0.000001186 41 1 -0.000001572 -0.000001522 -0.000000786 42 1 0.000000277 0.000001337 0.000000498 43 1 0.000002196 0.000003634 0.000001631 44 1 0.000003216 0.000001845 0.000001222 45 1 0.000002357 -0.000000040 0.000000395 46 1 -0.000003815 0.000001504 -0.000000176 47 1 -0.000003769 0.000004057 0.000000711 48 1 -0.000003096 0.000002953 0.000000446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006268 RMS 0.000002235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000351 RMS 0.000000048 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= -4.91D-11 DEPred=-3.10D-11 R= 1.58D+00 Trust test= 1.58D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-5.25041238D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052724D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003982 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 -0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 -0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65389 R6 1.83695 -0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 -0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 -0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 -0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 -0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 -0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 -0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 -0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 -0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 -0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85595 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.01043 D103 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D104 3.13706 0.00000 0.00000 0.00000 0.00000 3.13706 D105 0.02911 0.00000 0.00000 0.00000 0.00000 0.02911 D106 -3.13400 0.00000 0.00000 0.00000 0.00000 -3.13400 D107 -3.11849 -0.00000 0.00000 -0.00000 -0.00000 -3.11849 D108 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D109 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D110 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D111 0.00276 -0.00000 0.00000 0.00000 0.00000 0.00276 D112 -3.14010 -0.00000 0.00000 0.00000 0.00000 -3.14010 D113 -3.13831 -0.00000 0.00000 -0.00000 -0.00000 -3.13831 D114 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00169 D115 0.00455 -0.00000 0.00000 -0.00000 -0.00000 0.00455 D116 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D117 -0.00481 -0.00000 0.00000 0.00000 0.00000 -0.00481 D118 3.13356 0.00000 0.00000 0.00000 0.00000 3.13356 D119 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D120 -0.00300 -0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12212 0.00000 0.00000 -0.00000 -0.00000 3.12212 D122 0.00185 0.00000 0.00000 0.00000 0.00000 0.00186 D123 -0.01631 0.00000 0.00000 -0.00000 -0.00000 -0.01631 D124 -3.13658 0.00000 0.00000 0.00000 0.00000 -3.13658 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=-2.967594D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901846 8.101471 6.704206 2 9 0 -1.704622 11.027375 3.033244 3 9 0 2.317902 9.179418 -0.077781 4 8 0 1.178722 8.316908 4.486449 5 7 0 1.080411 11.284857 4.982747 6 7 0 2.362995 11.070274 5.339877 7 7 0 2.165408 13.019789 4.214691 8 7 0 -0.479055 7.325838 6.511567 9 7 0 3.573597 4.012780 12.031496 10 6 0 2.969523 12.137791 4.858362 11 6 0 0.983858 12.443662 4.310742 12 6 0 0.046630 10.313055 5.239230 13 6 0 0.063796 9.133627 4.237089 14 6 0 -1.256570 8.316983 4.394175 15 6 0 -1.258400 7.086952 3.485875 16 6 0 -1.425895 7.893489 5.822674 17 6 0 -2.170088 7.374651 8.070930 18 6 0 -0.876435 7.028213 7.795203 19 6 0 2.818883 4.523995 11.315290 20 6 0 0.069648 6.386337 8.713032 21 6 0 -0.206026 6.278519 10.080078 22 6 0 0.689008 5.667080 10.935951 23 6 0 1.889064 5.153221 10.434088 24 6 0 2.177895 5.258850 9.071007 25 6 0 1.273062 5.870009 8.223232 26 6 0 0.190191 9.631058 2.809687 27 6 0 1.219903 9.176773 1.992219 28 6 0 1.314244 9.633865 0.690914 29 6 0 0.417192 10.536723 0.151817 30 6 0 -0.612065 11.000283 0.959345 31 6 0 -0.703516 10.541402 2.257949 32 1 0 4.029074 12.287918 4.982885 33 1 0 0.047292 12.817214 3.931531 34 1 0 1.001540 7.861364 5.326692 35 1 0 -2.084783 8.971407 4.123445 36 1 0 -2.727162 7.231280 8.980372 37 1 0 -1.121395 6.686651 10.484299 38 1 0 0.469696 5.590207 11.990828 39 1 0 3.104936 4.861087 8.684507 40 1 0 1.490077 5.946719 7.168377 41 1 0 1.939309 8.473068 2.378990 42 1 0 0.526693 10.868986 -0.869551 43 1 0 -1.338844 11.711822 0.596614 44 1 0 -0.907925 10.830810 5.206121 45 1 0 0.197124 9.919355 6.241628 46 1 0 -0.406024 6.452287 3.720479 47 1 0 -2.172340 6.512847 3.626486 48 1 0 -1.194043 7.384746 2.440867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844607 0.000000 3 F 8.625722 5.410557 0.000000 4 O 4.649290 4.215698 4.782661 0.000000 5 N 5.381054 3.409291 5.619003 3.010763 0.000000 6 N 6.196268 4.676313 5.738326 3.116387 1.348558 7 N 7.487630 4.510285 5.761686 4.812950 2.185662 8 N 2.551202 5.225143 7.394473 2.798491 4.521400 9 N 9.328921 12.571105 13.225185 9.010477 10.429954 10 C 7.360162 5.139233 5.791553 4.236087 2.076466 11 C 6.299364 3.296331 5.629751 4.135086 1.343035 12 C 3.966203 2.905772 5.891894 2.415143 1.441834 13 C 3.993375 2.857066 4.868387 1.404376 2.493452 14 C 2.844226 3.065797 5.789562 2.437039 3.823110 15 C 3.753373 3.991355 5.465162 2.907491 5.033196 16 C 1.731700 4.204741 7.105279 2.957839 4.299817 17 C 1.712212 6.239978 9.476324 4.995086 5.949146 18 C 2.538591 6.273391 8.764436 4.102714 5.464263 19 C 8.172341 11.460730 12.317711 7.981816 9.425107 20 C 3.975781 7.546340 9.493910 4.777149 6.239564 21 C 4.689041 8.628748 10.861286 6.112385 7.259554 22 C 6.060376 9.844542 11.674421 6.989814 8.194709 23 C 6.749593 10.109043 11.264704 6.774062 8.244270 24 C 6.283789 9.208930 9.954434 5.600735 7.364176 25 C 4.971591 7.899430 8.997260 4.467635 6.313354 26 C 5.202654 2.364317 3.615052 2.348555 2.872234 27 C 6.352000 3.614043 2.343183 2.638607 3.661520 28 C 7.502222 4.067178 1.343407 4.019804 4.604376 29 C 7.738234 3.611850 2.346847 4.929152 4.933299 30 C 6.830054 2.344242 3.602206 4.779945 4.374153 31 C 5.527668 1.356269 4.054578 3.668434 3.340605 32 H 8.278100 6.185899 6.180714 4.913234 3.114602 33 H 6.214770 2.660760 5.870589 4.673416 2.126149 34 H 4.146277 4.754665 5.716503 0.972072 3.441630 35 H 2.843362 2.357979 6.089105 3.348225 4.013590 36 H 2.443088 7.129113 10.549789 6.052261 6.849096 37 H 4.411442 8.642931 11.384207 6.627404 7.500568 38 H 6.754414 10.701811 12.725943 8.015817 9.050702 39 H 7.106553 9.648405 9.800259 5.768595 7.685476 40 H 4.914000 7.288244 7.977621 3.592698 5.782778 41 H 6.502488 4.497862 2.584180 2.245942 3.927265 42 H 8.762181 4.498407 2.586498 5.968666 5.893126 43 H 7.265004 2.557231 4.498852 5.744075 5.027251 44 H 3.697198 2.322662 6.407236 3.345404 2.051715 45 H 3.622471 3.890768 6.706723 2.571386 2.056593 46 H 4.225111 4.805214 5.411450 2.564165 5.211193 47 H 3.539529 4.577298 6.402692 3.901768 5.932277 48 H 4.648262 3.725634 4.679551 3.268539 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844679 6.685051 0.000000 9 N 9.800589 12.008815 7.607230 0.000000 10 C 1.318834 1.356036 6.146598 10.855163 0.000000 11 C 2.201665 1.318032 5.759850 11.721628 2.082380 12 C 2.439069 3.586825 3.289172 9.913014 3.466702 13 C 3.202040 4.418092 2.955679 9.964666 4.225427 14 C 4.645021 5.818809 2.463787 10.009263 5.716109 15 C 5.693741 6.888555 3.133569 10.287195 6.728300 16 C 4.967972 6.462354 1.301272 8.865907 6.185766 17 C 6.454853 8.095350 2.300780 7.744558 7.708677 18 C 5.732433 7.613925 1.376304 6.844107 7.037344 19 C 8.875087 11.091621 6.465483 1.159261 9.984212 20 C 6.211029 8.284321 2.455643 5.378070 7.506462 21 C 7.213203 9.245063 3.729034 4.819456 8.466493 22 C 7.956934 10.070622 4.867343 3.501111 9.165585 23 C 7.822219 10.031957 5.070939 2.586498 9.002240 24 C 6.908563 9.155115 4.228776 3.502167 8.105114 25 C 6.045201 8.245244 2.849412 4.821269 7.313373 26 C 3.632393 4.166415 4.412011 11.316106 4.266786 27 C 4.012333 4.538957 5.170776 11.532293 4.477004 28 C 4.977550 4.960440 6.513288 12.857297 5.135875 29 C 5.566578 5.072358 7.180492 13.915872 5.588325 30 C 5.295747 4.731811 6.659310 13.745453 5.415166 31 C 4.379666 4.266377 5.336994 12.507551 4.775126 32 H 2.094258 2.144530 6.876215 10.879719 1.077355 33 H 3.224549 2.146540 6.090060 12.472462 3.140075 34 H 3.485805 5.403747 1.970502 8.147482 4.730763 35 H 5.066329 5.870422 3.315025 10.915243 6.009335 36 H 7.341716 8.952977 3.340348 7.705042 8.574208 37 H 7.604091 9.498405 4.074771 5.620174 8.837517 38 H 8.823314 10.887720 5.825362 3.481972 9.999603 39 H 7.091617 9.350207 4.862268 3.484481 8.222417 40 H 5.509648 7.694716 2.492158 5.633037 6.771581 41 H 3.961293 4.908523 4.923699 10.758064 4.542997 42 H 6.478388 5.758546 8.249020 14.924081 6.355019 43 H 6.050929 5.203945 7.413688 14.634338 6.075028 44 H 3.282401 3.901275 3.764698 10.637449 4.106548 45 H 2.613191 4.194676 2.693774 8.933687 3.810653 46 H 5.622786 7.070261 2.925508 9.532134 6.709251 47 H 6.653955 7.842343 3.442653 10.483812 7.719862 48 H 5.885567 6.796034 4.133434 11.228567 6.765427 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436316 1.547783 0.000000 14 C 4.696377 2.529180 1.560432 0.000000 15 C 5.865362 3.896806 2.549785 1.529047 0.000000 16 C 5.366276 2.891892 2.504236 1.499542 2.477737 17 C 7.055584 4.643984 4.773109 3.903977 4.683660 18 C 6.702928 4.263242 4.239926 3.656832 4.326621 19 C 10.730896 8.838389 8.884827 8.882449 9.191992 20 C 7.543681 5.242799 5.251828 4.913122 5.438542 21 C 8.527019 6.306753 6.508838 6.130944 6.726408 22 C 9.481687 7.379050 7.568527 7.321345 7.830202 23 C 9.563749 7.550166 7.588019 7.508991 7.869149 24 C 8.700998 6.691023 6.545996 6.559000 6.807626 25 C 7.655333 5.490816 5.291773 5.200807 5.507431 26 C 3.285394 2.527530 1.516868 2.516051 3.004683 27 C 4.012957 3.634664 2.525448 3.555496 3.569363 28 C 4.594264 4.770254 3.793312 4.696531 4.573519 29 C 4.610225 5.105792 4.333937 5.072112 5.081779 30 C 3.982734 4.384469 3.832075 4.406080 4.702686 31 C 3.267994 3.082677 2.547075 3.133268 3.707954 32 H 3.122398 4.452602 5.121445 6.637239 7.566272 33 H 1.077265 2.825046 3.696275 4.708096 5.894008 34 H 4.693604 2.632545 1.919701 2.485204 3.015900 35 H 4.637693 2.754618 2.157689 1.089726 2.154199 36 H 7.921240 5.584569 5.822981 4.937064 5.689251 37 H 8.699889 6.482734 6.813222 6.306018 7.011201 38 H 10.306208 8.250355 8.534697 8.253753 8.806860 39 H 9.006898 7.137725 6.876238 7.026584 7.142755 40 H 7.115659 4.986987 4.558850 4.567102 4.734457 41 H 4.517761 3.892140 2.721474 3.781398 3.656755 42 H 5.433603 6.152782 5.413272 6.115518 6.038218 43 H 4.441315 5.042813 4.676275 5.094425 5.453781 44 H 2.642317 1.086435 2.182589 2.664608 4.135039 45 H 3.274049 1.087406 2.157156 2.844980 4.211322 46 H 6.178734 4.173371 2.770776 2.157402 1.088295 47 H 6.753100 4.686828 3.498804 2.163998 1.088418 48 H 5.816555 4.236165 2.804845 2.165268 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716247 6.598632 5.684848 0.000000 20 C 3.586408 2.530904 1.466113 4.218810 0.000000 21 C 4.713990 3.015911 2.496426 3.708662 1.398727 22 C 5.964505 4.393015 3.763987 2.446815 2.417087 23 C 6.305804 5.195766 4.257616 1.427237 2.791574 24 C 5.520896 4.937785 3.753299 2.446975 2.417453 25 C 4.140232 3.760641 2.478907 3.709736 1.398107 26 C 3.835227 6.192170 5.724322 10.263401 6.737375 27 C 4.829022 7.189604 6.533419 10.541572 7.367425 28 C 6.072251 8.468132 7.877780 11.884952 8.743560 29 C 6.522444 8.910952 8.509081 12.905198 9.520551 30 C 5.828074 8.133098 7.910511 12.686974 9.048363 31 C 4.498948 6.780110 6.559998 11.430307 7.715597 32 H 7.054994 8.491515 7.722542 10.091700 8.026189 33 H 5.476291 7.188386 7.020951 11.444610 8.013702 34 H 2.477796 4.222198 3.211616 7.092536 3.809386 35 H 2.117408 4.259054 4.326420 9.774868 5.691086 36 H 3.478919 1.076091 2.207046 6.598473 2.933862 37 H 4.824928 2.719826 2.721747 4.570931 2.155495 38 H 6.851606 5.051564 4.634997 2.666803 3.396735 39 H 6.157433 5.875402 4.619373 2.667673 3.397083 40 H 3.755493 4.031179 2.676363 4.581131 2.144025 41 H 4.849687 7.105761 6.273067 9.809499 6.926049 42 H 7.579713 9.970718 9.581141 13.927792 10.589095 43 H 6.472939 8.681441 8.600564 13.558819 9.809224 44 H 3.045699 4.663177 4.600443 9.538708 5.745208 45 H 2.629420 3.927539 3.453234 7.856562 4.313502 46 H 2.745255 4.784255 4.142023 8.473458 5.015595 47 H 2.699369 4.527228 4.395813 9.380061 5.560167 48 H 3.427709 5.714050 5.375583 10.151002 6.475630 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782270 2.421044 1.397345 0.000000 25 C 2.408829 2.782291 2.404398 1.382375 0.000000 26 C 8.015927 9.055281 9.003815 7.891216 6.680162 27 C 8.708996 9.622377 9.375601 8.147214 7.054292 28 C 10.085930 11.003958 10.739462 9.492766 8.420459 29 C 10.820863 11.835745 11.699299 10.512277 9.362610 30 C 10.278506 11.387208 11.411158 10.322159 9.090515 31 C 8.922184 10.050167 10.129325 9.089865 7.830286 32 H 8.945967 9.509497 9.230339 8.339508 7.699676 33 H 8.979050 10.029861 10.218227 9.385230 8.257413 34 H 5.153474 6.031281 5.848694 4.709223 3.525502 35 H 6.801680 8.063668 8.378199 7.512115 6.140199 36 H 2.910882 4.235709 5.266988 5.287558 4.292797 37 H 1.080678 2.126282 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150517 1.080279 2.141602 40 H 3.385980 3.861933 3.384331 2.136880 1.079676 41 H 8.290070 9.091666 8.712549 7.427732 6.432337 42 H 11.895530 12.901785 12.739634 11.533203 10.403151 43 H 10.988182 12.147139 12.256040 11.217113 9.955608 44 H 6.706077 7.876881 8.209129 7.450259 6.202355 45 H 5.305838 6.352989 6.569278 5.800788 4.634825 46 H 6.365115 7.340210 7.213012 6.060451 4.840781 47 H 6.750566 7.894993 8.042825 7.080950 5.780494 48 H 7.781867 8.869200 8.853069 7.736158 6.466589 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385750 1.380328 32 H 5.149633 5.149247 5.730210 6.281050 6.275910 33 H 3.380908 4.288211 4.715981 4.429864 3.545402 34 H 3.182046 3.591197 4.972925 5.854771 5.615180 35 H 2.708617 3.937671 4.875911 4.948123 4.036925 36 H 7.235139 8.258241 9.529979 9.937620 9.111306 37 H 8.324029 9.154114 10.513268 11.133305 10.468599 38 H 10.034936 10.648871 12.031313 12.830937 12.334210 39 H 8.109369 8.183227 9.480692 10.594508 10.544379 40 H 5.853395 6.107279 7.455434 8.452889 8.277052 41 H 2.141461 1.078118 2.141906 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400768 3.862819 3.371302 2.159251 1.079847 44 H 2.896232 4.194360 5.172795 5.233394 4.260441 45 H 3.444036 4.433394 5.669206 6.124979 5.452128 46 H 3.360000 3.612942 4.718054 5.485951 5.324526 47 H 3.996493 4.612445 5.524003 5.913593 5.448411 48 H 2.664217 3.039702 3.796364 4.215542 3.950407 31 32 33 34 35 31 C 0.000000 32 H 5.733499 0.000000 33 H 2.922996 4.152119 0.000000 34 H 4.416674 5.373876 5.236173 0.000000 35 H 2.802295 7.008362 4.401455 3.493622 0.000000 36 H 7.761638 9.337892 8.024403 5.258289 5.199080 37 H 9.094315 9.389733 9.049221 5.699799 6.827056 38 H 10.982700 10.326654 10.833297 7.060575 8.936084 39 H 9.384611 8.349482 9.759094 4.969995 8.039353 40 H 7.073561 7.171729 7.730621 2.701173 5.585694 41 H 3.358152 5.069563 4.986152 3.153179 4.414157 42 H 3.376682 6.966423 5.203441 6.903963 5.945639 43 H 2.129215 6.955990 3.776894 6.532769 4.528227 44 H 2.969387 5.152374 2.546138 3.532450 2.452460 45 H 4.131319 4.677432 3.708987 2.391552 3.254598 46 H 4.352971 7.437631 6.384538 2.558643 3.053945 47 H 4.501066 8.581888 6.690655 3.844830 2.509811 48 H 3.199774 7.601573 5.768422 3.657285 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266474 0.000000 38 H 4.687842 2.450181 0.000000 39 H 6.302278 4.943056 4.290439 0.000000 40 H 4.766396 4.285163 4.942096 2.466782 0.000000 41 H 8.179011 8.846198 10.141897 7.359662 5.433459 42 H 10.992791 12.211389 13.901730 11.576796 9.474445 43 H 9.606773 11.093509 13.060363 11.493204 9.188432 44 H 5.523695 6.714073 8.682972 7.989982 5.784048 45 H 4.824719 5.494463 7.202022 6.325274 4.279303 46 H 5.801809 6.805581 8.361144 6.284928 3.967215 47 H 5.430292 6.940050 8.820081 7.494099 5.126284 48 H 6.718566 8.073995 9.858506 7.989562 5.623324 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517984 0.000000 44 H 4.653854 6.242866 4.712688 0.000000 45 H 4.477379 7.181872 6.118686 1.767529 0.000000 46 H 3.373978 6.437823 6.188004 4.650860 4.329035 47 H 4.722750 6.817264 6.074882 4.768522 4.904858 48 H 3.317554 5.104874 4.705935 4.427623 4.775497 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390041 0.0703935 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4041574226 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3643122779 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000048 -0.000008 0.000015 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= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3438. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2835 1535. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3438. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3092 1661. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000136 0.000004244 0.000001401 2 9 0.000002370 0.000003532 0.000001664 3 9 -0.000001789 -0.000001406 -0.000000768 4 8 -0.000000910 -0.000000870 -0.000000496 5 7 0.000003812 -0.000000864 0.000000231 6 7 0.000003743 -0.000002949 -0.000000435 7 7 0.000005716 -0.000002472 0.000000113 8 7 -0.000001025 0.000000757 0.000000201 9 7 -0.000003196 -0.000006327 -0.000002695 10 6 0.000004918 -0.000003631 -0.000000166 11 6 0.000005043 -0.000000206 0.000000839 12 6 0.000002335 0.000000390 0.000000532 13 6 0.000000611 0.000000548 0.000000265 14 6 -0.000000967 0.000002427 0.000000776 15 6 -0.000002948 0.000002779 0.000000406 16 6 -0.000001025 0.000002642 0.000000476 17 6 -0.000000347 0.000002932 0.000000880 18 6 -0.000001086 0.000001136 0.000000333 19 6 -0.000003004 -0.000004996 -0.000002299 20 6 -0.000001424 -0.000000444 -0.000000363 21 6 -0.000000933 -0.000000405 -0.000000364 22 6 -0.000001231 -0.000001945 -0.000000899 23 6 -0.000002476 -0.000003437 -0.000001686 24 6 -0.000002884 -0.000003637 -0.000001592 25 6 -0.000002502 -0.000002046 -0.000001060 26 6 0.000000201 0.000000959 0.000000350 27 6 -0.000000761 -0.000000318 -0.000000365 28 6 -0.000000654 -0.000000266 -0.000000111 29 6 0.000000210 0.000001267 0.000000489 30 6 0.000001404 0.000002495 0.000000971 31 6 0.000001391 0.000002251 0.000001128 32 1 0.000005137 -0.000005164 -0.000000850 33 1 0.000005368 0.000000660 0.000001227 34 1 -0.000000954 -0.000000934 -0.000000452 35 1 -0.000000019 0.000003844 0.000001295 36 1 -0.000000112 0.000003479 0.000001120 37 1 -0.000000173 0.000000867 0.000000238 38 1 -0.000000984 -0.000001831 -0.000000843 39 1 -0.000003718 -0.000004804 -0.000002267 40 1 -0.000002879 -0.000002108 -0.000001257 41 1 -0.000001559 -0.000001527 -0.000000806 42 1 0.000000263 0.000001343 0.000000510 43 1 0.000002198 0.000003631 0.000001626 44 1 0.000003102 0.000001856 0.000001180 45 1 0.000002371 0.000000020 0.000000480 46 1 -0.000003838 0.000001496 -0.000000170 47 1 -0.000003803 0.000004034 0.000000711 48 1 -0.000003129 0.000002996 0.000000502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006327 RMS 0.000002237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000307 RMS 0.000000068 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= 3.23D-11 DEPred=-2.97D-11 R=-1.09D+00 Trust test=-1.09D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-9.49693518D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052721D-03 Quartic linear search produced a step of -0.76921. Iteration 1 RMS(Cart)= 0.00002970 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 -0.00000 0.00000 -0.00000 3.27244 R2 3.23561 -0.00000 0.00000 -0.00000 0.00000 3.23561 R3 2.56298 0.00000 0.00000 -0.00000 0.00000 2.56298 R4 2.53867 -0.00000 -0.00000 0.00000 -0.00000 2.53867 R5 2.65389 -0.00000 -0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 0.00000 0.00000 -0.00000 0.00000 1.83695 R7 2.54841 0.00000 -0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 -0.00000 0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 0.00000 -0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 -0.00000 -0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 -0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 0.00000 0.00000 -0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 -0.00000 0.00000 2.94879 R22 2.86647 -0.00000 -0.00000 0.00000 -0.00000 2.86647 R23 2.88948 -0.00000 -0.00000 0.00000 -0.00000 2.88948 R24 2.83372 -0.00000 -0.00000 0.00000 -0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 -0.00000 -0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 -0.00000 -0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 -0.00000 -0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 -0.00000 0.00000 -0.00000 0.00000 2.03352 R31 2.77055 0.00000 -0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 -0.00000 -0.00000 0.00000 0.00000 2.69709 R33 2.64321 -0.00000 -0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 -0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 0.00000 0.00000 -0.00000 0.00000 2.04219 R37 2.64295 -0.00000 -0.00000 0.00000 -0.00000 2.64295 R38 2.04123 -0.00000 -0.00000 0.00000 -0.00000 2.04123 R39 2.64060 -0.00000 -0.00000 0.00000 0.00000 2.64060 R40 2.61231 0.00000 -0.00000 0.00000 0.00000 2.61231 R41 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04029 0.00000 0.00000 -0.00000 0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 -0.00000 -0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 -0.00000 -0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 -0.00000 -0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 -0.00000 -0.00000 0.00000 -0.00000 2.04019 R50 2.60844 0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 -0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 0.00000 0.00000 -0.00000 0.00000 1.56190 A2 1.85595 0.00000 0.00000 -0.00000 0.00000 1.85595 A3 1.91577 0.00000 0.00000 -0.00000 0.00000 1.91577 A4 2.12652 0.00000 0.00000 0.00000 0.00000 2.12652 A5 2.23828 -0.00000 -0.00000 -0.00000 -0.00000 2.23828 A6 1.78433 -0.00000 0.00000 0.00000 0.00000 1.78433 A7 1.78512 0.00000 0.00000 -0.00000 0.00000 1.78512 A8 1.95843 -0.00000 -0.00000 -0.00000 -0.00000 1.95843 A9 2.01205 -0.00000 -0.00000 0.00000 -0.00000 2.01205 A10 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A11 2.15007 -0.00000 -0.00000 -0.00000 -0.00000 2.15007 A12 1.92748 -0.00000 -0.00000 0.00000 -0.00000 1.92748 A13 2.13866 -0.00000 -0.00000 -0.00000 -0.00000 2.13866 A14 2.21698 0.00000 0.00000 0.00000 0.00000 2.21698 A15 1.97194 0.00000 0.00000 0.00000 0.00000 1.97194 A16 1.87898 -0.00000 -0.00000 -0.00000 -0.00000 1.87898 A17 1.88470 -0.00000 0.00000 0.00000 0.00000 1.88470 A18 1.93174 -0.00000 -0.00000 -0.00000 -0.00000 1.93174 A19 1.89592 -0.00000 0.00000 0.00000 0.00000 1.89592 A20 1.89888 0.00000 -0.00000 -0.00000 -0.00000 1.89888 A21 1.91452 0.00000 0.00000 0.00000 0.00000 1.91452 A22 1.92787 0.00000 0.00000 -0.00000 -0.00000 1.92787 A23 1.86674 -0.00000 0.00000 0.00000 0.00000 1.86674 A24 1.90100 -0.00000 -0.00000 0.00000 -0.00000 1.90099 A25 1.93940 0.00000 -0.00000 -0.00000 -0.00000 1.93940 A26 1.91438 0.00000 0.00000 -0.00000 0.00000 1.91438 A27 1.94144 0.00000 -0.00000 0.00000 -0.00000 1.94144 A28 1.91691 -0.00000 -0.00000 0.00000 -0.00000 1.91691 A29 1.87947 -0.00000 -0.00000 -0.00000 -0.00000 1.87947 A30 1.91619 0.00000 0.00000 -0.00000 0.00000 1.91619 A31 1.91199 -0.00000 0.00000 -0.00000 -0.00000 1.91199 A32 1.89700 -0.00000 0.00000 -0.00000 -0.00000 1.89700 A33 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A34 1.92685 0.00000 0.00000 0.00000 0.00000 1.92685 A35 1.92852 -0.00000 -0.00000 -0.00000 -0.00000 1.92851 A36 1.89886 -0.00000 -0.00000 0.00000 0.00000 1.89886 A37 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A38 1.89439 0.00000 -0.00000 -0.00000 -0.00000 1.89439 A39 1.98566 -0.00000 0.00000 -0.00000 0.00000 1.98566 A40 2.14988 -0.00000 0.00000 -0.00000 -0.00000 2.14988 A41 2.14761 0.00000 -0.00000 0.00000 0.00000 2.14761 A42 1.92937 0.00000 -0.00000 0.00000 -0.00000 1.92937 A43 2.10588 -0.00000 0.00000 0.00000 0.00000 2.10588 A44 2.24780 -0.00000 -0.00000 -0.00000 -0.00000 2.24780 A45 1.98937 -0.00000 0.00000 0.00000 0.00000 1.98937 A46 2.08545 0.00000 -0.00000 0.00000 0.00000 2.08545 A47 2.20833 -0.00000 -0.00000 -0.00000 -0.00000 2.20833 A48 2.11579 -0.00000 -0.00000 -0.00000 -0.00000 2.11579 A49 2.09186 0.00000 -0.00000 0.00000 -0.00000 2.09186 A50 2.07553 -0.00000 0.00000 0.00000 0.00000 2.07553 A51 2.10838 -0.00000 -0.00000 0.00000 -0.00000 2.10838 A52 2.09833 -0.00000 -0.00000 -0.00000 -0.00000 2.09833 A53 2.07639 0.00000 0.00000 0.00000 0.00000 2.07639 A54 2.09019 0.00000 -0.00000 -0.00000 -0.00000 2.09019 A55 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A56 2.09266 -0.00000 0.00000 -0.00000 -0.00000 2.09266 A57 2.09374 -0.00000 -0.00000 -0.00000 -0.00000 2.09374 A58 2.09549 0.00000 -0.00000 0.00000 -0.00000 2.09549 A59 2.09396 0.00000 0.00000 -0.00000 0.00000 2.09396 A60 2.09020 -0.00000 -0.00000 -0.00000 -0.00000 2.09020 A61 2.09272 -0.00000 -0.00000 -0.00000 -0.00000 2.09272 A62 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A63 2.10810 0.00000 -0.00000 0.00000 -0.00000 2.10810 A64 2.08179 -0.00000 -0.00000 0.00000 -0.00000 2.08179 A65 2.09327 0.00000 0.00000 -0.00000 0.00000 2.09327 A66 2.10319 0.00000 0.00000 0.00000 0.00000 2.10319 A67 2.13501 -0.00000 -0.00000 -0.00000 -0.00000 2.13501 A68 2.04497 0.00000 0.00000 0.00000 0.00000 2.04497 A69 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A70 2.09013 0.00000 0.00000 0.00000 0.00000 2.09013 A71 2.10361 -0.00000 -0.00000 -0.00000 -0.00000 2.10361 A72 2.06888 -0.00000 0.00000 0.00000 0.00000 2.06888 A73 2.07449 0.00000 -0.00000 0.00000 -0.00000 2.07449 A74 2.13982 -0.00000 -0.00000 -0.00000 -0.00000 2.13982 A75 2.06295 0.00000 -0.00000 0.00000 -0.00000 2.06295 A76 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A77 2.12099 -0.00000 -0.00000 -0.00000 -0.00000 2.12099 A78 2.07770 -0.00000 0.00000 0.00000 0.00000 2.07770 A79 2.12204 -0.00000 -0.00000 -0.00000 -0.00000 2.12204 A80 2.08344 0.00000 -0.00000 0.00000 0.00000 2.08344 A81 2.07417 -0.00000 0.00000 -0.00000 0.00000 2.07417 A82 2.05734 0.00000 -0.00000 0.00000 0.00000 2.05734 A83 2.15148 -0.00000 -0.00000 -0.00000 -0.00000 2.15148 A84 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14189 -0.00000 -0.00000 -0.00000 -0.00000 3.14189 D1 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D2 3.13328 0.00000 0.00000 -0.00000 0.00000 3.13328 D3 0.00539 -0.00000 0.00000 -0.00000 0.00000 0.00539 D4 -3.11981 -0.00000 0.00000 -0.00000 0.00000 -3.11981 D5 1.23305 -0.00000 -0.00000 -0.00000 -0.00001 1.23305 D6 -0.86260 0.00000 -0.00000 -0.00000 -0.00001 -0.86260 D7 -2.94505 -0.00000 -0.00000 -0.00000 -0.00001 -2.94506 D8 0.00640 0.00000 -0.00000 -0.00000 -0.00000 0.00640 D9 3.07635 0.00000 0.00000 0.00000 0.00000 3.07635 D10 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00823 D11 -3.13780 -0.00000 -0.00000 -0.00000 -0.00000 -3.13780 D12 -3.07232 0.00000 -0.00000 -0.00000 -0.00000 -3.07232 D13 0.08130 -0.00000 -0.00000 -0.00000 -0.00001 0.08130 D14 -1.35648 0.00000 0.00001 0.00000 0.00002 -1.35647 D15 2.78832 0.00000 0.00001 0.00000 0.00002 2.78834 D16 0.74079 0.00000 0.00001 0.00001 0.00002 0.74081 D17 1.69923 0.00000 0.00001 0.00000 0.00002 1.69925 D18 -0.43915 0.00000 0.00002 0.00001 0.00002 -0.43913 D19 -2.48668 0.00000 0.00002 0.00001 0.00002 -2.48666 D20 -0.00274 -0.00000 -0.00000 0.00000 -0.00000 -0.00274 D21 3.13065 0.00000 0.00000 0.00000 0.00000 3.13065 D22 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D23 -3.13520 0.00000 0.00000 -0.00000 0.00000 -3.13520 D24 0.00601 -0.00000 -0.00000 -0.00000 -0.00000 0.00601 D25 3.13490 0.00000 0.00000 0.00000 0.00000 3.13490 D26 -0.00604 -0.00000 -0.00000 -0.00000 -0.00000 -0.00604 D27 -3.13896 -0.00000 -0.00000 0.00000 -0.00000 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3.13356 -0.00000 -0.00000 -0.00000 -0.00000 3.13356 D119 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D120 -0.00300 0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D121 3.12212 -0.00000 0.00000 0.00000 0.00000 3.12212 D122 0.00186 -0.00000 -0.00000 -0.00000 -0.00000 0.00185 D123 -0.01631 0.00000 0.00000 0.00000 0.00000 -0.01631 D124 -3.13658 -0.00000 -0.00000 0.00000 -0.00000 -3.13658 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 0.000030 0.000004 NO Predicted change in Energy=-3.407321D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901848 8.101452 6.704196 2 9 0 -1.704620 11.027371 3.033250 3 9 0 2.317914 9.179435 -0.077776 4 8 0 1.178725 8.316901 4.486447 5 7 0 1.080405 11.284855 4.982748 6 7 0 2.362996 11.070273 5.339854 7 7 0 2.165383 13.019805 4.214703 8 7 0 -0.479052 7.325832 6.511563 9 7 0 3.573593 4.012786 12.031504 10 6 0 2.969511 12.137800 4.858348 11 6 0 0.983837 12.443671 4.310764 12 6 0 0.046631 10.313046 5.239233 13 6 0 0.063799 9.133621 4.237089 14 6 0 -1.256566 8.316976 4.394170 15 6 0 -1.258396 7.086948 3.485867 16 6 0 -1.425894 7.893479 5.822668 17 6 0 -2.170091 7.374636 8.070922 18 6 0 -0.876435 7.028206 7.795198 19 6 0 2.818879 4.523999 11.315296 20 6 0 0.069648 6.386335 8.713030 21 6 0 -0.206004 6.278569 10.080084 22 6 0 0.689030 5.667131 10.935960 23 6 0 1.889061 5.153223 10.434091 24 6 0 2.177870 5.258801 9.071001 25 6 0 1.273039 5.869959 8.223224 26 6 0 0.190196 9.631058 2.809689 27 6 0 1.219911 9.176779 1.992221 28 6 0 1.314254 9.633877 0.690918 29 6 0 0.417201 10.536736 0.151824 30 6 0 -0.612058 11.000290 0.959352 31 6 0 -0.703511 10.541403 2.257954 32 1 0 4.029064 12.287930 4.982856 33 1 0 0.047262 12.817223 3.931572 34 1 0 1.001545 7.861358 5.326692 35 1 0 -2.084780 8.971401 4.123441 36 1 0 -2.727166 7.231259 8.980362 37 1 0 -1.121352 6.686743 10.484308 38 1 0 0.469736 5.590299 11.990844 39 1 0 3.104893 4.861000 8.684496 40 1 0 1.490036 5.946630 7.168362 41 1 0 1.939317 8.473072 2.378990 42 1 0 0.526703 10.869004 -0.869542 43 1 0 -1.338838 11.711830 0.596623 44 1 0 -0.907927 10.830796 5.206128 45 1 0 0.197131 9.919345 6.241630 46 1 0 -0.406019 6.452283 3.720469 47 1 0 -2.172335 6.512842 3.626475 48 1 0 -1.194038 7.384746 2.440860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844605 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649291 4.215697 4.782661 0.000000 5 N 5.381058 3.409282 5.618997 3.010769 0.000000 6 N 6.196281 4.676298 5.738295 3.116385 1.348558 7 N 7.487630 4.510271 5.761692 4.812966 2.185662 8 N 2.551202 5.225138 7.394475 2.798489 4.521399 9 N 9.328919 12.571098 13.225190 9.010476 10.429954 10 C 7.360171 5.139215 5.791531 4.236094 2.076466 11 C 6.299359 3.296323 5.629768 4.135103 1.343035 12 C 3.966207 2.905770 5.891892 2.415144 1.441834 13 C 3.993376 2.857066 4.868387 1.404375 2.493452 14 C 2.844226 3.065795 5.789564 2.437040 3.823110 15 C 3.753371 3.991354 5.465166 2.907491 5.033196 16 C 1.731700 4.204738 7.105281 2.957840 4.299818 17 C 1.712212 6.239974 9.476326 4.995087 5.949147 18 C 2.538591 6.273385 8.764438 4.102713 5.464262 19 C 8.172340 11.460723 12.317717 7.981816 9.425107 20 C 3.975781 7.546333 9.493913 4.777148 6.239562 21 C 4.689041 8.628723 10.861276 6.112369 7.259518 22 C 6.060376 9.844519 11.674414 6.989800 8.194678 23 C 6.749592 10.109036 11.264708 6.774061 8.244269 24 C 6.283786 9.208939 9.954451 5.600750 7.364209 25 C 4.971588 7.899442 8.997277 4.467653 6.313390 26 C 5.202654 2.364317 3.615052 2.348555 2.872229 27 C 6.352002 3.614043 2.343183 2.638607 3.661516 28 C 7.502223 4.067178 1.343407 4.019805 4.604369 29 C 7.738234 3.611850 2.346847 4.929152 4.933290 30 C 6.830053 2.344243 3.602206 4.779945 4.374142 31 C 5.527668 1.356269 4.054578 3.668433 3.340596 32 H 8.278112 6.185879 6.180678 4.913239 3.114602 33 H 6.214756 2.660760 5.870625 4.673435 2.126149 34 H 4.146280 4.754665 5.716505 0.972072 3.441635 35 H 2.843362 2.357976 6.089106 3.348225 4.013586 36 H 2.443089 7.129110 10.549791 6.052262 6.849099 37 H 4.411442 8.642889 11.384186 6.627376 7.500503 38 H 6.754415 10.701779 12.725928 8.015797 9.050652 39 H 7.106551 9.648426 9.800288 5.768622 7.685532 40 H 4.913996 7.288272 7.977652 3.592738 5.782850 41 H 6.502490 4.497863 2.584180 2.245943 3.927264 42 H 8.762181 4.498407 2.586498 5.968667 5.893116 43 H 7.265003 2.557231 4.498852 5.744075 5.027239 44 H 3.697194 2.322663 6.407238 3.345404 2.051715 45 H 3.622481 3.890769 6.706720 2.571385 2.056594 46 H 4.225109 4.805212 5.411454 2.564164 5.211196 47 H 3.539525 4.577297 6.402697 3.901768 5.932277 48 H 4.648259 3.725632 4.679556 3.268539 5.181229 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844685 6.685053 0.000000 9 N 9.800604 12.008823 7.607230 0.000000 10 C 1.318834 1.356036 6.146605 10.855180 0.000000 11 C 2.201665 1.318032 5.759847 11.721625 2.082381 12 C 2.439070 3.586825 3.289167 9.913006 3.466703 13 C 3.202033 4.418097 2.955676 9.964663 4.225425 14 C 4.645018 5.818810 2.463788 10.009263 5.716108 15 C 5.693735 6.888559 3.133573 10.287201 6.728299 16 C 4.967979 6.462355 1.301272 8.865906 6.185771 17 C 6.454869 8.095349 2.300780 7.744556 7.708688 18 C 5.732445 7.613925 1.376304 6.844106 7.037353 19 C 8.875102 11.091627 6.465483 1.159261 9.984229 20 C 6.211041 8.284321 2.455643 5.378069 7.506473 21 C 7.213180 9.245022 3.729029 4.819456 8.466464 22 C 7.956915 10.070587 4.867339 3.501111 9.165562 23 C 7.822233 10.031961 5.070938 2.586498 9.002255 24 C 6.908613 9.155160 4.228779 3.502167 8.105169 25 C 6.045254 8.245291 2.849416 4.821269 7.313429 26 C 3.632372 4.166417 4.412010 11.316104 4.266772 27 C 4.012307 4.538964 5.170777 11.532295 4.476989 28 C 4.977519 4.960442 6.513289 12.857300 5.135852 29 C 5.566546 5.072352 7.180492 13.915873 5.588296 30 C 5.295719 4.731800 6.659308 13.745451 5.415139 31 C 4.379643 4.266368 5.336991 12.507547 4.775105 32 H 2.094259 2.144530 6.876225 10.879747 1.077355 33 H 3.224549 2.146541 6.090053 12.472451 3.140075 34 H 3.485808 5.403759 1.970502 8.147481 4.730771 35 H 5.066323 5.870416 3.315024 10.915242 6.009328 36 H 7.341735 8.952977 3.340348 7.705037 8.574222 37 H 7.604040 9.498329 4.074762 5.620175 8.837455 38 H 8.823277 10.887660 5.825357 3.481972 9.999557 39 H 7.091693 9.350285 4.862273 3.484480 8.222503 40 H 5.509738 7.694803 2.492166 5.633037 6.771676 41 H 3.961271 4.908536 4.923701 10.758068 4.542988 42 H 6.478355 5.758539 8.249020 14.924083 6.354988 43 H 6.050901 5.203928 7.413685 14.634334 6.074999 44 H 3.282403 3.901271 3.764687 10.637435 4.106548 45 H 2.613198 4.194675 2.693770 8.933676 3.810657 46 H 5.622782 7.070270 2.925514 9.532143 6.709253 47 H 6.653952 7.842345 3.442658 10.483820 7.719861 48 H 5.885555 6.796037 4.133437 11.228573 6.765420 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436325 1.547783 0.000000 14 C 4.696379 2.529180 1.560433 0.000000 15 C 5.865368 3.896806 2.549785 1.529047 0.000000 16 C 5.366275 2.891891 2.504236 1.499542 2.477738 17 C 7.055576 4.643982 4.773109 3.903977 4.683661 18 C 6.702921 4.263236 4.239923 3.656832 4.326624 19 C 10.730892 8.838380 8.884823 8.882450 9.191998 20 C 7.543674 5.242791 5.251825 4.913122 5.438547 21 C 8.526973 6.306717 6.508818 6.130939 6.726419 22 C 9.481647 7.379018 7.568510 7.321342 7.830213 23 C 9.563744 7.550157 7.588015 7.508991 7.869155 24 C 8.701030 6.691040 6.546008 6.559004 6.807626 25 C 7.655369 5.490838 5.291788 5.200812 5.507429 26 C 3.285405 2.527529 1.516868 2.516051 3.004684 27 C 4.012974 3.634663 2.525448 3.555497 3.569366 28 C 4.594279 4.770252 3.793312 4.696533 4.573523 29 C 4.610234 5.105790 4.333937 5.072113 5.081781 30 C 3.982737 4.384467 3.832074 4.406080 4.702688 31 C 3.267996 3.082675 2.547075 3.133268 3.707954 32 H 3.122399 4.452602 5.121441 6.637237 7.566268 33 H 1.077265 2.825045 3.696288 4.708099 5.894018 34 H 4.693615 2.632543 1.919701 2.485207 3.015904 35 H 4.637689 2.754617 2.157689 1.089726 2.154199 36 H 7.921233 5.584569 5.822981 4.937064 5.689252 37 H 8.699810 6.482675 6.813189 6.306007 7.011214 38 H 10.306146 8.250310 8.534672 8.253747 8.806874 39 H 9.006959 7.137760 6.876261 7.026592 7.142750 40 H 7.115733 4.987038 4.558884 4.567111 4.734445 41 H 4.517781 3.892140 2.721474 3.781400 3.656758 42 H 5.433611 6.152779 5.413272 6.115518 6.038221 43 H 4.441312 5.042811 4.676275 5.094425 5.453781 44 H 2.642312 1.086435 2.182589 2.664604 4.135036 45 H 3.274045 1.087406 2.157157 2.844984 4.211325 46 H 6.178745 4.173372 2.770776 2.157402 1.088295 47 H 6.753104 4.686828 3.498804 2.163998 1.088418 48 H 5.816563 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598630 5.684847 0.000000 20 C 3.586408 2.530903 1.466113 4.218809 0.000000 21 C 4.713986 3.015914 2.496426 3.708662 1.398727 22 C 5.964503 4.393016 3.763986 2.446815 2.417087 23 C 6.305803 5.195763 4.257615 1.427237 2.791573 24 C 5.520898 4.937781 3.753298 2.446975 2.417452 25 C 4.140234 3.760637 2.478907 3.709736 1.398107 26 C 3.835227 6.192169 5.724320 10.263399 6.737372 27 C 4.829023 7.189606 6.533419 10.541574 7.367425 28 C 6.072252 8.468133 7.877781 11.884955 8.743560 29 C 6.522444 8.910952 8.509080 12.905199 9.520550 30 C 5.828073 8.133096 7.910507 12.686971 9.048360 31 C 4.498947 6.780108 6.559994 11.430303 7.715593 32 H 7.055001 8.491532 7.722556 10.091727 8.026207 33 H 5.476285 7.188367 7.020936 11.444597 8.013687 34 H 2.477798 4.222200 3.211615 7.092535 3.809385 35 H 2.117408 4.259054 4.326419 9.774867 5.691085 36 H 3.478919 1.076091 2.207046 6.598469 2.933860 37 H 4.824920 2.719832 2.721745 4.570932 2.155494 38 H 6.851602 5.051567 4.634997 2.666802 3.396735 39 H 6.157436 5.875397 4.619373 2.667673 3.397083 40 H 3.755498 4.031171 2.676362 4.581131 2.144025 41 H 4.849689 7.105763 6.273069 9.809504 6.926052 42 H 7.579714 9.970717 9.581140 13.927794 10.589094 43 H 6.472938 8.681438 8.600560 13.558815 9.809220 44 H 3.045692 4.663168 4.600430 9.538695 5.745193 45 H 2.629424 3.927542 3.453230 7.856552 4.313494 46 H 2.745256 4.784258 4.142028 8.473466 5.015603 47 H 2.699370 4.527229 4.395818 9.380069 5.560174 48 H 3.427709 5.714051 5.375586 10.151009 6.475634 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404398 1.382375 0.000000 26 C 8.015909 9.055265 9.003813 7.891229 6.680177 27 C 8.708983 9.622366 9.375603 8.147230 7.054309 28 C 10.085917 11.003948 10.739463 9.492782 8.420475 29 C 10.820847 11.835731 11.699299 10.512291 9.362626 30 C 10.278487 11.387191 11.411155 10.322172 9.090529 31 C 8.922163 10.050149 10.129320 9.089876 7.830299 32 H 8.945946 9.509482 9.230363 8.339574 7.699741 33 H 8.978995 10.029813 10.218213 9.385253 8.257439 34 H 5.153459 6.031268 5.848693 4.709235 3.525518 35 H 6.801673 8.063662 8.378198 7.512119 6.140204 36 H 2.910888 4.235712 5.266983 5.287550 4.292789 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399314 2.150517 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290060 9.091659 8.712552 7.427749 6.432355 42 H 11.895515 12.901772 12.739635 11.533218 10.403166 43 H 10.988161 12.147120 12.256036 11.217125 9.955621 44 H 6.706036 7.876844 8.209115 7.450269 6.202369 45 H 5.305799 6.352954 6.569267 5.800805 4.634849 46 H 6.365131 7.340225 7.213020 6.060451 4.840778 47 H 6.750587 7.895012 8.042832 7.080944 5.780484 48 H 7.781876 8.869209 8.853075 7.736160 6.466589 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380329 32 H 5.149614 5.149223 5.730176 6.281011 6.275875 33 H 3.380932 4.288242 4.716015 4.429895 3.545425 34 H 3.182047 3.591199 4.972927 5.854772 5.615181 35 H 2.708617 3.937672 4.875912 4.948123 4.036924 36 H 7.235139 8.258243 9.529980 9.937621 9.111305 37 H 8.323997 9.154088 10.513242 11.133275 10.468565 38 H 10.034913 10.648852 12.031295 12.830915 12.334183 39 H 8.109394 8.183254 9.480719 10.594534 10.544404 40 H 5.853428 6.107312 7.455465 8.452920 8.277081 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371301 2.159251 1.079847 44 H 2.896233 4.194361 5.172797 5.233395 4.260443 45 H 3.444035 4.433392 5.669203 6.124977 5.452127 46 H 3.360001 3.612945 4.718057 5.485953 5.324527 47 H 3.996494 4.612448 5.524007 5.913596 5.448412 48 H 2.664218 3.039705 3.796369 4.215545 3.950408 31 32 33 34 35 31 C 0.000000 32 H 5.733473 0.000000 33 H 2.923015 4.152120 0.000000 34 H 4.416674 5.373884 5.236183 0.000000 35 H 2.802294 7.008355 4.401451 3.493624 0.000000 36 H 7.761637 9.337913 8.024384 5.258290 5.199080 37 H 9.094279 9.389678 9.049133 5.699774 6.827041 38 H 10.982672 10.326614 10.833226 7.060556 8.936075 39 H 9.384635 8.349582 9.759144 4.970017 8.039361 40 H 7.073591 7.171832 7.730683 2.701214 5.585704 41 H 3.358152 5.069546 4.986184 3.153181 4.414158 42 H 3.376682 6.966380 5.203472 6.903964 5.945639 43 H 2.129215 6.955954 3.776910 6.532769 4.528225 44 H 2.969388 5.152375 2.546130 3.532447 2.452457 45 H 4.131318 4.677437 3.708980 2.391549 3.254603 46 H 4.352971 7.437631 6.384552 2.558648 3.053945 47 H 4.501066 8.581886 6.690660 3.844834 2.509811 48 H 3.199774 7.601562 5.768436 3.657290 2.478300 36 37 38 39 40 36 H 0.000000 37 H 2.266493 0.000000 38 H 4.687849 2.450183 0.000000 39 H 6.302268 4.943056 4.290438 0.000000 40 H 4.766383 4.285162 4.942096 2.466783 0.000000 41 H 8.179014 8.846177 10.141882 7.359690 5.433493 42 H 10.992792 12.211360 13.901709 11.576823 9.474475 43 H 9.606771 11.093472 13.060335 11.493229 9.188460 44 H 5.523689 6.714008 8.682922 7.990008 5.784087 45 H 4.824725 5.494400 7.201973 6.325309 4.279358 46 H 5.801810 6.805600 8.361164 6.284922 3.967200 47 H 5.430292 6.940079 8.820107 7.494085 5.126258 48 H 6.718566 8.074005 9.858517 7.989562 5.623318 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653855 6.242868 4.712690 0.000000 45 H 4.477377 7.181869 6.118685 1.767529 0.000000 46 H 3.373982 6.437826 6.188005 4.650857 4.329037 47 H 4.722754 6.817267 6.074882 4.768518 4.904862 48 H 3.317558 5.104877 4.705936 4.427621 4.775499 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390042 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4043190510 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3644739067 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000020 0.000002 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000048 0.000003 -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= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1457. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 2941 2489. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1998. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1304 830. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000024 0.000004323 0.000001485 2 9 0.000002411 0.000003518 0.000001619 3 9 -0.000001768 -0.000001424 -0.000000792 4 8 -0.000000742 -0.000000943 -0.000000463 5 7 0.000003751 -0.000000969 0.000000417 6 7 0.000003495 -0.000002828 -0.000000333 7 7 0.000005874 -0.000002272 0.000000229 8 7 -0.000001268 0.000000865 0.000000004 9 7 -0.000003244 -0.000006320 -0.000002720 10 6 0.000004894 -0.000003622 -0.000000352 11 6 0.000005013 -0.000000748 0.000000647 12 6 0.000002502 0.000000522 0.000000577 13 6 0.000000216 0.000000722 0.000000289 14 6 -0.000000815 0.000002547 0.000000716 15 6 -0.000003036 0.000002772 0.000000411 16 6 -0.000000640 0.000002393 0.000000746 17 6 -0.000000405 0.000003010 0.000000979 18 6 -0.000000977 0.000001132 0.000000102 19 6 -0.000002975 -0.000004962 -0.000002335 20 6 -0.000001455 -0.000000451 -0.000000386 21 6 -0.000000995 -0.000000477 -0.000000275 22 6 -0.000001334 -0.000001938 -0.000000908 23 6 -0.000002370 -0.000003519 -0.000001587 24 6 -0.000002925 -0.000003567 -0.000001651 25 6 -0.000002365 -0.000001989 -0.000001132 26 6 0.000000298 0.000000870 0.000000353 27 6 -0.000000779 -0.000000387 -0.000000246 28 6 -0.000000704 -0.000000196 -0.000000227 29 6 0.000000275 0.000001238 0.000000481 30 6 0.000001333 0.000002506 0.000001111 31 6 0.000001324 0.000002315 0.000001021 32 1 0.000005158 -0.000005165 -0.000000836 33 1 0.000005387 0.000000834 0.000001229 34 1 -0.000001013 -0.000000927 -0.000000504 35 1 0.000000001 0.000003793 0.000001301 36 1 -0.000000136 0.000003489 0.000001179 37 1 -0.000000192 0.000000787 0.000000238 38 1 -0.000001018 -0.000001859 -0.000000830 39 1 -0.000003682 -0.000004775 -0.000002280 40 1 -0.000002864 -0.000002090 -0.000001219 41 1 -0.000001568 -0.000001515 -0.000000787 42 1 0.000000277 0.000001338 0.000000497 43 1 0.000002193 0.000003633 0.000001627 44 1 0.000003199 0.000001849 0.000001218 45 1 0.000002368 -0.000000024 0.000000393 46 1 -0.000003815 0.000001501 -0.000000172 47 1 -0.000003767 0.000004058 0.000000708 48 1 -0.000003096 0.000002951 0.000000455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006320 RMS 0.000002235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000025 Search for a local minimum. Step number 131 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 DE= -1.14D-11 DEPred=-3.41D-11 R= 3.34D-01 Trust test= 3.34D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-1.54952299D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052721D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002257 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 -0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 -0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65389 R6 1.83695 -0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 -0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 -0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 -0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 -0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 -0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 -0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 -0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 -0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 -0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 -0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 -0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 -0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 -0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 -0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 -0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 -0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85595 0.00000 0.00000 -0.00000 -0.00000 1.85595 A3 1.91577 0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12652 -0.00000 0.00000 -0.00000 -0.00000 2.12652 A5 2.23828 0.00000 0.00000 0.00000 0.00000 2.23828 A6 1.78433 0.00000 0.00000 0.00000 0.00000 1.78433 A7 1.78512 -0.00000 0.00000 0.00000 0.00000 1.78512 A8 1.95843 -0.00000 0.00000 0.00000 0.00000 1.95843 A9 2.01205 -0.00000 0.00000 -0.00000 -0.00000 2.01205 A10 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A11 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A12 1.92748 -0.00000 0.00000 0.00000 0.00000 1.92748 A13 2.13866 0.00000 0.00000 0.00000 0.00000 2.13866 A14 2.21698 -0.00000 0.00000 -0.00000 -0.00000 2.21698 A15 1.97194 -0.00000 0.00000 -0.00000 -0.00000 1.97194 A16 1.87898 0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.88470 0.00000 0.00000 -0.00000 -0.00000 1.88470 A18 1.93174 -0.00000 0.00000 0.00000 0.00000 1.93174 A19 1.89592 0.00000 0.00000 -0.00000 -0.00000 1.89592 A20 1.89888 -0.00000 0.00000 0.00000 0.00000 1.89888 A21 1.91452 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.225617D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901843 8.101474 6.704207 2 9 0 -1.704624 11.027371 3.033242 3 9 0 2.317908 9.179423 -0.077777 4 8 0 1.178724 8.316910 4.486450 5 7 0 1.080407 11.284859 4.982747 6 7 0 2.362991 11.070278 5.339876 7 7 0 2.165401 13.019794 4.214692 8 7 0 -0.479054 7.325835 6.511566 9 7 0 3.573594 4.012773 12.031494 10 6 0 2.969517 12.137797 4.858363 11 6 0 0.983852 12.443664 4.310744 12 6 0 0.046627 10.313055 5.239230 13 6 0 0.063796 9.133627 4.237089 14 6 0 -1.256568 8.316981 4.394174 15 6 0 -1.258397 7.086950 3.485875 16 6 0 -1.425894 7.893488 5.822673 17 6 0 -2.170086 7.374655 8.070931 18 6 0 -0.876434 7.028214 7.795203 19 6 0 2.818881 4.523990 11.315288 20 6 0 0.069649 6.386337 8.713031 21 6 0 -0.206019 6.278532 10.080080 22 6 0 0.689015 5.667091 10.935953 23 6 0 1.889063 5.153218 10.434087 24 6 0 2.177887 5.258833 9.071003 25 6 0 1.273055 5.869994 8.223229 26 6 0 0.190192 9.631058 2.809688 27 6 0 1.219907 9.176776 1.992221 28 6 0 1.314249 9.633868 0.690916 29 6 0 0.417195 10.536724 0.151818 30 6 0 -0.612064 11.000281 0.959345 31 6 0 -0.703516 10.541400 2.257948 32 1 0 4.029068 12.287925 4.982885 33 1 0 0.047284 12.817214 3.931533 34 1 0 1.001542 7.861365 5.326694 35 1 0 -2.084783 8.971404 4.123443 36 1 0 -2.727159 7.231286 8.980374 37 1 0 -1.121381 6.686676 10.484303 38 1 0 0.469708 5.590228 11.990831 39 1 0 3.104922 4.861058 8.684501 40 1 0 1.490065 5.946693 7.168372 41 1 0 1.939313 8.473071 2.378993 42 1 0 0.526697 10.868987 -0.869550 43 1 0 -1.338844 11.711819 0.596613 44 1 0 -0.907929 10.830808 5.206120 45 1 0 0.197121 9.919356 6.241629 46 1 0 -0.406020 6.452285 3.720480 47 1 0 -2.172336 6.512844 3.626484 48 1 0 -1.194038 7.384743 2.440867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844603 0.000000 3 F 8.625722 5.410557 0.000000 4 O 4.649288 4.215698 4.782661 0.000000 5 N 5.381048 3.409291 5.619001 3.010764 0.000000 6 N 6.196263 4.676313 5.738322 3.116387 1.348558 7 N 7.487624 4.510285 5.761684 4.812952 2.185662 8 N 2.551202 5.225143 7.394473 2.798491 4.521402 9 N 9.328921 12.571106 13.225183 9.010476 10.429959 10 C 7.360157 5.139232 5.791550 4.236087 2.076466 11 C 6.299357 3.296331 5.629751 4.135088 1.343035 12 C 3.966198 2.905772 5.891893 2.415143 1.441834 13 C 3.993372 2.857066 4.868387 1.404376 2.493452 14 C 2.844226 3.065796 5.789563 2.437040 3.823110 15 C 3.753376 3.991355 5.465164 2.907492 5.033197 16 C 1.731700 4.204740 7.105280 2.957839 4.299816 17 C 1.712212 6.239975 9.476324 4.995085 5.949141 18 C 2.538591 6.273390 8.764436 4.102713 5.464262 19 C 8.172341 11.460731 12.317710 7.981816 9.425111 20 C 3.975781 7.546340 9.493909 4.777149 6.239565 21 C 4.689041 8.628743 10.861282 6.112380 7.259546 22 C 6.060376 9.844539 11.674417 6.989810 8.194703 23 C 6.749593 10.109044 11.264702 6.774062 8.244274 24 C 6.283788 9.208935 9.954437 5.600740 7.364189 25 C 4.971590 7.899435 8.997263 4.467640 6.313367 26 C 5.202652 2.364317 3.615052 2.348555 2.872233 27 C 6.352000 3.614043 2.343183 2.638606 3.661519 28 C 7.502221 4.067178 1.343407 4.019804 4.604375 29 C 7.738233 3.611850 2.346847 4.929151 4.933298 30 C 6.830052 2.344242 3.602206 4.779945 4.374152 31 C 5.527666 1.356269 4.054578 3.668433 3.340605 32 H 8.278095 6.185898 6.180709 4.913235 3.114602 33 H 6.214763 2.660761 5.870590 4.673417 2.126149 34 H 4.146276 4.754666 5.716503 0.972072 3.441632 35 H 2.843362 2.357978 6.089106 3.348225 4.013590 36 H 2.443088 7.129110 10.549789 6.052260 6.849090 37 H 4.411443 8.642922 11.384201 6.627396 7.500551 38 H 6.754414 10.701805 12.725937 8.015811 9.050691 39 H 7.106552 9.648413 9.800264 5.768603 7.685496 40 H 4.913999 7.288252 7.977627 3.592710 5.782801 41 H 6.502488 4.497862 2.584180 2.245942 3.927264 42 H 8.762180 4.498407 2.586498 5.968666 5.893125 43 H 7.265002 2.557231 4.498852 5.744074 5.027250 44 H 3.697191 2.322662 6.407235 3.345404 2.051715 45 H 3.622465 3.890768 6.706723 2.571386 2.056593 46 H 4.225113 4.805213 5.411453 2.564166 5.211195 47 H 3.539534 4.577297 6.402694 3.901769 5.932277 48 H 4.648265 3.725633 4.679553 3.268538 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844681 6.685053 0.000000 9 N 9.800596 12.008823 7.607230 0.000000 10 C 1.318834 1.356036 6.146600 10.855171 0.000000 11 C 2.201665 1.318032 5.759851 11.721633 2.082381 12 C 2.439069 3.586825 3.289174 9.913017 3.466702 13 C 3.202040 4.418092 2.955679 9.964666 4.225427 14 C 4.645021 5.818809 2.463787 10.009263 5.716109 15 C 5.693740 6.888556 3.133568 10.287191 6.728301 16 C 4.967972 6.462354 1.301272 8.865906 6.185765 17 C 6.454849 8.095345 2.300780 7.744557 7.708672 18 C 5.732433 7.613924 1.376304 6.844107 7.037343 19 C 8.875093 11.091627 6.465483 1.159261 9.984219 20 C 6.211031 8.284322 2.455643 5.378070 7.506464 21 C 7.213195 9.245054 3.729033 4.819456 8.466483 22 C 7.956928 10.070615 4.867342 3.501111 9.165578 23 C 7.822225 10.031962 5.070939 2.586498 9.002246 24 C 6.908579 9.155131 4.228777 3.502167 8.105131 25 C 6.045216 8.245258 2.849412 4.821269 7.313389 26 C 3.632391 4.166415 4.412011 11.316106 4.266785 27 C 4.012330 4.538957 5.170776 11.532292 4.477002 28 C 4.977546 4.960439 6.513288 12.857296 5.135872 29 C 5.566574 5.072357 7.180492 13.915872 5.588322 30 C 5.295744 4.731810 6.659309 13.745454 5.415164 31 C 4.379664 4.266376 5.336994 12.507551 4.775124 32 H 2.094259 2.144530 6.876218 10.879728 1.077355 33 H 3.224549 2.146541 6.090061 12.472467 3.140075 34 H 3.485806 5.403749 1.970502 8.147482 4.730764 35 H 5.066328 5.870422 3.315025 10.915242 6.009334 36 H 7.341711 8.952970 3.340348 7.705040 8.574202 37 H 7.604074 9.498385 4.074769 5.620174 8.837497 38 H 8.823303 10.887706 5.825361 3.481972 9.999590 39 H 7.091642 9.350233 4.862269 3.484481 8.222444 40 H 5.509675 7.694742 2.492159 5.633037 6.771608 41 H 3.961290 4.908523 4.923699 10.758062 4.542995 42 H 6.478385 5.758545 8.249020 14.924081 6.355016 43 H 6.050926 5.203943 7.413687 14.634339 6.075026 44 H 3.282401 3.901274 3.764699 10.637452 4.106548 45 H 2.613192 4.194676 2.693776 8.933691 3.810654 46 H 5.622787 7.070263 2.925506 9.532130 6.709252 47 H 6.653955 7.842343 3.442652 10.483809 7.719862 48 H 5.885566 6.796034 4.133432 11.228563 6.765426 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436317 1.547783 0.000000 14 C 4.696378 2.529180 1.560432 0.000000 15 C 5.865363 3.896806 2.549785 1.529047 0.000000 16 C 5.366275 2.891891 2.504236 1.499542 2.477737 17 C 7.055578 4.643979 4.773107 3.903977 4.683662 18 C 6.702926 4.263241 4.239925 3.656832 4.326621 19 C 10.730901 8.838391 8.884827 8.882449 9.191990 20 C 7.543681 5.242799 5.251828 4.913122 5.438541 21 C 8.527010 6.306746 6.508833 6.130943 6.726409 22 C 9.481681 7.379045 7.568523 7.321344 7.830203 23 C 9.563752 7.550168 7.588019 7.508991 7.869147 24 C 8.701011 6.691033 6.546001 6.559000 6.807622 25 C 7.655346 5.490826 5.291778 5.200808 5.507427 26 C 3.285395 2.527529 1.516868 2.516051 3.004684 27 C 4.012958 3.634664 2.525448 3.555496 3.569364 28 C 4.594265 4.770253 3.793312 4.696532 4.573521 29 C 4.610226 5.105791 4.333937 5.072113 5.081780 30 C 3.982735 4.384469 3.832074 4.406080 4.702687 31 C 3.267995 3.082676 2.547075 3.133268 3.707954 32 H 3.122399 4.452601 5.121445 6.637239 7.566272 33 H 1.077265 2.825046 3.696276 4.708096 5.894009 34 H 4.693606 2.632546 1.919702 2.485204 3.015900 35 H 4.637693 2.754617 2.157689 1.089726 2.154199 36 H 7.921233 5.584564 5.822978 4.937064 5.689254 37 H 8.699870 6.482720 6.813214 6.306016 7.011204 38 H 10.306196 8.250346 8.534691 8.253751 8.806861 39 H 9.006920 7.137740 6.876246 7.026586 7.142749 40 H 7.115681 4.987005 4.558860 4.567103 4.734449 41 H 4.517762 3.892140 2.721474 3.781399 3.656757 42 H 5.433603 6.152781 5.413272 6.115518 6.038219 43 H 4.441315 5.042813 4.676275 5.094425 5.453781 44 H 2.642317 1.086435 2.182589 2.664608 4.135039 45 H 3.274049 1.087406 2.157156 2.844980 4.211322 46 H 6.178736 4.173372 2.770777 2.157402 1.088295 47 H 6.753101 4.686828 3.498804 2.163998 1.088418 48 H 5.816556 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598631 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218810 0.000000 21 C 4.713989 3.015912 2.496426 3.708662 1.398727 22 C 5.964505 4.393015 3.763987 2.446815 2.417087 23 C 6.305804 5.195765 4.257616 1.427237 2.791574 24 C 5.520896 4.937784 3.753299 2.446975 2.417453 25 C 4.140232 3.760641 2.478907 3.709736 1.398107 26 C 3.835227 6.192168 5.724321 10.263401 6.737374 27 C 4.829022 7.189604 6.533418 10.541571 7.367424 28 C 6.072251 8.468131 7.877780 11.884951 8.743559 29 C 6.522444 8.910951 8.509080 12.905198 9.520550 30 C 5.828074 8.133096 7.910509 12.686974 9.048363 31 C 4.498948 6.780108 6.559997 11.430307 7.715597 32 H 7.054994 8.491511 7.722541 10.091709 8.026191 33 H 5.476290 7.188379 7.020949 11.444613 8.013702 34 H 2.477796 4.222197 3.211615 7.092536 3.809385 35 H 2.117408 4.259054 4.326420 9.774868 5.691086 36 H 3.478919 1.076091 2.207046 6.598472 2.933861 37 H 4.824926 2.719827 2.721747 4.570931 2.155495 38 H 6.851605 5.051565 4.634997 2.666802 3.396735 39 H 6.157433 5.875401 4.619373 2.667673 3.397083 40 H 3.755494 4.031177 2.676363 4.581130 2.144025 41 H 4.849687 7.105760 6.273067 9.809498 6.926048 42 H 7.579713 9.970717 9.581140 13.927792 10.589094 43 H 6.472939 8.681439 8.600563 13.558819 9.809223 44 H 3.045698 4.663172 4.600442 9.538711 5.745208 45 H 2.629419 3.927533 3.453232 7.856566 4.313503 46 H 2.745255 4.784257 4.142022 8.473454 5.015593 47 H 2.699370 4.527232 4.395814 9.380058 5.560167 48 H 3.427709 5.714052 5.375583 10.150999 6.475629 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782270 2.421044 1.397345 0.000000 25 C 2.408830 2.782291 2.404398 1.382375 0.000000 26 C 8.015923 9.055277 9.003815 7.891220 6.680166 27 C 8.708992 9.622373 9.375601 8.147217 7.054296 28 C 10.085926 11.003955 10.739461 9.492769 8.420462 29 C 10.820859 11.835741 11.699298 10.512280 9.362614 30 C 10.278502 11.387205 11.411158 10.322163 9.090519 31 C 8.922180 10.050164 10.129325 9.089869 7.830290 32 H 8.945958 9.509491 9.230345 8.339527 7.699694 33 H 8.979040 10.029855 10.218229 9.385241 8.257424 34 H 5.153469 6.031277 5.848694 4.709226 3.525506 35 H 6.801679 8.063667 8.378199 7.512116 6.140200 36 H 2.910883 4.235710 5.266987 5.287557 4.292796 37 H 1.080678 2.126282 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398984 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384331 2.136880 1.079676 41 H 8.290066 9.091663 8.712548 7.427734 6.432340 42 H 11.895526 12.901782 12.739634 11.533206 10.403154 43 H 10.988178 12.147136 12.256041 11.217117 9.955612 44 H 6.706071 7.876877 8.209131 7.450268 6.202364 45 H 5.305830 6.352983 6.569281 5.800799 4.634836 46 H 6.365116 7.340210 7.213009 6.060445 4.840775 47 H 6.750571 7.894996 8.042823 7.080944 5.780488 48 H 7.781867 8.869200 8.853066 7.736154 6.466585 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385749 1.380328 32 H 5.149631 5.149244 5.730206 6.281046 6.275907 33 H 3.380910 4.288213 4.715982 4.429866 3.545403 34 H 3.182046 3.591197 4.972925 5.854771 5.615181 35 H 2.708618 3.937672 4.875912 4.948124 4.036925 36 H 7.235137 8.258240 9.529978 9.937619 9.111304 37 H 8.324021 9.154107 10.513261 11.133298 10.468592 38 H 10.034930 10.648865 12.031307 12.830932 12.334204 39 H 8.109376 8.183233 9.480697 10.594514 10.544386 40 H 5.853404 6.107287 7.455441 8.452896 8.277059 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400768 3.862819 3.371302 2.159251 1.079847 44 H 2.896231 4.194359 5.172795 5.233393 4.260441 45 H 3.444036 4.433394 5.669205 6.124979 5.452128 46 H 3.360001 3.612944 4.718056 5.485952 5.324527 47 H 3.996493 4.612446 5.524005 5.913594 5.448411 48 H 2.664217 3.039703 3.796366 4.215543 3.950407 31 32 33 34 35 31 C 0.000000 32 H 5.733497 0.000000 33 H 2.922998 4.152119 0.000000 34 H 4.416674 5.373877 5.236175 0.000000 35 H 2.802295 7.008361 4.401454 3.493622 0.000000 36 H 7.761636 9.337886 8.024396 5.258287 5.199080 37 H 9.094306 9.389713 9.049203 5.699792 6.827053 38 H 10.982694 10.326640 10.833285 7.060569 8.936082 39 H 9.384618 8.349512 9.759112 4.970002 8.039354 40 H 7.073569 7.171758 7.730640 2.701185 5.585696 41 H 3.358152 5.069560 4.986154 3.153179 4.414158 42 H 3.376682 6.966418 5.203443 6.903963 5.945640 43 H 2.129215 6.955988 3.776895 6.532769 4.528226 44 H 2.969386 5.152374 2.546137 3.532451 2.452460 45 H 4.131319 4.677432 3.708986 2.391553 3.254598 46 H 4.352972 7.437632 6.384540 2.558644 3.053945 47 H 4.501065 8.581889 6.690654 3.844831 2.509811 48 H 3.199774 7.601572 5.768423 3.657285 2.478302 36 37 38 39 40 36 H 0.000000 37 H 2.266478 0.000000 38 H 4.687844 2.450182 0.000000 39 H 6.302276 4.943056 4.290438 0.000000 40 H 4.766393 4.285163 4.942096 2.466782 0.000000 41 H 8.179011 8.846191 10.141891 7.359668 5.433466 42 H 10.992791 12.211382 13.901725 11.576802 9.474452 43 H 9.606771 11.093501 13.060358 11.493212 9.188439 44 H 5.523690 6.714060 8.682964 7.989995 5.784063 45 H 4.824713 5.494447 7.202012 6.325291 4.279323 46 H 5.801811 6.805584 8.361145 6.284920 3.967205 47 H 5.430296 6.940057 8.820086 7.494090 5.126273 48 H 6.718568 8.073997 9.858507 7.989556 5.623317 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517984 0.000000 44 H 4.653853 6.242865 4.712687 0.000000 45 H 4.477379 7.181871 6.118686 1.767529 0.000000 46 H 3.373981 6.437825 6.188005 4.650860 4.329036 47 H 4.722752 6.817264 6.074881 4.768521 4.904858 48 H 3.317556 5.104875 4.705935 4.427623 4.775497 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390042 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4042562241 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3644110772 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000042 -0.000000 0.000005 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3090 1578. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 1366 31. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000074 0.000004261 0.000001397 2 9 0.000002383 0.000003556 0.000001657 3 9 -0.000001769 -0.000001418 -0.000000796 4 8 -0.000000889 -0.000000901 -0.000000459 5 7 0.000003830 -0.000000901 0.000000272 6 7 0.000003652 -0.000002910 -0.000000393 7 7 0.000005762 -0.000002365 0.000000203 8 7 -0.000001111 0.000000791 0.000000252 9 7 -0.000003225 -0.000006304 -0.000002715 10 6 0.000004905 -0.000003662 -0.000000261 11 6 0.000005033 -0.000000389 0.000000763 12 6 0.000002356 0.000000400 0.000000548 13 6 0.000000514 0.000000588 0.000000235 14 6 -0.000000890 0.000002467 0.000000777 15 6 -0.000002965 0.000002806 0.000000413 16 6 -0.000000912 0.000002565 0.000000555 17 6 -0.000000304 0.000002900 0.000000893 18 6 -0.000001023 0.000001121 0.000000303 19 6 -0.000002843 -0.000005106 -0.000002167 20 6 -0.000001458 -0.000000434 -0.000000394 21 6 -0.000000952 -0.000000392 -0.000000398 22 6 -0.000001399 -0.000001878 -0.000000890 23 6 -0.000002455 -0.000003443 -0.000001678 24 6 -0.000002887 -0.000003591 -0.000001745 25 6 -0.000002541 -0.000002028 -0.000001087 26 6 0.000000229 0.000000948 0.000000338 27 6 -0.000000750 -0.000000344 -0.000000334 28 6 -0.000000716 -0.000000234 -0.000000100 29 6 0.000000265 0.000001259 0.000000462 30 6 0.000001393 0.000002494 0.000001013 31 6 0.000001363 0.000002237 0.000001095 32 1 0.000005144 -0.000005155 -0.000000858 33 1 0.000005382 0.000000704 0.000001243 34 1 -0.000000981 -0.000000926 -0.000000475 35 1 -0.000000026 0.000003842 0.000001286 36 1 -0.000000120 0.000003486 0.000001134 37 1 -0.000000168 0.000000845 0.000000243 38 1 -0.000000993 -0.000001838 -0.000000810 39 1 -0.000003685 -0.000004807 -0.000002277 40 1 -0.000002864 -0.000002104 -0.000001235 41 1 -0.000001576 -0.000001509 -0.000000817 42 1 0.000000262 0.000001342 0.000000511 43 1 0.000002193 0.000003635 0.000001624 44 1 0.000003112 0.000001860 0.000001179 45 1 0.000002387 0.000000008 0.000000464 46 1 -0.000003824 0.000001502 -0.000000164 47 1 -0.000003794 0.000004035 0.000000713 48 1 -0.000003122 0.000002984 0.000000481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006304 RMS 0.000002236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000047 Search for a local minimum. Step number 132 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= -1.86D-11 DEPred=-1.23D-11 R= 1.52D+00 Trust test= 1.52D+00 RLast= 9.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-4.66076186D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052722D-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 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 -0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 -0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65389 -0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 -0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 -0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 -0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 -0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 -0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 -0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 -0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 -0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85595 0.00000 0.00000 0.00000 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D103 -0.00195 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D104 3.13706 -0.00000 0.00000 -0.00000 -0.00000 3.13706 D105 0.02911 -0.00000 0.00000 -0.00000 -0.00000 0.02911 D106 -3.13400 -0.00000 0.00000 -0.00000 -0.00000 -3.13400 D107 -3.11849 0.00000 0.00000 0.00000 0.00000 -3.11849 D108 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D109 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D110 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D111 0.00276 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D112 -3.14010 0.00000 0.00000 -0.00000 -0.00000 -3.14010 D113 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13831 D114 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 D115 0.00455 0.00000 0.00000 0.00000 0.00000 0.00455 D116 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D117 -0.00481 0.00000 0.00000 0.00000 0.00000 -0.00481 D118 3.13356 -0.00000 0.00000 -0.00000 -0.00000 3.13355 D119 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12212 -0.00000 0.00000 -0.00000 -0.00000 3.12212 D122 0.00185 -0.00000 0.00000 -0.00000 -0.00000 0.00185 D123 -0.01631 -0.00000 0.00000 0.00000 0.00000 -0.01631 D124 -3.13658 0.00000 0.00000 -0.00000 -0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.160195D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901843 8.101459 6.704195 2 9 0 -1.704621 11.027366 3.033250 3 9 0 2.317919 9.179446 -0.077776 4 8 0 1.178727 8.316899 4.486445 5 7 0 1.080401 11.284853 4.982750 6 7 0 2.362992 11.070272 5.339852 7 7 0 2.165372 13.019809 4.214711 8 7 0 -0.479053 7.325824 6.511559 9 7 0 3.573590 4.012784 12.031505 10 6 0 2.969504 12.137803 4.858350 11 6 0 0.983827 12.443673 4.310773 12 6 0 0.046629 10.313041 5.239233 13 6 0 0.063801 9.133617 4.237087 14 6 0 -1.256565 8.316970 4.394166 15 6 0 -1.258391 7.086943 3.485863 16 6 0 -1.425893 7.893474 5.822664 17 6 0 -2.170086 7.374646 8.070923 18 6 0 -0.876433 7.028207 7.795196 19 6 0 2.818876 4.523997 11.315296 20 6 0 0.069649 6.386335 8.713029 21 6 0 -0.205995 6.278587 10.080087 22 6 0 0.689038 5.667150 10.935963 23 6 0 1.889060 5.153222 10.434091 24 6 0 2.177861 5.258782 9.070998 25 6 0 1.273030 5.869940 8.223220 26 6 0 0.190198 9.631057 2.809689 27 6 0 1.219914 9.176782 1.992220 28 6 0 1.314258 9.633884 0.690919 29 6 0 0.417204 10.536743 0.151826 30 6 0 -0.612057 11.000292 0.959354 31 6 0 -0.703511 10.541402 2.257955 32 1 0 4.029057 12.287935 4.982856 33 1 0 0.047251 12.817223 3.931583 34 1 0 1.001547 7.861353 5.326689 35 1 0 -2.084778 8.971394 4.123436 36 1 0 -2.727159 7.231276 8.980365 37 1 0 -1.121335 6.686777 10.484312 38 1 0 0.469751 5.590332 11.990849 39 1 0 3.104876 4.860965 8.684492 40 1 0 1.490021 5.946598 7.168356 41 1 0 1.939321 8.473076 2.378988 42 1 0 0.526707 10.869013 -0.869539 43 1 0 -1.338838 11.711832 0.596626 44 1 0 -0.907930 10.830788 5.206129 45 1 0 0.197129 9.919338 6.241630 46 1 0 -0.406015 6.452277 3.720467 47 1 0 -2.172331 6.512836 3.626468 48 1 0 -1.194031 7.384741 2.440857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844595 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649289 4.215697 4.782662 0.000000 5 N 5.381044 3.409281 5.618996 3.010771 0.000000 6 N 6.196271 4.676295 5.738288 3.116385 1.348558 7 N 7.487614 4.510269 5.761693 4.812970 2.185662 8 N 2.551202 5.225137 7.394478 2.798491 4.521401 9 N 9.328919 12.571096 13.225195 9.010477 10.429953 10 C 7.360159 5.139212 5.791526 4.236096 2.076466 11 C 6.299343 3.296323 5.629772 4.135107 1.343035 12 C 3.966194 2.905770 5.891891 2.415144 1.441834 13 C 3.993371 2.857065 4.868387 1.404375 2.493453 14 C 2.844226 3.065794 5.789565 2.437040 3.823110 15 C 3.753377 3.991355 5.465171 2.907491 5.033197 16 C 1.731700 4.204735 7.105283 2.957840 4.299816 17 C 1.712212 6.239964 9.476327 4.995084 5.949134 18 C 2.538591 6.273380 8.764440 4.102712 5.464256 19 C 8.172339 11.460721 12.317721 7.981817 9.425106 20 C 3.975781 7.546329 9.493916 4.777148 6.239558 21 C 4.689041 8.628712 10.861275 6.112364 7.259501 22 C 6.060376 9.844511 11.674413 6.989796 8.194663 23 C 6.749591 10.109033 11.264712 6.774062 8.244268 24 C 6.283786 9.208942 9.954460 5.600757 7.364220 25 C 4.971588 7.899445 8.997286 4.467660 6.313401 26 C 5.202650 2.364317 3.615052 2.348556 2.872229 27 C 6.352000 3.614043 2.343183 2.638608 3.661516 28 C 7.502221 4.067178 1.343407 4.019805 4.604368 29 C 7.738231 3.611850 2.346847 4.929152 4.933287 30 C 6.830047 2.344243 3.602206 4.779945 4.374140 31 C 5.527661 1.356269 4.054578 3.668433 3.340594 32 H 8.278101 6.185876 6.180671 4.913241 3.114602 33 H 6.214737 2.660760 5.870632 4.673439 2.126148 34 H 4.146279 4.754665 5.716506 0.972072 3.441637 35 H 2.843360 2.357975 6.089106 3.348225 4.013586 36 H 2.443089 7.129099 10.549791 6.052259 6.849082 37 H 4.411442 8.642873 11.384181 6.627367 7.500475 38 H 6.754415 10.701766 12.725925 8.015790 9.050631 39 H 7.106550 9.648434 9.800301 5.768633 7.685553 40 H 4.913995 7.288281 7.977665 3.592754 5.782874 41 H 6.502490 4.497863 2.584180 2.245944 3.927265 42 H 8.762178 4.498407 2.586498 5.968667 5.893114 43 H 7.264996 2.557231 4.498852 5.744075 5.027237 44 H 3.697178 2.322663 6.407237 3.345403 2.051715 45 H 3.622469 3.890768 6.706719 2.571385 2.056594 46 H 4.225115 4.805214 5.411462 2.564166 5.211198 47 H 3.539536 4.577296 6.402701 3.901768 5.932278 48 H 4.648264 3.725634 4.679559 3.268536 5.181229 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844689 6.685055 0.000000 9 N 9.800607 12.008824 7.607230 0.000000 10 C 1.318834 1.356036 6.146608 10.855184 0.000000 11 C 2.201665 1.318032 5.759848 11.721624 2.082381 12 C 2.439070 3.586825 3.289167 9.913004 3.466703 13 C 3.202032 4.418099 2.955677 9.964662 4.225425 14 C 4.645018 5.818811 2.463787 10.009263 5.716108 15 C 5.693734 6.888562 3.133571 10.287200 6.728300 16 C 4.967978 6.462353 1.301272 8.865906 6.185770 17 C 6.454858 8.095333 2.300780 7.744555 7.708675 18 C 5.732441 7.613918 1.376304 6.844106 7.037348 19 C 8.875104 11.091628 6.465482 1.159261 9.984232 20 C 6.211039 8.284316 2.455643 5.378069 7.506470 21 C 7.213166 9.245003 3.729029 4.819456 8.466448 22 C 7.956904 10.070571 4.867339 3.501111 9.165548 23 C 7.822235 10.031960 5.070938 2.586498 9.002256 24 C 6.908628 9.155175 4.228780 3.502167 8.105186 25 C 6.045269 8.245304 2.849417 4.821269 7.313445 26 C 3.632369 4.166419 4.412011 11.316105 4.266771 27 C 4.012303 4.538966 5.170779 11.532298 4.476987 28 C 4.977513 4.960443 6.513291 12.857303 5.135848 29 C 5.566540 5.072351 7.180493 13.915875 5.588291 30 C 5.295713 4.731798 6.659308 13.745451 5.415134 31 C 4.379639 4.266367 5.336991 12.507547 4.775101 32 H 2.094259 2.144530 6.876229 10.879753 1.077355 33 H 3.224549 2.146541 6.090052 12.472447 3.140075 34 H 3.485809 5.403763 1.970504 8.147481 4.730774 35 H 5.066322 5.870415 3.315025 10.915241 6.009328 36 H 7.341721 8.952957 3.340348 7.705036 8.574205 37 H 7.604014 9.498296 4.074760 5.620175 8.837426 38 H 8.823257 10.887635 5.825356 3.481972 9.999535 39 H 7.091720 9.350312 4.862274 3.484480 8.222534 40 H 5.509768 7.694832 2.492167 5.633037 6.771708 41 H 3.961268 4.908540 4.923704 10.758072 4.542988 42 H 6.478348 5.758537 8.249022 14.924085 6.354983 43 H 6.050896 5.203924 7.413685 14.634334 6.074994 44 H 3.282403 3.901271 3.764685 10.637431 4.106548 45 H 2.613200 4.194675 2.693771 8.933673 3.810658 46 H 5.622784 7.070276 2.925511 9.532142 6.709256 47 H 6.653952 7.842347 3.442658 10.483822 7.719862 48 H 5.885553 6.796039 4.133435 11.228572 6.765419 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436328 1.547783 0.000000 14 C 4.696380 2.529180 1.560433 0.000000 15 C 5.865371 3.896806 2.549785 1.529047 0.000000 16 C 5.366272 2.891888 2.504235 1.499542 2.477738 17 C 7.055560 4.643969 4.773104 3.903976 4.683666 18 C 6.702913 4.263229 4.239921 3.656831 4.326626 19 C 10.730891 8.838378 8.884823 8.882449 9.191998 20 C 7.543668 5.242786 5.251823 4.913122 5.438548 21 C 8.526954 6.306703 6.508811 6.130937 6.726423 22 C 9.481630 7.379006 7.568504 7.321340 7.830216 23 C 9.563741 7.550154 7.588015 7.508991 7.869155 24 C 8.701041 6.691047 6.546013 6.559005 6.807623 25 C 7.655380 5.490845 5.291793 5.200813 5.507426 26 C 3.285408 2.527528 1.516868 2.516052 3.004686 27 C 4.012978 3.634663 2.525448 3.555498 3.569369 28 C 4.594283 4.770251 3.793312 4.696534 4.573527 29 C 4.610236 5.105789 4.333937 5.072114 5.081785 30 C 3.982738 4.384466 3.832074 4.406080 4.702691 31 C 3.267997 3.082674 2.547075 3.133268 3.707956 32 H 3.122399 4.452602 5.121440 6.637237 7.566268 33 H 1.077265 2.825044 3.696290 4.708099 5.894021 34 H 4.693618 2.632544 1.919702 2.485207 3.015903 35 H 4.637689 2.754618 2.157690 1.089726 2.154199 36 H 7.921211 5.584554 5.822975 4.937064 5.689259 37 H 8.699778 6.482652 6.813178 6.306004 7.011220 38 H 10.306121 8.250293 8.534664 8.253745 8.806878 39 H 9.006982 7.137773 6.876271 7.026594 7.142746 40 H 7.115757 4.987055 4.558896 4.567114 4.734439 41 H 4.517787 3.892140 2.721474 3.781401 3.656761 42 H 5.433612 6.152778 5.413272 6.115519 6.038225 43 H 4.441311 5.042810 4.676274 5.094425 5.453784 44 H 2.642311 1.086435 2.182589 2.664603 4.135035 45 H 3.274045 1.087406 2.157157 2.844984 4.211325 46 H 6.178750 4.173372 2.770777 2.157402 1.088295 47 H 6.753105 4.686828 3.498805 2.163998 1.088418 48 H 5.816566 4.236164 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598629 5.684847 0.000000 20 C 3.586408 2.530903 1.466113 4.218809 0.000000 21 C 4.713986 3.015914 2.496426 3.708662 1.398726 22 C 5.964502 4.393016 3.763986 2.446815 2.417087 23 C 6.305803 5.195763 4.257615 1.427237 2.791573 24 C 5.520898 4.937780 3.753298 2.446975 2.417452 25 C 4.140235 3.760636 2.478907 3.709736 1.398107 26 C 3.835226 6.192165 5.724318 10.263400 6.737372 27 C 4.829024 7.189604 6.533420 10.541576 7.367426 28 C 6.072253 8.468132 7.877781 11.884957 8.743562 29 C 6.522444 8.910949 8.509079 12.905201 9.520550 30 C 5.828072 8.133091 7.910505 12.686971 9.048359 31 C 4.498945 6.780102 6.559991 11.430302 7.715591 32 H 7.055001 8.491521 7.722553 10.091732 8.026206 33 H 5.476280 7.188348 7.020926 11.444593 8.013678 34 H 2.477799 4.222198 3.211615 7.092535 3.809385 35 H 2.117408 4.259053 4.326419 9.774867 5.691085 36 H 3.478919 1.076091 2.207045 6.598468 2.933859 37 H 4.824918 2.719833 2.721745 4.570932 2.155494 38 H 6.851601 5.051568 4.634997 2.666802 3.396735 39 H 6.157438 5.875396 4.619373 2.667673 3.397083 40 H 3.755499 4.031170 2.676362 4.581131 2.144024 41 H 4.849691 7.105764 6.273071 9.809508 6.926054 42 H 7.579714 9.970714 9.581140 13.927796 10.589094 43 H 6.472936 8.681432 8.600556 13.558814 9.809217 44 H 3.045687 4.663152 4.600422 9.538690 5.745186 45 H 2.629422 3.927528 3.453222 7.856548 4.313488 46 H 2.745256 4.784263 4.142029 8.473466 5.015603 47 H 2.699372 4.527240 4.395823 9.380070 5.560178 48 H 3.427709 5.714055 5.375587 10.151008 6.475635 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015903 9.055260 9.003813 7.891235 6.680183 27 C 8.708980 9.622364 9.375605 8.147237 7.054316 28 C 10.085913 11.003945 10.739466 9.492789 8.420483 29 C 10.820842 11.835727 11.699300 10.512298 9.362632 30 C 10.278480 11.387185 11.411155 10.322177 9.090534 31 C 8.922155 10.050142 10.129319 9.089881 7.830304 32 H 8.945931 9.509469 9.230367 8.339594 7.699759 33 H 8.978974 10.029794 10.218208 9.385261 8.257446 34 H 5.153455 6.031265 5.848693 4.709240 3.525525 35 H 6.801671 8.063660 8.378197 7.512120 6.140206 36 H 2.910889 4.235712 5.266983 5.287549 4.292787 37 H 1.080678 2.126283 3.378875 3.862813 3.393044 38 H 2.140407 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290059 9.091658 8.712556 7.427757 6.432364 42 H 11.895510 12.901768 12.739636 11.533225 10.403173 43 H 10.988153 12.147113 12.256035 11.217130 9.955626 44 H 6.706020 7.876831 8.209110 7.450273 6.202373 45 H 5.305782 6.352940 6.569263 5.800811 4.634856 46 H 6.365134 7.340228 7.213020 6.060447 4.840774 47 H 6.750596 7.895020 8.042834 7.080941 5.780481 48 H 7.781878 8.869211 8.853074 7.736157 6.466586 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380329 32 H 5.149611 5.149219 5.730170 6.281004 6.275869 33 H 3.380937 4.288249 4.716022 4.429901 3.545429 34 H 3.182048 3.591200 4.972928 5.854773 5.615182 35 H 2.708616 3.937671 4.875911 4.948122 4.036923 36 H 7.235134 8.258241 9.529979 9.937617 9.111298 37 H 8.323986 9.154081 10.513234 11.133265 10.468553 38 H 10.034905 10.648847 12.031289 12.830908 12.334174 39 H 8.109404 8.183266 9.480731 10.594546 10.544414 40 H 5.853440 6.107326 7.455479 8.452932 8.277093 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896233 4.194361 5.172796 5.233395 4.260442 45 H 3.444034 4.433391 5.669202 6.124976 5.452126 46 H 3.360005 3.612951 4.718064 5.485959 5.324532 47 H 3.996495 4.612451 5.524010 5.913599 5.448414 48 H 2.664219 3.039707 3.796372 4.215549 3.950412 31 32 33 34 35 31 C 0.000000 32 H 5.733469 0.000000 33 H 2.923019 4.152120 0.000000 34 H 4.416674 5.373887 5.236186 0.000000 35 H 2.802293 7.008354 4.401449 3.493625 0.000000 36 H 7.761629 9.337897 8.024360 5.258289 5.199079 37 H 9.094265 9.389650 9.049100 5.699767 6.827037 38 H 10.982662 10.326592 10.833200 7.060551 8.936072 39 H 9.384644 8.349616 9.759162 4.970026 8.039364 40 H 7.073602 7.171867 7.730703 2.701228 5.585707 41 H 3.358152 5.069544 4.986190 3.153182 4.414158 42 H 3.376682 6.966371 5.203478 6.903965 5.945638 43 H 2.129216 6.955947 3.776913 6.532769 4.528224 44 H 2.969388 5.152375 2.546127 3.532447 2.452456 45 H 4.131317 4.677438 3.708977 2.391549 3.254604 46 H 4.352975 7.437634 6.384557 2.558647 3.053945 47 H 4.501067 8.581886 6.690660 3.844835 2.509811 48 H 3.199777 7.601560 5.768441 3.657287 2.478300 36 37 38 39 40 36 H 0.000000 37 H 2.266496 0.000000 38 H 4.687851 2.450184 0.000000 39 H 6.302265 4.943056 4.290438 0.000000 40 H 4.766381 4.285162 4.942096 2.466784 0.000000 41 H 8.179014 8.846171 10.141879 7.359703 5.433508 42 H 10.992788 12.211350 13.901702 11.576835 9.474487 43 H 9.606763 11.093458 13.060324 11.493239 9.188471 44 H 5.523670 6.713984 8.682903 7.990019 5.784100 45 H 4.824708 5.494374 7.201954 6.325322 4.279376 46 H 5.801817 6.805606 8.361168 6.284916 3.967191 47 H 5.430304 6.940092 8.820118 7.494078 5.126248 48 H 6.718572 8.074008 9.858520 7.989557 5.623312 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653855 6.242867 4.712689 0.000000 45 H 4.477377 7.181868 6.118684 1.767529 0.000000 46 H 3.373988 6.437833 6.188010 4.650857 4.329037 47 H 4.722757 6.817270 6.074884 4.768516 4.904862 48 H 3.317558 5.104881 4.705940 4.427621 4.775499 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390044 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4046031551 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3647580064 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000051 0.000003 -0.000010 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= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3433. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 3558 3309. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3433. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1270 224. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000004 0.000004365 0.000001584 2 9 0.000002393 0.000003531 0.000001616 3 9 -0.000001747 -0.000001442 -0.000000813 4 8 -0.000000612 -0.000001029 -0.000000495 5 7 0.000003470 -0.000001063 0.000000430 6 7 0.000003584 -0.000002844 -0.000000231 7 7 0.000005935 -0.000002338 0.000000412 8 7 -0.000001204 0.000000999 -0.000000077 9 7 -0.000003306 -0.000006302 -0.000002759 10 6 0.000004836 -0.000003423 -0.000000586 11 6 0.000005139 -0.000000854 0.000000490 12 6 0.000002486 0.000000509 0.000000632 13 6 0.000000003 0.000000830 0.000000347 14 6 -0.000000697 0.000002596 0.000000667 15 6 -0.000003085 0.000002789 0.000000409 16 6 -0.000000634 0.000002315 0.000000801 17 6 -0.000000468 0.000002945 0.000000936 18 6 -0.000001056 0.000001164 0.000000226 19 6 -0.000002820 -0.000005026 -0.000002247 20 6 -0.000001476 -0.000000465 -0.000000456 21 6 -0.000000966 -0.000000409 -0.000000200 22 6 -0.000001486 -0.000001900 -0.000000926 23 6 -0.000002360 -0.000003532 -0.000001544 24 6 -0.000002932 -0.000003514 -0.000001752 25 6 -0.000002373 -0.000002072 -0.000001191 26 6 0.000000336 0.000000830 0.000000400 27 6 -0.000000729 -0.000000446 -0.000000201 28 6 -0.000000816 -0.000000093 -0.000000301 29 6 0.000000351 0.000001188 0.000000485 30 6 0.000001331 0.000002490 0.000001179 31 6 0.000001301 0.000002370 0.000000901 32 1 0.000005139 -0.000005186 -0.000000823 33 1 0.000005411 0.000000904 0.000001248 34 1 -0.000001054 -0.000000924 -0.000000509 35 1 -0.000000012 0.000003772 0.000001305 36 1 -0.000000136 0.000003474 0.000001167 37 1 -0.000000179 0.000000762 0.000000246 38 1 -0.000001028 -0.000001861 -0.000000807 39 1 -0.000003644 -0.000004786 -0.000002301 40 1 -0.000002837 -0.000002084 -0.000001218 41 1 -0.000001567 -0.000001514 -0.000000763 42 1 0.000000275 0.000001329 0.000000514 43 1 0.000002184 0.000003632 0.000001634 44 1 0.000003256 0.000001850 0.000001214 45 1 0.000002395 -0.000000035 0.000000389 46 1 -0.000003784 0.000001505 -0.000000163 47 1 -0.000003741 0.000004072 0.000000711 48 1 -0.000003079 0.000002921 0.000000419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006302 RMS 0.000002236 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 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= -2.23D-11 DEPred=-2.16D-11 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-3.74119497D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052724D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002569 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 -0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65389 R6 1.83695 -0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 -0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 -0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 -0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 -0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 -0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 -0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 -0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 -0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 -0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85595 -0.00000 0.00000 -0.00000 -0.00000 1.85595 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12652 0.00000 0.00000 -0.00000 -0.00000 2.12652 A5 2.23828 0.00000 0.00000 0.00000 0.00000 2.23828 A6 1.78433 0.00000 0.00000 0.00000 0.00000 1.78433 A7 1.78512 0.00000 0.00000 0.00000 0.00000 1.78512 A8 1.95843 -0.00000 0.00000 0.00000 0.00000 1.95843 A9 2.01205 0.00000 0.00000 -0.00000 -0.00000 2.01205 A10 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A11 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A12 1.92748 0.00000 0.00000 0.00000 0.00000 1.92748 A13 2.13866 0.00000 0.00000 0.00000 0.00000 2.13866 A14 2.21698 -0.00000 0.00000 -0.00000 -0.00000 2.21698 A15 1.97194 -0.00000 0.00000 -0.00000 -0.00000 1.97194 A16 1.87898 0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.88470 0.00000 0.00000 -0.00000 -0.00000 1.88470 A18 1.93174 0.00000 0.00000 0.00000 0.00000 1.93174 A19 1.89592 0.00000 0.00000 -0.00000 -0.00000 1.89592 A20 1.89888 -0.00000 0.00000 0.00000 0.00000 1.89888 A21 1.91452 0.00000 0.00000 -0.00000 -0.00000 1.91452 A22 1.92787 -0.00000 0.00000 0.00000 0.00000 1.92787 A23 1.86674 -0.00000 0.00000 -0.00000 -0.00000 1.86674 A24 1.90099 0.00000 0.00000 0.00000 0.00000 1.90099 A25 1.93940 -0.00000 0.00000 0.00000 0.00000 1.93940 A26 1.91438 -0.00000 0.00000 -0.00000 -0.00000 1.91438 A27 1.94144 -0.00000 0.00000 0.00000 0.00000 1.94144 A28 1.91691 0.00000 0.00000 0.00000 0.00000 1.91691 A29 1.87947 0.00000 0.00000 0.00000 0.00000 1.87947 A30 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A31 1.91199 0.00000 0.00000 0.00000 0.00000 1.91199 A32 1.89700 0.00000 0.00000 0.00000 0.00000 1.89700 A33 1.91786 -0.00000 0.00000 -0.00000 -0.00000 1.91786 A34 1.92685 -0.00000 0.00000 -0.00000 -0.00000 1.92685 A35 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A36 1.89886 0.00000 0.00000 -0.00000 -0.00000 1.89886 A37 1.89673 -0.00000 0.00000 -0.00000 -0.00000 1.89673 A38 1.89439 -0.00000 0.00000 0.00000 0.00000 1.89439 A39 1.98566 0.00000 0.00000 -0.00000 -0.00000 1.98566 A40 2.14988 0.00000 0.00000 0.00000 0.00000 2.14989 A41 2.14761 -0.00000 0.00000 -0.00000 -0.00000 2.14761 A42 1.92937 -0.00000 0.00000 0.00000 0.00000 1.92937 A43 2.10589 0.00000 0.00000 -0.00000 -0.00000 2.10588 A44 2.24779 0.00000 0.00000 0.00000 0.00000 2.24780 A45 1.98937 0.00000 0.00000 -0.00000 -0.00000 1.98937 A46 2.08545 -0.00000 0.00000 -0.00000 -0.00000 2.08545 A47 2.20833 0.00000 0.00000 0.00000 0.00000 2.20833 A48 2.11579 0.00000 0.00000 0.00000 0.00000 2.11579 A49 2.09186 -0.00000 0.00000 0.00000 0.00000 2.09186 A50 2.07553 0.00000 0.00000 -0.00000 -0.00000 2.07553 A51 2.10838 -0.00000 0.00000 0.00000 0.00000 2.10838 A52 2.09833 0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07639 -0.00000 0.00000 -0.00000 -0.00000 2.07639 A54 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A55 2.10031 -0.00000 0.00000 -0.00000 -0.00000 2.10031 A56 2.09266 0.00000 0.00000 0.00000 0.00000 2.09266 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09549 -0.00000 0.00000 0.00000 0.00000 2.09549 A59 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09396 A60 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A61 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A62 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A63 2.10810 -0.00000 0.00000 0.00000 0.00000 2.10810 A64 2.08179 0.00000 0.00000 0.00000 0.00000 2.08179 A65 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A66 2.10319 -0.00000 0.00000 -0.00000 -0.00000 2.10319 A67 2.13501 0.00000 0.00000 0.00000 0.00000 2.13501 A68 2.04497 -0.00000 0.00000 -0.00000 -0.00000 2.04497 A69 2.08945 -0.00000 0.00000 -0.00000 -0.00000 2.08945 A70 2.09013 -0.00000 0.00000 -0.00000 -0.00000 2.09013 A71 2.10361 0.00000 0.00000 0.00000 0.00000 2.10361 A72 2.06888 -0.00000 0.00000 -0.00000 -0.00000 2.06888 A73 2.07449 0.00000 0.00000 0.00000 0.00000 2.07449 A74 2.13982 0.00000 0.00000 0.00000 0.00000 2.13982 A75 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 A76 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A77 2.12099 0.00000 0.00000 0.00000 0.00000 2.12099 A78 2.07770 0.00000 0.00000 -0.00000 -0.00000 2.07770 A79 2.12204 0.00000 0.00000 0.00000 0.00000 2.12204 A80 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A81 2.07417 0.00000 0.00000 -0.00000 -0.00000 2.07417 A82 2.05734 -0.00000 0.00000 0.00000 0.00000 2.05734 A83 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A84 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D2 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13328 D3 0.00539 0.00000 0.00000 0.00000 0.00000 0.00539 D4 -3.11981 0.00000 0.00000 -0.00000 -0.00000 -3.11981 D5 1.23305 0.00000 0.00000 0.00001 0.00001 1.23306 D6 -0.86260 -0.00000 0.00000 0.00001 0.00001 -0.86259 D7 -2.94506 0.00000 0.00000 0.00001 0.00001 -2.94505 D8 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D9 3.07635 -0.00000 0.00000 -0.00000 -0.00000 3.07635 D10 -0.00823 -0.00000 0.00000 -0.00000 -0.00000 -0.00823 D11 -3.13780 0.00000 0.00000 0.00000 0.00000 -3.13780 D12 -3.07232 -0.00000 0.00000 0.00000 0.00000 -3.07232 D13 0.08129 0.00000 0.00000 0.00001 0.00001 0.08130 D14 -1.35646 -0.00000 0.00000 -0.00002 -0.00002 -1.35648 D15 2.78834 -0.00000 0.00000 -0.00002 -0.00002 2.78832 D16 0.74082 -0.00000 0.00000 -0.00002 -0.00002 0.74079 D17 1.69925 -0.00000 0.00000 -0.00003 -0.00003 1.69923 D18 -0.43913 -0.00000 0.00000 -0.00003 -0.00003 -0.43915 D19 -2.48666 -0.00000 0.00000 -0.00003 -0.00003 -2.48668 D20 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D21 3.13065 -0.00000 0.00000 -0.00000 -0.00000 3.13065 D22 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D23 -3.13520 -0.00000 0.00000 -0.00000 -0.00000 -3.13520 D24 0.00600 0.00000 0.00000 0.00000 0.00000 0.00601 D25 3.13490 -0.00000 0.00000 -0.00000 -0.00000 3.13490 D26 -0.00604 0.00000 0.00000 0.00000 0.00000 -0.00604 D27 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D28 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D29 -3.13912 -0.00000 0.00000 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D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12212 0.00000 0.00000 0.00000 0.00000 3.12212 D122 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D123 -0.01631 0.00000 0.00000 -0.00000 -0.00000 -0.01631 D124 -3.13658 -0.00000 0.00000 0.00000 0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.524910D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901840 8.101480 6.704209 2 9 0 -1.704628 11.027366 3.033238 3 9 0 2.317916 9.179426 -0.077772 4 8 0 1.178725 8.316915 4.486453 5 7 0 1.080401 11.284863 4.982748 6 7 0 2.362984 11.070287 5.339884 7 7 0 2.165394 13.019798 4.214693 8 7 0 -0.479054 7.325834 6.511565 9 7 0 3.573592 4.012761 12.031488 10 6 0 2.969509 12.137805 4.858370 11 6 0 0.983846 12.443666 4.310741 12 6 0 0.046622 10.313058 5.239229 13 6 0 0.063796 9.133628 4.237090 14 6 0 -1.256567 8.316979 4.394173 15 6 0 -1.258391 7.086947 3.485876 16 6 0 -1.425893 7.893488 5.822673 17 6 0 -2.170083 7.374661 8.070933 18 6 0 -0.876432 7.028216 7.795203 19 6 0 2.818879 4.523981 11.315284 20 6 0 0.069650 6.386336 8.713031 21 6 0 -0.206008 6.278549 10.080083 22 6 0 0.689025 5.667105 10.935954 23 6 0 1.889062 5.153212 10.434083 24 6 0 2.177877 5.258810 9.070996 25 6 0 1.273046 5.869974 8.223223 26 6 0 0.190193 9.631059 2.809688 27 6 0 1.219910 9.176778 1.992224 28 6 0 1.314253 9.633870 0.690919 29 6 0 0.417199 10.536723 0.151818 30 6 0 -0.612063 11.000278 0.959342 31 6 0 -0.703517 10.541398 2.257946 32 1 0 4.029059 12.287937 4.982897 33 1 0 0.047279 12.817212 3.931524 34 1 0 1.001542 7.861368 5.326696 35 1 0 -2.084783 8.971400 4.123441 36 1 0 -2.727155 7.231294 8.980377 37 1 0 -1.121362 6.686709 10.484308 38 1 0 0.469726 5.590256 11.990835 39 1 0 3.104904 4.861020 8.684491 40 1 0 1.490048 5.946661 7.168364 41 1 0 1.939318 8.473076 2.378998 42 1 0 0.526701 10.868985 -0.869550 43 1 0 -1.338845 11.711813 0.596608 44 1 0 -0.907935 10.830809 5.206117 45 1 0 0.197115 9.919360 6.241629 46 1 0 -0.406013 6.452285 3.720483 47 1 0 -2.172329 6.512839 3.626485 48 1 0 -1.194032 7.384740 2.440868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844600 0.000000 3 F 8.625722 5.410557 0.000000 4 O 4.649286 4.215698 4.782660 0.000000 5 N 5.381040 3.409293 5.619001 3.010763 0.000000 6 N 6.196254 4.676316 5.738326 3.116388 1.348558 7 N 7.487616 4.510287 5.761682 4.812949 2.185662 8 N 2.551202 5.225145 7.394472 2.798491 4.521404 9 N 9.328920 12.571110 13.225178 9.010476 10.429966 10 C 7.360148 5.139235 5.791552 4.236087 2.076466 11 C 6.299351 3.296333 5.629747 4.135085 1.343035 12 C 3.966191 2.905772 5.891893 2.415143 1.441834 13 C 3.993369 2.857066 4.868387 1.404376 2.493452 14 C 2.844227 3.065796 5.789563 2.437040 3.823110 15 C 3.753381 3.991354 5.465165 2.907492 5.033197 16 C 1.731700 4.204739 7.105279 2.957839 4.299815 17 C 1.712212 6.239974 9.476323 4.995082 5.949135 18 C 2.538591 6.273390 8.764434 4.102711 5.464260 19 C 8.172340 11.460734 12.317705 7.981815 9.425118 20 C 3.975781 7.546341 9.493907 4.777147 6.239566 21 C 4.689042 8.628740 10.861275 6.112374 7.259535 22 C 6.060377 9.844537 11.674410 6.989804 8.194696 23 C 6.749593 10.109046 11.264698 6.774061 8.244279 24 C 6.283787 9.208942 9.954436 5.600744 7.364206 25 C 4.971589 7.899442 8.997264 4.467646 6.313383 26 C 5.202650 2.364317 3.615052 2.348555 2.872234 27 C 6.351999 3.614043 2.343183 2.638606 3.661519 28 C 7.502221 4.067178 1.343407 4.019804 4.604375 29 C 7.738232 3.611850 2.346847 4.929151 4.933299 30 C 6.830050 2.344242 3.602206 4.779945 4.374153 31 C 5.527664 1.356269 4.054578 3.668433 3.340606 32 H 8.278086 6.185902 6.180714 4.913235 3.114602 33 H 6.214758 2.660760 5.870583 4.673414 2.126149 34 H 4.146274 4.754666 5.716502 0.972072 3.441632 35 H 2.843362 2.357978 6.089107 3.348225 4.013590 36 H 2.443088 7.129109 10.549788 6.052257 6.849083 37 H 4.411444 8.642914 11.384191 6.627385 7.500529 38 H 6.754415 10.701801 12.725928 8.015803 9.050677 39 H 7.106551 9.648424 9.800267 5.768612 7.685523 40 H 4.913997 7.288263 7.977632 3.592724 5.782830 41 H 6.502487 4.497862 2.584180 2.245942 3.927263 42 H 8.762180 4.498407 2.586498 5.968666 5.893126 43 H 7.265001 2.557231 4.498852 5.744074 5.027252 44 H 3.697184 2.322662 6.407235 3.345404 2.051715 45 H 3.622456 3.890768 6.706723 2.571387 2.056593 46 H 4.225118 4.805213 5.411453 2.564166 5.211194 47 H 3.539541 4.577297 6.402695 3.901769 5.932277 48 H 4.648269 3.725633 4.679554 3.268539 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844682 6.685055 0.000000 9 N 9.800602 12.008831 7.607229 0.000000 10 C 1.318834 1.356036 6.146601 10.855177 0.000000 11 C 2.201665 1.318032 5.759853 11.721642 2.082380 12 C 2.439070 3.586825 3.289176 9.913023 3.466702 13 C 3.202041 4.418092 2.955680 9.964667 4.225428 14 C 4.645021 5.818809 2.463787 10.009261 5.716110 15 C 5.693742 6.888555 3.133565 10.287185 6.728302 16 C 4.967970 6.462353 1.301272 8.865906 6.185764 17 C 6.454841 8.095339 2.300780 7.744557 7.708664 18 C 5.732429 7.613922 1.376304 6.844107 7.037340 19 C 8.875098 11.091634 6.465482 1.159261 9.984225 20 C 6.211030 8.284322 2.455643 5.378070 7.506463 21 C 7.213179 9.245041 3.729032 4.819456 8.466468 22 C 7.956916 10.070606 4.867341 3.501111 9.165566 23 C 7.822228 10.031967 5.070938 2.586498 9.002249 24 C 6.908597 9.155150 4.228777 3.502167 8.105151 25 C 6.045234 8.245276 2.849413 4.821269 7.313407 26 C 3.632394 4.166415 4.412011 11.316106 4.266787 27 C 4.012334 4.538955 5.170775 11.532290 4.477004 28 C 4.977551 4.960437 6.513287 12.857293 5.135875 29 C 5.566579 5.072357 7.180491 13.915870 5.588326 30 C 5.295749 4.731811 6.659310 13.745454 5.415168 31 C 4.379668 4.266377 5.336994 12.507553 4.775127 32 H 2.094258 2.144530 6.876218 10.879734 1.077355 33 H 3.224549 2.146541 6.090064 12.472476 3.140075 34 H 3.485808 5.403748 1.970502 8.147481 4.730764 35 H 5.066329 5.870422 3.315025 10.915242 6.009335 36 H 7.341701 8.952963 3.340348 7.705040 8.574192 37 H 7.604046 9.498360 4.074767 5.620174 8.837469 38 H 8.823283 10.887689 5.825360 3.481972 9.999569 39 H 7.091673 9.350263 4.862269 3.484480 8.222477 40 H 5.509709 7.694773 2.492160 5.633037 6.771642 41 H 3.961293 4.908520 4.923697 10.758058 4.542996 42 H 6.478389 5.758545 8.249019 14.924079 6.355020 43 H 6.050931 5.203946 7.413688 14.634340 6.075031 44 H 3.282401 3.901275 3.764702 10.637460 4.106548 45 H 2.613191 4.194676 2.693779 8.933699 3.810653 46 H 5.622788 7.070262 2.925502 9.532122 6.709252 47 H 6.653956 7.842343 3.442649 10.483801 7.719863 48 H 5.885568 6.796034 4.133430 11.228556 6.765428 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436316 1.547783 0.000000 14 C 4.696377 2.529180 1.560432 0.000000 15 C 5.865361 3.896806 2.549785 1.529047 0.000000 16 C 5.366275 2.891890 2.504235 1.499542 2.477738 17 C 7.055574 4.643975 4.773105 3.903977 4.683664 18 C 6.702926 4.263240 4.239924 3.656831 4.326620 19 C 10.730908 8.838397 8.884828 8.882447 9.191983 20 C 7.543683 5.242801 5.251827 4.913121 5.438538 21 C 8.527000 6.306738 6.508828 6.130941 6.726409 22 C 9.481675 7.379040 7.568519 7.321343 7.830201 23 C 9.563758 7.550173 7.588020 7.508990 7.869141 24 C 8.701028 6.691046 6.546007 6.559000 6.807613 25 C 7.655363 5.490840 5.291784 5.200807 5.507418 26 C 3.285393 2.527529 1.516868 2.516051 3.004684 27 C 4.012954 3.634663 2.525448 3.555496 3.569365 28 C 4.594262 4.770253 3.793312 4.696532 4.573521 29 C 4.610223 5.105791 4.333937 5.072113 5.081780 30 C 3.982734 4.384469 3.832074 4.406080 4.702687 31 C 3.267994 3.082677 2.547075 3.133268 3.707954 32 H 3.122398 4.452602 5.121446 6.637240 7.566273 33 H 1.077265 2.825046 3.696273 4.708095 5.894007 34 H 4.693605 2.632547 1.919702 2.485204 3.015899 35 H 4.637693 2.754617 2.157689 1.089726 2.154199 36 H 7.921228 5.584558 5.822976 4.937064 5.689257 37 H 8.699850 6.482703 6.813204 6.306013 7.011207 38 H 10.306183 8.250337 8.534684 8.253749 8.806861 39 H 9.006947 7.137760 6.876255 7.026585 7.142737 40 H 7.115710 4.987029 4.558873 4.567103 4.734436 41 H 4.517758 3.892139 2.721473 3.781399 3.656757 42 H 5.433600 6.152781 5.413272 6.115518 6.038220 43 H 4.441315 5.042813 4.676275 5.094425 5.453781 44 H 2.642317 1.086435 2.182589 2.664608 4.135039 45 H 3.274049 1.087406 2.157156 2.844979 4.211322 46 H 6.178734 4.173372 2.770777 2.157402 1.088295 47 H 6.753100 4.686828 3.498804 2.163998 1.088418 48 H 5.816555 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598631 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218810 0.000000 21 C 4.713989 3.015913 2.496426 3.708662 1.398727 22 C 5.964504 4.393016 3.763987 2.446815 2.417087 23 C 6.305803 5.195765 4.257616 1.427237 2.791573 24 C 5.520896 4.937783 3.753298 2.446975 2.417453 25 C 4.140232 3.760639 2.478907 3.709736 1.398107 26 C 3.835227 6.192166 5.724320 10.263400 6.737374 27 C 4.829021 7.189602 6.533417 10.541569 7.367422 28 C 6.072251 8.468130 7.877778 11.884948 8.743557 29 C 6.522443 8.910950 8.509079 12.905196 9.520549 30 C 5.828074 8.133095 7.910509 12.686974 9.048363 31 C 4.498947 6.780107 6.559997 11.430308 7.715597 32 H 7.054992 8.491502 7.722537 10.091713 8.026189 33 H 5.476289 7.188377 7.020950 11.444622 8.013705 34 H 2.477795 4.222194 3.211613 7.092535 3.809384 35 H 2.117408 4.259054 4.326420 9.774868 5.691087 36 H 3.478919 1.076091 2.207046 6.598472 2.933861 37 H 4.824925 2.719830 2.721747 4.570932 2.155494 38 H 6.851604 5.051567 4.634997 2.666802 3.396735 39 H 6.157433 5.875400 4.619373 2.667673 3.397083 40 H 3.755494 4.031175 2.676362 4.581131 2.144025 41 H 4.849687 7.105759 6.273065 9.809494 6.926046 42 H 7.579713 9.970716 9.581139 13.927790 10.589093 43 H 6.472939 8.681438 8.600562 13.558820 9.809224 44 H 3.045698 4.663169 4.600443 9.538718 5.745211 45 H 2.629418 3.927527 3.453231 7.856573 4.313505 46 H 2.745255 4.784259 4.142021 8.473446 5.015590 47 H 2.699370 4.527236 4.395813 9.380050 5.560164 48 H 3.427709 5.714054 5.375582 10.150993 6.475626 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782291 2.404398 1.382375 0.000000 26 C 8.015917 9.055272 9.003814 7.891224 6.680171 27 C 8.708986 9.622367 9.375598 8.147220 7.054298 28 C 10.085920 11.003949 10.739458 9.492770 8.420464 29 C 10.820853 11.835736 11.699297 10.512282 9.362617 30 C 10.278497 11.387201 11.411158 10.322167 9.090523 31 C 8.922175 10.050160 10.129325 9.089874 7.830295 32 H 8.945940 9.509476 9.230348 8.339547 7.699712 33 H 8.979034 10.029851 10.218236 9.385258 8.257439 34 H 5.153463 6.031272 5.848693 4.709231 3.525512 35 H 6.801678 8.063666 8.378199 7.512116 6.140201 36 H 2.910886 4.235712 5.266987 5.287555 4.292794 37 H 1.080678 2.126282 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150517 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136880 1.079676 41 H 8.290059 9.091656 8.712544 7.427735 6.432342 42 H 11.895521 12.901776 12.739632 11.533208 10.403156 43 H 10.988174 12.147132 12.256042 11.217122 9.955617 44 H 6.706066 7.876875 8.209137 7.450281 6.202378 45 H 5.305821 6.352979 6.569287 5.800815 4.634853 46 H 6.365116 7.340207 7.213002 6.060434 4.840764 47 H 6.750573 7.894996 8.042816 7.080931 5.780475 48 H 7.781867 8.869198 8.853061 7.736145 6.466577 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385749 1.380328 32 H 5.149634 5.149248 5.730211 6.281052 6.275913 33 H 3.380905 4.288206 4.715975 4.429859 3.545398 34 H 3.182046 3.591196 4.972925 5.854770 5.615181 35 H 2.708618 3.937672 4.875912 4.948124 4.036925 36 H 7.235135 8.258239 9.529977 9.937618 9.111303 37 H 8.324011 9.154097 10.513251 11.133289 10.468583 38 H 10.034923 10.648857 12.031299 12.830924 12.334198 39 H 8.109384 8.183239 9.480702 10.594520 10.544394 40 H 5.853414 6.107295 7.455448 8.452904 8.277068 41 H 2.141461 1.078118 2.141906 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896231 4.194359 5.172794 5.233393 4.260440 45 H 3.444036 4.433394 5.669205 6.124979 5.452128 46 H 3.360001 3.612944 4.718056 5.485952 5.324527 47 H 3.996494 4.612447 5.524006 5.913595 5.448411 48 H 2.664218 3.039704 3.796367 4.215543 3.950407 31 32 33 34 35 31 C 0.000000 32 H 5.733501 0.000000 33 H 2.922993 4.152119 0.000000 34 H 4.416674 5.373878 5.236174 0.000000 35 H 2.802295 7.008363 4.401454 3.493622 0.000000 36 H 7.761634 9.337875 8.024393 5.258285 5.199080 37 H 9.094298 9.389681 9.049186 5.699782 6.827051 38 H 10.982688 10.326615 10.833276 7.060562 8.936081 39 H 9.384627 8.349548 9.759137 4.970010 8.039356 40 H 7.073580 7.171793 7.730665 2.701200 5.585697 41 H 3.358152 5.069563 4.986148 3.153178 4.414158 42 H 3.376682 6.966425 5.203436 6.903962 5.945640 43 H 2.129215 6.955993 3.776892 6.532769 4.528227 44 H 2.969386 5.152374 2.546138 3.532452 2.452460 45 H 4.131319 4.677431 3.708987 2.391555 3.254597 46 H 4.352972 7.437633 6.384537 2.558642 3.053945 47 H 4.501066 8.581890 6.690653 3.844829 2.509811 48 H 3.199774 7.601574 5.768420 3.657284 2.478302 36 37 38 39 40 36 H 0.000000 37 H 2.266485 0.000000 38 H 4.687847 2.450182 0.000000 39 H 6.302274 4.943056 4.290438 0.000000 40 H 4.766390 4.285163 4.942096 2.466783 0.000000 41 H 8.179009 8.846181 10.141882 7.359672 5.433474 42 H 10.992790 12.211373 13.901717 11.576807 9.474458 43 H 9.606770 11.093493 13.060352 11.493220 9.188448 44 H 5.523686 6.714046 8.682957 7.990015 5.784084 45 H 4.824706 5.494428 7.202002 6.325315 4.279351 46 H 5.801813 6.805587 8.361145 6.284905 3.967188 47 H 5.430301 6.940065 8.820089 7.494072 5.126253 48 H 6.718570 8.073999 9.858506 7.989545 5.623306 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517984 0.000000 44 H 4.653853 6.242865 4.712687 0.000000 45 H 4.477379 7.181872 6.118686 1.767529 0.000000 46 H 3.373982 6.437825 6.188005 4.650860 4.329035 47 H 4.722753 6.817265 6.074881 4.768521 4.904857 48 H 3.317557 5.104875 4.705935 4.427623 4.775497 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390042 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4042919487 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3644468010 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000047 0.000001 0.000004 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3288. Iteration 1 A*A^-1 deviation from orthogonality is 3.76D-15 for 1304 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 87. Iteration 1 A^-1*A deviation from orthogonality is 3.38D-15 for 2749 2633. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000021 0.000004267 0.000001360 2 9 0.000002413 0.000003554 0.000001646 3 9 -0.000001769 -0.000001414 -0.000000798 4 8 -0.000000913 -0.000000895 -0.000000420 5 7 0.000003953 -0.000000777 0.000000240 6 7 0.000003669 -0.000002949 -0.000000416 7 7 0.000005656 -0.000002306 0.000000145 8 7 -0.000001195 0.000000799 0.000000262 9 7 -0.000003212 -0.000006309 -0.000002705 10 6 0.000004885 -0.000003794 -0.000000173 11 6 0.000004982 -0.000000389 0.000000793 12 6 0.000002386 0.000000385 0.000000568 13 6 0.000000534 0.000000564 0.000000214 14 6 -0.000000911 0.000002491 0.000000797 15 6 -0.000002958 0.000002795 0.000000412 16 6 -0.000000839 0.000002529 0.000000609 17 6 -0.000000254 0.000002896 0.000000897 18 6 -0.000000968 0.000001095 0.000000246 19 6 -0.000002883 -0.000005082 -0.000002196 20 6 -0.000001475 -0.000000426 -0.000000391 21 6 -0.000000940 -0.000000393 -0.000000422 22 6 -0.000001371 -0.000001890 -0.000000895 23 6 -0.000002445 -0.000003442 -0.000001709 24 6 -0.000002902 -0.000003597 -0.000001712 25 6 -0.000002526 -0.000002036 -0.000001065 26 6 0.000000270 0.000000937 0.000000295 27 6 -0.000000755 -0.000000340 -0.000000335 28 6 -0.000000679 -0.000000282 -0.000000064 29 6 0.000000260 0.000001281 0.000000444 30 6 0.000001364 0.000002517 0.000001007 31 6 0.000001310 0.000002237 0.000001130 32 1 0.000005178 -0.000005147 -0.000000857 33 1 0.000005400 0.000000700 0.000001244 34 1 -0.000000989 -0.000000910 -0.000000480 35 1 -0.000000013 0.000003838 0.000001277 36 1 -0.000000134 0.000003501 0.000001172 37 1 -0.000000179 0.000000843 0.000000244 38 1 -0.000000997 -0.000001844 -0.000000809 39 1 -0.000003696 -0.000004792 -0.000002270 40 1 -0.000002866 -0.000002100 -0.000001226 41 1 -0.000001597 -0.000001494 -0.000000833 42 1 0.000000264 0.000001348 0.000000491 43 1 0.000002195 0.000003635 0.000001623 44 1 0.000003097 0.000001841 0.000001169 45 1 0.000002380 0.000000023 0.000000463 46 1 -0.000003832 0.000001504 -0.000000166 47 1 -0.000003795 0.000004039 0.000000711 48 1 -0.000003122 0.000002987 0.000000482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006309 RMS 0.000002236 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 0.000000054 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= 3.73D-11 DEPred=-1.52D-11 R=-2.45D+00 Trust test=-2.45D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-5.23690569D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052724D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003169 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 -0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65389 -0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 -0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 -0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 -0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 -0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 -0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 -0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 -0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 -0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85595 0.00000 0.00000 0.00000 0.00000 1.85595 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12652 -0.00000 0.00000 0.00000 0.00000 2.12652 A5 2.23828 -0.00000 0.00000 -0.00000 -0.00000 2.23828 A6 1.78433 -0.00000 0.00000 -0.00000 -0.00000 1.78433 A7 1.78512 0.00000 0.00000 0.00000 0.00000 1.78512 A8 1.95843 0.00000 0.00000 -0.00000 -0.00000 1.95843 A9 2.01205 0.00000 0.00000 0.00000 0.00000 2.01205 A10 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A11 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A12 1.92748 -0.00000 0.00000 -0.00000 -0.00000 1.92748 A13 2.13866 -0.00000 0.00000 -0.00000 -0.00000 2.13866 A14 2.21698 0.00000 0.00000 0.00000 0.00000 2.21698 A15 1.97194 0.00000 0.00000 0.00000 0.00000 1.97194 A16 1.87898 -0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.88470 -0.00000 0.00000 0.00000 0.00000 1.88470 A18 1.93174 -0.00000 0.00000 -0.00000 -0.00000 1.93174 A19 1.89592 -0.00000 0.00000 0.00000 0.00000 1.89592 A20 1.89888 0.00000 0.00000 -0.00000 -0.00000 1.89888 A21 1.91452 -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 0.000032 0.000004 NO Predicted change in Energy=-2.154842D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901841 8.101464 6.704195 2 9 0 -1.704621 11.027364 3.033250 3 9 0 2.317924 9.179450 -0.077774 4 8 0 1.178728 8.316898 4.486445 5 7 0 1.080397 11.284854 4.982750 6 7 0 2.362991 11.070274 5.339848 7 7 0 2.165363 13.019815 4.214714 8 7 0 -0.479053 7.325821 6.511558 9 7 0 3.573587 4.012780 12.031504 10 6 0 2.969499 12.137808 4.858347 11 6 0 0.983820 12.443675 4.310777 12 6 0 0.046629 10.313039 5.239233 13 6 0 0.063802 9.133615 4.237087 14 6 0 -1.256564 8.316967 4.394165 15 6 0 -1.258388 7.086940 3.485862 16 6 0 -1.425892 7.893472 5.822663 17 6 0 -2.170084 7.374651 8.070923 18 6 0 -0.876432 7.028208 7.795196 19 6 0 2.818875 4.523994 11.315296 20 6 0 0.069649 6.386335 8.713029 21 6 0 -0.205990 6.278598 10.080088 22 6 0 0.689043 5.667159 10.935965 23 6 0 1.889059 5.153220 10.434090 24 6 0 2.177854 5.258768 9.070995 25 6 0 1.273024 5.869928 8.223218 26 6 0 0.190199 9.631057 2.809689 27 6 0 1.219916 9.176783 1.992221 28 6 0 1.314261 9.633886 0.690920 29 6 0 0.417207 10.536745 0.151827 30 6 0 -0.612056 11.000293 0.959355 31 6 0 -0.703510 10.541401 2.257955 32 1 0 4.029051 12.287942 4.982851 33 1 0 0.047241 12.817225 3.931591 34 1 0 1.001548 7.861352 5.326688 35 1 0 -2.084777 8.971391 4.123433 36 1 0 -2.727156 7.231284 8.980367 37 1 0 -1.121325 6.686798 10.484315 38 1 0 0.469760 5.590350 11.990852 39 1 0 3.104865 4.860943 8.684488 40 1 0 1.490011 5.946577 7.168352 41 1 0 1.939324 8.473078 2.378989 42 1 0 0.526710 10.869017 -0.869538 43 1 0 -1.338836 11.711832 0.596627 44 1 0 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6.239961 9.476328 4.995083 5.949128 18 C 2.538590 6.273378 8.764441 4.102712 5.464254 19 C 8.172339 11.460720 12.317722 7.981817 9.425108 20 C 3.975781 7.546328 9.493916 4.777148 6.239558 21 C 4.689041 8.628708 10.861273 6.112361 7.259494 22 C 6.060376 9.844507 11.674412 6.989793 8.194658 23 C 6.749591 10.109032 11.264713 6.774062 8.244269 24 C 6.283786 9.208945 9.954464 5.600760 7.364229 25 C 4.971587 7.899448 8.997290 4.467664 6.313411 26 C 5.202648 2.364317 3.615052 2.348556 2.872228 27 C 6.352000 3.614043 2.343183 2.638608 3.661515 28 C 7.502220 4.067178 1.343407 4.019806 4.604367 29 C 7.738230 3.611850 2.346847 4.929153 4.933285 30 C 6.830045 2.344243 3.602206 4.779946 4.374138 31 C 5.527658 1.356269 4.054578 3.668434 3.340592 32 H 8.278097 6.185871 6.180664 4.913243 3.114602 33 H 6.214726 2.660759 5.870640 4.673443 2.126148 34 H 4.146278 4.754665 5.716506 0.972072 3.441639 35 H 2.843360 2.357974 6.089106 3.348224 4.013585 36 H 2.443089 7.129095 10.549792 6.052258 6.849075 37 H 4.411442 8.642865 11.384177 6.627361 7.500461 38 H 6.754415 10.701760 12.725922 8.015786 9.050621 39 H 7.106550 9.648439 9.800307 5.768638 7.685569 40 H 4.913994 7.288287 7.977672 3.592762 5.782892 41 H 6.502490 4.497863 2.584180 2.245945 3.927265 42 H 8.762177 4.498407 2.586498 5.968667 5.893112 43 H 7.264994 2.557231 4.498852 5.744075 5.027234 44 H 3.697168 2.322664 6.407238 3.345403 2.051715 45 H 3.622464 3.890769 6.706718 2.571384 2.056594 46 H 4.225118 4.805216 5.411465 2.564165 5.211199 47 H 3.539542 4.577297 6.402703 3.901768 5.932277 48 H 4.648268 3.725636 4.679560 3.268535 5.181229 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844693 6.685057 0.000000 9 N 9.800614 12.008829 7.607229 0.000000 10 C 1.318834 1.356036 6.146612 10.855192 0.000000 11 C 2.201665 1.318032 5.759850 11.721626 2.082381 12 C 2.439070 3.586825 3.289167 9.913003 3.466703 13 C 3.202031 4.418100 2.955678 9.964662 4.225425 14 C 4.645018 5.818811 2.463787 10.009263 5.716108 15 C 5.693734 6.888563 3.133570 10.287198 6.728299 16 C 4.967979 6.462352 1.301272 8.865906 6.185770 17 C 6.454856 8.095327 2.300780 7.744555 7.708671 18 C 5.732443 7.613917 1.376303 6.844106 7.037349 19 C 8.875111 11.091632 6.465482 1.159261 9.984239 20 C 6.211043 8.284317 2.455643 5.378069 7.506474 21 C 7.213162 9.244995 3.729028 4.819456 8.466443 22 C 7.956901 10.070565 4.867338 3.501111 9.165545 23 C 7.822241 10.031964 5.070938 2.586498 9.002263 24 C 6.908642 9.155188 4.228780 3.502167 8.105202 25 C 6.045283 8.245317 2.849417 4.821269 7.313460 26 C 3.632365 4.166419 4.412011 11.316105 4.266768 27 C 4.012298 4.538968 5.170780 11.532298 4.476984 28 C 4.977507 4.960444 6.513291 12.857303 5.135843 29 C 5.566533 5.072350 7.180494 13.915875 5.588285 30 C 5.295707 4.731794 6.659309 13.745451 5.415128 31 C 4.379634 4.266365 5.336991 12.507547 4.775096 32 H 2.094259 2.144530 6.876234 10.879764 1.077355 33 H 3.224549 2.146541 6.090052 12.472448 3.140075 34 H 3.485812 5.403767 1.970505 8.147481 4.730777 35 H 5.066322 5.870414 3.315025 10.915241 6.009326 36 H 7.341718 8.952948 3.340348 7.705036 8.574200 37 H 7.604003 9.498280 4.074759 5.620175 8.837413 38 H 8.823250 10.887623 5.825356 3.481972 9.999526 39 H 7.091741 9.350333 4.862275 3.484480 8.222557 40 H 5.509791 7.694854 2.492168 5.633038 6.771732 41 H 3.961264 4.908543 4.923705 10.758073 4.542987 42 H 6.478341 5.758535 8.249022 14.924086 6.354976 43 H 6.050890 5.203920 7.413685 14.634334 6.074987 44 H 3.282403 3.901270 3.764683 10.637430 4.106548 45 H 2.613201 4.194675 2.693771 8.933673 3.810658 46 H 5.622783 7.070278 2.925509 9.532139 6.709258 47 H 6.653951 7.842347 3.442657 10.483820 7.719861 48 H 5.885550 6.796040 4.133433 11.228570 6.765418 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436329 1.547783 0.000000 14 C 4.696380 2.529180 1.560433 0.000000 15 C 5.865372 3.896806 2.549785 1.529047 0.000000 16 C 5.366270 2.891887 2.504235 1.499542 2.477739 17 C 7.055552 4.643964 4.773102 3.903976 4.683669 18 C 6.702910 4.263227 4.239920 3.656831 4.326627 19 C 10.730893 8.838378 8.884823 8.882449 9.191996 20 C 7.543667 5.242784 5.251823 4.913122 5.438547 21 C 8.526944 6.306695 6.508808 6.130936 6.726424 22 C 9.481623 7.379000 7.568501 7.321339 7.830216 23 C 9.563742 7.550153 7.588014 7.508990 7.869153 24 C 8.701051 6.691051 6.546016 6.559005 6.807619 25 C 7.655389 5.490851 5.291797 5.200814 5.507423 26 C 3.285410 2.527528 1.516868 2.516052 3.004687 27 C 4.012982 3.634662 2.525448 3.555499 3.569370 28 C 4.594286 4.770251 3.793312 4.696535 4.573528 29 C 4.610238 5.105788 4.333937 5.072115 5.081787 30 C 3.982737 4.384466 3.832074 4.406081 4.702693 31 C 3.267997 3.082674 2.547075 3.133268 3.707958 32 H 3.122399 4.452602 5.121440 6.637237 7.566268 33 H 1.077265 2.825044 3.696293 4.708099 5.894023 34 H 4.693621 2.632544 1.919702 2.485207 3.015902 35 H 4.637687 2.754618 2.157690 1.089726 2.154199 36 H 7.921202 5.584548 5.822973 4.937064 5.689262 37 H 8.699761 6.482640 6.813171 6.306003 7.011222 38 H 10.306109 8.250284 8.534659 8.253744 8.806879 39 H 9.006998 7.137782 6.876276 7.026595 7.142741 40 H 7.115775 4.987067 4.558903 4.567114 4.734433 41 H 4.517791 3.892140 2.721474 3.781402 3.656762 42 H 5.433613 6.152778 5.413272 6.115520 6.038227 43 H 4.441310 5.042810 4.676274 5.094426 5.453786 44 H 2.642310 1.086435 2.182589 2.664602 4.135034 45 H 3.274044 1.087406 2.157157 2.844985 4.211325 46 H 6.178752 4.173372 2.770778 2.157402 1.088295 47 H 6.753106 4.686828 3.498805 2.163998 1.088418 48 H 5.816568 4.236164 2.804844 2.165266 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598629 5.684847 0.000000 20 C 3.586408 2.530903 1.466113 4.218809 0.000000 21 C 4.713985 3.015915 2.496425 3.708662 1.398726 22 C 5.964502 4.393016 3.763986 2.446815 2.417086 23 C 6.305803 5.195763 4.257615 1.427237 2.791573 24 C 5.520898 4.937780 3.753298 2.446975 2.417452 25 C 4.140235 3.760635 2.478907 3.709736 1.398107 26 C 3.835226 6.192164 5.724317 10.263400 6.737371 27 C 4.829024 7.189604 6.533420 10.541577 7.367427 28 C 6.072253 8.468131 7.877781 11.884958 8.743562 29 C 6.522444 8.910948 8.509079 12.905201 9.520550 30 C 5.828072 8.133089 7.910504 12.686971 9.048358 31 C 4.498945 6.780099 6.559990 11.430302 7.715590 32 H 7.055002 8.491519 7.722555 10.091743 8.026211 33 H 5.476277 7.188338 7.020921 11.444593 8.013675 34 H 2.477799 4.222197 3.211615 7.092535 3.809385 35 H 2.117408 4.259053 4.326419 9.774867 5.691085 36 H 3.478919 1.076091 2.207045 6.598467 2.933859 37 H 4.824917 2.719834 2.721744 4.570932 2.155494 38 H 6.851600 5.051568 4.634997 2.666802 3.396735 39 H 6.157438 5.875396 4.619373 2.667673 3.397083 40 H 3.755499 4.031169 2.676362 4.581131 2.144024 41 H 4.849692 7.105764 6.273072 9.809508 6.926055 42 H 7.579714 9.970714 9.581140 13.927796 10.589095 43 H 6.472936 8.681429 8.600555 13.558814 9.809217 44 H 3.045684 4.663144 4.600417 9.538688 5.745183 45 H 2.629422 3.927523 3.453220 7.856548 4.313486 46 H 2.745256 4.784265 4.142029 8.473463 5.015602 47 H 2.699373 4.527244 4.395824 9.380069 5.560178 48 H 3.427709 5.714057 5.375587 10.151005 6.475634 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015900 9.055257 9.003813 7.891238 6.680187 27 C 8.708977 9.622362 9.375605 8.147241 7.054320 28 C 10.085911 11.003943 10.739466 9.492793 8.420486 29 C 10.820839 11.835725 11.699300 10.512301 9.362636 30 C 10.278476 11.387182 11.411154 10.322180 9.090537 31 C 8.922151 10.050139 10.129319 9.089884 7.830307 32 H 8.945927 9.509468 9.230376 8.339613 7.699777 33 H 8.978963 10.029785 10.218207 9.385268 8.257453 34 H 5.153452 6.031262 5.848693 4.709243 3.525528 35 H 6.801670 8.063659 8.378197 7.512121 6.140206 36 H 2.910890 4.235713 5.266982 5.287548 4.292786 37 H 1.080678 2.126284 3.378875 3.862813 3.393044 38 H 2.140407 1.080172 2.151511 3.398985 3.862443 39 H 3.862539 3.399314 2.150516 1.080279 2.141602 40 H 3.385980 3.861934 3.384332 2.136881 1.079676 41 H 8.290057 9.091656 8.712557 7.427761 6.432368 42 H 11.895508 12.901766 12.739636 11.533229 10.403176 43 H 10.988149 12.147109 12.256035 11.217133 9.955629 44 H 6.706011 7.876823 8.209107 7.450276 6.202376 45 H 5.305774 6.352933 6.569262 5.800816 4.634861 46 H 6.365135 7.340228 7.213017 6.060443 4.840769 47 H 6.750599 7.895022 8.042833 7.080936 5.780476 48 H 7.781878 8.869211 8.853072 7.736153 6.466583 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380329 32 H 5.149608 5.149215 5.730163 6.280995 6.275861 33 H 3.380942 4.288256 4.716029 4.429907 3.545434 34 H 3.182048 3.591200 4.972928 5.854773 5.615182 35 H 2.708616 3.937671 4.875911 4.948122 4.036923 36 H 7.235132 8.258241 9.529978 9.937616 9.111296 37 H 8.323980 9.154076 10.513230 11.133260 10.468546 38 H 10.034900 10.648843 12.031286 12.830904 12.334169 39 H 8.109410 8.183272 9.480737 10.594552 10.544420 40 H 5.853447 6.107333 7.455485 8.452938 8.277099 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896234 4.194362 5.172797 5.233396 4.260444 45 H 3.444034 4.433391 5.669201 6.124975 5.452126 46 H 3.360006 3.612953 4.718067 5.485962 5.324535 47 H 3.996496 4.612452 5.524012 5.913601 5.448415 48 H 2.664220 3.039707 3.796373 4.215551 3.950414 31 32 33 34 35 31 C 0.000000 32 H 5.733463 0.000000 33 H 2.923022 4.152120 0.000000 34 H 4.416674 5.373891 5.236189 0.000000 35 H 2.802292 7.008353 4.401448 3.493624 0.000000 36 H 7.761626 9.337894 8.024347 5.258288 5.199079 37 H 9.094258 9.389638 9.049081 5.699762 6.827036 38 H 10.982657 10.326586 10.833186 7.060547 8.936071 39 H 9.384650 8.349644 9.759176 4.970031 8.039365 40 H 7.073609 7.171893 7.730718 2.701237 5.585708 41 H 3.358152 5.069541 4.986197 3.153183 4.414158 42 H 3.376682 6.966362 5.203484 6.903965 5.945638 43 H 2.129216 6.955938 3.776915 6.532769 4.528224 44 H 2.969389 5.152375 2.546125 3.532446 2.452456 45 H 4.131317 4.677439 3.708976 2.391549 3.254606 46 H 4.352977 7.437635 6.384560 2.558645 3.053945 47 H 4.501068 8.581886 6.690661 3.844834 2.509811 48 H 3.199779 7.601558 5.768444 3.657285 2.478300 36 37 38 39 40 36 H 0.000000 37 H 2.266499 0.000000 38 H 4.687852 2.450184 0.000000 39 H 6.302264 4.943057 4.290438 0.000000 40 H 4.766379 4.285162 4.942096 2.466784 0.000000 41 H 8.179015 8.846167 10.141876 7.359709 5.433515 42 H 10.992787 12.211345 13.901697 11.576841 9.474494 43 H 9.606760 11.093451 13.060319 11.493244 9.188477 44 H 5.523661 6.713969 8.682892 7.990025 5.784109 45 H 4.824703 5.494361 7.201944 6.325331 4.279388 46 H 5.801819 6.805608 8.361169 6.284909 3.967182 47 H 5.430310 6.940098 8.820122 7.494070 5.126239 48 H 6.718575 8.074010 9.858521 7.989552 5.623307 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653856 6.242869 4.712690 0.000000 45 H 4.477376 7.181868 6.118684 1.767529 0.000000 46 H 3.373990 6.437836 6.188012 4.650856 4.329036 47 H 4.722757 6.817272 6.074885 4.768515 4.904863 48 H 3.317558 5.104884 4.705943 4.427621 4.775499 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390045 0.0703934 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4047164667 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3648713155 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000052 0.000001 -0.000007 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2545. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1304 830. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2545. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 3328 2861. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000014 0.000004380 0.000001595 2 9 0.000002381 0.000003515 0.000001619 3 9 -0.000001744 -0.000001447 -0.000000809 4 8 -0.000000584 -0.000001048 -0.000000524 5 7 0.000003396 -0.000001128 0.000000445 6 7 0.000003515 -0.000002788 -0.000000235 7 7 0.000006022 -0.000002307 0.000000387 8 7 -0.000001205 0.000001003 -0.000000090 9 7 -0.000003289 -0.000006315 -0.000002749 10 6 0.000004867 -0.000003390 -0.000000602 11 6 0.000005151 -0.000000934 0.000000539 12 6 0.000002518 0.000000552 0.000000632 13 6 -0.000000051 0.000000873 0.000000361 14 6 -0.000000696 0.000002611 0.000000632 15 6 -0.000003095 0.000002773 0.000000405 16 6 -0.000000616 0.000002319 0.000000785 17 6 -0.000000470 0.000002931 0.000000944 18 6 -0.000001048 0.000001180 0.000000233 19 6 -0.000002840 -0.000005013 -0.000002258 20 6 -0.000001476 -0.000000468 -0.000000469 21 6 -0.000000970 -0.000000413 -0.000000198 22 6 -0.000001497 -0.000001898 -0.000000898 23 6 -0.000002351 -0.000003544 -0.000001517 24 6 -0.000002922 -0.000003512 -0.000001775 25 6 -0.000002385 -0.000002053 -0.000001198 26 6 0.000000323 0.000000814 0.000000422 27 6 -0.000000758 -0.000000437 -0.000000178 28 6 -0.000000829 -0.000000059 -0.000000341 29 6 0.000000342 0.000001169 0.000000506 30 6 0.000001336 0.000002479 0.000001196 31 6 0.000001351 0.000002372 0.000000885 32 1 0.000005127 -0.000005188 -0.000000824 33 1 0.000005410 0.000000920 0.000001231 34 1 -0.000001042 -0.000000934 -0.000000507 35 1 -0.000000009 0.000003763 0.000001315 36 1 -0.000000132 0.000003467 0.000001151 37 1 -0.000000176 0.000000759 0.000000245 38 1 -0.000001027 -0.000001868 -0.000000816 39 1 -0.000003638 -0.000004786 -0.000002300 40 1 -0.000002838 -0.000002084 -0.000001213 41 1 -0.000001548 -0.000001532 -0.000000750 42 1 0.000000275 0.000001325 0.000000522 43 1 0.000002185 0.000003631 0.000001633 44 1 0.000003276 0.000001851 0.000001222 45 1 0.000002381 -0.000000036 0.000000378 46 1 -0.000003784 0.000001502 -0.000000166 47 1 -0.000003741 0.000004073 0.000000710 48 1 -0.000003078 0.000002920 0.000000425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006315 RMS 0.000002237 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 0.000000060 Search for a local minimum. Step number 135 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 DE= 2.23D-11 DEPred=-2.15D-11 R=-1.03D+00 Trust test=-1.03D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-6.16998219D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052725D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003312 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 -0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65389 R6 1.83695 0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 -0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 -0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05306 R20 2.05490 -0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 -0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 -0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 -0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 -0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 -0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 -0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 -0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85595 -0.00000 0.00000 -0.00000 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-0.01043 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D103 -0.00195 -0.00000 0.00000 0.00000 0.00000 -0.00195 D104 3.13706 -0.00000 0.00000 0.00000 0.00000 3.13706 D105 0.02911 -0.00000 0.00000 0.00000 0.00000 0.02911 D106 -3.13400 0.00000 0.00000 0.00000 0.00000 -3.13400 D107 -3.11849 -0.00000 0.00000 -0.00000 -0.00000 -3.11849 D108 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D109 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D110 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D111 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D112 -3.14010 0.00000 0.00000 -0.00000 -0.00000 -3.14010 D113 -3.13831 -0.00000 0.00000 -0.00000 -0.00000 -3.13831 D114 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00169 D115 0.00455 0.00000 0.00000 -0.00000 -0.00000 0.00455 D116 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D117 -0.00481 -0.00000 0.00000 -0.00000 -0.00000 -0.00481 D118 3.13355 0.00000 0.00000 0.00000 0.00000 3.13356 D119 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12212 0.00000 0.00000 0.00000 0.00000 3.12212 D122 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D123 -0.01631 0.00000 0.00000 -0.00000 -0.00000 -0.01631 D124 -3.13658 -0.00000 0.00000 0.00000 0.00000 -3.13658 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 0.000033 0.000004 NO Predicted change in Energy=-2.499458D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901838 8.101486 6.704211 2 9 0 -1.704631 11.027364 3.033234 3 9 0 2.317918 9.179425 -0.077770 4 8 0 1.178725 8.316920 4.486456 5 7 0 1.080398 11.284866 4.982749 6 7 0 2.362979 11.070292 5.339894 7 7 0 2.165395 13.019798 4.214691 8 7 0 -0.479054 7.325834 6.511566 9 7 0 3.573592 4.012753 12.031483 10 6 0 2.969507 12.137808 4.858377 11 6 0 0.983847 12.443666 4.310735 12 6 0 0.046619 10.313062 5.239228 13 6 0 0.063795 9.133631 4.237091 14 6 0 -1.256567 8.316980 4.394174 15 6 0 -1.258388 7.086947 3.485878 16 6 0 -1.425893 7.893490 5.822674 17 6 0 -2.170081 7.374666 8.070935 18 6 0 -0.876431 7.028218 7.795204 19 6 0 2.818879 4.523974 11.315280 20 6 0 0.069650 6.386337 8.713031 21 6 0 -0.206006 6.278550 10.080083 22 6 0 0.689027 5.667104 10.935953 23 6 0 1.889062 5.153208 10.434081 24 6 0 2.177875 5.258805 9.070993 25 6 0 1.273044 5.869971 8.223221 26 6 0 0.190193 9.631059 2.809688 27 6 0 1.219911 9.176779 1.992226 28 6 0 1.314254 9.633868 0.690920 29 6 0 0.417199 10.536719 0.151817 30 6 0 -0.612065 11.000274 0.959340 31 6 0 -0.703519 10.541396 2.257944 32 1 0 4.029057 12.287941 4.982910 33 1 0 0.047282 12.817210 3.931511 34 1 0 1.001542 7.861373 5.326698 35 1 0 -2.084783 8.971399 4.123440 36 1 0 -2.727152 7.231299 8.980379 37 1 0 -1.121358 6.686713 10.484310 38 1 0 0.469729 5.590256 11.990835 39 1 0 3.104901 4.861013 8.684486 40 1 0 1.490045 5.946657 7.168362 41 1 0 1.939319 8.473079 2.379002 42 1 0 0.526702 10.868979 -0.869552 43 1 0 -1.338847 11.711807 0.596603 44 1 0 -0.907938 10.830813 5.206113 45 1 0 0.197109 9.919365 6.241629 46 1 0 -0.406009 6.452287 3.720486 47 1 0 -2.172325 6.512837 3.626487 48 1 0 -1.194029 7.384738 2.440869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844600 0.000000 3 F 8.625722 5.410557 0.000000 4 O 4.649285 4.215698 4.782660 0.000000 5 N 5.381036 3.409296 5.619002 3.010761 0.000000 6 N 6.196247 4.676321 5.738335 3.116388 1.348558 7 N 7.487614 4.510292 5.761679 4.812945 2.185662 8 N 2.551202 5.225146 7.394470 2.798491 4.521405 9 N 9.328920 12.571114 13.225174 9.010476 10.429971 10 C 7.360143 5.139242 5.791559 4.236085 2.076466 11 C 6.299350 3.296336 5.629741 4.135080 1.343035 12 C 3.966187 2.905773 5.891893 2.415143 1.441834 13 C 3.993368 2.857066 4.868387 1.404376 2.493452 14 C 2.844227 3.065796 5.789563 2.437040 3.823111 15 C 3.753383 3.991354 5.465164 2.907492 5.033197 16 C 1.731700 4.204740 7.105279 2.957838 4.299814 17 C 1.712212 6.239975 9.476322 4.995081 5.949132 18 C 2.538591 6.273392 8.764432 4.102710 5.464260 19 C 8.172341 11.460738 12.317701 7.981815 9.425122 20 C 3.975781 7.546344 9.493904 4.777147 6.239567 21 C 4.689042 8.628742 10.861272 6.112372 7.259535 22 C 6.060377 9.844540 11.674407 6.989803 8.194697 23 C 6.749593 10.109050 11.264695 6.774060 8.244282 24 C 6.283787 9.208945 9.954433 5.600745 7.364211 25 C 4.971589 7.899445 8.997261 4.467647 6.313387 26 C 5.202649 2.364317 3.615052 2.348555 2.872235 27 C 6.351998 3.614043 2.343183 2.638606 3.661519 28 C 7.502220 4.067178 1.343407 4.019803 4.604376 29 C 7.738232 3.611850 2.346847 4.929151 4.933301 30 C 6.830050 2.344242 3.602206 4.779945 4.374157 31 C 5.527664 1.356269 4.054578 3.668433 3.340609 32 H 8.278079 6.185909 6.180724 4.913234 3.114602 33 H 6.214760 2.660761 5.870570 4.673408 2.126149 34 H 4.146273 4.754667 5.716501 0.972072 3.441631 35 H 2.843362 2.357978 6.089107 3.348225 4.013591 36 H 2.443088 7.129109 10.549786 6.052256 6.849080 37 H 4.411444 8.642916 11.384189 6.627383 7.500527 38 H 6.754416 10.701804 12.725924 8.015801 9.050678 39 H 7.106551 9.648427 9.800263 5.768614 7.685529 40 H 4.913997 7.288266 7.977630 3.592726 5.782835 41 H 6.502486 4.497862 2.584180 2.245941 3.927263 42 H 8.762180 4.498407 2.586498 5.968665 5.893129 43 H 7.265001 2.557231 4.498852 5.744074 5.027255 44 H 3.697183 2.322661 6.407234 3.345404 2.051715 45 H 3.622449 3.890768 6.706724 2.571387 2.056592 46 H 4.225120 4.805213 5.411451 2.564166 5.211193 47 H 3.539545 4.577296 6.402694 3.901769 5.932277 48 H 4.648271 3.725632 4.679553 3.268539 5.181232 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844681 6.685055 0.000000 9 N 9.800603 12.008834 7.607229 0.000000 10 C 1.318834 1.356036 6.146600 10.855178 0.000000 11 C 2.201665 1.318032 5.759855 11.721648 2.082380 12 C 2.439069 3.586825 3.289179 9.913029 3.466702 13 C 3.202044 4.418090 2.955681 9.964669 4.225428 14 C 4.645022 5.818809 2.463786 10.009260 5.716110 15 C 5.693744 6.888554 3.133563 10.287180 6.728302 16 C 4.967968 6.462352 1.301272 8.865906 6.185762 17 C 6.454834 8.095337 2.300780 7.744558 7.708659 18 C 5.732425 7.613922 1.376304 6.844107 7.037336 19 C 8.875098 11.091637 6.465482 1.159261 9.984225 20 C 6.211027 8.284323 2.455643 5.378070 7.506460 21 C 7.213174 9.245041 3.729032 4.819456 8.466463 22 C 7.956912 10.070607 4.867341 3.501111 9.165562 23 C 7.822227 10.031969 5.070938 2.586498 9.002248 24 C 6.908600 9.155153 4.228777 3.502167 8.105152 25 C 6.045236 8.245279 2.849413 4.821269 7.313408 26 C 3.632401 4.166414 4.412012 11.316106 4.266791 27 C 4.012341 4.538952 5.170775 11.532288 4.477009 28 C 4.977560 4.960436 6.513286 12.857291 5.135882 29 C 5.566588 5.072358 7.180491 13.915869 5.588334 30 C 5.295757 4.731815 6.659310 13.745455 5.415177 31 C 4.379675 4.266380 5.336995 12.507554 4.775134 32 H 2.094258 2.144530 6.876216 10.879732 1.077355 33 H 3.224549 2.146541 6.090067 12.472485 3.140075 34 H 3.485807 5.403745 1.970501 8.147481 4.730762 35 H 5.066331 5.870424 3.315025 10.915243 6.009337 36 H 7.341692 8.952962 3.340348 7.705041 8.574186 37 H 7.604038 9.498359 4.074767 5.620174 8.837462 38 H 8.823277 10.887689 5.825359 3.481972 9.999564 39 H 7.091678 9.350268 4.862269 3.484480 8.222481 40 H 5.509714 7.694776 2.492160 5.633037 6.771646 41 H 3.961299 4.908515 4.923696 10.758055 4.542998 42 H 6.478399 5.758547 8.249019 14.924077 6.355029 43 H 6.050939 5.203952 7.413689 14.634342 6.075040 44 H 3.282400 3.901276 3.764707 10.637468 4.106548 45 H 2.613189 4.194677 2.693782 8.933707 3.810652 46 H 5.622789 7.070259 2.925499 9.532115 6.709252 47 H 6.653958 7.842343 3.442646 10.483794 7.719864 48 H 5.885572 6.796033 4.133428 11.228551 6.765431 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436313 1.547783 0.000000 14 C 4.696377 2.529180 1.560432 0.000000 15 C 5.865359 3.896806 2.549785 1.529047 0.000000 16 C 5.366275 2.891890 2.504235 1.499542 2.477738 17 C 7.055574 4.643973 4.773104 3.903977 4.683665 18 C 6.702927 4.263242 4.239924 3.656831 4.326619 19 C 10.730914 8.838403 8.884829 8.882447 9.191979 20 C 7.543686 5.242805 5.251828 4.913121 5.438535 21 C 8.527003 6.306741 6.508828 6.130941 6.726407 22 C 9.481679 7.379044 7.568519 7.321342 7.830198 23 C 9.563763 7.550178 7.588021 7.508989 7.869137 24 C 8.701034 6.691053 6.546008 6.558999 6.807608 25 C 7.655367 5.490846 5.291786 5.200807 5.507414 26 C 3.285389 2.527529 1.516868 2.516051 3.004684 27 C 4.012949 3.634664 2.525448 3.555496 3.569364 28 C 4.594256 4.770253 3.793312 4.696532 4.573521 29 C 4.610220 5.105791 4.333937 5.072113 5.081779 30 C 3.982733 4.384469 3.832074 4.406080 4.702686 31 C 3.267994 3.082677 2.547075 3.133268 3.707953 32 H 3.122398 4.452602 5.121447 6.637240 7.566275 33 H 1.077265 2.825046 3.696269 4.708094 5.894003 34 H 4.693603 2.632548 1.919702 2.485204 3.015898 35 H 4.637694 2.754617 2.157689 1.089726 2.154199 36 H 7.921229 5.584557 5.822975 4.937064 5.689257 37 H 8.699852 6.482704 6.813203 6.306014 7.011206 38 H 10.306187 8.250340 8.534684 8.253749 8.806859 39 H 9.006953 7.137768 6.876258 7.026584 7.142731 40 H 7.115714 4.987035 4.558875 4.567102 4.734431 41 H 4.517751 3.892139 2.721473 3.781399 3.656757 42 H 5.433598 6.152781 5.413272 6.115518 6.038218 43 H 4.441317 5.042814 4.676275 5.094425 5.453780 44 H 2.642319 1.086435 2.182589 2.664609 4.135040 45 H 3.274050 1.087406 2.157156 2.844978 4.211321 46 H 6.178731 4.173372 2.770776 2.157402 1.088295 47 H 6.753099 4.686828 3.498804 2.163998 1.088418 48 H 5.816553 4.236165 2.804845 2.165268 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598631 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218810 0.000000 21 C 4.713989 3.015914 2.496426 3.708662 1.398727 22 C 5.964504 4.393016 3.763987 2.446815 2.417087 23 C 6.305803 5.195765 4.257615 1.427237 2.791573 24 C 5.520896 4.937783 3.753298 2.446975 2.417453 25 C 4.140232 3.760639 2.478907 3.709736 1.398107 26 C 3.835226 6.192166 5.724320 10.263401 6.737374 27 C 4.829021 7.189601 6.533416 10.541567 7.367421 28 C 6.072251 8.468129 7.877777 11.884946 8.743556 29 C 6.522443 8.910950 8.509079 12.905195 9.520548 30 C 5.828074 8.133095 7.910509 12.686975 9.048363 31 C 4.498948 6.780107 6.559997 11.430310 7.715598 32 H 7.054990 8.491494 7.722531 10.091710 8.026184 33 H 5.476291 7.188381 7.020954 11.444630 8.013711 34 H 2.477794 4.222193 3.211612 7.092535 3.809383 35 H 2.117408 4.259055 4.326421 9.774868 5.691087 36 H 3.478919 1.076091 2.207046 6.598472 2.933861 37 H 4.824925 2.719830 2.721747 4.570932 2.155494 38 H 6.851604 5.051567 4.634997 2.666802 3.396735 39 H 6.157433 5.875400 4.619373 2.667673 3.397083 40 H 3.755493 4.031175 2.676362 4.581131 2.144025 41 H 4.849686 7.105757 6.273063 9.809491 6.926043 42 H 7.579713 9.970716 9.581139 13.927788 10.589092 43 H 6.472939 8.681439 8.600563 13.558822 9.809225 44 H 3.045701 4.663171 4.600447 9.538726 5.745217 45 H 2.629416 3.927523 3.453232 7.856580 4.313509 46 H 2.745255 4.784259 4.142019 8.473440 5.015586 47 H 2.699370 4.527237 4.395812 9.380044 5.560160 48 H 3.427709 5.714054 5.375581 10.150988 6.475623 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404398 1.382375 0.000000 26 C 8.015917 9.055272 9.003814 7.891225 6.680171 27 C 8.708984 9.622366 9.375596 8.147218 7.054297 28 C 10.085918 11.003947 10.739456 9.492768 8.420463 29 C 10.820853 11.835736 11.699296 10.512281 9.362616 30 C 10.278498 11.387202 11.411159 10.322168 9.090524 31 C 8.922176 10.050162 10.129327 9.089875 7.830297 32 H 8.945932 9.509469 9.230344 8.339547 7.699711 33 H 8.979041 10.029859 10.218244 9.385265 8.257445 34 H 5.153462 6.031270 5.848693 4.709231 3.525513 35 H 6.801679 8.063667 8.378199 7.512116 6.140201 36 H 2.910886 4.235712 5.266987 5.287555 4.292793 37 H 1.080678 2.126282 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399314 2.150517 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136880 1.079676 41 H 8.290056 9.091652 8.712541 7.427733 6.432340 42 H 11.895520 12.901775 12.739631 11.533207 10.403155 43 H 10.988175 12.147134 12.256043 11.217123 9.955618 44 H 6.706071 7.876881 8.209145 7.450289 6.202385 45 H 5.305824 6.352982 6.569293 5.800824 4.634861 46 H 6.365113 7.340203 7.212996 6.060428 4.840758 47 H 6.750571 7.894992 8.042810 7.080924 5.780469 48 H 7.781865 8.869195 8.853057 7.736141 6.466573 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385749 1.380328 32 H 5.149640 5.149254 5.730221 6.281064 6.275924 33 H 3.380897 4.288196 4.715964 4.429849 3.545391 34 H 3.182046 3.591196 4.972924 5.854770 5.615180 35 H 2.708618 3.937672 4.875913 4.948124 4.036925 36 H 7.235135 8.258238 9.529976 9.937618 9.111303 37 H 8.324011 9.154095 10.513250 11.133288 10.468584 38 H 10.034923 10.648855 12.031297 12.830923 12.334199 39 H 8.109385 8.183238 9.480700 10.594519 10.544394 40 H 5.853415 6.107294 7.455446 8.452903 8.277068 41 H 2.141461 1.078118 2.141906 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896230 4.194358 5.172793 5.233391 4.260439 45 H 3.444036 4.433394 5.669206 6.124979 5.452129 46 H 3.360000 3.612943 4.718055 5.485951 5.324526 47 H 3.996493 4.612447 5.524005 5.913594 5.448410 48 H 2.664217 3.039704 3.796366 4.215542 3.950406 31 32 33 34 35 31 C 0.000000 32 H 5.733509 0.000000 33 H 2.922988 4.152119 0.000000 34 H 4.416674 5.373876 5.236171 0.000000 35 H 2.802295 7.008365 4.401455 3.493622 0.000000 36 H 7.761634 9.337866 8.024398 5.258283 5.199081 37 H 9.094298 9.389671 9.049193 5.699780 6.827052 38 H 10.982689 10.326606 10.833284 7.060560 8.936082 39 H 9.384629 8.349551 9.759144 4.970012 8.039355 40 H 7.073581 7.171796 7.730670 2.701202 5.585697 41 H 3.358152 5.069567 4.986137 3.153177 4.414158 42 H 3.376682 6.966438 5.203426 6.903962 5.945640 43 H 2.129215 6.956005 3.776887 6.532769 4.528227 44 H 2.969385 5.152374 2.546140 3.532454 2.452461 45 H 4.131319 4.677430 3.708989 2.391557 3.254596 46 H 4.352971 7.437633 6.384532 2.558640 3.053945 47 H 4.501065 8.581891 6.690651 3.844828 2.509811 48 H 3.199773 7.601578 5.768415 3.657283 2.478302 36 37 38 39 40 36 H 0.000000 37 H 2.266486 0.000000 38 H 4.687848 2.450182 0.000000 39 H 6.302273 4.943056 4.290438 0.000000 40 H 4.766389 4.285163 4.942096 2.466783 0.000000 41 H 8.179007 8.846178 10.141878 7.359670 5.433472 42 H 10.992790 12.211373 13.901716 11.576805 9.474457 43 H 9.606771 11.093494 13.060354 11.493221 9.188449 44 H 5.523688 6.714050 8.682963 7.990023 5.784092 45 H 4.824702 5.494427 7.202005 6.325325 4.279360 46 H 5.801814 6.805585 8.361141 6.284898 3.967181 47 H 5.430302 6.940065 8.820086 7.494064 5.126245 48 H 6.718571 8.073999 9.858504 7.989539 5.623301 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517984 0.000000 44 H 4.653852 6.242864 4.712686 0.000000 45 H 4.477380 7.181872 6.118686 1.767529 0.000000 46 H 3.373981 6.437823 6.188003 4.650861 4.329035 47 H 4.722752 6.817264 6.074880 4.768522 4.904856 48 H 3.317557 5.104874 4.705934 4.427623 4.775496 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390041 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4042461480 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3644010006 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000056 0.000001 0.000005 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3249. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3402 3326. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3249. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3328 2861. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000021 0.000004246 0.000001338 2 9 0.000002425 0.000003568 0.000001643 3 9 -0.000001775 -0.000001407 -0.000000796 4 8 -0.000000973 -0.000000863 -0.000000387 5 7 0.000004078 -0.000000720 0.000000214 6 7 0.000003688 -0.000002984 -0.000000445 7 7 0.000005584 -0.000002299 0.000000114 8 7 -0.000001208 0.000000791 0.000000278 9 7 -0.000003231 -0.000006289 -0.000002721 10 6 0.000004881 -0.000003876 -0.000000102 11 6 0.000004942 -0.000000311 0.000000820 12 6 0.000002375 0.000000359 0.000000559 13 6 0.000000628 0.000000510 0.000000197 14 6 -0.000000938 0.000002478 0.000000833 15 6 -0.000002934 0.000002800 0.000000416 16 6 -0.000000829 0.000002528 0.000000618 17 6 -0.000000265 0.000002905 0.000000912 18 6 -0.000000956 0.000001092 0.000000187 19 6 -0.000002848 -0.000005114 -0.000002160 20 6 -0.000001467 -0.000000429 -0.000000361 21 6 -0.000000946 -0.000000391 -0.000000430 22 6 -0.000001356 -0.000001894 -0.000000905 23 6 -0.000002462 -0.000003425 -0.000001741 24 6 -0.000002900 -0.000003605 -0.000001698 25 6 -0.000002527 -0.000002042 -0.000001063 26 6 0.000000268 0.000000959 0.000000272 27 6 -0.000000745 -0.000000330 -0.000000361 28 6 -0.000000644 -0.000000329 -0.000000023 29 6 0.000000250 0.000001306 0.000000425 30 6 0.000001360 0.000002528 0.000000982 31 6 0.000001283 0.000002220 0.000001166 32 1 0.000005188 -0.000005140 -0.000000863 33 1 0.000005390 0.000000671 0.000001243 34 1 -0.000000984 -0.000000905 -0.000000479 35 1 -0.000000016 0.000003848 0.000001269 36 1 -0.000000137 0.000003510 0.000001182 37 1 -0.000000181 0.000000852 0.000000243 38 1 -0.000000996 -0.000001843 -0.000000802 39 1 -0.000003700 -0.000004790 -0.000002266 40 1 -0.000002870 -0.000002096 -0.000001227 41 1 -0.000001609 -0.000001482 -0.000000850 42 1 0.000000264 0.000001352 0.000000482 43 1 0.000002197 0.000003636 0.000001622 44 1 0.000003066 0.000001834 0.000001161 45 1 0.000002384 0.000000035 0.000000470 46 1 -0.000003843 0.000001507 -0.000000166 47 1 -0.000003804 0.000004033 0.000000711 48 1 -0.000003129 0.000002995 0.000000485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006289 RMS 0.000002237 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 0.000000068 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= -7.28D-12 DEPred=-2.50D-11 R= 2.91D-01 Trust test= 2.91D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-8.23915689D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052724D-03 Quartic linear search produced a step of -0.39066. Iteration 1 RMS(Cart)= 0.00001381 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 -0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 0.00000 0.00000 -0.00000 0.00000 3.23561 R3 2.56298 -0.00000 0.00000 -0.00000 0.00000 2.56298 R4 2.53867 -0.00000 -0.00000 -0.00000 -0.00000 2.53867 R5 2.65389 -0.00000 -0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 0.00000 -0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 0.00000 -0.00000 0.00000 -0.00000 2.54841 R8 2.53797 -0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 -0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 -0.00000 -0.00000 0.00000 -0.00000 2.60084 R15 2.19069 0.00000 -0.00000 0.00000 -0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 -0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 0.00000 0.00000 -0.00000 0.00000 2.92489 R19 2.05306 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 -0.00000 -0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 -0.00000 -0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 0.00000 0.00000 -0.00000 0.00000 2.05928 R26 2.05658 -0.00000 -0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 -0.00000 -0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 -0.00000 -0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 -0.00000 -0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 -0.00000 -0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 -0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 -0.00000 -0.00000 0.00000 -0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 -0.00000 -0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 0.00000 0.00000 -0.00000 0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 -0.00000 -0.00000 0.00000 -0.00000 2.62655 R45 2.61249 -0.00000 -0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 -0.00000 -0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 -0.00000 -0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 -0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 -0.00000 0.00000 -0.00000 0.00000 1.56190 A2 1.85595 0.00000 0.00000 0.00000 0.00000 1.85595 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12652 -0.00000 0.00000 -0.00000 0.00000 2.12652 A5 2.23828 -0.00000 -0.00000 -0.00000 -0.00000 2.23828 A6 1.78433 -0.00000 -0.00000 -0.00000 -0.00000 1.78433 A7 1.78512 0.00000 0.00000 0.00000 0.00000 1.78512 A8 1.95843 -0.00000 -0.00000 -0.00000 -0.00000 1.95843 A9 2.01205 0.00000 0.00000 0.00000 0.00000 2.01205 A10 2.12104 0.00000 0.00000 -0.00000 0.00000 2.12104 A11 2.15007 -0.00000 -0.00000 -0.00000 -0.00000 2.15007 A12 1.92748 -0.00000 -0.00000 -0.00000 -0.00000 1.92748 A13 2.13866 -0.00000 -0.00000 -0.00000 -0.00000 2.13866 A14 2.21698 0.00000 0.00000 0.00000 0.00000 2.21698 A15 1.97194 0.00000 0.00000 0.00000 0.00000 1.97194 A16 1.87898 -0.00000 -0.00000 0.00000 -0.00000 1.87898 A17 1.88470 -0.00000 0.00000 -0.00000 0.00000 1.88470 A18 1.93174 -0.00000 -0.00000 0.00000 -0.00000 1.93174 A19 1.89592 -0.00000 0.00000 -0.00000 0.00000 1.89592 A20 1.89888 0.00000 -0.00000 -0.00000 -0.00000 1.89888 A21 1.91452 -0.00000 0.00000 -0.00000 0.00000 1.91452 A22 1.92787 0.00000 -0.00000 -0.00000 -0.00000 1.92787 A23 1.86674 0.00000 0.00000 0.00000 0.00000 1.86674 A24 1.90099 -0.00000 -0.00000 -0.00000 -0.00000 1.90099 A25 1.93940 0.00000 -0.00000 0.00000 -0.00000 1.93940 A26 1.91438 0.00000 0.00000 0.00000 0.00000 1.91438 A27 1.94144 0.00000 -0.00000 0.00000 -0.00000 1.94144 A28 1.91691 -0.00000 -0.00000 -0.00000 -0.00000 1.91691 A29 1.87947 -0.00000 -0.00000 -0.00000 -0.00000 1.87947 A30 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A31 1.91199 -0.00000 -0.00000 0.00000 -0.00000 1.91199 A32 1.89700 -0.00000 -0.00000 0.00000 -0.00000 1.89700 A33 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A34 1.92685 0.00000 0.00000 -0.00000 0.00000 1.92685 A35 1.92852 -0.00000 -0.00000 -0.00000 -0.00000 1.92851 A36 1.89886 -0.00000 -0.00000 -0.00000 -0.00000 1.89886 A37 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A38 1.89439 0.00000 -0.00000 0.00000 -0.00000 1.89439 A39 1.98566 -0.00000 0.00000 0.00000 0.00000 1.98566 A40 2.14989 -0.00000 -0.00000 0.00000 -0.00000 2.14989 A41 2.14761 0.00000 0.00000 -0.00000 0.00000 2.14761 A42 1.92937 0.00000 -0.00000 0.00000 -0.00000 1.92937 A43 2.10588 -0.00000 0.00000 -0.00000 0.00000 2.10588 A44 2.24780 -0.00000 -0.00000 0.00000 -0.00000 2.24780 A45 1.98937 -0.00000 0.00000 -0.00000 0.00000 1.98937 A46 2.08545 0.00000 0.00000 0.00000 0.00000 2.08545 A47 2.20833 -0.00000 -0.00000 -0.00000 -0.00000 2.20833 A48 2.11579 -0.00000 -0.00000 0.00000 -0.00000 2.11579 A49 2.09186 0.00000 -0.00000 0.00000 0.00000 2.09186 A50 2.07553 0.00000 0.00000 -0.00000 0.00000 2.07553 A51 2.10838 0.00000 -0.00000 0.00000 -0.00000 2.10838 A52 2.09833 -0.00000 -0.00000 0.00000 -0.00000 2.09833 A53 2.07639 0.00000 0.00000 -0.00000 0.00000 2.07639 A54 2.09019 0.00000 -0.00000 0.00000 -0.00000 2.09019 A55 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A56 2.09266 -0.00000 -0.00000 -0.00000 -0.00000 2.09266 A57 2.09374 -0.00000 -0.00000 -0.00000 -0.00000 2.09374 A58 2.09549 0.00000 -0.00000 0.00000 0.00000 2.09549 A59 2.09396 -0.00000 0.00000 -0.00000 0.00000 2.09396 A60 2.09020 -0.00000 -0.00000 -0.00000 -0.00000 2.09020 A61 2.09272 -0.00000 -0.00000 -0.00000 -0.00000 2.09272 A62 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A63 2.10810 0.00000 -0.00000 0.00000 -0.00000 2.10810 A64 2.08179 -0.00000 -0.00000 -0.00000 -0.00000 2.08179 A65 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A66 2.10319 0.00000 0.00000 0.00000 0.00000 2.10319 A67 2.13501 -0.00000 -0.00000 -0.00000 -0.00000 2.13501 A68 2.04497 -0.00000 0.00000 -0.00000 -0.00000 2.04497 A69 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A70 2.09013 0.00000 0.00000 0.00000 0.00000 2.09013 A71 2.10361 -0.00000 -0.00000 -0.00000 -0.00000 2.10361 A72 2.06888 0.00000 0.00000 0.00000 0.00000 2.06888 A73 2.07449 -0.00000 -0.00000 0.00000 -0.00000 2.07449 A74 2.13982 0.00000 -0.00000 -0.00000 -0.00000 2.13982 A75 2.06295 -0.00000 -0.00000 -0.00000 -0.00000 2.06295 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0.00000 -0.00000 3.13356 D119 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D120 -0.00300 -0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D121 3.12212 -0.00000 -0.00000 -0.00000 -0.00000 3.12212 D122 0.00185 -0.00000 -0.00000 0.00000 -0.00000 0.00185 D123 -0.01631 -0.00000 0.00000 -0.00000 -0.00000 -0.01631 D124 -3.13658 0.00000 -0.00000 0.00000 0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.820706D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901836 8.101483 6.704206 2 9 0 -1.704629 11.027362 3.033240 3 9 0 2.317920 9.179437 -0.077773 4 8 0 1.178727 8.316912 4.486451 5 7 0 1.080396 11.284861 4.982751 6 7 0 2.362982 11.070286 5.339881 7 7 0 2.165382 13.019804 4.214703 8 7 0 -0.479054 7.325826 6.511561 9 7 0 3.573589 4.012762 12.031491 10 6 0 2.969502 12.137809 4.858372 11 6 0 0.983836 12.443668 4.310751 12 6 0 0.046621 10.313052 5.239230 13 6 0 0.063797 9.133624 4.237088 14 6 0 -1.256565 8.316973 4.394169 15 6 0 -1.258386 7.086942 3.485871 16 6 0 -1.425892 7.893482 5.822668 17 6 0 -2.170079 7.374667 8.070932 18 6 0 -0.876431 7.028215 7.795201 19 6 0 2.818877 4.523981 11.315286 20 6 0 0.069650 6.386336 8.713029 21 6 0 -0.205998 6.278571 10.080085 22 6 0 0.689034 5.667128 10.935958 23 6 0 1.889061 5.153212 10.434084 24 6 0 2.177865 5.258787 9.070993 25 6 0 1.273035 5.869951 8.223219 26 6 0 0.190195 9.631058 2.809688 27 6 0 1.219913 9.176782 1.992223 28 6 0 1.314257 9.633877 0.690919 29 6 0 0.417201 10.536730 0.151820 30 6 0 -0.612063 11.000281 0.959345 31 6 0 -0.703516 10.541397 2.257948 32 1 0 4.029052 12.287943 4.982896 33 1 0 0.047266 12.817213 3.931539 34 1 0 1.001545 7.861364 5.326693 35 1 0 -2.084781 8.971393 4.123436 36 1 0 -2.727150 7.231305 8.980377 37 1 0 -1.121342 6.686751 10.484312 38 1 0 0.469743 5.590297 11.990842 39 1 0 3.104884 4.860979 8.684486 40 1 0 1.490030 5.946621 7.168357 41 1 0 1.939321 8.473080 2.378995 42 1 0 0.526704 10.868995 -0.869547 43 1 0 -1.338845 11.711817 0.596612 44 1 0 -0.907937 10.830800 5.206119 45 1 0 0.197115 9.919352 6.241629 46 1 0 -0.406008 6.452280 3.720479 47 1 0 -2.172324 6.512833 3.626478 48 1 0 -1.194025 7.384735 2.440864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844592 0.000000 3 F 8.625722 5.410557 0.000000 4 O 4.649284 4.215698 4.782661 0.000000 5 N 5.381029 3.409291 5.619001 3.010765 0.000000 6 N 6.196247 4.676312 5.738320 3.116388 1.348558 7 N 7.487603 4.510284 5.761686 4.812954 2.185662 8 N 2.551202 5.225144 7.394474 2.798492 4.521405 9 N 9.328920 12.571107 13.225184 9.010477 10.429965 10 C 7.360139 5.139231 5.791549 4.236089 2.076466 11 C 6.299337 3.296331 5.629753 4.135090 1.343035 12 C 3.966181 2.905771 5.891892 2.415143 1.441834 13 C 3.993366 2.857066 4.868387 1.404375 2.493452 14 C 2.844227 3.065795 5.789564 2.437040 3.823111 15 C 3.753386 3.991356 5.465168 2.907491 5.033197 16 C 1.731700 4.204737 7.105281 2.957839 4.299813 17 C 1.712212 6.239966 9.476324 4.995081 5.949123 18 C 2.538591 6.273385 8.764436 4.102711 5.464255 19 C 8.172340 11.460731 12.317711 7.981817 9.425116 20 C 3.975781 7.546337 9.493910 4.777147 6.239562 21 C 4.689042 8.628728 10.861273 6.112367 7.259515 22 C 6.060376 9.844526 11.674410 6.989799 8.194679 23 C 6.749592 10.109043 11.264704 6.774062 8.244277 24 C 6.283787 9.208946 9.954447 5.600752 7.364219 25 C 4.971588 7.899447 8.997274 4.467655 6.313397 26 C 5.202646 2.364317 3.615052 2.348556 2.872234 27 C 6.351998 3.614043 2.343183 2.638607 3.661519 28 C 7.502219 4.067178 1.343407 4.019805 4.604374 29 C 7.738229 3.611850 2.346847 4.929152 4.933297 30 C 6.830046 2.344242 3.602206 4.779945 4.374151 31 C 5.527658 1.356269 4.054578 3.668434 3.340604 32 H 8.278078 6.185897 6.180707 4.913237 3.114602 33 H 6.214740 2.660760 5.870593 4.673419 2.126148 34 H 4.146273 4.754666 5.716503 0.972072 3.441634 35 H 2.843361 2.357977 6.089106 3.348225 4.013590 36 H 2.443089 7.129099 10.549788 6.052255 6.849069 37 H 4.411443 8.642894 11.384184 6.627374 7.500496 38 H 6.754415 10.701785 12.725924 8.015795 9.050652 39 H 7.106551 9.648434 9.800284 5.768626 7.685548 40 H 4.913996 7.288276 7.977649 3.592743 5.782860 41 H 6.502487 4.497863 2.584180 2.245943 3.927265 42 H 8.762177 4.498407 2.586498 5.968667 5.893124 43 H 7.264995 2.557231 4.498852 5.744075 5.027249 44 H 3.697170 2.322662 6.407236 3.345404 2.051715 45 H 3.622447 3.890768 6.706722 2.571386 2.056593 46 H 4.225122 4.805215 5.411459 2.564166 5.211196 47 H 3.539550 4.577297 6.402698 3.901769 5.932278 48 H 4.648273 3.725635 4.679555 3.268537 5.181232 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844686 6.685056 0.000000 9 N 9.800605 12.008831 7.607229 0.000000 10 C 1.318834 1.356036 6.146605 10.855181 0.000000 11 C 2.201665 1.318032 5.759854 11.721639 2.082381 12 C 2.439070 3.586825 3.289176 9.913020 3.466702 13 C 3.202040 4.418093 2.955681 9.964667 4.225428 14 C 4.645021 5.818810 2.463787 10.009261 5.716110 15 C 5.693741 6.888558 3.133564 10.287186 6.728302 16 C 4.967971 6.462351 1.301272 8.865906 6.185763 17 C 6.454833 8.095326 2.300780 7.744557 7.708655 18 C 5.732427 7.613916 1.376304 6.844106 7.037337 19 C 8.875101 11.091634 6.465482 1.159261 9.984228 20 C 6.211029 8.284318 2.455643 5.378069 7.506462 21 C 7.213163 9.245018 3.729030 4.819456 8.466449 22 C 7.956902 10.070587 4.867340 3.501111 9.165549 23 C 7.822229 10.031966 5.070938 2.586498 9.002251 24 C 6.908616 9.155167 4.228778 3.502167 8.105172 25 C 6.045254 8.245294 2.849414 4.821269 7.313428 26 C 3.632390 4.166417 4.412012 11.316107 4.266785 27 C 4.012329 4.538959 5.170778 11.532294 4.477003 28 C 4.977544 4.960440 6.513289 12.857297 5.135871 29 C 5.566572 5.072357 7.180493 13.915873 5.588320 30 C 5.295742 4.731810 6.659310 13.745455 5.415162 31 C 4.379663 4.266376 5.336994 12.507552 4.775123 32 H 2.094258 2.144530 6.876223 10.879741 1.077355 33 H 3.224549 2.146541 6.090062 12.472471 3.140075 34 H 3.485809 5.403753 1.970504 8.147482 4.730768 35 H 5.066328 5.870421 3.315025 10.915242 6.009334 36 H 7.341691 8.952946 3.340348 7.705039 8.574180 37 H 7.604016 9.498322 4.074764 5.620175 8.837434 38 H 8.823259 10.887658 5.825358 3.481972 9.999542 39 H 7.091706 9.350296 4.862271 3.484480 8.222513 40 H 5.509747 7.694809 2.492163 5.633037 6.771682 41 H 3.961289 4.908525 4.923700 10.758064 4.542997 42 H 6.478382 5.758544 8.249021 14.924082 6.355014 43 H 6.050924 5.203942 7.413688 14.634340 6.075024 44 H 3.282401 3.901274 3.764700 10.637454 4.106548 45 H 2.613193 4.194676 2.693779 8.933694 3.810654 46 H 5.622788 7.070266 2.925501 9.532122 6.709255 47 H 6.653956 7.842345 3.442648 10.483803 7.719864 48 H 5.885565 6.796036 4.133428 11.228557 6.765427 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436319 1.547783 0.000000 14 C 4.696378 2.529180 1.560433 0.000000 15 C 5.865364 3.896806 2.549785 1.529047 0.000000 16 C 5.366272 2.891887 2.504235 1.499542 2.477738 17 C 7.055559 4.643964 4.773101 3.903977 4.683669 18 C 6.702918 4.263234 4.239922 3.656831 4.326622 19 C 10.730905 8.838394 8.884827 8.882447 9.191984 20 C 7.543677 5.242796 5.251826 4.913121 5.438540 21 C 8.526977 6.306721 6.508819 6.130939 6.726414 22 C 9.481654 7.379025 7.568512 7.321341 7.830205 23 C 9.563754 7.550169 7.588019 7.508989 7.869142 24 C 8.701042 6.691054 6.546013 6.559001 6.807610 25 C 7.655377 5.490849 5.291792 5.200809 5.507416 26 C 3.285397 2.527529 1.516868 2.516052 3.004686 27 C 4.012961 3.634664 2.525448 3.555497 3.569367 28 C 4.594267 4.770253 3.793312 4.696533 4.573524 29 C 4.610227 5.105791 4.333937 5.072114 5.081784 30 C 3.982735 4.384468 3.832074 4.406080 4.702690 31 C 3.267995 3.082676 2.547075 3.133268 3.707956 32 H 3.122399 4.452602 5.121445 6.637240 7.566274 33 H 1.077265 2.825045 3.696276 4.708096 5.894010 34 H 4.693609 2.632547 1.919702 2.485204 3.015898 35 H 4.637692 2.754618 2.157689 1.089726 2.154199 36 H 7.921209 5.584546 5.822972 4.937064 5.689262 37 H 8.699812 6.482676 6.813190 6.306009 7.011213 38 H 10.306153 8.250316 8.534674 8.253747 8.806867 39 H 9.006973 7.137776 6.876267 7.026588 7.142732 40 H 7.115740 4.987051 4.558888 4.567107 4.734429 41 H 4.517765 3.892140 2.721474 3.781400 3.656759 42 H 5.433604 6.152780 5.413272 6.115519 6.038223 43 H 4.441315 5.042812 4.676275 5.094426 5.453784 44 H 2.642316 1.086435 2.182589 2.664607 4.135038 45 H 3.274048 1.087406 2.157156 2.844980 4.211321 46 H 6.178739 4.173372 2.770777 2.157402 1.088295 47 H 6.753102 4.686827 3.498804 2.163998 1.088418 48 H 5.816559 4.236165 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598630 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713987 3.015914 2.496426 3.708662 1.398727 22 C 5.964503 4.393016 3.763987 2.446815 2.417087 23 C 6.305803 5.195764 4.257615 1.427237 2.791573 24 C 5.520897 4.937782 3.753298 2.446975 2.417452 25 C 4.140233 3.760638 2.478907 3.709736 1.398107 26 C 3.835226 6.192163 5.724318 10.263401 6.737373 27 C 4.829022 7.189601 6.533418 10.541572 7.367424 28 C 6.072252 8.468130 7.877779 11.884952 8.743559 29 C 6.522444 8.910948 8.509079 12.905199 9.520550 30 C 5.828073 8.133091 7.910507 12.686974 9.048361 31 C 4.498946 6.780101 6.559994 11.430308 7.715595 32 H 7.054993 8.491494 7.722536 10.091719 8.026190 33 H 5.476285 7.188359 7.020940 11.444616 8.013696 34 H 2.477796 4.222194 3.211613 7.092536 3.809384 35 H 2.117408 4.259054 4.326420 9.774868 5.691086 36 H 3.478919 1.076091 2.207046 6.598470 2.933860 37 H 4.824922 2.719831 2.721746 4.570932 2.155494 38 H 6.851603 5.051567 4.634997 2.666802 3.396735 39 H 6.157435 5.875398 4.619373 2.667673 3.397083 40 H 3.755495 4.031173 2.676362 4.581131 2.144024 41 H 4.849689 7.105760 6.273067 9.809500 6.926049 42 H 7.579713 9.970714 9.581139 13.927793 10.589094 43 H 6.472937 8.681433 8.600560 13.558820 9.809222 44 H 3.045693 4.663155 4.600434 9.538712 5.745203 45 H 2.629416 3.927516 3.453224 7.856568 4.313499 46 H 2.745255 4.784264 4.142023 8.473447 5.015591 47 H 2.699372 4.527244 4.395818 9.380053 5.560167 48 H 3.427709 5.714058 5.375584 10.150993 6.475627 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404398 1.382375 0.000000 26 C 8.015910 9.055267 9.003815 7.891231 6.680179 27 C 8.708982 9.622365 9.375601 8.147229 7.054308 28 C 10.085915 11.003946 10.739461 9.492780 8.420474 29 C 10.820847 11.835732 11.699299 10.512291 9.362625 30 C 10.278489 11.387194 11.411158 10.322175 9.090531 31 C 8.922166 10.050152 10.129324 9.089880 7.830302 32 H 8.945923 9.509461 9.230353 8.339572 7.699736 33 H 8.979009 10.029829 10.218230 9.385267 8.257449 34 H 5.153458 6.031267 5.848694 4.709238 3.525521 35 H 6.801675 8.063664 8.378199 7.512118 6.140203 36 H 2.910887 4.235712 5.266985 5.287552 4.292791 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150517 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290057 9.091655 8.712549 7.427746 6.432353 42 H 11.895515 12.901772 12.739634 11.533218 10.403165 43 H 10.988164 12.147124 12.256040 11.217128 9.955624 44 H 6.706046 7.876857 8.209131 7.450286 6.202383 45 H 5.305802 6.352961 6.569281 5.800822 4.634862 46 H 6.365121 7.340212 7.213003 6.060431 4.840760 47 H 6.750583 7.895004 8.042818 7.080927 5.780470 48 H 7.781870 8.869200 8.853061 7.736144 6.466575 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385750 1.380328 32 H 5.149631 5.149244 5.730205 6.281043 6.275905 33 H 3.380911 4.288215 4.715985 4.429868 3.545404 34 H 3.182047 3.591198 4.972926 5.854771 5.615181 35 H 2.708617 3.937671 4.875911 4.948123 4.036924 36 H 7.235132 8.258238 9.529976 9.937615 9.111297 37 H 8.323998 9.154087 10.513241 11.133276 10.468568 38 H 10.034914 10.648850 12.031293 12.830915 12.334186 39 H 8.109397 8.183254 9.480718 10.594535 10.544407 40 H 5.853430 6.107312 7.455465 8.452919 8.277083 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400768 3.862819 3.371302 2.159251 1.079847 44 H 2.896232 4.194360 5.172795 5.233393 4.260441 45 H 3.444035 4.433393 5.669205 6.124978 5.452128 46 H 3.360004 3.612949 4.718061 5.485958 5.324532 47 H 3.996495 4.612449 5.524008 5.913597 5.448413 48 H 2.664219 3.039704 3.796369 4.215547 3.950411 31 32 33 34 35 31 C 0.000000 32 H 5.733495 0.000000 33 H 2.922998 4.152120 0.000000 34 H 4.416674 5.373881 5.236176 0.000000 35 H 2.802294 7.008361 4.401452 3.493622 0.000000 36 H 7.761628 9.337865 8.024371 5.258284 5.199080 37 H 9.094281 9.389648 9.049146 5.699772 6.827046 38 H 10.982676 10.326589 10.833243 7.060555 8.936078 39 H 9.384639 8.349589 9.759159 4.970022 8.039359 40 H 7.073594 7.171836 7.730691 2.701219 5.585701 41 H 3.358152 5.069561 4.986157 3.153180 4.414157 42 H 3.376682 6.966415 5.203445 6.903963 5.945639 43 H 2.129215 6.955985 3.776896 6.532769 4.528225 44 H 2.969386 5.152374 2.546135 3.532451 2.452460 45 H 4.131318 4.677433 3.708985 2.391554 3.254599 46 H 4.352975 7.437635 6.384542 2.558640 3.053945 47 H 4.501067 8.581890 6.690654 3.844829 2.509811 48 H 3.199777 7.601572 5.768425 3.657282 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266490 0.000000 38 H 4.687849 2.450183 0.000000 39 H 6.302270 4.943056 4.290438 0.000000 40 H 4.766386 4.285162 4.942096 2.466783 0.000000 41 H 8.179010 8.846174 10.141878 7.359688 5.433492 42 H 10.992787 12.211361 13.901709 11.576822 9.474474 43 H 9.606763 11.093476 13.060339 11.493232 9.188462 44 H 5.523670 6.714016 8.682934 7.990027 5.784101 45 H 4.824693 5.494397 7.201979 6.325330 4.279374 46 H 5.801819 6.805594 8.361151 6.284899 3.967179 47 H 5.430311 6.940080 8.820101 7.494063 5.126240 48 H 6.718576 8.074003 9.858510 7.989542 5.623301 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653854 6.242865 4.712687 0.000000 45 H 4.477379 7.181871 6.118685 1.767529 0.000000 46 H 3.373986 6.437831 6.188009 4.650860 4.329034 47 H 4.722754 6.817268 6.074883 4.768520 4.904858 48 H 3.317556 5.104879 4.705940 4.427623 4.775496 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390043 0.0703934 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4044775027 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3646323532 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000019 0.000001 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3429. Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 1365 9. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3429. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3160 436. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000013 0.000004315 0.000001476 2 9 0.000002396 0.000003539 0.000001636 3 9 -0.000001750 -0.000001433 -0.000000808 4 8 -0.000000794 -0.000000972 -0.000000484 5 7 0.000003682 -0.000001078 0.000000344 6 7 0.000003487 -0.000002825 -0.000000389 7 7 0.000005968 -0.000002314 0.000000252 8 7 -0.000001201 0.000000957 0.000000073 9 7 -0.000003271 -0.000006298 -0.000002748 10 6 0.000004905 -0.000003538 -0.000000391 11 6 0.000005045 -0.000000663 0.000000761 12 6 0.000002456 0.000000491 0.000000596 13 6 0.000000309 0.000000724 0.000000295 14 6 -0.000000840 0.000002537 0.000000719 15 6 -0.000003010 0.000002799 0.000000414 16 6 -0.000000684 0.000002391 0.000000709 17 6 -0.000000434 0.000002896 0.000000938 18 6 -0.000001007 0.000001172 0.000000162 19 6 -0.000002896 -0.000005028 -0.000002255 20 6 -0.000001440 -0.000000468 -0.000000412 21 6 -0.000000949 -0.000000402 -0.000000249 22 6 -0.000001370 -0.000001931 -0.000000926 23 6 -0.000002395 -0.000003495 -0.000001597 24 6 -0.000002915 -0.000003555 -0.000001667 25 6 -0.000002448 -0.000002070 -0.000001154 26 6 0.000000248 0.000000907 0.000000388 27 6 -0.000000755 -0.000000376 -0.000000256 28 6 -0.000000763 -0.000000162 -0.000000205 29 6 0.000000290 0.000001232 0.000000473 30 6 0.000001373 0.000002479 0.000001095 31 6 0.000001369 0.000002272 0.000001020 32 1 0.000005137 -0.000005158 -0.000000843 33 1 0.000005366 0.000000796 0.000001212 34 1 -0.000000993 -0.000000927 -0.000000480 35 1 -0.000000016 0.000003810 0.000001295 36 1 -0.000000136 0.000003478 0.000001157 37 1 -0.000000187 0.000000806 0.000000240 38 1 -0.000001021 -0.000001860 -0.000000827 39 1 -0.000003668 -0.000004778 -0.000002290 40 1 -0.000002852 -0.000002076 -0.000001221 41 1 -0.000001557 -0.000001522 -0.000000791 42 1 0.000000266 0.000001333 0.000000516 43 1 0.000002189 0.000003632 0.000001627 44 1 0.000003173 0.000001835 0.000001180 45 1 0.000002381 0.000000021 0.000000416 46 1 -0.000003817 0.000001504 -0.000000166 47 1 -0.000003774 0.000004047 0.000000708 48 1 -0.000003108 0.000002955 0.000000457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006298 RMS 0.000002235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000022 Search for a local minimum. Step number 137 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 DE= -1.41D-11 DEPred=-1.82D-11 R= 7.74D-01 Trust test= 7.74D-01 RLast= 4.33D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-5.81555852D-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= 2.11052725D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000569 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 -0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65388 R6 1.83695 0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 -0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 -0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 -0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 0.00000 0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 -0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 -0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 -0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 -0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 -0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 -0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 -0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 -0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 -0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 -0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85595 0.00000 0.00000 -0.00000 -0.00000 1.85595 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12652 0.00000 0.00000 0.00000 0.00000 2.12652 A5 2.23828 0.00000 0.00000 0.00000 0.00000 2.23828 A6 1.78433 0.00000 0.00000 0.00000 0.00000 1.78433 A7 1.78512 -0.00000 0.00000 -0.00000 -0.00000 1.78512 A8 1.95843 0.00000 0.00000 0.00000 0.00000 1.95843 A9 2.01205 -0.00000 0.00000 -0.00000 -0.00000 2.01205 A10 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A11 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A12 1.92748 0.00000 0.00000 0.00000 0.00000 1.92748 A13 2.13866 -0.00000 0.00000 -0.00000 -0.00000 2.13866 A14 2.21698 -0.00000 0.00000 -0.00000 -0.00000 2.21698 A15 1.97194 -0.00000 0.00000 -0.00000 -0.00000 1.97194 A16 1.87898 0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.88470 0.00000 0.00000 -0.00000 -0.00000 1.88470 A18 1.93174 0.00000 0.00000 -0.00000 -0.00000 1.93174 A19 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A20 1.89888 -0.00000 0.00000 0.00000 0.00000 1.89888 A21 1.91452 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=-1.126578D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901840 8.101475 6.704205 2 9 0 -1.704628 11.027365 3.033239 3 9 0 2.317919 9.179432 -0.077772 4 8 0 1.178726 8.316912 4.486452 5 7 0 1.080399 11.284861 4.982750 6 7 0 2.362984 11.070285 5.339881 7 7 0 2.165388 13.019801 4.214699 8 7 0 -0.479053 7.325831 6.511563 9 7 0 3.573591 4.012764 12.031491 10 6 0 2.969506 12.137806 4.858370 11 6 0 0.983841 12.443668 4.310748 12 6 0 0.046622 10.313054 5.239230 13 6 0 0.063797 9.133626 4.237089 14 6 0 -1.256566 8.316976 4.394171 15 6 0 -1.258390 7.086946 3.485872 16 6 0 -1.425893 7.893484 5.822670 17 6 0 -2.170082 7.374658 8.070930 18 6 0 -0.876432 7.028214 7.795201 19 6 0 2.818878 4.523983 11.315286 20 6 0 0.069650 6.386336 8.713030 21 6 0 -0.206001 6.278564 10.080084 22 6 0 0.689032 5.667121 10.935957 23 6 0 1.889062 5.153213 10.434085 24 6 0 2.177870 5.258796 9.070995 25 6 0 1.273039 5.869960 8.223221 26 6 0 0.190194 9.631058 2.809688 27 6 0 1.219912 9.176780 1.992224 28 6 0 1.314255 9.633874 0.690919 29 6 0 0.417200 10.536727 0.151820 30 6 0 -0.612063 11.000280 0.959344 31 6 0 -0.703516 10.541398 2.257947 32 1 0 4.029057 12.287939 4.982894 33 1 0 0.047272 12.817214 3.931535 34 1 0 1.001544 7.861366 5.326695 35 1 0 -2.084782 8.971397 4.123439 36 1 0 -2.727155 7.231290 8.980374 37 1 0 -1.121349 6.686738 10.484311 38 1 0 0.469738 5.590284 11.990840 39 1 0 3.104891 4.860995 8.684488 40 1 0 1.490036 5.946635 7.168359 41 1 0 1.939320 8.473078 2.378997 42 1 0 0.526703 10.868991 -0.869548 43 1 0 -1.338844 11.711815 0.596611 44 1 0 -0.907936 10.830804 5.206118 45 1 0 0.197115 9.919355 6.241629 46 1 0 -0.406011 6.452284 3.720478 47 1 0 -2.172328 6.512837 3.626480 48 1 0 -1.194031 7.384740 2.440864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844599 0.000000 3 F 8.625722 5.410557 0.000000 4 O 4.649286 4.215698 4.782661 0.000000 5 N 5.381039 3.409292 5.619000 3.010764 0.000000 6 N 6.196256 4.676313 5.738320 3.116387 1.348558 7 N 7.487615 4.510285 5.761684 4.812953 2.185662 8 N 2.551202 5.225143 7.394473 2.798490 4.521403 9 N 9.328920 12.571108 13.225182 9.010476 10.429965 10 C 7.360148 5.139232 5.791549 4.236089 2.076466 11 C 6.299348 3.296332 5.629752 4.135089 1.343035 12 C 3.966190 2.905772 5.891892 2.415143 1.441834 13 C 3.993369 2.857066 4.868387 1.404375 2.493452 14 C 2.844226 3.065795 5.789564 2.437040 3.823110 15 C 3.753381 3.991354 5.465166 2.907492 5.033197 16 C 1.731700 4.204739 7.105280 2.957839 4.299815 17 C 1.712212 6.239972 9.476324 4.995082 5.949133 18 C 2.538591 6.273388 8.764435 4.102711 5.464258 19 C 8.172340 11.460732 12.317709 7.981816 9.425116 20 C 3.975781 7.546339 9.493908 4.777147 6.239563 21 C 4.689042 8.628732 10.861273 6.112369 7.259522 22 C 6.060377 9.844529 11.674409 6.989800 8.194684 23 C 6.749592 10.109044 11.264701 6.774061 8.244277 24 C 6.283787 9.208945 9.954443 5.600750 7.364214 25 C 4.971588 7.899445 8.997270 4.467652 6.313392 26 C 5.202650 2.364317 3.615052 2.348555 2.872233 27 C 6.351999 3.614043 2.343183 2.638607 3.661518 28 C 7.502221 4.067178 1.343407 4.019804 4.604374 29 C 7.738232 3.611850 2.346847 4.929152 4.933297 30 C 6.830049 2.344242 3.602206 4.779945 4.374152 31 C 5.527663 1.356269 4.054578 3.668433 3.340604 32 H 8.278087 6.185898 6.180708 4.913236 3.114602 33 H 6.214753 2.660761 5.870590 4.673418 2.126148 34 H 4.146275 4.754666 5.716503 0.972072 3.441633 35 H 2.843361 2.357977 6.089107 3.348225 4.013589 36 H 2.443089 7.129106 10.549788 6.052257 6.849081 37 H 4.411443 8.642900 11.384186 6.627377 7.500507 38 H 6.754415 10.701790 12.725924 8.015797 9.050660 39 H 7.106551 9.648430 9.800277 5.768621 7.685538 40 H 4.913996 7.288272 7.977643 3.592737 5.782850 41 H 6.502488 4.497863 2.584180 2.245943 3.927263 42 H 8.762179 4.498407 2.586498 5.968666 5.893124 43 H 7.264999 2.557231 4.498852 5.744074 5.027250 44 H 3.697182 2.322661 6.407235 3.345404 2.051715 45 H 3.622456 3.890768 6.706722 2.571387 2.056593 46 H 4.225118 4.805212 5.411454 2.564166 5.211195 47 H 3.539541 4.577296 6.402697 3.901769 5.932277 48 H 4.648268 3.725631 4.679556 3.268540 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844683 6.685054 0.000000 9 N 9.800603 12.008830 7.607229 0.000000 10 C 1.318834 1.356036 6.146602 10.855178 0.000000 11 C 2.201665 1.318032 5.759852 11.721639 2.082380 12 C 2.439070 3.586825 3.289175 9.913021 3.466703 13 C 3.202040 4.418093 2.955679 9.964667 4.225428 14 C 4.645021 5.818810 2.463787 10.009262 5.716110 15 C 5.693741 6.888557 3.133567 10.287188 6.728302 16 C 4.967971 6.462353 1.301272 8.865906 6.185765 17 C 6.454842 8.095336 2.300780 7.744557 7.708664 18 C 5.732429 7.613920 1.376304 6.844106 7.037340 19 C 8.875099 11.091633 6.465482 1.159261 9.984226 20 C 6.211030 8.284320 2.455643 5.378069 7.506462 21 C 7.213169 9.245026 3.729030 4.819456 8.466455 22 C 7.956907 10.070593 4.867340 3.501111 9.165555 23 C 7.822228 10.031965 5.070938 2.586498 9.002250 24 C 6.908609 9.155161 4.228778 3.502167 8.105164 25 C 6.045247 8.245288 2.849414 4.821269 7.313421 26 C 3.632391 4.166416 4.412011 11.316106 4.266785 27 C 4.012329 4.538957 5.170776 11.532292 4.477002 28 C 4.977545 4.960439 6.513288 12.857295 5.135872 29 C 5.566573 5.072357 7.180492 13.915872 5.588321 30 C 5.295744 4.731811 6.659309 13.745454 5.415164 31 C 4.379664 4.266377 5.336994 12.507552 4.775124 32 H 2.094259 2.144530 6.876220 10.879737 1.077355 33 H 3.224549 2.146541 6.090061 12.472472 3.140075 34 H 3.485807 5.403750 1.970502 8.147482 4.730766 35 H 5.066328 5.870421 3.315025 10.915242 6.009334 36 H 7.341702 8.952960 3.340348 7.705039 8.574192 37 H 7.604027 9.498335 4.074765 5.620174 8.837446 38 H 8.823267 10.887668 5.825358 3.481972 9.999551 39 H 7.091693 9.350284 4.862271 3.484480 8.222500 40 H 5.509733 7.694796 2.492163 5.633037 6.771668 41 H 3.961289 4.908523 4.923699 10.758062 4.542995 42 H 6.478383 5.758545 8.249020 14.924081 6.355016 43 H 6.050926 5.203944 7.413687 14.634340 6.075026 44 H 3.282401 3.901274 3.764700 10.637456 4.106548 45 H 2.613192 4.194676 2.693778 8.933695 3.810654 46 H 5.622787 7.070264 2.925505 9.532127 6.709253 47 H 6.653956 7.842344 3.442650 10.483804 7.719863 48 H 5.885567 6.796036 4.133431 11.228560 6.765428 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436318 1.547783 0.000000 14 C 4.696378 2.529180 1.560433 0.000000 15 C 5.865363 3.896806 2.549785 1.529047 0.000000 16 C 5.366274 2.891889 2.504235 1.499542 2.477738 17 C 7.055570 4.643972 4.773104 3.903977 4.683665 18 C 6.702922 4.263237 4.239923 3.656831 4.326622 19 C 10.730905 8.838394 8.884827 8.882448 9.191987 20 C 7.543679 5.242798 5.251826 4.913122 5.438541 21 C 8.526985 6.306727 6.508822 6.130940 6.726414 22 C 9.481661 7.379030 7.568514 7.321342 7.830206 23 C 9.563755 7.550170 7.588019 7.508990 7.869144 24 C 8.701036 6.691051 6.546011 6.559001 6.807614 25 C 7.655372 5.490846 5.291789 5.200809 5.507419 26 C 3.285396 2.527529 1.516868 2.516051 3.004685 27 C 4.012959 3.634663 2.525448 3.555497 3.569366 28 C 4.594266 4.770253 3.793312 4.696533 4.573522 29 C 4.610226 5.105791 4.333937 5.072113 5.081781 30 C 3.982735 4.384468 3.832074 4.406080 4.702687 31 C 3.267995 3.082676 2.547075 3.133268 3.707954 32 H 3.122398 4.452602 5.121445 6.637240 7.566274 33 H 1.077265 2.825045 3.696276 4.708096 5.894009 34 H 4.693607 2.632546 1.919702 2.485205 3.015901 35 H 4.637692 2.754617 2.157689 1.089726 2.154199 36 H 7.921223 5.584556 5.822975 4.937064 5.689258 37 H 8.699825 6.482685 6.813194 6.306010 7.011212 38 H 10.306162 8.250323 8.534677 8.253748 8.806867 39 H 9.006964 7.137771 6.876263 7.026588 7.142737 40 H 7.115730 4.987044 4.558883 4.567107 4.734434 41 H 4.517763 3.892139 2.721474 3.781400 3.656759 42 H 5.433603 6.152780 5.413272 6.115518 6.038220 43 H 4.441316 5.042813 4.676275 5.094425 5.453780 44 H 2.642316 1.086435 2.182589 2.664607 4.135038 45 H 3.274048 1.087406 2.157156 2.844980 4.211322 46 H 6.178737 4.173372 2.770776 2.157402 1.088295 47 H 6.753101 4.686827 3.498804 2.163998 1.088418 48 H 5.816557 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598630 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713988 3.015914 2.496426 3.708662 1.398727 22 C 5.964503 4.393016 3.763987 2.446815 2.417087 23 C 6.305803 5.195764 4.257615 1.427237 2.791573 24 C 5.520897 4.937782 3.753298 2.446975 2.417452 25 C 4.140233 3.760638 2.478907 3.709736 1.398107 26 C 3.835227 6.192166 5.724319 10.263401 6.737373 27 C 4.829022 7.189602 6.533417 10.541571 7.367423 28 C 6.072251 8.468130 7.877779 11.884950 8.743558 29 C 6.522443 8.910950 8.509079 12.905198 9.520549 30 C 5.828073 8.133094 7.910508 12.686974 9.048362 31 C 4.498947 6.780105 6.559995 11.430307 7.715595 32 H 7.054994 8.491503 7.722538 10.091716 8.026190 33 H 5.476287 7.188370 7.020944 11.444617 8.013699 34 H 2.477796 4.222195 3.211613 7.092535 3.809384 35 H 2.117408 4.259054 4.326420 9.774868 5.691086 36 H 3.478919 1.076091 2.207046 6.598470 2.933861 37 H 4.824923 2.719831 2.721746 4.570932 2.155494 38 H 6.851603 5.051567 4.634997 2.666802 3.396735 39 H 6.157435 5.875398 4.619373 2.667673 3.397083 40 H 3.755495 4.031173 2.676362 4.581131 2.144025 41 H 4.849688 7.105760 6.273066 9.809497 6.926047 42 H 7.579713 9.970715 9.581139 13.927791 10.589093 43 H 6.472938 8.681437 8.600561 13.558820 9.809222 44 H 3.045696 4.663165 4.600439 9.538714 5.745207 45 H 2.629418 3.927525 3.453229 7.856569 4.313501 46 H 2.745256 4.784262 4.142024 8.473451 5.015594 47 H 2.699370 4.527237 4.395816 9.380054 5.560167 48 H 3.427709 5.714055 5.375584 10.150997 6.475628 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782291 2.404397 1.382375 0.000000 26 C 8.015912 9.055268 9.003814 7.891229 6.680176 27 C 8.708983 9.622365 9.375600 8.147225 7.054305 28 C 10.085916 11.003946 10.739460 9.492776 8.420470 29 C 10.820849 11.835733 11.699298 10.512288 9.362622 30 C 10.278491 11.387196 11.411158 10.322172 9.090528 31 C 8.922169 10.050155 10.129324 9.089878 7.830300 32 H 8.945929 9.509466 9.230350 8.339563 7.699727 33 H 8.979017 10.029836 10.218231 9.385263 8.257446 34 H 5.153459 6.031268 5.848693 4.709235 3.525517 35 H 6.801676 8.063664 8.378198 7.512118 6.140203 36 H 2.910887 4.235712 5.266985 5.287553 4.292791 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290057 9.091655 8.712547 7.427742 6.432349 42 H 11.895517 12.901773 12.739633 11.533214 10.403162 43 H 10.988167 12.147127 12.256041 11.217126 9.955621 44 H 6.706053 7.876863 8.209133 7.450285 6.202382 45 H 5.305808 6.352967 6.569283 5.800820 4.634860 46 H 6.365122 7.340214 7.213007 6.060436 4.840765 47 H 6.750580 7.895002 8.042819 7.080930 5.780473 48 H 7.781871 8.869202 8.853064 7.736148 6.466579 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380328 32 H 5.149631 5.149244 5.730206 6.281046 6.275907 33 H 3.380910 4.288213 4.715983 4.429866 3.545404 34 H 3.182047 3.591197 4.972926 5.854771 5.615181 35 H 2.708618 3.937672 4.875912 4.948124 4.036925 36 H 7.235135 8.258239 9.529977 9.937618 9.111302 37 H 8.324002 9.154090 10.513244 11.133280 10.468572 38 H 10.034916 10.648852 12.031294 12.830918 12.334190 39 H 8.109392 8.183249 9.480712 10.594529 10.544402 40 H 5.853425 6.107306 7.455459 8.452914 8.277078 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371301 2.159251 1.079847 44 H 2.896231 4.194359 5.172794 5.233392 4.260440 45 H 3.444035 4.433393 5.669205 6.124978 5.452128 46 H 3.360001 3.612945 4.718056 5.485952 5.324526 47 H 3.996494 4.612448 5.524007 5.913596 5.448412 48 H 2.664218 3.039705 3.796368 4.215544 3.950407 31 32 33 34 35 31 C 0.000000 32 H 5.733497 0.000000 33 H 2.922998 4.152120 0.000000 34 H 4.416674 5.373879 5.236175 0.000000 35 H 2.802295 7.008361 4.401452 3.493623 0.000000 36 H 7.761633 9.337876 8.024385 5.258285 5.199080 37 H 9.094286 9.389660 9.049159 5.699774 6.827046 38 H 10.982679 10.326598 10.833253 7.060557 8.936078 39 H 9.384635 8.349574 9.759151 4.970018 8.039359 40 H 7.073589 7.171821 7.730683 2.701212 5.585701 41 H 3.358152 5.069560 4.986154 3.153179 4.414159 42 H 3.376682 6.966418 5.203443 6.903963 5.945640 43 H 2.129215 6.955987 3.776896 6.532769 4.528226 44 H 2.969386 5.152374 2.546136 3.532451 2.452459 45 H 4.131318 4.677432 3.708985 2.391554 3.254598 46 H 4.352971 7.437633 6.384539 2.558644 3.053945 47 H 4.501066 8.581890 6.690654 3.844831 2.509811 48 H 3.199773 7.601574 5.768423 3.657286 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266490 0.000000 38 H 4.687849 2.450183 0.000000 39 H 6.302270 4.943056 4.290438 0.000000 40 H 4.766386 4.285163 4.942096 2.466783 0.000000 41 H 8.179010 8.846175 10.141879 7.359682 5.433485 42 H 10.992789 12.211365 13.901711 11.576817 9.474468 43 H 9.606768 11.093481 13.060343 11.493228 9.188457 44 H 5.523682 6.714026 8.682942 7.990023 5.784096 45 H 4.824705 5.494408 7.201986 6.325325 4.279367 46 H 5.801816 6.805594 8.361153 6.284906 3.967186 47 H 5.430302 6.940075 8.820098 7.494069 5.126246 48 H 6.718571 8.074003 9.858511 7.989547 5.623306 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653853 6.242865 4.712687 0.000000 45 H 4.477379 7.181871 6.118686 1.767529 0.000000 46 H 3.373983 6.437825 6.188004 4.650859 4.329036 47 H 4.722754 6.817266 6.074881 4.768520 4.904858 48 H 3.317559 5.104876 4.705935 4.427622 4.775497 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390042 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4043295569 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3644844106 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000000 -0.000002 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3123. Iteration 1 A*A^-1 deviation from orthogonality is 1.61D-15 for 3314 680. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3123. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3190 386. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000058 0.000004310 0.000001492 2 9 0.000002391 0.000003539 0.000001637 3 9 -0.000001736 -0.000001435 -0.000000808 4 8 -0.000000806 -0.000000939 -0.000000444 5 7 0.000003797 -0.000001020 0.000000370 6 7 0.000003392 -0.000002879 -0.000000399 7 7 0.000005988 -0.000002278 0.000000306 8 7 -0.000001260 0.000000849 0.000000083 9 7 -0.000003316 -0.000006260 -0.000002788 10 6 0.000004885 -0.000003518 -0.000000423 11 6 0.000004988 -0.000000743 0.000000774 12 6 0.000002551 0.000000543 0.000000580 13 6 0.000000307 0.000000713 0.000000272 14 6 -0.000000838 0.000002554 0.000000692 15 6 -0.000003015 0.000002789 0.000000421 16 6 -0.000000602 0.000002386 0.000000778 17 6 -0.000000398 0.000002955 0.000000966 18 6 -0.000000985 0.000001174 0.000000043 19 6 -0.000002660 -0.000005191 -0.000002034 20 6 -0.000001453 -0.000000473 -0.000000376 21 6 -0.000000976 -0.000000381 -0.000000294 22 6 -0.000001483 -0.000001857 -0.000000867 23 6 -0.000002478 -0.000003444 -0.000001650 24 6 -0.000002906 -0.000003566 -0.000001838 25 6 -0.000002471 -0.000002045 -0.000001195 26 6 0.000000205 0.000000919 0.000000382 27 6 -0.000000756 -0.000000383 -0.000000263 28 6 -0.000000762 -0.000000150 -0.000000237 29 6 0.000000269 0.000001253 0.000000496 30 6 0.000001370 0.000002479 0.000001099 31 6 0.000001391 0.000002260 0.000000979 32 1 0.000005148 -0.000005174 -0.000000844 33 1 0.000005351 0.000000814 0.000001207 34 1 -0.000001019 -0.000000929 -0.000000490 35 1 -0.000000006 0.000003793 0.000001292 36 1 -0.000000125 0.000003505 0.000001170 37 1 -0.000000168 0.000000824 0.000000239 38 1 -0.000001000 -0.000001844 -0.000000793 39 1 -0.000003648 -0.000004814 -0.000002286 40 1 -0.000002869 -0.000002102 -0.000001200 41 1 -0.000001557 -0.000001529 -0.000000795 42 1 0.000000272 0.000001334 0.000000513 43 1 0.000002196 0.000003629 0.000001629 44 1 0.000003181 0.000001821 0.000001192 45 1 0.000002361 0.000000004 0.000000416 46 1 -0.000003815 0.000001497 -0.000000166 47 1 -0.000003774 0.000004050 0.000000706 48 1 -0.000003102 0.000002957 0.000000455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006260 RMS 0.000002237 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 0.000000046 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= 5.00D-12 DEPred=-1.13D-12 R=-4.44D+00 Trust test=-4.44D+00 RLast= 2.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-3.81705472D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052724D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002653 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 -0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 -0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 -0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 -0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 -0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 -0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 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R35 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 -0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 -0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 -0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 -0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 -0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 -0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 -0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 -0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85595 -0.00000 0.00000 0.00000 0.00000 1.85596 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12652 0.00000 0.00000 0.00000 0.00000 2.12652 A5 2.23828 -0.00000 0.00000 -0.00000 -0.00000 2.23828 A6 1.78433 0.00000 0.00000 0.00000 0.00000 1.78433 A7 1.78512 -0.00000 0.00000 -0.00000 -0.00000 1.78512 A8 1.95843 -0.00000 0.00000 -0.00000 -0.00000 1.95843 A9 2.01205 -0.00000 0.00000 -0.00000 -0.00000 2.01205 A10 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A11 2.15007 0.00000 0.00000 -0.00000 -0.00000 2.15007 A12 1.92748 0.00000 0.00000 -0.00000 -0.00000 1.92748 A13 2.13866 -0.00000 0.00000 -0.00000 -0.00000 2.13866 A14 2.21698 0.00000 0.00000 0.00000 0.00000 2.21698 A15 1.97194 0.00000 0.00000 0.00000 0.00000 1.97194 A16 1.87898 -0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.88470 -0.00000 0.00000 0.00000 0.00000 1.88470 A18 1.93174 -0.00000 0.00000 -0.00000 -0.00000 1.93174 A19 1.89592 -0.00000 0.00000 0.00000 0.00000 1.89592 A20 1.89888 0.00000 0.00000 -0.00000 -0.00000 1.89888 A21 1.91452 0.00000 0.00000 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D103 -0.00195 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D104 3.13706 -0.00000 0.00000 -0.00000 -0.00000 3.13706 D105 0.02911 -0.00000 0.00000 -0.00000 -0.00000 0.02911 D106 -3.13400 -0.00000 0.00000 -0.00000 -0.00000 -3.13400 D107 -3.11849 -0.00000 0.00000 0.00000 0.00000 -3.11849 D108 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D109 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D110 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D111 0.00276 0.00000 0.00000 -0.00000 -0.00000 0.00276 D112 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D113 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13831 D114 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 D115 0.00455 -0.00000 0.00000 0.00000 0.00000 0.00455 D116 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D117 -0.00481 0.00000 0.00000 0.00000 0.00000 -0.00481 D118 3.13356 0.00000 0.00000 -0.00000 -0.00000 3.13355 D119 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D120 -0.00300 0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12212 -0.00000 0.00000 -0.00000 -0.00000 3.12212 D122 0.00185 -0.00000 0.00000 -0.00000 -0.00000 0.00185 D123 -0.01631 -0.00000 0.00000 0.00000 0.00000 -0.01631 D124 -3.13658 0.00000 0.00000 -0.00000 -0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.267410D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901833 8.101488 6.704205 2 9 0 -1.704631 11.027355 3.033237 3 9 0 2.317935 9.179450 -0.077766 4 8 0 1.178729 8.316910 4.486453 5 7 0 1.080387 11.284862 4.982752 6 7 0 2.362975 11.070290 5.339875 7 7 0 2.165362 13.019816 4.214712 8 7 0 -0.479054 7.325818 6.511557 9 7 0 3.573586 4.012755 12.031489 10 6 0 2.969489 12.137819 4.858371 11 6 0 0.983819 12.443675 4.310762 12 6 0 0.046616 10.313048 5.239230 13 6 0 0.063798 9.133621 4.237088 14 6 0 -1.256563 8.316967 4.394166 15 6 0 -1.258380 7.086936 3.485868 16 6 0 -1.425892 7.893477 5.822665 17 6 0 -2.170075 7.374674 8.070933 18 6 0 -0.876429 7.028215 7.795199 19 6 0 2.818874 4.523975 11.315284 20 6 0 0.069651 6.386335 8.713028 21 6 0 -0.205980 6.278606 10.080090 22 6 0 0.689052 5.667161 10.935962 23 6 0 1.889059 5.153207 10.434082 24 6 0 2.177847 5.258748 9.070984 25 6 0 1.273018 5.869914 8.223211 26 6 0 0.190198 9.631057 2.809689 27 6 0 1.219920 9.176786 1.992226 28 6 0 1.314267 9.633884 0.690923 29 6 0 0.417209 10.536735 0.151824 30 6 0 -0.612058 11.000281 0.959346 31 6 0 -0.703514 10.541395 2.257948 32 1 0 4.029039 12.287956 4.982891 33 1 0 0.047246 12.817218 3.931557 34 1 0 1.001546 7.861361 5.326694 35 1 0 -2.084780 8.971385 4.123430 36 1 0 -2.727144 7.231316 8.980380 37 1 0 -1.121308 6.686817 10.484321 38 1 0 0.469775 5.590358 11.990851 39 1 0 3.104851 4.860911 8.684472 40 1 0 1.489998 5.946557 7.168343 41 1 0 1.939330 8.473086 2.379000 42 1 0 0.526714 10.869003 -0.869542 43 1 0 -1.338841 11.711815 0.596612 44 1 0 -0.907944 10.830792 5.206118 45 1 0 0.197111 9.919349 6.241629 46 1 0 -0.406001 6.452275 3.720478 47 1 0 -2.172317 6.512825 3.626471 48 1 0 -1.194015 7.384730 2.440860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844584 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649281 4.215697 4.782662 0.000000 5 N 5.381017 3.409288 5.618997 3.010768 0.000000 6 N 6.196239 4.676305 5.738304 3.116387 1.348558 7 N 7.487589 4.510280 5.761689 4.812962 2.185662 8 N 2.551202 5.225143 7.394475 2.798491 4.521408 9 N 9.328919 12.571106 13.225182 9.010475 10.429970 10 C 7.360129 5.139225 5.791538 4.236093 2.076466 11 C 6.299321 3.296330 5.629761 4.135098 1.343035 12 C 3.966170 2.905771 5.891891 2.415143 1.441834 13 C 3.993361 2.857066 4.868387 1.404375 2.493453 14 C 2.844227 3.065794 5.789567 2.437040 3.823111 15 C 3.753392 3.991355 5.465173 2.907491 5.033198 16 C 1.731700 4.204734 7.105283 2.957838 4.299812 17 C 1.712212 6.239959 9.476325 4.995077 5.949112 18 C 2.538590 6.273381 8.764436 4.102708 5.464250 19 C 8.172340 11.460730 12.317709 7.981815 9.425120 20 C 3.975781 7.546334 9.493909 4.777145 6.239560 21 C 4.689042 8.628713 10.861264 6.112354 7.259489 22 C 6.060377 9.844514 11.674401 6.989788 8.194658 23 C 6.749591 10.109041 11.264702 6.774060 8.244279 24 C 6.283785 9.208955 9.954454 5.600761 7.364246 25 C 4.971587 7.899456 8.997282 4.467666 6.313425 26 C 5.202643 2.364317 3.615053 2.348555 2.872232 27 C 6.351997 3.614043 2.343183 2.638607 3.661517 28 C 7.502219 4.067178 1.343407 4.019805 4.604370 29 C 7.738228 3.611850 2.346847 4.929152 4.933292 30 C 6.830042 2.344242 3.602206 4.779945 4.374146 31 C 5.527654 1.356269 4.054578 3.668433 3.340600 32 H 8.278069 6.185890 6.180691 4.913240 3.114602 33 H 6.214721 2.660762 5.870609 4.673428 2.126148 34 H 4.146271 4.754666 5.716504 0.972072 3.441638 35 H 2.843360 2.357975 6.089108 3.348225 4.013588 36 H 2.443089 7.129092 10.549789 6.052251 6.849055 37 H 4.411443 8.642869 11.384168 6.627352 7.500449 38 H 6.754416 10.701767 12.725910 8.015779 9.050618 39 H 7.106549 9.648450 9.800297 5.768643 7.685592 40 H 4.913993 7.288296 7.977666 3.592770 5.782913 41 H 6.502488 4.497863 2.584180 2.245944 3.927264 42 H 8.762176 4.498407 2.586498 5.968667 5.893119 43 H 7.264991 2.557231 4.498852 5.744074 5.027244 44 H 3.697155 2.322662 6.407235 3.345403 2.051715 45 H 3.622436 3.890768 6.706720 2.571386 2.056593 46 H 4.225128 4.805215 5.411466 2.564167 5.211198 47 H 3.539561 4.577295 6.402704 3.901769 5.932278 48 H 4.648278 3.725635 4.679561 3.268535 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844691 6.685061 0.000000 9 N 9.800616 12.008840 7.607229 0.000000 10 C 1.318834 1.356036 6.146611 10.855193 0.000000 11 C 2.201665 1.318032 5.759856 11.721643 2.082380 12 C 2.439070 3.586825 3.289177 9.913021 3.466703 13 C 3.202037 4.418097 2.955680 9.964666 4.225427 14 C 4.645020 5.818811 2.463786 10.009260 5.716110 15 C 5.693739 6.888562 3.133562 10.287182 6.728303 16 C 4.967971 6.462350 1.301272 8.865905 6.185764 17 C 6.454827 8.095312 2.300781 7.744556 7.708646 18 C 5.732427 7.613912 1.376303 6.844106 7.037336 19 C 8.875111 11.091641 6.465482 1.159261 9.984239 20 C 6.211033 8.284317 2.455643 5.378069 7.506464 21 C 7.213141 9.244989 3.729028 4.819456 8.466423 22 C 7.956885 10.070562 4.867338 3.501111 9.165530 23 C 7.822238 10.031970 5.070937 2.586498 9.002260 24 C 6.908652 9.155201 4.228779 3.502167 8.105210 25 C 6.045291 8.245328 2.849416 4.821269 7.313467 26 C 3.632381 4.166420 4.412012 11.316105 4.266780 27 C 4.012317 4.538963 5.170778 11.532292 4.476996 28 C 4.977530 4.960442 6.513289 12.857295 5.135861 29 C 5.566557 5.072356 7.180493 13.915871 5.588308 30 C 5.295730 4.731807 6.659310 13.745453 5.415151 31 C 4.379653 4.266375 5.336994 12.507551 4.775115 32 H 2.094259 2.144530 6.876230 10.879758 1.077355 33 H 3.224549 2.146542 6.090062 12.472471 3.140075 34 H 3.485812 5.403760 1.970503 8.147480 4.730774 35 H 5.066326 5.870420 3.315025 10.915242 6.009332 36 H 7.341683 8.952928 3.340348 7.705037 8.574168 37 H 7.603972 9.498267 4.074760 5.620176 8.837385 38 H 8.823228 10.887617 5.825356 3.481972 9.999505 39 H 7.091763 9.350354 4.862273 3.484480 8.222577 40 H 5.509811 7.694871 2.492167 5.633038 6.771749 41 H 3.961279 4.908532 4.923701 10.758062 4.542992 42 H 6.478366 5.758542 8.249021 14.924080 6.355000 43 H 6.050912 5.203937 7.413688 14.634338 6.075012 44 H 3.282402 3.901272 3.764699 10.637454 4.106548 45 H 2.613196 4.194675 2.693781 8.933695 3.810656 46 H 5.622787 7.070274 2.925497 9.532118 6.709258 47 H 6.653955 7.842347 3.442647 10.483801 7.719864 48 H 5.885560 6.796040 4.133426 11.228553 6.765425 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436324 1.547783 0.000000 14 C 4.696380 2.529180 1.560433 0.000000 15 C 5.865369 3.896806 2.549785 1.529047 0.000000 16 C 5.366270 2.891885 2.504234 1.499542 2.477739 17 C 7.055543 4.643953 4.773096 3.903977 4.683674 18 C 6.702911 4.263228 4.239919 3.656831 4.326623 19 C 10.730908 8.838394 8.884826 8.882447 9.191982 20 C 7.543673 5.242793 5.251824 4.913121 5.438539 21 C 8.526947 6.306699 6.508806 6.130936 6.726418 22 C 9.481630 7.379007 7.568501 7.321338 7.830208 23 C 9.563755 7.550168 7.588017 7.508988 7.869140 24 C 8.701068 6.691071 6.546022 6.559002 6.807603 25 C 7.655404 5.490869 5.291802 5.200811 5.507407 26 C 3.285403 2.527528 1.516868 2.516052 3.004687 27 C 4.012969 3.634662 2.525448 3.555499 3.569371 28 C 4.594274 4.770251 3.793312 4.696535 4.573529 29 C 4.610232 5.105789 4.333937 5.072115 5.081787 30 C 3.982738 4.384467 3.832074 4.406081 4.702692 31 C 3.267998 3.082675 2.547075 3.133268 3.707957 32 H 3.122398 4.452602 5.121444 6.637240 7.566273 33 H 1.077265 2.825044 3.696283 4.708098 5.894016 34 H 4.693616 2.632548 1.919702 2.485205 3.015897 35 H 4.637692 2.754618 2.157690 1.089726 2.154199 36 H 7.921190 5.584534 5.822966 4.937065 5.689269 37 H 8.699758 6.482637 6.813167 6.306003 7.011222 38 H 10.306113 8.250288 8.534657 8.253743 8.806873 39 H 9.007020 7.137807 6.876284 7.026591 7.142721 40 H 7.115793 4.987090 4.558912 4.567111 4.734413 41 H 4.517775 3.892139 2.721474 3.781402 3.656763 42 H 5.433608 6.152778 5.413272 6.115520 6.038227 43 H 4.441315 5.042811 4.676274 5.094426 5.453785 44 H 2.642313 1.086435 2.182588 2.664605 4.135036 45 H 3.274046 1.087406 2.157157 2.844981 4.211322 46 H 6.178746 4.173372 2.770778 2.157402 1.088295 47 H 6.753105 4.686827 3.498805 2.163998 1.088418 48 H 5.816564 4.236164 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222943 1.367327 0.000000 19 C 7.716246 6.598630 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713985 3.015916 2.496426 3.708662 1.398727 22 C 5.964502 4.393017 3.763987 2.446815 2.417087 23 C 6.305802 5.195764 4.257615 1.427237 2.791573 24 C 5.520897 4.937780 3.753298 2.446975 2.417452 25 C 4.140234 3.760636 2.478907 3.709736 1.398107 26 C 3.835226 6.192160 5.724316 10.263400 6.737371 27 C 4.829023 7.189600 6.533416 10.541570 7.367422 28 C 6.072253 8.468129 7.877778 11.884950 8.743558 29 C 6.522444 8.910946 8.509077 12.905197 9.520548 30 C 5.828072 8.133087 7.910504 12.686973 9.048359 31 C 4.498945 6.780097 6.559991 11.430306 7.715592 32 H 7.054994 8.491487 7.722536 10.091735 8.026195 33 H 5.476280 7.188339 7.020930 11.444616 8.013689 34 H 2.477796 4.222190 3.211610 7.092534 3.809382 35 H 2.117408 4.259053 4.326419 9.774868 5.691086 36 H 3.478919 1.076091 2.207045 6.598469 2.933860 37 H 4.824918 2.719835 2.721745 4.570933 2.155494 38 H 6.851601 5.051570 4.634997 2.666802 3.396735 39 H 6.157437 5.875396 4.619373 2.667673 3.397083 40 H 3.755497 4.031168 2.676361 4.581132 2.144024 41 H 4.849690 7.105760 6.273066 9.809498 6.926048 42 H 7.579714 9.970712 9.581138 13.927791 10.589092 43 H 6.472936 8.681428 8.600557 13.558818 9.809219 44 H 3.045689 4.663141 4.600426 9.538712 5.745198 45 H 2.629415 3.927504 3.453219 7.856569 4.313495 46 H 2.745255 4.784269 4.142023 8.473443 5.015590 47 H 2.699374 4.527254 4.395821 9.380051 5.560169 48 H 3.427709 5.714062 5.375584 10.150990 6.475626 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404398 1.382375 0.000000 26 C 8.015898 9.055256 9.003813 7.891240 6.680188 27 C 8.708971 9.622355 9.375599 8.147237 7.054317 28 C 10.085905 11.003936 10.739460 9.492787 8.420482 29 C 10.820836 11.835721 11.699297 10.512299 9.362634 30 C 10.278476 11.387183 11.411156 10.322182 9.090539 31 C 8.922153 10.050141 10.129322 9.089888 7.830311 32 H 8.945899 9.509443 9.230365 8.339616 7.699779 33 H 8.978977 10.029802 10.218227 9.385289 8.257472 34 H 5.153446 6.031257 5.848692 4.709245 3.525531 35 H 6.801672 8.063661 8.378198 7.512120 6.140206 36 H 2.910891 4.235714 5.266983 5.287548 4.292786 37 H 1.080678 2.126284 3.378875 3.862813 3.393044 38 H 2.140407 1.080172 2.151511 3.398985 3.862443 39 H 3.862539 3.399314 2.150517 1.080279 2.141602 40 H 3.385980 3.861934 3.384332 2.136881 1.079676 41 H 8.290047 9.091646 8.712547 7.427753 6.432362 42 H 11.895504 12.901762 12.739632 11.533225 10.403173 43 H 10.988151 12.147113 12.256039 11.217136 9.955632 44 H 6.706023 7.876839 8.209129 7.450300 6.202399 45 H 5.305777 6.352942 6.569281 5.800842 4.634885 46 H 6.365126 7.340215 7.212999 6.060420 4.840749 47 H 6.750595 7.895014 8.042817 7.080916 5.780457 48 H 7.781873 8.869202 8.853058 7.736136 6.466568 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380329 32 H 5.149624 5.149233 5.730190 6.281027 6.275890 33 H 3.380923 4.288230 4.716000 4.429882 3.545416 34 H 3.182047 3.591198 4.972926 5.854772 5.615181 35 H 2.708617 3.937673 4.875913 4.948124 4.036924 36 H 7.235128 8.258236 9.529975 9.937613 9.111293 37 H 8.323976 9.154069 10.513223 11.133257 10.468546 38 H 10.034897 10.648835 12.031278 12.830900 12.334170 39 H 8.109413 8.183269 9.480732 10.594550 10.544423 40 H 5.853451 6.107332 7.455483 8.452937 8.277101 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158441 43 H 3.400767 3.862819 3.371301 2.159251 1.079847 44 H 2.896231 4.194359 5.172794 5.233392 4.260440 45 H 3.444035 4.433392 5.669203 6.124977 5.452126 46 H 3.360007 3.612954 4.718068 5.485963 5.324535 47 H 3.996496 4.612452 5.524012 5.913600 5.448414 48 H 2.664220 3.039708 3.796374 4.215551 3.950414 31 32 33 34 35 31 C 0.000000 32 H 5.733485 0.000000 33 H 2.923008 4.152120 0.000000 34 H 4.416674 5.373887 5.236183 0.000000 35 H 2.802294 7.008359 4.401451 3.493623 0.000000 36 H 7.761623 9.337855 8.024347 5.258280 5.199080 37 H 9.094259 9.389599 9.049091 5.699753 6.827039 38 H 10.982659 10.326553 10.833202 7.060541 8.936073 39 H 9.384655 8.349660 9.759199 4.970037 8.039364 40 H 7.073614 7.171909 7.730737 2.701246 5.585706 41 H 3.358152 5.069553 4.986171 3.153180 4.414159 42 H 3.376682 6.966396 5.203459 6.903964 5.945640 43 H 2.129215 6.955970 3.776904 6.532769 4.528225 44 H 2.969386 5.152374 2.546131 3.532451 2.452458 45 H 4.131318 4.677435 3.708981 2.391555 3.254600 46 H 4.352977 7.437637 6.384550 2.558640 3.053945 47 H 4.501067 8.581890 6.690657 3.844829 2.509810 48 H 3.199778 7.601569 5.768434 3.657280 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266500 0.000000 38 H 4.687854 2.450184 0.000000 39 H 6.302265 4.943057 4.290438 0.000000 40 H 4.766379 4.285162 4.942097 2.466784 0.000000 41 H 8.179009 8.846157 10.141864 7.359703 5.433512 42 H 10.992785 12.211342 13.901693 11.576837 9.474492 43 H 9.606758 11.093453 13.060322 11.493248 9.188480 44 H 5.523655 6.713976 8.682906 7.990053 5.784134 45 H 4.824680 5.494354 7.201949 6.325364 4.279419 46 H 5.801825 6.805603 8.361157 6.284883 3.967157 47 H 5.430323 6.940101 8.820117 7.494045 5.126214 48 H 6.718581 8.074009 9.858514 7.989531 5.623288 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653853 6.242865 4.712687 0.000000 45 H 4.477378 7.181869 6.118684 1.767529 0.000000 46 H 3.373992 6.437836 6.188011 4.650858 4.329035 47 H 4.722759 6.817271 6.074884 4.768518 4.904859 48 H 3.317559 5.104884 4.705942 4.427622 4.775497 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390044 0.0703933 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4047242307 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3648790799 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000023 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2540. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1366 31. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2540. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1365 9. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000072 0.000004387 0.000001456 2 9 0.000002402 0.000003553 0.000001608 3 9 -0.000001790 -0.000001422 -0.000000801 4 8 -0.000000649 -0.000001022 -0.000000463 5 7 0.000003706 -0.000000712 0.000000239 6 7 0.000003965 -0.000002967 -0.000000185 7 7 0.000005491 -0.000002375 0.000000260 8 7 -0.000001176 0.000000973 0.000000161 9 7 -0.000003170 -0.000006383 -0.000002634 10 6 0.000004819 -0.000003765 -0.000000302 11 6 0.000004998 -0.000000505 0.000000403 12 6 0.000002295 0.000000357 0.000000648 13 6 0.000000137 0.000000664 0.000000303 14 6 -0.000000736 0.000002571 0.000000758 15 6 -0.000003054 0.000002799 0.000000402 16 6 -0.000000883 0.000002444 0.000000568 17 6 -0.000000270 0.000002826 0.000000850 18 6 -0.000000978 0.000001061 0.000000552 19 6 -0.000003081 -0.000004874 -0.000002474 20 6 -0.000001543 -0.000000399 -0.000000489 21 6 -0.000000928 -0.000000415 -0.000000391 22 6 -0.000001433 -0.000001906 -0.000000955 23 6 -0.000002285 -0.000003556 -0.000001601 24 6 -0.000002932 -0.000003531 -0.000001660 25 6 -0.000002455 -0.000002053 -0.000001014 26 6 0.000000502 0.000000790 0.000000288 27 6 -0.000000723 -0.000000419 -0.000000255 28 6 -0.000000733 -0.000000238 -0.000000097 29 6 0.000000393 0.000001191 0.000000403 30 6 0.000001279 0.000002563 0.000001109 31 6 0.000001165 0.000002395 0.000001056 32 1 0.000005183 -0.000005166 -0.000000833 33 1 0.000005534 0.000000810 0.000001304 34 1 -0.000001036 -0.000000896 -0.000000527 35 1 -0.000000018 0.000003805 0.000001297 36 1 -0.000000146 0.000003462 0.000001166 37 1 -0.000000178 0.000000764 0.000000259 38 1 -0.000001032 -0.000001868 -0.000000810 39 1 -0.000003688 -0.000004762 -0.000002283 40 1 -0.000002817 -0.000002089 -0.000001253 41 1 -0.000001634 -0.000001456 -0.000000809 42 1 0.000000268 0.000001346 0.000000477 43 1 0.000002174 0.000003645 0.000001626 44 1 0.000003179 0.000001875 0.000001201 45 1 0.000002425 -0.000000033 0.000000452 46 1 -0.000003782 0.000001511 -0.000000161 47 1 -0.000003747 0.000004078 0.000000721 48 1 -0.000003089 0.000002940 0.000000431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006383 RMS 0.000002236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000065 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= -2.73D-12 DEPred=-1.27D-11 R= 2.15D-01 Trust test= 2.15D-01 RLast= 7.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-5.44735461D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052729D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002597 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 -0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65389 R6 1.83695 -0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 -0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 -0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 -0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 -0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 -0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 -0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 -0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 -0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 -0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 -0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85596 -0.00000 0.00000 -0.00000 -0.00000 1.85595 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12652 -0.00000 0.00000 -0.00000 -0.00000 2.12652 A5 2.23828 -0.00000 0.00000 -0.00000 -0.00000 2.23828 A6 1.78433 -0.00000 0.00000 -0.00000 -0.00000 1.78433 A7 1.78512 0.00000 0.00000 0.00000 0.00000 1.78512 A8 1.95843 0.00000 0.00000 0.00000 0.00000 1.95843 A9 2.01205 0.00000 0.00000 0.00000 0.00000 2.01205 A10 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A11 2.15007 -0.00000 0.00000 0.00000 0.00000 2.15007 A12 1.92748 -0.00000 0.00000 -0.00000 -0.00000 1.92748 A13 2.13866 0.00000 0.00000 0.00000 0.00000 2.13866 A14 2.21698 -0.00000 0.00000 -0.00000 -0.00000 2.21698 A15 1.97194 -0.00000 0.00000 -0.00000 -0.00000 1.97194 A16 1.87898 0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.88470 0.00000 0.00000 -0.00000 -0.00000 1.88470 A18 1.93174 0.00000 0.00000 0.00000 0.00000 1.93174 A19 1.89592 0.00000 0.00000 -0.00000 -0.00000 1.89592 A20 1.89888 -0.00000 0.00000 0.00000 0.00000 1.89888 A21 1.91452 -0.00000 0.00000 -0.00000 -0.00000 1.91452 A22 1.92787 -0.00000 0.00000 0.00000 0.00000 1.92787 A23 1.86674 0.00000 0.00000 -0.00000 -0.00000 1.86674 A24 1.90099 0.00000 0.00000 0.00000 0.00000 1.90099 A25 1.93940 -0.00000 0.00000 0.00000 0.00000 1.93940 A26 1.91438 -0.00000 0.00000 -0.00000 -0.00000 1.91438 A27 1.94144 -0.00000 0.00000 -0.00000 -0.00000 1.94144 A28 1.91691 0.00000 0.00000 0.00000 0.00000 1.91691 A29 1.87947 0.00000 0.00000 0.00000 0.00000 1.87947 A30 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A31 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A32 1.89700 -0.00000 0.00000 -0.00000 -0.00000 1.89700 A33 1.91786 -0.00000 0.00000 -0.00000 -0.00000 1.91786 A34 1.92685 -0.00000 0.00000 -0.00000 -0.00000 1.92685 A35 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A36 1.89886 0.00000 0.00000 0.00000 0.00000 1.89886 A37 1.89673 -0.00000 0.00000 -0.00000 -0.00000 1.89673 A38 1.89439 0.00000 0.00000 0.00000 0.00000 1.89439 A39 1.98566 -0.00000 0.00000 -0.00000 -0.00000 1.98566 A40 2.14989 0.00000 0.00000 -0.00000 -0.00000 2.14989 A41 2.14761 0.00000 0.00000 0.00000 0.00000 2.14761 A42 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A43 2.10589 -0.00000 0.00000 -0.00000 -0.00000 2.10588 A44 2.24779 -0.00000 0.00000 0.00000 0.00000 2.24780 A45 1.98937 -0.00000 0.00000 -0.00000 -0.00000 1.98937 A46 2.08545 -0.00000 0.00000 -0.00000 -0.00000 2.08545 A47 2.20833 0.00000 0.00000 0.00000 0.00000 2.20833 A48 2.11579 0.00000 0.00000 0.00000 0.00000 2.11579 A49 2.09186 -0.00000 0.00000 0.00000 0.00000 2.09186 A50 2.07553 -0.00000 0.00000 -0.00000 -0.00000 2.07553 A51 2.10838 -0.00000 0.00000 0.00000 0.00000 2.10838 A52 2.09833 0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07639 -0.00000 0.00000 -0.00000 -0.00000 2.07639 A54 2.09019 -0.00000 0.00000 0.00000 0.00000 2.09019 A55 2.10031 -0.00000 0.00000 -0.00000 -0.00000 2.10031 A56 2.09266 0.00000 0.00000 0.00000 0.00000 2.09266 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09549 -0.00000 0.00000 0.00000 0.00000 2.09549 A59 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09396 A60 2.09020 -0.00000 0.00000 0.00000 0.00000 2.09020 A61 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A62 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A63 2.10810 0.00000 0.00000 0.00000 0.00000 2.10810 A64 2.08179 0.00000 0.00000 0.00000 0.00000 2.08179 A65 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A66 2.10319 -0.00000 0.00000 -0.00000 -0.00000 2.10319 A67 2.13501 0.00000 0.00000 0.00000 0.00000 2.13501 A68 2.04497 0.00000 0.00000 0.00000 0.00000 2.04497 A69 2.08945 0.00000 0.00000 -0.00000 -0.00000 2.08945 A70 2.09013 -0.00000 0.00000 -0.00000 -0.00000 2.09013 A71 2.10361 0.00000 0.00000 0.00000 0.00000 2.10361 A72 2.06888 -0.00000 0.00000 -0.00000 -0.00000 2.06888 A73 2.07449 -0.00000 0.00000 -0.00000 -0.00000 2.07449 A74 2.13982 0.00000 0.00000 0.00000 0.00000 2.13982 A75 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 A76 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A77 2.12099 -0.00000 0.00000 -0.00000 -0.00000 2.12099 A78 2.07770 -0.00000 0.00000 -0.00000 -0.00000 2.07770 A79 2.12204 0.00000 0.00000 0.00000 0.00000 2.12204 A80 2.08344 0.00000 0.00000 -0.00000 -0.00000 2.08344 A81 2.07417 0.00000 0.00000 0.00000 0.00000 2.07417 A82 2.05734 -0.00000 0.00000 0.00000 0.00000 2.05734 A83 2.15148 -0.00000 0.00000 -0.00000 -0.00000 2.15148 A84 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D2 3.13329 -0.00000 0.00000 -0.00001 -0.00001 3.13328 D3 0.00539 0.00000 0.00000 0.00000 0.00000 0.00539 D4 -3.11981 0.00000 0.00000 -0.00000 -0.00000 -3.11981 D5 1.23306 0.00000 0.00000 0.00000 0.00000 1.23306 D6 -0.86259 -0.00000 0.00000 0.00000 0.00000 -0.86259 D7 -2.94505 0.00000 0.00000 0.00000 0.00000 -2.94505 D8 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D9 3.07635 -0.00000 0.00000 -0.00000 -0.00000 3.07635 D10 -0.00823 -0.00000 0.00000 -0.00000 -0.00000 -0.00823 D11 -3.13780 0.00000 0.00000 0.00000 0.00000 -3.13780 D12 -3.07232 0.00000 0.00000 0.00000 0.00000 -3.07232 D13 0.08129 0.00000 0.00000 0.00000 0.00000 0.08130 D14 -1.35647 -0.00000 0.00000 -0.00001 -0.00001 -1.35648 D15 2.78833 0.00000 0.00000 -0.00001 -0.00001 2.78832 D16 0.74080 -0.00000 0.00000 -0.00001 -0.00001 0.74079 D17 1.69924 -0.00000 0.00000 -0.00001 -0.00001 1.69923 D18 -0.43914 -0.00000 0.00000 -0.00001 -0.00001 -0.43915 D19 -2.48667 -0.00000 0.00000 -0.00001 -0.00001 -2.48668 D20 -0.00274 0.00000 0.00000 -0.00000 -0.00000 -0.00274 D21 3.13065 -0.00000 0.00000 -0.00000 -0.00000 3.13065 D22 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D23 -3.13520 -0.00000 0.00000 -0.00000 -0.00000 -3.13520 D24 0.00600 0.00000 0.00000 0.00000 0.00000 0.00601 D25 3.13490 -0.00000 0.00000 -0.00000 -0.00000 3.13490 D26 -0.00604 0.00000 0.00000 0.00000 0.00000 -0.00604 D27 -3.13898 0.00000 0.00000 0.00001 0.00001 -3.13897 D28 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D29 -3.13912 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D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12212 0.00000 0.00000 0.00000 0.00000 3.12212 D122 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D123 -0.01631 -0.00000 0.00000 -0.00000 -0.00000 -0.01631 D124 -3.13658 0.00000 0.00000 0.00000 0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.362101D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901837 8.101483 6.704208 2 9 0 -1.704627 11.027364 3.033239 3 9 0 2.317919 9.179431 -0.077772 4 8 0 1.178728 8.316913 4.486453 5 7 0 1.080398 11.284864 4.982748 6 7 0 2.362983 11.070290 5.339878 7 7 0 2.165382 13.019805 4.214695 8 7 0 -0.479053 7.325831 6.511564 9 7 0 3.573587 4.012756 12.031489 10 6 0 2.969503 12.137812 4.858365 11 6 0 0.983836 12.443669 4.310745 12 6 0 0.046623 10.313055 5.239230 13 6 0 0.063798 9.133626 4.237090 14 6 0 -1.256565 8.316976 4.394172 15 6 0 -1.258387 7.086945 3.485875 16 6 0 -1.425892 7.893486 5.822671 17 6 0 -2.170081 7.374664 8.070933 18 6 0 -0.876431 7.028216 7.795203 19 6 0 2.818876 4.523976 11.315284 20 6 0 0.069650 6.386336 8.713031 21 6 0 -0.206002 6.278562 10.080085 22 6 0 0.689030 5.667118 10.935957 23 6 0 1.889060 5.153209 10.434084 24 6 0 2.177868 5.258793 9.070994 25 6 0 1.273038 5.869959 8.223221 26 6 0 0.190195 9.631058 2.809688 27 6 0 1.219913 9.176780 1.992224 28 6 0 1.314256 9.633873 0.690919 29 6 0 0.417201 10.536726 0.151820 30 6 0 -0.612062 11.000279 0.959344 31 6 0 -0.703516 10.541397 2.257947 32 1 0 4.029053 12.287947 4.982888 33 1 0 0.047266 12.817214 3.931534 34 1 0 1.001545 7.861366 5.326695 35 1 0 -2.084780 8.971397 4.123439 36 1 0 -2.727153 7.231298 8.980377 37 1 0 -1.121349 6.686736 10.484312 38 1 0 0.469736 5.590280 11.990840 39 1 0 3.104889 4.860991 8.684487 40 1 0 1.490036 5.946635 7.168360 41 1 0 1.939321 8.473078 2.378997 42 1 0 0.526704 10.868990 -0.869548 43 1 0 -1.338844 11.711814 0.596610 44 1 0 -0.907936 10.830803 5.206120 45 1 0 0.197119 9.919356 6.241629 46 1 0 -0.406008 6.452284 3.720482 47 1 0 -2.172324 6.512835 3.626483 48 1 0 -1.194027 7.384737 2.440867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844596 0.000000 3 F 8.625722 5.410557 0.000000 4 O 4.649286 4.215698 4.782661 0.000000 5 N 5.381035 3.409289 5.619000 3.010765 0.000000 6 N 6.196253 4.676311 5.738319 3.116389 1.348558 7 N 7.487608 4.510280 5.761685 4.812954 2.185662 8 N 2.551202 5.225144 7.394474 2.798492 4.521405 9 N 9.328920 12.571110 13.225182 9.010477 10.429972 10 C 7.360144 5.139229 5.791548 4.236091 2.076466 11 C 6.299341 3.296328 5.629752 4.135090 1.343035 12 C 3.966186 2.905772 5.891893 2.415143 1.441834 13 C 3.993367 2.857066 4.868387 1.404376 2.493452 14 C 2.844227 3.065796 5.789564 2.437040 3.823110 15 C 3.753383 3.991355 5.465166 2.907491 5.033196 16 C 1.731700 4.204738 7.105280 2.957839 4.299814 17 C 1.712212 6.239970 9.476324 4.995082 5.949131 18 C 2.538591 6.273388 8.764436 4.102712 5.464259 19 C 8.172340 11.460734 12.317709 7.981817 9.425122 20 C 3.975781 7.546340 9.493909 4.777148 6.239567 21 C 4.689042 8.628733 10.861274 6.112370 7.259527 22 C 6.060377 9.844531 11.674410 6.989801 8.194690 23 C 6.749592 10.109045 11.264702 6.774062 8.244283 24 C 6.283786 9.208945 9.954443 5.600750 7.364220 25 C 4.971588 7.899446 8.997270 4.467652 6.313397 26 C 5.202648 2.364317 3.615052 2.348555 2.872232 27 C 6.351998 3.614043 2.343183 2.638607 3.661518 28 C 7.502220 4.067178 1.343407 4.019804 4.604373 29 C 7.738231 3.611850 2.346847 4.929152 4.933296 30 C 6.830048 2.344242 3.602206 4.779945 4.374150 31 C 5.527661 1.356269 4.054578 3.668434 3.340603 32 H 8.278083 6.185895 6.180706 4.913239 3.114602 33 H 6.214744 2.660756 5.870593 4.673419 2.126149 34 H 4.146274 4.754666 5.716503 0.972072 3.441635 35 H 2.843361 2.357977 6.089106 3.348225 4.013589 36 H 2.443089 7.129104 10.549788 6.052257 6.849078 37 H 4.411444 8.642902 11.384187 6.627378 7.500512 38 H 6.754415 10.701793 12.725926 8.015798 9.050666 39 H 7.106550 9.648431 9.800277 5.768621 7.685544 40 H 4.913996 7.288272 7.977643 3.592737 5.782853 41 H 6.502487 4.497863 2.584180 2.245943 3.927264 42 H 8.762178 4.498407 2.586498 5.968666 5.893123 43 H 7.264998 2.557231 4.498852 5.744075 5.027247 44 H 3.697174 2.322663 6.407237 3.345404 2.051715 45 H 3.622454 3.890769 6.706721 2.571385 2.056593 46 H 4.225120 4.805214 5.411455 2.564165 5.211194 47 H 3.539545 4.577298 6.402697 3.901768 5.932277 48 H 4.648270 3.725634 4.679555 3.268538 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844687 6.685057 0.000000 9 N 9.800613 12.008841 7.607229 0.000000 10 C 1.318834 1.356036 6.146606 10.855191 0.000000 11 C 2.201666 1.318032 5.759854 11.721647 2.082381 12 C 2.439070 3.586824 3.289176 9.913024 3.466702 13 C 3.202040 4.418093 2.955680 9.964668 4.225428 14 C 4.645021 5.818808 2.463787 10.009261 5.716110 15 C 5.693741 6.888556 3.133565 10.287183 6.728302 16 C 4.967972 6.462351 1.301272 8.865905 6.185765 17 C 6.454842 8.095334 2.300780 7.744557 7.708663 18 C 5.732433 7.613922 1.376304 6.844106 7.037343 19 C 8.875109 11.091643 6.465481 1.159261 9.984237 20 C 6.211036 8.284325 2.455642 5.378069 7.506469 21 C 7.213176 9.245032 3.729030 4.819456 8.466463 22 C 7.956915 10.070601 4.867340 3.501111 9.165564 23 C 7.822237 10.031974 5.070937 2.586498 9.002260 24 C 6.908618 9.155168 4.228777 3.502167 8.105173 25 C 6.045254 8.245294 2.849413 4.821269 7.313429 26 C 3.632389 4.166414 4.412012 11.316107 4.266784 27 C 4.012328 4.538957 5.170777 11.532293 4.477002 28 C 4.977543 4.960438 6.513288 12.857296 5.135870 29 C 5.566570 5.072354 7.180493 13.915873 5.588318 30 C 5.295741 4.731806 6.659310 13.745456 5.415160 31 C 4.379662 4.266373 5.336994 12.507554 4.775121 32 H 2.094258 2.144530 6.876225 10.879753 1.077355 33 H 3.224550 2.146541 6.090062 12.472478 3.140075 34 H 3.485811 5.403754 1.970503 8.147483 4.730770 35 H 5.066328 5.870419 3.315025 10.915242 6.009333 36 H 7.341701 8.952957 3.340348 7.705039 8.574191 37 H 7.604034 9.498340 4.074765 5.620174 8.837453 38 H 8.823276 10.887676 5.825358 3.481972 9.999561 39 H 7.091702 9.350293 4.862270 3.484481 8.222510 40 H 5.509740 7.694801 2.492162 5.633037 6.771675 41 H 3.961289 4.908525 4.923700 10.758062 4.542996 42 H 6.478380 5.758541 8.249021 14.924082 6.355011 43 H 6.050922 5.203938 7.413688 14.634341 6.075021 44 H 3.282401 3.901273 3.764699 10.637457 4.106548 45 H 2.613192 4.194676 2.693779 8.933698 3.810653 46 H 5.622787 7.070264 2.925502 9.532120 6.709254 47 H 6.653956 7.842343 3.442648 10.483798 7.719863 48 H 5.885566 6.796035 4.133430 11.228555 6.765427 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436318 1.547783 0.000000 14 C 4.696376 2.529180 1.560432 0.000000 15 C 5.865362 3.896805 2.549785 1.529047 0.000000 16 C 5.366272 2.891888 2.504235 1.499542 2.477738 17 C 7.055566 4.643970 4.773103 3.903977 4.683666 18 C 6.702923 4.263237 4.239924 3.656831 4.326621 19 C 10.730913 8.838397 8.884828 8.882447 9.191982 20 C 7.543682 5.242799 5.251827 4.913121 5.438538 21 C 8.526989 6.306729 6.508823 6.130940 6.726411 22 C 9.481666 7.379032 7.568515 7.321342 7.830202 23 C 9.563761 7.550172 7.588020 7.508989 7.869140 24 C 8.701042 6.691053 6.546011 6.559000 6.807610 25 C 7.655376 5.490847 5.291789 5.200808 5.507415 26 C 3.285394 2.527529 1.516868 2.516051 3.004685 27 C 4.012959 3.634663 2.525448 3.555497 3.569366 28 C 4.594265 4.770253 3.793312 4.696533 4.573523 29 C 4.610224 5.105791 4.333937 5.072113 5.081782 30 C 3.982732 4.384469 3.832075 4.406080 4.702689 31 C 3.267992 3.082676 2.547076 3.133268 3.707955 32 H 3.122399 4.452602 5.121446 6.637240 7.566274 33 H 1.077265 2.825045 3.696276 4.708094 5.894007 34 H 4.693609 2.632547 1.919702 2.485204 3.015898 35 H 4.637690 2.754617 2.157689 1.089726 2.154199 36 H 7.921219 5.584553 5.822975 4.937064 5.689259 37 H 8.699829 6.482687 6.813196 6.306011 7.011210 38 H 10.306168 8.250325 8.534678 8.253748 8.806864 39 H 9.006970 7.137772 6.876263 7.026587 7.142732 40 H 7.115733 4.987044 4.558883 4.567105 4.734430 41 H 4.517764 3.892139 2.721473 3.781400 3.656758 42 H 5.433601 6.152781 5.413272 6.115519 6.038222 43 H 4.441312 5.042813 4.676275 5.094425 5.453782 44 H 2.642316 1.086435 2.182589 2.664606 4.135037 45 H 3.274048 1.087406 2.157156 2.844981 4.211322 46 H 6.178736 4.173371 2.770776 2.157402 1.088295 47 H 6.753100 4.686827 3.498804 2.163998 1.088418 48 H 5.816556 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598630 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713988 3.015914 2.496426 3.708662 1.398727 22 C 5.964503 4.393016 3.763986 2.446815 2.417087 23 C 6.305803 5.195764 4.257615 1.427237 2.791573 24 C 5.520896 4.937782 3.753298 2.446975 2.417452 25 C 4.140233 3.760638 2.478907 3.709735 1.398107 26 C 3.835227 6.192165 5.724320 10.263402 6.737374 27 C 4.829022 7.189602 6.533418 10.541571 7.367424 28 C 6.072252 8.468130 7.877779 11.884951 8.743559 29 C 6.522444 8.910949 8.509080 12.905199 9.520550 30 C 5.828073 8.133093 7.910508 12.686975 9.048362 31 C 4.498947 6.780104 6.559996 11.430309 7.715596 32 H 7.054995 8.491503 7.722542 10.091730 8.026198 33 H 5.476285 7.188366 7.020944 11.444623 8.013701 34 H 2.477796 4.222195 3.211614 7.092536 3.809385 35 H 2.117408 4.259054 4.326420 9.774868 5.691086 36 H 3.478919 1.076091 2.207046 6.598471 2.933861 37 H 4.824923 2.719831 2.721746 4.570932 2.155494 38 H 6.851603 5.051567 4.634997 2.666802 3.396735 39 H 6.157434 5.875399 4.619372 2.667673 3.397083 40 H 3.755494 4.031173 2.676362 4.581131 2.144025 41 H 4.849688 7.105760 6.273067 9.809498 6.926048 42 H 7.579713 9.970715 9.581140 13.927792 10.589094 43 H 6.472938 8.681436 8.600561 13.558821 9.809223 44 H 3.045693 4.663160 4.600436 9.538715 5.745205 45 H 2.629418 3.927524 3.453229 7.856572 4.313503 46 H 2.745255 4.784262 4.142022 8.473445 5.015590 47 H 2.699370 4.527238 4.395814 9.380048 5.560163 48 H 3.427709 5.714055 5.375583 10.150992 6.475626 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782291 2.404397 1.382375 0.000000 26 C 8.015913 9.055269 9.003815 7.891229 6.680177 27 C 8.708984 9.622366 9.375600 8.147226 7.054305 28 C 10.085917 11.003947 10.739460 9.492777 8.420471 29 C 10.820850 11.835734 11.699299 10.512288 9.362623 30 C 10.278493 11.387197 11.411159 10.322172 9.090528 31 C 8.922170 10.050156 10.129326 9.089878 7.830300 32 H 8.945938 9.509478 9.230363 8.339575 7.699737 33 H 8.979019 10.029840 10.218236 9.385267 8.257448 34 H 5.153460 6.031269 5.848694 4.709236 3.525518 35 H 6.801676 8.063665 8.378198 7.512117 6.140202 36 H 2.910887 4.235712 5.266986 5.287553 4.292791 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384331 2.136880 1.079676 41 H 8.290058 9.091655 8.712547 7.427742 6.432349 42 H 11.895518 12.901774 12.739634 11.533214 10.403162 43 H 10.988169 12.147128 12.256042 11.217127 9.955622 44 H 6.706053 7.876864 8.209133 7.450284 6.202381 45 H 5.305811 6.352970 6.569285 5.800821 4.634861 46 H 6.365118 7.340209 7.213001 6.060430 4.840760 47 H 6.750577 7.894998 8.042814 7.080925 5.780468 48 H 7.781868 8.869199 8.853060 7.736143 6.466575 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385750 1.380328 32 H 5.149630 5.149243 5.730203 6.281041 6.275902 33 H 3.380910 4.288214 4.715984 4.429866 3.545402 34 H 3.182047 3.591197 4.972925 5.854771 5.615181 35 H 2.708617 3.937671 4.875912 4.948123 4.036924 36 H 7.235134 8.258239 9.529977 9.937617 9.111301 37 H 8.324003 9.154091 10.513246 11.133282 10.468574 38 H 10.034918 10.648853 12.031295 12.830919 12.334192 39 H 8.109392 8.183249 9.480712 10.594529 10.544402 40 H 5.853424 6.107306 7.455458 8.452914 8.277078 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400768 3.862819 3.371302 2.159251 1.079847 44 H 2.896233 4.194361 5.172796 5.233395 4.260442 45 H 3.444035 4.433393 5.669204 6.124978 5.452128 46 H 3.360002 3.612946 4.718058 5.485954 5.324529 47 H 3.996494 4.612448 5.524007 5.913597 5.448413 48 H 2.664219 3.039705 3.796369 4.215546 3.950410 31 32 33 34 35 31 C 0.000000 32 H 5.733493 0.000000 33 H 2.922996 4.152120 0.000000 34 H 4.416674 5.373884 5.236177 0.000000 35 H 2.802294 7.008361 4.401450 3.493622 0.000000 36 H 7.761632 9.337876 8.024380 5.258285 5.199080 37 H 9.094288 9.389669 9.049162 5.699776 6.827048 38 H 10.982681 10.326610 10.833258 7.060558 8.936079 39 H 9.384635 8.349586 9.759155 4.970018 8.039357 40 H 7.073589 7.171830 7.730684 2.701212 5.585699 41 H 3.358152 5.069561 4.986156 3.153179 4.414158 42 H 3.376682 6.966413 5.203444 6.903963 5.945639 43 H 2.129215 6.955982 3.776893 6.532769 4.528226 44 H 2.969388 5.152374 2.546136 3.532451 2.452459 45 H 4.131319 4.677432 3.708985 2.391553 3.254600 46 H 4.352973 7.437634 6.384539 2.558640 3.053945 47 H 4.501067 8.581890 6.690652 3.844828 2.509811 48 H 3.199776 7.601573 5.768422 3.657283 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266489 0.000000 38 H 4.687849 2.450183 0.000000 39 H 6.302271 4.943056 4.290438 0.000000 40 H 4.766387 4.285163 4.942096 2.466783 0.000000 41 H 8.179010 8.846177 10.141880 7.359682 5.433486 42 H 10.992789 12.211366 13.901712 11.576817 9.474468 43 H 9.606767 11.093483 13.060345 11.493228 9.188457 44 H 5.523677 6.714026 8.682943 7.990023 5.784095 45 H 4.824703 5.494411 7.201990 6.325326 4.279367 46 H 5.801816 6.805592 8.361148 6.284899 3.967181 47 H 5.430304 6.940073 8.820094 7.494063 5.126241 48 H 6.718572 8.074002 9.858508 7.989542 5.623302 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517984 0.000000 44 H 4.653854 6.242867 4.712689 0.000000 45 H 4.477378 7.181871 6.118686 1.767529 0.000000 46 H 3.373983 6.437827 6.188006 4.650858 4.329034 47 H 4.722754 6.817267 6.074883 4.768519 4.904858 48 H 3.317557 5.104878 4.705938 4.427623 4.775497 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390044 0.0703933 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4043628796 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3645177286 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000030 -0.000006 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 3.98D-15 for 1365 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 213. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1366 31. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000045 0.000004196 0.000001466 2 9 0.000002420 0.000003500 0.000001655 3 9 -0.000001720 -0.000001438 -0.000000811 4 8 -0.000000870 -0.000000925 -0.000000481 5 7 0.000003609 -0.000001053 0.000000355 6 7 0.000003274 -0.000002821 -0.000000434 7 7 0.000005983 -0.000002179 0.000000246 8 7 -0.000001175 0.000000827 -0.000000017 9 7 -0.000003201 -0.000006316 -0.000002714 10 6 0.000004982 -0.000003510 -0.000000470 11 6 0.000005233 -0.000000762 0.000000969 12 6 0.000002564 0.000000531 0.000000569 13 6 0.000000385 0.000000739 0.000000267 14 6 -0.000000870 0.000002525 0.000000703 15 6 -0.000002992 0.000002744 0.000000409 16 6 -0.000000640 0.000002474 0.000000799 17 6 -0.000000440 0.000003030 0.000000985 18 6 -0.000001106 0.000001191 -0.000000032 19 6 -0.000003137 -0.000004910 -0.000002405 20 6 -0.000001444 -0.000000472 -0.000000399 21 6 -0.000000945 -0.000000427 -0.000000109 22 6 -0.000001129 -0.000002013 -0.000000915 23 6 -0.000002381 -0.000003507 -0.000001533 24 6 -0.000002923 -0.000003635 -0.000001492 25 6 -0.000002320 -0.000002112 -0.000001214 26 6 0.000000108 0.000000963 0.000000380 27 6 -0.000000810 -0.000000348 -0.000000247 28 6 -0.000000733 -0.000000148 -0.000000272 29 6 0.000000168 0.000001289 0.000000541 30 6 0.000001409 0.000002436 0.000001107 31 6 0.000001465 0.000002231 0.000000978 32 1 0.000005147 -0.000005157 -0.000000854 33 1 0.000005344 0.000000768 0.000001201 34 1 -0.000000990 -0.000000933 -0.000000461 35 1 -0.000000003 0.000003806 0.000001291 36 1 -0.000000120 0.000003509 0.000001164 37 1 -0.000000198 0.000000875 0.000000223 38 1 -0.000001003 -0.000001809 -0.000000885 39 1 -0.000003730 -0.000004787 -0.000002298 40 1 -0.000002909 -0.000002093 -0.000001230 41 1 -0.000001515 -0.000001567 -0.000000781 42 1 0.000000277 0.000001330 0.000000523 43 1 0.000002219 0.000003613 0.000001632 44 1 0.000003183 0.000001816 0.000001178 45 1 0.000002331 0.000000021 0.000000405 46 1 -0.000003841 0.000001499 -0.000000173 47 1 -0.000003796 0.000004032 0.000000701 48 1 -0.000003114 0.000002978 0.000000484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006316 RMS 0.000002238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000299 RMS 0.000000076 Search for a local minimum. Step number 140 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 DE= 2.91D-11 DEPred=-1.36D-11 R=-2.14D+00 Trust test=-2.14D+00 RLast= 7.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-1.01491846D-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= 2.11052724D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004259 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 -0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 -0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65389 -0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 -0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 -0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 -0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 -0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 -0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 -0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 -0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 -0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 -0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 -0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 -0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 -0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 -0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 -0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 -0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85595 0.00000 0.00000 0.00000 0.00000 1.85596 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12652 0.00000 0.00000 0.00000 0.00000 2.12652 A5 2.23828 0.00000 0.00000 0.00000 0.00000 2.23828 A6 1.78433 0.00000 0.00000 0.00000 0.00000 1.78433 A7 1.78512 -0.00000 0.00000 -0.00000 -0.00000 1.78512 A8 1.95843 -0.00000 0.00000 -0.00000 -0.00000 1.95843 A9 2.01205 -0.00000 0.00000 -0.00000 -0.00000 2.01205 A10 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A11 2.15007 0.00000 0.00000 -0.00000 -0.00000 2.15007 A12 1.92748 0.00000 0.00000 0.00000 0.00000 1.92748 A13 2.13866 -0.00000 0.00000 -0.00000 -0.00000 2.13865 A14 2.21698 -0.00000 0.00000 0.00000 0.00000 2.21698 A15 1.97194 0.00000 0.00000 0.00000 0.00000 1.97194 A16 1.87898 -0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.88470 -0.00000 0.00000 0.00000 0.00000 1.88470 A18 1.93174 -0.00000 0.00000 -0.00000 -0.00000 1.93174 A19 1.89592 -0.00000 0.00000 0.00000 0.00000 1.89592 A20 1.89888 0.00000 0.00000 -0.00000 -0.00000 1.89888 A21 1.91452 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-3.419550D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901833 8.101482 6.704201 2 9 0 -1.704630 11.027351 3.033239 3 9 0 2.317942 9.179460 -0.077763 4 8 0 1.178730 8.316908 4.486452 5 7 0 1.080382 11.284862 4.982754 6 7 0 2.362972 11.070290 5.339868 7 7 0 2.165349 13.019824 4.214721 8 7 0 -0.479054 7.325814 6.511554 9 7 0 3.573585 4.012757 12.031490 10 6 0 2.969481 12.137824 4.858368 11 6 0 0.983807 12.443679 4.310774 12 6 0 0.046615 10.313043 5.239232 13 6 0 0.063799 9.133618 4.237088 14 6 0 -1.256562 8.316962 4.394162 15 6 0 -1.258375 7.086932 3.485863 16 6 0 -1.425891 7.893471 5.822661 17 6 0 -2.170075 7.374671 8.070929 18 6 0 -0.876429 7.028212 7.795196 19 6 0 2.818872 4.523976 11.315284 20 6 0 0.069651 6.386334 8.713026 21 6 0 -0.205966 6.278635 10.080093 22 6 0 0.689065 5.667190 10.935967 23 6 0 1.889058 5.153208 10.434082 24 6 0 2.177832 5.258719 9.070980 25 6 0 1.273005 5.869885 8.223205 26 6 0 0.190200 9.631057 2.809689 27 6 0 1.219925 9.176789 1.992227 28 6 0 1.314272 9.633890 0.690926 29 6 0 0.417214 10.536742 0.151827 30 6 0 -0.612055 11.000284 0.959349 31 6 0 -0.703512 10.541395 2.257950 32 1 0 4.029032 12.287963 4.982882 33 1 0 0.047231 12.817222 3.931576 34 1 0 1.001548 7.861358 5.326693 35 1 0 -2.084778 8.971380 4.123427 36 1 0 -2.727143 7.231313 8.980377 37 1 0 -1.121283 6.686870 10.484327 38 1 0 0.469799 5.590411 11.990860 39 1 0 3.104826 4.860860 8.684464 40 1 0 1.489974 5.946506 7.168333 41 1 0 1.939335 8.473089 2.379000 42 1 0 0.526720 10.869012 -0.869538 43 1 0 -1.338839 11.711818 0.596616 44 1 0 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6.239955 9.476325 4.995076 5.949108 18 C 2.538590 6.273377 8.764436 4.102707 5.464248 19 C 8.172338 11.460726 12.317710 7.981814 9.425119 20 C 3.975781 7.546330 9.493910 4.777144 6.239558 21 C 4.689043 8.628699 10.861258 6.112345 7.259467 22 C 6.060377 9.844501 11.674396 6.989779 8.194639 23 C 6.749590 10.109037 11.264703 6.774058 8.244278 24 C 6.283784 9.208960 9.954463 5.600770 7.364264 25 C 4.971586 7.899463 8.997291 4.467676 6.313446 26 C 5.202642 2.364317 3.615053 2.348555 2.872230 27 C 6.351997 3.614043 2.343183 2.638608 3.661515 28 C 7.502219 4.067178 1.343407 4.019805 4.604368 29 C 7.738227 3.611850 2.346847 4.929152 4.933288 30 C 6.830041 2.344243 3.602206 4.779945 4.374142 31 C 5.527652 1.356269 4.054578 3.668433 3.340596 32 H 8.278070 6.185881 6.180676 4.913242 3.114602 33 H 6.214711 2.660763 5.870625 4.673436 2.126148 34 H 4.146272 4.754666 5.716505 0.972072 3.441640 35 H 2.843360 2.357974 6.089108 3.348225 4.013587 36 H 2.443090 7.129087 10.549789 6.052250 6.849051 37 H 4.411444 8.642845 11.384156 6.627336 7.500411 38 H 6.754417 10.701749 12.725901 8.015766 9.050587 39 H 7.106548 9.648463 9.800312 5.768658 7.685625 40 H 4.913991 7.288312 7.977683 3.592793 5.782955 41 H 6.502489 4.497863 2.584180 2.245944 3.927264 42 H 8.762175 4.498407 2.586498 5.968667 5.893114 43 H 7.264989 2.557231 4.498852 5.744074 5.027239 44 H 3.697150 2.322662 6.407235 3.345403 2.051715 45 H 3.622436 3.890768 6.706719 2.571386 2.056594 46 H 4.225129 4.805215 5.411469 2.564166 5.211200 47 H 3.539563 4.577295 6.402706 3.901769 5.932278 48 H 4.648279 3.725635 4.679563 3.268534 5.181230 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844695 6.685062 0.000000 9 N 9.800621 12.008841 7.607228 0.000000 10 C 1.318834 1.356036 6.146614 10.855199 0.000000 11 C 2.201665 1.318032 5.759856 11.721640 2.082380 12 C 2.439070 3.586825 3.289175 9.913016 3.466703 13 C 3.202034 4.418100 2.955680 9.964663 4.225427 14 C 4.645019 5.818812 2.463786 10.009259 5.716110 15 C 5.693736 6.888564 3.133562 10.287183 6.728302 16 C 4.967973 6.462350 1.301273 8.865904 6.185765 17 C 6.454829 8.095306 2.300781 7.744555 7.708645 18 C 5.732430 7.613909 1.376303 6.844105 7.037337 19 C 8.875116 11.091642 6.465480 1.159261 9.984245 20 C 6.211036 8.284316 2.455642 5.378068 7.506467 21 C 7.213123 9.244964 3.729026 4.819456 8.466403 22 C 7.956870 10.070540 4.867336 3.501110 9.165512 23 C 7.822243 10.031971 5.070937 2.586497 9.002265 24 C 6.908678 9.155226 4.228781 3.502166 8.105239 25 C 6.045319 8.245353 2.849418 4.821268 7.313496 26 C 3.632373 4.166421 4.412012 11.316103 4.266775 27 C 4.012306 4.538967 5.170778 11.532291 4.476990 28 C 4.977517 4.960444 6.513290 12.857295 5.135851 29 C 5.566544 5.072354 7.180493 13.915870 5.588296 30 C 5.295718 4.731802 6.659309 13.745450 5.415140 31 C 4.379644 4.266372 5.336993 12.507548 4.775106 32 H 2.094259 2.144530 6.876234 10.879767 1.077355 33 H 3.224549 2.146542 6.090060 12.472465 3.140075 34 H 3.485814 5.403766 1.970503 8.147478 4.730777 35 H 5.066324 5.870418 3.315025 10.915241 6.009330 36 H 7.341685 8.952922 3.340348 7.705035 8.574167 37 H 7.603938 9.498221 4.074755 5.620176 8.837345 38 H 8.823201 10.887580 5.825353 3.481971 9.999474 39 H 7.091805 9.350397 4.862276 3.484479 8.222624 40 H 5.509862 7.694919 2.492171 5.633037 6.771802 41 H 3.961270 4.908538 4.923702 10.758062 4.542989 42 H 6.478353 5.758540 8.249021 14.924079 6.354987 43 H 6.050900 5.203930 7.413686 14.634335 6.075000 44 H 3.282403 3.901271 3.764695 10.637447 4.106548 45 H 2.613199 4.194675 2.693780 8.933690 3.810658 46 H 5.622786 7.070278 2.925498 9.532118 6.709259 47 H 6.653953 7.842349 3.442648 10.483803 7.719864 48 H 5.885555 6.796042 4.133426 11.228553 6.765422 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436328 1.547783 0.000000 14 C 4.696381 2.529180 1.560434 0.000000 15 C 5.865372 3.896806 2.549786 1.529047 0.000000 16 C 5.366269 2.891884 2.504233 1.499542 2.477739 17 C 7.055535 4.643948 4.773094 3.903977 4.683676 18 C 6.702906 4.263224 4.239917 3.656830 4.326625 19 C 10.730905 8.838389 8.884824 8.882445 9.191982 20 C 7.543669 5.242788 5.251821 4.913120 5.438541 21 C 8.526921 6.306678 6.508795 6.130933 6.726424 22 C 9.481606 7.378989 7.568491 7.321336 7.830213 23 C 9.563752 7.550164 7.588015 7.508988 7.869141 24 C 8.701087 6.691082 6.546029 6.559004 6.807600 25 C 7.655424 5.490882 5.291811 5.200813 5.507404 26 C 3.285408 2.527528 1.516868 2.516052 3.004688 27 C 4.012976 3.634662 2.525448 3.555500 3.569372 28 C 4.594281 4.770250 3.793312 4.696536 4.573531 29 C 4.610236 5.105788 4.333937 5.072115 5.081789 30 C 3.982739 4.384466 3.832074 4.406081 4.702693 31 C 3.267999 3.082674 2.547075 3.133268 3.707958 32 H 3.122398 4.452602 5.121442 6.637239 7.566271 33 H 1.077265 2.825044 3.696289 4.708099 5.894021 34 H 4.693621 2.632548 1.919702 2.485206 3.015898 35 H 4.637691 2.754618 2.157690 1.089726 2.154199 36 H 7.921181 5.584529 5.822965 4.937065 5.689271 37 H 8.699713 6.482603 6.813148 6.305997 7.011229 38 H 10.306076 8.250262 8.534643 8.253739 8.806880 39 H 9.007055 7.137828 6.876297 7.026595 7.142715 40 H 7.115835 4.987120 4.558931 4.567115 4.734404 41 H 4.517783 3.892139 2.721474 3.781403 3.656764 42 H 5.433611 6.152777 5.413272 6.115521 6.038229 43 H 4.441314 5.042810 4.676274 5.094425 5.453786 44 H 2.642311 1.086435 2.182588 2.664604 4.135035 45 H 3.274045 1.087406 2.157157 2.844983 4.211323 46 H 6.178751 4.173373 2.770779 2.157402 1.088295 47 H 6.753107 4.686828 3.498805 2.163998 1.088418 48 H 5.816568 4.236164 2.804844 2.165266 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222943 1.367327 0.000000 19 C 7.716244 6.598628 5.684846 0.000000 20 C 3.586408 2.530903 1.466113 4.218808 0.000000 21 C 4.713984 3.015917 2.496426 3.708662 1.398726 22 C 5.964500 4.393018 3.763986 2.446814 2.417086 23 C 6.305802 5.195762 4.257614 1.427237 2.791572 24 C 5.520898 4.937778 3.753298 2.446974 2.417452 25 C 4.140236 3.760633 2.478906 3.709735 1.398107 26 C 3.835225 6.192158 5.724314 10.263398 6.737369 27 C 4.829024 7.189600 6.533416 10.541570 7.367422 28 C 6.072253 8.468128 7.877778 11.884950 8.743557 29 C 6.522444 8.910945 8.509076 12.905196 9.520547 30 C 5.828071 8.133085 7.910502 12.686970 9.048357 31 C 4.498944 6.780094 6.559988 11.430303 7.715590 32 H 7.054996 8.491490 7.722540 10.091744 8.026200 33 H 5.476277 7.188327 7.020921 11.444609 8.013681 34 H 2.477797 4.222190 3.211610 7.092532 3.809381 35 H 2.117408 4.259053 4.326419 9.774866 5.691086 36 H 3.478919 1.076091 2.207045 6.598466 2.933859 37 H 4.824914 2.719838 2.721744 4.570932 2.155493 38 H 6.851599 5.051571 4.634997 2.666801 3.396734 39 H 6.157438 5.875393 4.619372 2.667672 3.397082 40 H 3.755499 4.031165 2.676360 4.581131 2.144024 41 H 4.849691 7.105760 6.273067 9.809498 6.926049 42 H 7.579714 9.970711 9.581137 13.927790 10.589091 43 H 6.472935 8.681426 8.600554 13.558815 9.809217 44 H 3.045685 4.663133 4.600419 9.538705 5.745191 45 H 2.629416 3.927500 3.453215 7.856563 4.313490 46 H 2.745256 4.784271 4.142025 8.473444 5.015592 47 H 2.699375 4.527258 4.395825 9.380053 5.560173 48 H 3.427709 5.714064 5.375585 10.150990 6.475627 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398588 0.000000 24 C 2.782271 2.421044 1.397344 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015887 9.055246 9.003811 7.891247 6.680197 27 C 8.708963 9.622348 9.375599 8.147245 7.054326 28 C 10.085897 11.003929 10.739459 9.492795 8.420491 29 C 10.820827 11.835713 11.699296 10.512306 9.362642 30 C 10.278465 11.387173 11.411154 10.322189 9.090547 31 C 8.922141 10.050130 10.129320 9.089895 7.830319 32 H 8.945881 9.509428 9.230374 8.339650 7.699812 33 H 8.978947 10.029776 10.218220 9.385303 8.257487 34 H 5.153437 6.031250 5.848690 4.709252 3.525540 35 H 6.801668 8.063658 8.378197 7.512123 6.140208 36 H 2.910895 4.235716 5.266982 5.287544 4.292782 37 H 1.080678 2.126284 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862539 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861934 3.384332 2.136882 1.079676 41 H 8.290041 9.091640 8.712548 7.427762 6.432371 42 H 11.895495 12.901754 12.739631 11.533233 10.403181 43 H 10.988139 12.147102 12.256036 11.217143 9.955639 44 H 6.706001 7.876820 8.209123 7.450308 6.202408 45 H 5.305754 6.352922 6.569276 5.800853 4.634900 46 H 6.365133 7.340221 7.213000 6.060417 4.840744 47 H 6.750607 7.895024 8.042820 7.080910 5.780450 48 H 7.781877 8.869206 8.853059 7.736134 6.466565 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380329 32 H 5.149616 5.149224 5.730175 6.281011 6.275876 33 H 3.380934 4.288243 4.716015 4.429895 3.545426 34 H 3.182047 3.591199 4.972927 5.854772 5.615181 35 H 2.708617 3.937672 4.875913 4.948123 4.036923 36 H 7.235126 8.258236 9.529975 9.937612 9.111291 37 H 8.323958 9.154054 10.513209 11.133240 10.468527 38 H 10.034883 10.648824 12.031266 12.830886 12.334154 39 H 8.109427 8.183284 9.480747 10.594564 10.544436 40 H 5.853469 6.107350 7.455500 8.452954 8.277118 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158441 43 H 3.400767 3.862819 3.371301 2.159251 1.079847 44 H 2.896232 4.194360 5.172794 5.233393 4.260440 45 H 3.444034 4.433391 5.669202 6.124975 5.452125 46 H 3.360008 3.612956 4.718070 5.485965 5.324536 47 H 3.996496 4.612454 5.524014 5.913602 5.448415 48 H 2.664220 3.039709 3.796375 4.215553 3.950415 31 32 33 34 35 31 C 0.000000 32 H 5.733475 0.000000 33 H 2.923017 4.152120 0.000000 34 H 4.416674 5.373891 5.236188 0.000000 35 H 2.802293 7.008357 4.401451 3.493624 0.000000 36 H 7.761620 9.337857 8.024333 5.258280 5.199080 37 H 9.094238 9.389562 9.049043 5.699739 6.827032 38 H 10.982643 10.326524 10.833163 7.060530 8.936069 39 H 9.384669 8.349715 9.759228 4.970050 8.039368 40 H 7.073631 7.171966 7.730772 2.701269 5.585711 41 H 3.358152 5.069546 4.986185 3.153181 4.414160 42 H 3.376682 6.966379 5.203472 6.903964 5.945639 43 H 2.129215 6.955955 3.776911 6.532769 4.528224 44 H 2.969386 5.152375 2.546127 3.532450 2.452457 45 H 4.131317 4.677438 3.708978 2.391555 3.254603 46 H 4.352978 7.437637 6.384557 2.558641 3.053946 47 H 4.501068 8.581889 6.690660 3.844831 2.509810 48 H 3.199779 7.601564 5.768441 3.657281 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266511 0.000000 38 H 4.687858 2.450185 0.000000 39 H 6.302259 4.943057 4.290438 0.000000 40 H 4.766372 4.285161 4.942097 2.466785 0.000000 41 H 8.179010 8.846145 10.141854 7.359718 5.433531 42 H 10.992784 12.211325 13.901680 11.576851 9.474508 43 H 9.606756 11.093433 13.060305 11.493262 9.188496 44 H 5.523647 6.713941 8.682879 7.990070 5.784158 45 H 4.824676 5.494317 7.201920 6.325385 4.279452 46 H 5.801827 6.805613 8.361166 6.284876 3.967145 47 H 5.430327 6.940118 8.820131 7.494033 5.126197 48 H 6.718584 8.074014 9.858519 7.989527 5.623281 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653854 6.242865 4.712687 0.000000 45 H 4.477377 7.181868 6.118683 1.767529 0.000000 46 H 3.373994 6.437839 6.188013 4.650857 4.329036 47 H 4.722760 6.817273 6.074885 4.768516 4.904861 48 H 3.317560 5.104886 4.705943 4.427621 4.775497 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390044 0.0703933 0.0657193 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4049181785 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3650730269 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000055 0.000009 -0.000016 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 591. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2240 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3160 436. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000051 0.000004504 0.000001533 2 9 0.000002374 0.000003572 0.000001591 3 9 -0.000001812 -0.000001416 -0.000000787 4 8 -0.000000593 -0.000001041 -0.000000431 5 7 0.000003750 -0.000000899 0.000000407 6 7 0.000003967 -0.000002908 -0.000000264 7 7 0.000005735 -0.000002434 0.000000274 8 7 -0.000001238 0.000001041 0.000000096 9 7 -0.000003284 -0.000006336 -0.000002703 10 6 0.000004702 -0.000003693 -0.000000256 11 6 0.000004885 -0.000000603 0.000000316 12 6 0.000002371 0.000000409 0.000000655 13 6 -0.000000011 0.000000711 0.000000328 14 6 -0.000000686 0.000002618 0.000000724 15 6 -0.000003084 0.000002819 0.000000412 16 6 -0.000000767 0.000002288 0.000000639 17 6 -0.000000357 0.000002787 0.000000862 18 6 -0.000000880 0.000001088 0.000000514 19 6 -0.000002693 -0.000005080 -0.000002198 20 6 -0.000001497 -0.000000429 -0.000000462 21 6 -0.000001000 -0.000000359 -0.000000467 22 6 -0.000001724 -0.000001787 -0.000000906 23 6 -0.000002284 -0.000003578 -0.000001563 24 6 -0.000002936 -0.000003460 -0.000001968 25 6 -0.000002547 -0.000001993 -0.000001099 26 6 0.000000559 0.000000744 0.000000331 27 6 -0.000000696 -0.000000443 -0.000000267 28 6 -0.000000783 -0.000000181 -0.000000161 29 6 0.000000487 0.000001131 0.000000402 30 6 0.000001268 0.000002578 0.000001102 31 6 0.000001144 0.000002414 0.000001033 32 1 0.000005145 -0.000005188 -0.000000828 33 1 0.000005425 0.000000917 0.000001258 34 1 -0.000001054 -0.000000897 -0.000000543 35 1 -0.000000008 0.000003779 0.000001303 36 1 -0.000000152 0.000003455 0.000001178 37 1 -0.000000155 0.000000718 0.000000260 38 1 -0.000001044 -0.000001890 -0.000000733 39 1 -0.000003607 -0.000004789 -0.000002297 40 1 -0.000002804 -0.000002091 -0.000001196 41 1 -0.000001645 -0.000001446 -0.000000799 42 1 0.000000263 0.000001343 0.000000489 43 1 0.000002150 0.000003664 0.000001619 44 1 0.000003209 0.000001868 0.000001224 45 1 0.000002439 -0.000000026 0.000000416 46 1 -0.000003773 0.000001510 -0.000000161 47 1 -0.000003730 0.000004091 0.000000719 48 1 -0.000003079 0.000002916 0.000000410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006336 RMS 0.000002237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000314 RMS 0.000000082 Search for a local minimum. Step number 141 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= -4.00D-11 DEPred=-3.42D-11 R= 1.17D+00 Trust test= 1.17D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-1.13827655D-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= 2.11052730D-03 Quartic linear search produced a step of -0.21038. Iteration 1 RMS(Cart)= 0.00000844 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 0.00000 -0.00000 0.00000 0.00000 3.23561 R3 2.56298 0.00000 -0.00000 0.00000 0.00000 2.56298 R4 2.53867 -0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65388 R6 1.83695 -0.00000 -0.00000 0.00000 -0.00000 1.83695 R7 2.54841 0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 -0.00000 -0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 -0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 -0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 -0.00000 -0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 -0.00000 -0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 0.00000 0.00000 -0.00000 0.00000 2.60084 R15 2.19069 0.00000 -0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 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0.00534 -0.00000 0.00000 -0.00000 -0.00000 0.00534 D101 3.13375 -0.00000 -0.00000 -0.00000 -0.00000 3.13375 D102 -0.01042 -0.00000 -0.00000 -0.00000 -0.00000 -0.01043 D103 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D104 3.13706 0.00000 0.00000 -0.00000 0.00000 3.13706 D105 0.02911 0.00000 0.00000 0.00000 0.00000 0.02911 D106 -3.13400 0.00000 0.00000 0.00000 0.00000 -3.13400 D107 -3.11849 -0.00000 -0.00000 -0.00000 -0.00000 -3.11849 D108 0.00158 -0.00000 -0.00000 0.00000 -0.00000 0.00158 D109 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D110 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D111 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D112 -3.14010 -0.00000 0.00000 0.00000 0.00000 -3.14010 D113 -3.13831 -0.00000 -0.00000 -0.00000 -0.00000 -3.13831 D114 -0.00169 -0.00000 -0.00000 -0.00000 -0.00000 -0.00169 D115 0.00455 -0.00000 -0.00000 -0.00000 -0.00000 0.00455 D116 3.14117 0.00000 -0.00000 0.00000 0.00000 3.14117 D117 -0.00481 -0.00000 -0.00000 -0.00000 -0.00000 -0.00481 D118 3.13355 0.00000 0.00000 0.00000 0.00000 3.13356 D119 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D120 -0.00300 -0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D121 3.12212 0.00000 0.00000 0.00000 0.00000 3.12212 D122 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D123 -0.01631 0.00000 -0.00000 0.00000 0.00000 -0.01631 D124 -3.13658 -0.00000 0.00000 -0.00000 -0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.060103D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901836 8.101477 6.704202 2 9 0 -1.704629 11.027356 3.033239 3 9 0 2.317938 9.179451 -0.077763 4 8 0 1.178731 8.316912 4.486455 5 7 0 1.080385 11.284866 4.982750 6 7 0 2.362976 11.070295 5.339862 7 7 0 2.165351 13.019824 4.214708 8 7 0 -0.479051 7.325822 6.511559 9 7 0 3.573582 4.012751 12.031490 10 6 0 2.969484 12.137827 4.858358 11 6 0 0.983810 12.443681 4.310765 12 6 0 0.046618 10.313049 5.239232 13 6 0 0.063800 9.133622 4.237090 14 6 0 -1.256561 8.316968 4.394167 15 6 0 -1.258376 7.086937 3.485868 16 6 0 -1.425890 7.893476 5.822665 17 6 0 -2.170079 7.374661 8.070929 18 6 0 -0.876429 7.028212 7.795199 19 6 0 2.818871 4.523972 11.315284 20 6 0 0.069651 6.386333 8.713028 21 6 0 -0.205972 6.278622 10.080093 22 6 0 0.689059 5.667176 10.935966 23 6 0 1.889057 5.153205 10.434083 24 6 0 2.177837 5.258728 9.070982 25 6 0 1.273009 5.869895 8.223208 26 6 0 0.190200 9.631058 2.809691 27 6 0 1.219923 9.176788 1.992229 28 6 0 1.314270 9.633885 0.690926 29 6 0 0.417213 10.536736 0.151826 30 6 0 -0.612055 11.000282 0.959348 31 6 0 -0.703512 10.541396 2.257949 32 1 0 4.029035 12.287966 4.982871 33 1 0 0.047233 12.817224 3.931567 34 1 0 1.001549 7.861363 5.326696 35 1 0 -2.084778 8.971386 4.123431 36 1 0 -2.727151 7.231294 8.980373 37 1 0 -1.121293 6.686848 10.484326 38 1 0 0.469788 5.590387 11.990857 39 1 0 3.104834 4.860878 8.684468 40 1 0 1.489982 5.946525 7.168338 41 1 0 1.939333 8.473088 2.379002 42 1 0 0.526718 10.869004 -0.869540 43 1 0 -1.338839 11.711815 0.596614 44 1 0 -0.907944 10.830791 5.206122 45 1 0 0.197116 9.919351 6.241631 46 1 0 -0.405997 6.452277 3.720480 47 1 0 -2.172313 6.512826 3.626471 48 1 0 -1.194011 7.384731 2.440861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844589 0.000000 3 F 8.625724 5.410557 0.000000 4 O 4.649284 4.215698 4.782661 0.000000 5 N 5.381027 3.409283 5.618994 3.010770 0.000000 6 N 6.196253 4.676298 5.738291 3.116386 1.348558 7 N 7.487597 4.510271 5.761689 4.812967 2.185662 8 N 2.551202 5.225141 7.394475 2.798491 4.521408 9 N 9.328918 12.571106 13.225182 9.010475 10.429977 10 C 7.360140 5.139216 5.791527 4.236095 2.076466 11 C 6.299327 3.296324 5.629766 4.135104 1.343035 12 C 3.966178 2.905771 5.891890 2.415144 1.441834 13 C 3.993365 2.857066 4.868387 1.404375 2.493452 14 C 2.844227 3.065794 5.789566 2.437040 3.823110 15 C 3.753388 3.991355 5.465172 2.907490 5.033196 16 C 1.731700 4.204735 7.105282 2.957839 4.299814 17 C 1.712212 6.239963 9.476325 4.995080 5.949124 18 C 2.538590 6.273382 8.764436 4.102709 5.464256 19 C 8.172338 11.460730 12.317709 7.981815 9.425127 20 C 3.975780 7.546334 9.493909 4.777145 6.239566 21 C 4.689043 8.628708 10.861260 6.112349 7.259483 22 C 6.060377 9.844509 11.674397 6.989783 8.194654 23 C 6.749590 10.109041 11.264701 6.774060 8.244286 24 C 6.283784 9.208960 9.954458 5.600767 7.364264 25 C 4.971586 7.899463 8.997286 4.467673 6.313445 26 C 5.202646 2.364317 3.615052 2.348555 2.872229 27 C 6.351998 3.614043 2.343183 2.638607 3.661514 28 C 7.502220 4.067178 1.343407 4.019805 4.604367 29 C 7.738230 3.611850 2.346847 4.929152 4.933288 30 C 6.830045 2.344243 3.602206 4.779945 4.374141 31 C 5.527657 1.356269 4.054578 3.668433 3.340595 32 H 8.278082 6.185880 6.180674 4.913241 3.114602 33 H 6.214723 2.660760 5.870623 4.673435 2.126149 34 H 4.146274 4.754666 5.716504 0.972072 3.441640 35 H 2.843361 2.357975 6.089107 3.348225 4.013587 36 H 2.443090 7.129098 10.549790 6.052254 6.849071 37 H 4.411444 8.642857 11.384160 6.627343 7.500433 38 H 6.754417 10.701759 12.725904 8.015772 9.050607 39 H 7.106547 9.648460 9.800305 5.768653 7.685619 40 H 4.913991 7.288308 7.977675 3.592786 5.782945 41 H 6.502489 4.497863 2.584180 2.245943 3.927262 42 H 8.762177 4.498407 2.586498 5.968667 5.893114 43 H 7.264994 2.557231 4.498852 5.744075 5.027238 44 H 3.697161 2.322664 6.407237 3.345403 2.051715 45 H 3.622449 3.890770 6.706718 2.571385 2.056594 46 H 4.225123 4.805215 5.411465 2.564165 5.211197 47 H 3.539554 4.577295 6.402702 3.901768 5.932277 48 H 4.648275 3.725635 4.679559 3.268534 5.181228 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844695 6.685061 0.000000 9 N 9.800631 12.008853 7.607228 0.000000 10 C 1.318834 1.356036 6.146614 10.855211 0.000000 11 C 2.201665 1.318032 5.759855 11.721651 2.082381 12 C 2.439070 3.586825 3.289174 9.913022 3.466703 13 C 3.202033 4.418097 2.955679 9.964666 4.225426 14 C 4.645019 5.818810 2.463786 10.009259 5.716109 15 C 5.693735 6.888560 3.133563 10.287181 6.728300 16 C 4.967976 6.462351 1.301272 8.865904 6.185768 17 C 6.454845 8.095323 2.300781 7.744555 7.708662 18 C 5.732439 7.613918 1.376303 6.844105 7.037347 19 C 8.875126 11.091653 6.465480 1.159261 9.984256 20 C 6.211045 8.284325 2.455642 5.378068 7.506477 21 C 7.213141 9.244983 3.729026 4.819456 8.466423 22 C 7.956888 10.070560 4.867336 3.501110 9.165532 23 C 7.822252 10.031982 5.070936 2.586498 9.002276 24 C 6.908679 9.155226 4.228780 3.502166 8.105240 25 C 6.045318 8.245352 2.849418 4.821269 7.313496 26 C 3.632372 4.166417 4.412011 11.316105 4.266772 27 C 4.012305 4.538962 5.170777 11.532292 4.476987 28 C 4.977516 4.960440 6.513289 12.857295 5.135849 29 C 5.566543 5.072349 7.180492 13.915871 5.588294 30 C 5.295717 4.731798 6.659309 13.745453 5.415138 31 C 4.379643 4.266367 5.336993 12.507551 4.775104 32 H 2.094259 2.144530 6.876235 10.879782 1.077355 33 H 3.224549 2.146541 6.090059 12.472474 3.140075 34 H 3.485814 5.403764 1.970503 8.147480 4.730777 35 H 5.066324 5.870416 3.315025 10.915241 6.009329 36 H 7.341705 8.952945 3.340348 7.705035 8.574190 37 H 7.603962 9.498248 4.074756 5.620175 8.837372 38 H 8.823224 10.887606 5.825353 3.481971 9.999500 39 H 7.091798 9.350390 4.862275 3.484480 8.222617 40 H 5.509851 7.694908 2.492171 5.633038 6.771791 41 H 3.961269 4.908535 4.923701 10.758062 4.542987 42 H 6.478352 5.758536 8.249021 14.924080 6.354986 43 H 6.050900 5.203926 7.413687 14.634339 6.074998 44 H 3.282403 3.901271 3.764694 10.637452 4.106548 45 H 2.613199 4.194675 2.693780 8.933695 3.810657 46 H 5.622784 7.070274 2.925499 9.532116 6.709256 47 H 6.653952 7.842345 3.442649 10.483799 7.719862 48 H 5.885554 6.796037 4.133427 11.228551 6.765420 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436326 1.547783 0.000000 14 C 4.696379 2.529180 1.560433 0.000000 15 C 5.865369 3.896805 2.549785 1.529047 0.000000 16 C 5.366270 2.891887 2.504234 1.499542 2.477738 17 C 7.055552 4.643961 4.773100 3.903977 4.683670 18 C 6.702915 4.263231 4.239920 3.656831 4.326622 19 C 10.730915 8.838394 8.884826 8.882445 9.191980 20 C 7.543677 5.242794 5.251824 4.913120 5.438538 21 C 8.526938 6.306690 6.508801 6.130934 6.726420 22 C 9.481623 7.379000 7.568496 7.321336 7.830209 23 C 9.563761 7.550169 7.588017 7.508988 7.869138 24 C 8.701087 6.691081 6.546027 6.559003 6.807599 25 C 7.655424 5.490880 5.291809 5.200812 5.507403 26 C 3.285405 2.527528 1.516868 2.516052 3.004687 27 C 4.012973 3.634662 2.525448 3.555499 3.569370 28 C 4.594278 4.770251 3.793312 4.696534 4.573528 29 C 4.610232 5.105789 4.333937 5.072115 5.081786 30 C 3.982735 4.384467 3.832074 4.406080 4.702691 31 C 3.267995 3.082675 2.547075 3.133268 3.707957 32 H 3.122399 4.452602 5.121442 6.637238 7.566269 33 H 1.077265 2.825045 3.696287 4.708097 5.894018 34 H 4.693619 2.632547 1.919702 2.485206 3.015898 35 H 4.637688 2.754618 2.157690 1.089726 2.154199 36 H 7.921202 5.584545 5.822971 4.937065 5.689263 37 H 8.699737 6.482620 6.813157 6.305999 7.011224 38 H 10.306099 8.250276 8.534650 8.253740 8.806875 39 H 9.007049 7.137822 6.876293 7.026593 7.142715 40 H 7.115825 4.987112 4.558925 4.567114 4.734405 41 H 4.517780 3.892138 2.721474 3.781402 3.656762 42 H 5.433609 6.152778 5.413272 6.115520 6.038226 43 H 4.441311 5.042811 4.676275 5.094425 5.453785 44 H 2.642311 1.086435 2.182588 2.664604 4.135035 45 H 3.274045 1.087406 2.157157 2.844984 4.211324 46 H 6.178747 4.173372 2.770777 2.157402 1.088295 47 H 6.753104 4.686827 3.498804 2.163998 1.088418 48 H 5.816563 4.236164 2.804843 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222943 1.367327 0.000000 19 C 7.716244 6.598628 5.684846 0.000000 20 C 3.586408 2.530903 1.466113 4.218808 0.000000 21 C 4.713984 3.015917 2.496425 3.708662 1.398726 22 C 5.964500 4.393018 3.763986 2.446815 2.417086 23 C 6.305802 5.195763 4.257614 1.427237 2.791572 24 C 5.520898 4.937778 3.753297 2.446974 2.417452 25 C 4.140235 3.760633 2.478906 3.709735 1.398107 26 C 3.835226 6.192162 5.724317 10.263400 6.737371 27 C 4.829023 7.189602 6.533417 10.541570 7.367422 28 C 6.072253 8.468130 7.877778 11.884950 8.743557 29 C 6.522444 8.910948 8.509078 12.905197 9.520548 30 C 5.828072 8.133090 7.910505 12.686973 9.048359 31 C 4.498945 6.780100 6.559992 11.430306 7.715592 32 H 7.054999 8.491507 7.722550 10.091757 8.026211 33 H 5.476279 7.188343 7.020930 11.444618 8.013690 34 H 2.477797 4.222193 3.211611 7.092533 3.809382 35 H 2.117408 4.259054 4.326420 9.774867 5.691086 36 H 3.478920 1.076091 2.207045 6.598467 2.933859 37 H 4.824915 2.719839 2.721744 4.570933 2.155493 38 H 6.851599 5.051571 4.634997 2.666802 3.396734 39 H 6.157437 5.875393 4.619372 2.667672 3.397082 40 H 3.755499 4.031165 2.676361 4.581131 2.144024 41 H 4.849690 7.105761 6.273067 9.809497 6.926048 42 H 7.579714 9.970714 9.581138 13.927791 10.589092 43 H 6.472937 8.681432 8.600557 13.558818 9.809219 44 H 3.045687 4.663147 4.600426 9.538710 5.745197 45 H 2.629420 3.927517 3.453224 7.856569 4.313498 46 H 2.745255 4.784264 4.142022 8.473440 5.015588 47 H 2.699373 4.527248 4.395820 9.380049 5.560168 48 H 3.427709 5.714059 5.375583 10.150988 6.475625 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015892 9.055251 9.003813 7.891245 6.680194 27 C 8.708966 9.622350 9.375599 8.147241 7.054322 28 C 10.085900 11.003932 10.739459 9.492792 8.420487 29 C 10.820831 11.835717 11.699297 10.512303 9.362639 30 C 10.278471 11.387178 11.411156 10.322187 9.090545 31 C 8.922147 10.050136 10.129322 9.089894 7.830317 32 H 8.945902 9.509450 9.230386 8.339651 7.699812 33 H 8.978964 10.029791 10.218229 9.385303 8.257487 34 H 5.153441 6.031253 5.848691 4.709250 3.525538 35 H 6.801669 8.063659 8.378197 7.512122 6.140207 36 H 2.910895 4.235716 5.266982 5.287545 4.292782 37 H 1.080678 2.126284 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862539 3.399314 2.150516 1.080279 2.141602 40 H 3.385980 3.861934 3.384332 2.136881 1.079676 41 H 8.290043 9.091642 8.712547 7.427758 6.432367 42 H 11.895500 12.901758 12.739632 11.533229 10.403178 43 H 10.988146 12.147108 12.256039 11.217142 9.955638 44 H 6.706012 7.876829 8.209127 7.450307 6.202407 45 H 5.305768 6.352935 6.569282 5.800852 4.634899 46 H 6.365127 7.340216 7.212997 6.060415 4.840743 47 H 6.750599 7.895017 8.042815 7.080909 5.780450 48 H 7.781874 8.869202 8.853056 7.736133 6.466564 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385750 1.380329 32 H 5.149614 5.149221 5.730173 6.281008 6.275874 33 H 3.380931 4.288241 4.716013 4.429893 3.545423 34 H 3.182047 3.591198 4.972926 5.854772 5.615182 35 H 2.708617 3.937672 4.875912 4.948123 4.036924 36 H 7.235132 8.258238 9.529977 9.937616 9.111298 37 H 8.323966 9.154060 10.513214 11.133247 10.468536 38 H 10.034890 10.648828 12.031271 12.830892 12.334162 39 H 8.109422 8.183278 9.480740 10.594558 10.544431 40 H 5.853463 6.107343 7.455493 8.452948 8.277112 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400768 3.862819 3.371302 2.159251 1.079847 44 H 2.896233 4.194360 5.172796 5.233395 4.260443 45 H 3.444034 4.433391 5.669202 6.124976 5.452127 46 H 3.360006 3.612953 4.718066 5.485962 5.324534 47 H 3.996495 4.612451 5.524011 5.913599 5.448414 48 H 2.664219 3.039706 3.796372 4.215550 3.950413 31 32 33 34 35 31 C 0.000000 32 H 5.733473 0.000000 33 H 2.923014 4.152120 0.000000 34 H 4.416675 5.373890 5.236187 0.000000 35 H 2.802293 7.008356 4.401449 3.493624 0.000000 36 H 7.761628 9.337880 8.024354 5.258283 5.199081 37 H 9.094248 9.389590 9.049066 5.699744 6.827034 38 H 10.982651 10.326552 10.833184 7.060534 8.936070 39 H 9.384664 8.349707 9.759223 4.970045 8.039366 40 H 7.073625 7.171955 7.730764 2.701262 5.585709 41 H 3.358152 5.069544 4.986182 3.153180 4.414159 42 H 3.376682 6.966376 5.203470 6.903964 5.945639 43 H 2.129216 6.955952 3.776909 6.532770 4.528225 44 H 2.969388 5.152375 2.546128 3.532450 2.452457 45 H 4.131318 4.677437 3.708979 2.391554 3.254604 46 H 4.352976 7.437635 6.384553 2.558641 3.053945 47 H 4.501067 8.581887 6.690658 3.844830 2.509810 48 H 3.199778 7.601561 5.768437 3.657281 2.478302 36 37 38 39 40 36 H 0.000000 37 H 2.266511 0.000000 38 H 4.687858 2.450185 0.000000 39 H 6.302260 4.943057 4.290438 0.000000 40 H 4.766373 4.285162 4.942097 2.466784 0.000000 41 H 8.179011 8.846149 10.141858 7.359711 5.433523 42 H 10.992788 12.211332 13.901686 11.576845 9.474501 43 H 9.606763 11.093443 13.060314 11.493257 9.188491 44 H 5.523664 6.713956 8.682892 7.990065 5.784151 45 H 4.824696 5.494337 7.201936 6.325380 4.279443 46 H 5.801818 6.805607 8.361160 6.284876 3.967146 47 H 5.430314 6.940108 8.820122 7.494034 5.126200 48 H 6.718577 8.074011 9.858515 7.989526 5.623282 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653854 6.242867 4.712690 0.000000 45 H 4.477376 7.181868 6.118685 1.767529 0.000000 46 H 3.373991 6.437835 6.188011 4.650857 4.329035 47 H 4.722757 6.817270 6.074883 4.768517 4.904862 48 H 3.317558 5.104882 4.705941 4.427621 4.775498 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390044 0.0703933 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4046277973 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3647826454 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000009 -0.000002 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3556 3308. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3096 1487. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000051 0.000004209 0.000001497 2 9 0.000002433 0.000003518 0.000001633 3 9 -0.000001750 -0.000001434 -0.000000802 4 8 -0.000000719 -0.000000986 -0.000000450 5 7 0.000003564 -0.000000896 0.000000384 6 7 0.000003540 -0.000002838 -0.000000194 7 7 0.000005752 -0.000002203 0.000000362 8 7 -0.000001181 0.000000786 0.000000001 9 7 -0.000003256 -0.000006298 -0.000002750 10 6 0.000004892 -0.000003607 -0.000000563 11 6 0.000005225 -0.000000799 0.000000586 12 6 0.000002519 0.000000496 0.000000568 13 6 0.000000143 0.000000722 0.000000287 14 6 -0.000000728 0.000002594 0.000000677 15 6 -0.000003073 0.000002739 0.000000405 16 6 -0.000000727 0.000002499 0.000000743 17 6 -0.000000295 0.000003070 0.000000964 18 6 -0.000001108 0.000001086 0.000000231 19 6 -0.000002804 -0.000005103 -0.000002140 20 6 -0.000001510 -0.000000424 -0.000000440 21 6 -0.000000987 -0.000000477 -0.000000307 22 6 -0.000001464 -0.000001864 -0.000000863 23 6 -0.000002425 -0.000003476 -0.000001630 24 6 -0.000002910 -0.000003569 -0.000001797 25 6 -0.000002377 -0.000001973 -0.000001137 26 6 0.000000285 0.000000896 0.000000332 27 6 -0.000000785 -0.000000400 -0.000000226 28 6 -0.000000738 -0.000000159 -0.000000279 29 6 0.000000264 0.000001250 0.000000513 30 6 0.000001341 0.000002486 0.000001155 31 6 0.000001320 0.000002306 0.000000943 32 1 0.000005162 -0.000005172 -0.000000832 33 1 0.000005453 0.000000824 0.000001265 34 1 -0.000001040 -0.000000911 -0.000000510 35 1 0.000000014 0.000003804 0.000001301 36 1 -0.000000111 0.000003524 0.000001165 37 1 -0.000000181 0.000000793 0.000000244 38 1 -0.000000999 -0.000001855 -0.000000815 39 1 -0.000003664 -0.000004796 -0.000002281 40 1 -0.000002859 -0.000002104 -0.000001231 41 1 -0.000001560 -0.000001528 -0.000000777 42 1 0.000000278 0.000001336 0.000000503 43 1 0.000002205 0.000003622 0.000001635 44 1 0.000003201 0.000001838 0.000001225 45 1 0.000002374 -0.000000045 0.000000413 46 1 -0.000003802 0.000001505 -0.000000174 47 1 -0.000003765 0.000004059 0.000000718 48 1 -0.000003097 0.000002955 0.000000449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006298 RMS 0.000002237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000032 Search for a local minimum. Step number 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= 4.23D-11 DEPred=-1.06D-11 R=-3.99D+00 Trust test=-3.99D+00 RLast= 2.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-1.87856133D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052728D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001258 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 -0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65388 R6 1.83695 -0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 -0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 -0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 -0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 -0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 -0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 -0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 -0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 -0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 -0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 -0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 -0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85596 -0.00000 0.00000 -0.00000 -0.00000 1.85596 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12652 0.00000 0.00000 -0.00000 -0.00000 2.12652 A5 2.23828 0.00000 0.00000 0.00000 0.00000 2.23828 A6 1.78433 0.00000 0.00000 0.00000 0.00000 1.78433 A7 1.78512 -0.00000 0.00000 -0.00000 -0.00000 1.78512 A8 1.95843 -0.00000 0.00000 0.00000 0.00000 1.95843 A9 2.01205 0.00000 0.00000 0.00000 0.00000 2.01205 A10 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A11 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A12 1.92748 0.00000 0.00000 0.00000 0.00000 1.92748 A13 2.13866 -0.00000 0.00000 0.00000 0.00000 2.13866 A14 2.21698 -0.00000 0.00000 -0.00000 -0.00000 2.21698 A15 1.97194 0.00000 0.00000 0.00000 0.00000 1.97194 A16 1.87898 -0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.88470 -0.00000 0.00000 -0.00000 -0.00000 1.88470 A18 1.93174 -0.00000 0.00000 0.00000 0.00000 1.93174 A19 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A20 1.89888 0.00000 0.00000 -0.00000 -0.00000 1.89888 A21 1.91452 0.00000 0.00000 -0.00000 -0.00000 1.91452 A22 1.92787 0.00000 0.00000 -0.00000 -0.00000 1.92787 A23 1.86674 -0.00000 0.00000 -0.00000 -0.00000 1.86674 A24 1.90099 -0.00000 0.00000 -0.00000 -0.00000 1.90099 A25 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A26 1.91438 0.00000 0.00000 0.00000 0.00000 1.91438 A27 1.94144 0.00000 0.00000 0.00000 0.00000 1.94144 A28 1.91691 -0.00000 0.00000 -0.00000 -0.00000 1.91691 A29 1.87947 -0.00000 0.00000 -0.00000 -0.00000 1.87947 A30 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A31 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A32 1.89700 0.00000 0.00000 0.00000 0.00000 1.89700 A33 1.91786 -0.00000 0.00000 0.00000 0.00000 1.91786 A34 1.92685 -0.00000 0.00000 -0.00000 -0.00000 1.92685 A35 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A36 1.89886 0.00000 0.00000 -0.00000 -0.00000 1.89886 A37 1.89673 -0.00000 0.00000 -0.00000 -0.00000 1.89673 A38 1.89439 0.00000 0.00000 0.00000 0.00000 1.89439 A39 1.98566 -0.00000 0.00000 0.00000 0.00000 1.98566 A40 2.14989 0.00000 0.00000 0.00000 0.00000 2.14989 A41 2.14761 -0.00000 0.00000 -0.00000 -0.00000 2.14760 A42 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A43 2.10589 -0.00000 0.00000 -0.00000 -0.00000 2.10589 A44 2.24779 -0.00000 0.00000 0.00000 0.00000 2.24779 A45 1.98937 0.00000 0.00000 -0.00000 -0.00000 1.98937 A46 2.08545 -0.00000 0.00000 -0.00000 -0.00000 2.08545 A47 2.20833 0.00000 0.00000 0.00000 0.00000 2.20833 A48 2.11579 -0.00000 0.00000 0.00000 0.00000 2.11579 A49 2.09186 0.00000 0.00000 0.00000 0.00000 2.09186 A50 2.07553 -0.00000 0.00000 -0.00000 -0.00000 2.07553 A51 2.10838 0.00000 0.00000 0.00000 0.00000 2.10838 A52 2.09832 -0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07639 -0.00000 0.00000 -0.00000 -0.00000 2.07639 A54 2.09019 -0.00000 0.00000 0.00000 0.00000 2.09019 A55 2.10031 0.00000 0.00000 -0.00000 -0.00000 2.10031 A56 2.09266 -0.00000 0.00000 -0.00000 -0.00000 2.09266 A57 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A59 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A60 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A61 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A62 2.10026 0.00000 0.00000 -0.00000 -0.00000 2.10026 A63 2.10810 -0.00000 0.00000 0.00000 0.00000 2.10810 A64 2.08179 0.00000 0.00000 0.00000 0.00000 2.08179 A65 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A66 2.10319 0.00000 0.00000 0.00000 0.00000 2.10319 A67 2.13501 -0.00000 0.00000 -0.00000 -0.00000 2.13501 A68 2.04497 0.00000 0.00000 0.00000 0.00000 2.04497 A69 2.08945 -0.00000 0.00000 -0.00000 -0.00000 2.08945 A70 2.09013 0.00000 0.00000 -0.00000 -0.00000 2.09013 A71 2.10361 0.00000 0.00000 0.00000 0.00000 2.10361 A72 2.06888 0.00000 0.00000 -0.00000 -0.00000 2.06888 A73 2.07449 0.00000 0.00000 0.00000 0.00000 2.07449 A74 2.13982 -0.00000 0.00000 -0.00000 -0.00000 2.13982 A75 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 A76 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A77 2.12099 0.00000 0.00000 0.00000 0.00000 2.12099 A78 2.07770 0.00000 0.00000 -0.00000 -0.00000 2.07770 A79 2.12204 -0.00000 0.00000 0.00000 0.00000 2.12204 A80 2.08344 -0.00000 0.00000 0.00000 0.00000 2.08344 A81 2.07417 -0.00000 0.00000 -0.00000 -0.00000 2.07417 A82 2.05734 0.00000 0.00000 0.00000 0.00000 2.05734 A83 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A84 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 D1 0.00036 0.00000 0.00000 0.00000 0.00000 0.00037 D2 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D3 0.00539 -0.00000 0.00000 -0.00000 -0.00000 0.00539 D4 -3.11980 -0.00000 0.00000 -0.00000 -0.00000 -3.11981 D5 1.23305 -0.00000 0.00000 0.00001 0.00001 1.23306 D6 -0.86260 0.00000 0.00000 0.00001 0.00001 -0.86259 D7 -2.94505 0.00000 0.00000 0.00001 0.00001 -2.94505 D8 0.00640 -0.00000 0.00000 -0.00000 -0.00000 0.00640 D9 3.07635 -0.00000 0.00000 -0.00000 -0.00000 3.07635 D10 -0.00823 -0.00000 0.00000 -0.00000 -0.00000 -0.00823 D11 -3.13780 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0.00000 0.00000 -0.00300 D121 3.12212 -0.00000 0.00000 -0.00000 -0.00000 3.12212 D122 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D123 -0.01631 -0.00000 0.00000 -0.00000 -0.00000 -0.01631 D124 -3.13658 0.00000 0.00000 0.00000 0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-7.210651D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901830 8.101498 6.704210 2 9 0 -1.704632 11.027353 3.033234 3 9 0 2.317937 9.179446 -0.077763 4 8 0 1.178730 8.316916 4.486457 5 7 0 1.080383 11.284868 4.982752 6 7 0 2.362970 11.070300 5.339882 7 7 0 2.165358 13.019819 4.214707 8 7 0 -0.479054 7.325819 6.511558 9 7 0 3.573585 4.012742 12.031481 10 6 0 2.969484 12.137827 4.858373 11 6 0 0.983816 12.443676 4.310754 12 6 0 0.046614 10.313052 5.239230 13 6 0 0.063798 9.133624 4.237089 14 6 0 -1.256562 8.316968 4.394167 15 6 0 -1.258374 7.086934 3.485872 16 6 0 -1.425891 7.893480 5.822667 17 6 0 -2.170072 7.374683 8.070937 18 6 0 -0.876428 7.028219 7.795201 19 6 0 2.818873 4.523965 11.315278 20 6 0 0.069651 6.386335 8.713028 21 6 0 -0.205978 6.278606 10.080090 22 6 0 0.689053 5.667157 10.935961 23 6 0 1.889058 5.153200 10.434078 24 6 0 2.177844 5.258741 9.070980 25 6 0 1.273015 5.869910 8.223208 26 6 0 0.190198 9.631057 2.809689 27 6 0 1.219922 9.176786 1.992228 28 6 0 1.314268 9.633881 0.690925 29 6 0 0.417211 10.536730 0.151823 30 6 0 -0.612058 11.000277 0.959343 31 6 0 -0.703515 10.541393 2.257945 32 1 0 4.029033 12.287967 4.982898 33 1 0 0.047244 12.817216 3.931543 34 1 0 1.001545 7.861365 5.326696 35 1 0 -2.084779 8.971384 4.123429 36 1 0 -2.727140 7.231328 8.980385 37 1 0 -1.121305 6.686818 10.484323 38 1 0 0.469778 5.590354 11.990850 39 1 0 3.104846 4.860901 8.684466 40 1 0 1.489994 5.946553 7.168341 41 1 0 1.939332 8.473087 2.379004 42 1 0 0.526716 10.868996 -0.869544 43 1 0 -1.338842 11.711809 0.596608 44 1 0 -0.907948 10.830795 5.206117 45 1 0 0.197108 9.919354 6.241629 46 1 0 -0.405995 6.452275 3.720487 47 1 0 -2.172311 6.512823 3.626475 48 1 0 -1.194007 7.384725 2.440864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844582 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649280 4.215697 4.782661 0.000000 5 N 5.381011 3.409288 5.618999 3.010767 0.000000 6 N 6.196232 4.676308 5.738312 3.116389 1.348558 7 N 7.487583 4.510280 5.761687 4.812959 2.185662 8 N 2.551202 5.225145 7.394474 2.798492 4.521411 9 N 9.328919 12.571110 13.225175 9.010474 10.429978 10 C 7.360121 5.139227 5.791543 4.236093 2.076466 11 C 6.299316 3.296329 5.629756 4.135095 1.343035 12 C 3.966164 2.905771 5.891892 2.415143 1.441834 13 C 3.993359 2.857066 4.868387 1.404375 2.493453 14 C 2.844228 3.065795 5.789566 2.437040 3.823111 15 C 3.753396 3.991357 5.465172 2.907490 5.033197 16 C 1.731700 4.204735 7.105282 2.957838 4.299811 17 C 1.712212 6.239959 9.476323 4.995075 5.949108 18 C 2.538590 6.273383 8.764434 4.102707 5.464251 19 C 8.172339 11.460734 12.317703 7.981813 9.425128 20 C 3.975781 7.546337 9.493907 4.777144 6.239564 21 C 4.689043 8.628717 10.861261 6.112353 7.259493 22 C 6.060377 9.844518 11.674397 6.989786 8.194663 23 C 6.749591 10.109045 11.264697 6.774058 8.244286 24 C 6.283785 9.208957 9.954449 5.600761 7.364254 25 C 4.971587 7.899458 8.997278 4.467666 6.313432 26 C 5.202642 2.364317 3.615052 2.348555 2.872233 27 C 6.351996 3.614043 2.343183 2.638607 3.661518 28 C 7.502218 4.067178 1.343407 4.019805 4.604372 29 C 7.738228 3.611850 2.346847 4.929152 4.933294 30 C 6.830041 2.344242 3.602206 4.779945 4.374148 31 C 5.527652 1.356269 4.054578 3.668434 3.340601 32 H 8.278061 6.185892 6.180699 4.913240 3.114602 33 H 6.214717 2.660759 5.870601 4.673424 2.126148 34 H 4.146269 4.754666 5.716503 0.972072 3.441640 35 H 2.843361 2.357976 6.089106 3.348225 4.013589 36 H 2.443089 7.129091 10.549787 6.052249 6.849050 37 H 4.411445 8.642873 11.384166 6.627351 7.500452 38 H 6.754417 10.701772 12.725907 8.015777 9.050623 39 H 7.106549 9.648452 9.800291 5.768643 7.685602 40 H 4.913992 7.288297 7.977663 3.592771 5.782921 41 H 6.502487 4.497862 2.584180 2.245943 3.927264 42 H 8.762176 4.498407 2.586498 5.968667 5.893120 43 H 7.264990 2.557231 4.498852 5.744075 5.027245 44 H 3.697149 2.322663 6.407236 3.345403 2.051715 45 H 3.622429 3.890769 6.706721 2.571385 2.056593 46 H 4.225130 4.805217 5.411467 2.564166 5.211198 47 H 3.539568 4.577296 6.402701 3.901768 5.932278 48 H 4.648284 3.725638 4.679557 3.268533 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844694 6.685063 0.000000 9 N 9.800623 12.008850 7.607228 0.000000 10 C 1.318834 1.356036 6.146613 10.855202 0.000000 11 C 2.201665 1.318032 5.759859 11.721654 2.082380 12 C 2.439070 3.586825 3.289180 9.913027 3.466703 13 C 3.202039 4.418095 2.955682 9.964666 4.225428 14 C 4.645021 5.818810 2.463785 10.009258 5.716110 15 C 5.693740 6.888560 3.133557 10.287172 6.728303 16 C 4.967970 6.462349 1.301272 8.865904 6.185763 17 C 6.454821 8.095309 2.300781 7.744556 7.708641 18 C 5.732427 7.613913 1.376304 6.844106 7.037336 19 C 8.875117 11.091651 6.465480 1.159261 9.984247 20 C 6.211035 8.284322 2.455642 5.378069 7.506468 21 C 7.213141 9.244994 3.729028 4.819456 8.466425 22 C 7.956887 10.070569 4.867338 3.501111 9.165534 23 C 7.822244 10.031979 5.070936 2.586498 9.002267 24 C 6.908660 9.155210 4.228778 3.502166 8.105219 25 C 6.045298 8.245335 2.849415 4.821269 7.313474 26 C 3.632386 4.166418 4.412013 11.316104 4.266782 27 C 4.012323 4.538961 5.170777 11.532288 4.476999 28 C 4.977537 4.960441 6.513289 12.857291 5.135865 29 C 5.566564 5.072355 7.180493 13.915869 5.588312 30 C 5.295735 4.731806 6.659311 13.745453 5.415155 31 C 4.379658 4.266374 5.336995 12.507552 4.775118 32 H 2.094258 2.144530 6.876232 10.879766 1.077355 33 H 3.224549 2.146541 6.090066 12.472483 3.140075 34 H 3.485816 5.403760 1.970503 8.147479 4.730775 35 H 5.066328 5.870420 3.315026 10.915241 6.009333 36 H 7.341675 8.952924 3.340348 7.705038 8.574161 37 H 7.603970 9.498270 4.074760 5.620175 8.837384 38 H 8.823229 10.887623 5.825355 3.481972 9.999508 39 H 7.091774 9.350364 4.862272 3.484480 8.222588 40 H 5.509821 7.694878 2.492165 5.633037 6.771758 41 H 3.961285 4.908530 4.923700 10.758056 4.542995 42 H 6.478373 5.758541 8.249021 14.924077 6.355005 43 H 6.050917 5.203937 7.413689 14.634340 6.075015 44 H 3.282401 3.901273 3.764702 10.637461 4.106548 45 H 2.613194 4.194676 2.693785 8.933703 3.810655 46 H 5.622789 7.070271 2.925490 9.532103 6.709258 47 H 6.653956 7.842346 3.442643 10.483790 7.719864 48 H 5.885562 6.796038 4.133422 11.228541 6.765426 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436321 1.547783 0.000000 14 C 4.696378 2.529180 1.560433 0.000000 15 C 5.865366 3.896805 2.549785 1.529047 0.000000 16 C 5.366269 2.891885 2.504234 1.499542 2.477739 17 C 7.055542 4.643950 4.773095 3.903977 4.683675 18 C 6.702914 4.263230 4.239919 3.656830 4.326620 19 C 10.730918 8.838400 8.884827 8.882444 9.191972 20 C 7.543679 5.242796 5.251824 4.913120 5.438533 21 C 8.526953 6.306702 6.508807 6.130936 6.726414 22 C 9.481638 7.379012 7.568502 7.321338 7.830202 23 C 9.563764 7.550174 7.588018 7.508986 7.869131 24 C 8.701077 6.691078 6.546023 6.559000 6.807592 25 C 7.655411 5.490874 5.291803 5.200809 5.507398 26 C 3.285399 2.527529 1.516868 2.516052 3.004688 27 C 4.012964 3.634663 2.525448 3.555498 3.569370 28 C 4.594269 4.770252 3.793312 4.696534 4.573528 29 C 4.610227 5.105790 4.333937 5.072115 5.081787 30 C 3.982734 4.384468 3.832074 4.406081 4.702693 31 C 3.267995 3.082676 2.547075 3.133268 3.707958 32 H 3.122398 4.452602 5.121445 6.637240 7.566274 33 H 1.077265 2.825045 3.696279 4.708096 5.894013 34 H 4.693615 2.632549 1.919702 2.485203 3.015893 35 H 4.637691 2.754618 2.157690 1.089726 2.154199 36 H 7.921187 5.584530 5.822965 4.937065 5.689270 37 H 8.699764 6.482639 6.813168 6.306004 7.011219 38 H 10.306121 8.250292 8.534658 8.253743 8.806867 39 H 9.007030 7.137814 6.876285 7.026588 7.142708 40 H 7.115800 4.987096 4.558913 4.567108 4.734402 41 H 4.517770 3.892139 2.721474 3.781401 3.656761 42 H 5.433604 6.152779 5.413272 6.115520 6.038227 43 H 4.441312 5.042812 4.676274 5.094426 5.453787 44 H 2.642315 1.086435 2.182589 2.664606 4.135037 45 H 3.274047 1.087406 2.157156 2.844981 4.211321 46 H 6.178743 4.173372 2.770779 2.157402 1.088295 47 H 6.753102 4.686827 3.498804 2.163998 1.088418 48 H 5.816561 4.236164 2.804843 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716244 6.598630 5.684846 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713986 3.015916 2.496426 3.708662 1.398727 22 C 5.964502 4.393018 3.763986 2.446815 2.417086 23 C 6.305802 5.195764 4.257615 1.427237 2.791573 24 C 5.520896 4.937780 3.753298 2.446975 2.417452 25 C 4.140233 3.760636 2.478906 3.709735 1.398107 26 C 3.835226 6.192159 5.724316 10.263399 6.737371 27 C 4.829023 7.189599 6.533416 10.541567 7.367421 28 C 6.072252 8.468128 7.877777 11.884947 8.743556 29 C 6.522444 8.910945 8.509077 12.905195 9.520547 30 C 5.828072 8.133087 7.910505 12.686973 9.048360 31 C 4.498945 6.780096 6.559992 11.430307 7.715593 32 H 7.054993 8.491481 7.722536 10.091742 8.026197 33 H 5.476281 7.188340 7.020934 11.444627 8.013696 34 H 2.477795 4.222188 3.211609 7.092533 3.809381 35 H 2.117408 4.259054 4.326420 9.774867 5.691087 36 H 3.478919 1.076091 2.207045 6.598470 2.933860 37 H 4.824919 2.719836 2.721745 4.570932 2.155494 38 H 6.851601 5.051570 4.634997 2.666802 3.396735 39 H 6.157435 5.875396 4.619372 2.667672 3.397083 40 H 3.755496 4.031168 2.676361 4.581131 2.144024 41 H 4.849689 7.105758 6.273065 9.809493 6.926045 42 H 7.579714 9.970712 9.581138 13.927788 10.589091 43 H 6.472936 8.681428 8.600558 13.558819 9.809220 44 H 3.045688 4.663139 4.600428 9.538719 5.745203 45 H 2.629414 3.927500 3.453220 7.856576 4.313500 46 H 2.745254 4.784267 4.142018 8.473429 5.015581 47 H 2.699374 4.527257 4.395819 9.380041 5.560163 48 H 3.427710 5.714064 5.375582 10.150979 6.475620 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015898 9.055256 9.003813 7.891239 6.680188 27 C 8.708969 9.622353 9.375597 8.147234 7.054315 28 C 10.085904 11.003934 10.739457 9.492784 8.420480 29 C 10.820836 11.835721 11.699295 10.512296 9.362632 30 C 10.278478 11.387184 11.411156 10.322182 9.090539 31 C 8.922155 10.050143 10.129324 9.089889 7.830312 32 H 8.945899 9.509446 9.230372 8.339625 7.699786 33 H 8.978985 10.029812 10.218237 9.385298 8.257479 34 H 5.153445 6.031256 5.848691 4.709245 3.525531 35 H 6.801673 8.063662 8.378198 7.512119 6.140205 36 H 2.910892 4.235715 5.266985 5.287549 4.292787 37 H 1.080678 2.126283 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862539 3.399314 2.150517 1.080279 2.141602 40 H 3.385980 3.861934 3.384332 2.136881 1.079676 41 H 8.290044 9.091642 8.712543 7.427749 6.432358 42 H 11.895504 12.901761 12.739630 11.533222 10.403171 43 H 10.988154 12.147115 12.256040 11.217137 9.955632 44 H 6.706028 7.876845 8.209136 7.450307 6.202404 45 H 5.305781 6.352947 6.569288 5.800850 4.634893 46 H 6.365117 7.340205 7.212986 6.060406 4.840736 47 H 6.750591 7.895008 8.042808 7.080905 5.780447 48 H 7.781868 8.869195 8.853048 7.736125 6.466558 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385750 1.380328 32 H 5.149627 5.149239 5.730197 6.281033 6.275896 33 H 3.380917 4.288222 4.715992 4.429874 3.545409 34 H 3.182047 3.591197 4.972926 5.854771 5.615181 35 H 2.708617 3.937672 4.875912 4.948123 4.036924 36 H 7.235126 8.258235 9.529974 9.937613 9.111293 37 H 8.323977 9.154068 10.513223 11.133258 10.468548 38 H 10.034898 10.648833 12.031276 12.830899 12.334171 39 H 8.109412 8.183266 9.480728 10.594547 10.544422 40 H 5.853450 6.107330 7.455480 8.452935 8.277100 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896232 4.194360 5.172795 5.233394 4.260441 45 H 3.444035 4.433392 5.669203 6.124977 5.452127 46 H 3.360008 3.612955 4.718069 5.485965 5.324537 47 H 3.996495 4.612451 5.524011 5.913600 5.448414 48 H 2.664219 3.039705 3.796371 4.215551 3.950415 31 32 33 34 35 31 C 0.000000 32 H 5.733489 0.000000 33 H 2.923002 4.152119 0.000000 34 H 4.416674 5.373889 5.236182 0.000000 35 H 2.802294 7.008361 4.401451 3.493622 0.000000 36 H 7.761622 9.337847 8.024348 5.258278 5.199081 37 H 9.094261 9.389597 9.049100 5.699752 6.827042 38 H 10.982661 10.326554 10.833213 7.060539 8.936075 39 H 9.384655 8.349673 9.759208 4.970037 8.039361 40 H 7.073614 7.171918 7.730743 2.701248 5.585704 41 H 3.358152 5.069558 4.986164 3.153179 4.414158 42 H 3.376682 6.966404 5.203450 6.903963 5.945639 43 H 2.129215 6.955975 3.776898 6.532769 4.528225 44 H 2.969387 5.152374 2.546134 3.532452 2.452459 45 H 4.131318 4.677434 3.708984 2.391557 3.254601 46 H 4.352979 7.437638 6.384547 2.558635 3.053945 47 H 4.501067 8.581891 6.690655 3.844826 2.509810 48 H 3.199780 7.601570 5.768430 3.657275 2.478303 36 37 38 39 40 36 H 0.000000 37 H 2.266501 0.000000 38 H 4.687854 2.450184 0.000000 39 H 6.302266 4.943057 4.290438 0.000000 40 H 4.766379 4.285162 4.942097 2.466784 0.000000 41 H 8.179007 8.846155 10.141860 7.359698 5.433509 42 H 10.992785 12.211343 13.901692 11.576833 9.474489 43 H 9.606758 11.093456 13.060325 11.493248 9.188480 44 H 5.523651 6.713980 8.682912 7.990060 5.784139 45 H 4.824675 5.494356 7.201953 6.325372 4.279427 46 H 5.801824 6.805597 8.361148 6.284868 3.967143 47 H 5.430326 6.940099 8.820111 7.494031 5.126203 48 H 6.718584 8.074007 9.858508 7.989517 5.623276 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517984 0.000000 44 H 4.653854 6.242866 4.712688 0.000000 45 H 4.477377 7.181870 6.118685 1.767529 0.000000 46 H 3.373991 6.437838 6.188014 4.650859 4.329033 47 H 4.722756 6.817271 6.074884 4.768518 4.904858 48 H 3.317555 5.104884 4.705944 4.427623 4.775496 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390044 0.0703933 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4047488557 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3649037014 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000026 0.000002 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1304 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3160 436. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000026 0.000004395 0.000001437 2 9 0.000002368 0.000003553 0.000001648 3 9 -0.000001780 -0.000001425 -0.000000791 4 8 -0.000000808 -0.000000933 -0.000000484 5 7 0.000003801 -0.000000953 0.000000327 6 7 0.000003659 -0.000002931 -0.000000495 7 7 0.000005884 -0.000002427 0.000000101 8 7 -0.000001219 0.000000958 0.000000186 9 7 -0.000003229 -0.000006328 -0.000002695 10 6 0.000004866 -0.000003584 -0.000000132 11 6 0.000004951 -0.000000471 0.000000773 12 6 0.000002371 0.000000430 0.000000580 13 6 0.000000382 0.000000660 0.000000274 14 6 -0.000000874 0.000002481 0.000000761 15 6 -0.000002977 0.000002801 0.000000400 16 6 -0.000000737 0.000002378 0.000000664 17 6 -0.000000379 0.000002809 0.000000887 18 6 -0.000000944 0.000001187 0.000000188 19 6 -0.000002998 -0.000004960 -0.000002371 20 6 -0.000001433 -0.000000438 -0.000000406 21 6 -0.000000939 -0.000000430 -0.000000307 22 6 -0.000001278 -0.000001948 -0.000000939 23 6 -0.000002402 -0.000003493 -0.000001611 24 6 -0.000002923 -0.000003580 -0.000001596 25 6 -0.000002466 -0.000002044 -0.000001096 26 6 0.000000289 0.000000896 0.000000379 27 6 -0.000000735 -0.000000371 -0.000000318 28 6 -0.000000744 -0.000000193 -0.000000147 29 6 0.000000293 0.000001219 0.000000471 30 6 0.000001387 0.000002503 0.000001021 31 6 0.000001335 0.000002302 0.000001059 32 1 0.000005151 -0.000005168 -0.000000860 33 1 0.000005347 0.000000775 0.000001233 34 1 -0.000000988 -0.000000929 -0.000000467 35 1 -0.000000026 0.000003842 0.000001288 36 1 -0.000000156 0.000003460 0.000001159 37 1 -0.000000192 0.000000820 0.000000244 38 1 -0.000001013 -0.000001847 -0.000000836 39 1 -0.000003698 -0.000004782 -0.000002284 40 1 -0.000002862 -0.000002096 -0.000001214 41 1 -0.000001579 -0.000001510 -0.000000808 42 1 0.000000260 0.000001338 0.000000515 43 1 0.000002190 0.000003638 0.000001626 44 1 0.000003155 0.000001856 0.000001197 45 1 0.000002401 0.000000011 0.000000422 46 1 -0.000003826 0.000001513 -0.000000166 47 1 -0.000003789 0.000004043 0.000000716 48 1 -0.000003122 0.000002973 0.000000467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006328 RMS 0.000002236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000033 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= -4.14D-11 DEPred=-7.21D-12 R= 5.74D+00 Trust test= 5.74D+00 RLast= 7.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-1.77114215D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052731D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001411 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 -0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 -0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 -0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 -0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 -0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 -0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 -0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 -0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 -0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 -0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 -0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 -0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 -0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85596 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-6.394964D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901837 8.101473 6.704199 2 9 0 -1.704625 11.027359 3.033244 3 9 0 2.317932 9.179452 -0.077768 4 8 0 1.178730 8.316905 4.486450 5 7 0 1.080390 11.284860 4.982751 6 7 0 2.362982 11.070286 5.339857 7 7 0 2.165355 13.019819 4.214711 8 7 0 -0.479052 7.325820 6.511558 9 7 0 3.573584 4.012765 12.031497 10 6 0 2.969489 12.137819 4.858355 11 6 0 0.983813 12.443677 4.310770 12 6 0 0.046623 10.313043 5.239233 13 6 0 0.063801 9.133618 4.237088 14 6 0 -1.256562 8.316966 4.394165 15 6 0 -1.258381 7.086937 3.485865 16 6 0 -1.425891 7.893474 5.822663 17 6 0 -2.170081 7.374658 8.070926 18 6 0 -0.876431 7.028210 7.795197 19 6 0 2.818873 4.523983 11.315289 20 6 0 0.069650 6.386334 8.713028 21 6 0 -0.205978 6.278615 10.080091 22 6 0 0.689053 5.667173 10.935966 23 6 0 1.889058 5.153212 10.434086 24 6 0 2.177843 5.258743 9.070987 25 6 0 1.273014 5.869907 8.223212 26 6 0 0.190200 9.631058 2.809690 27 6 0 1.219921 9.176786 1.992225 28 6 0 1.314266 9.633887 0.690923 29 6 0 0.417211 10.536742 0.151827 30 6 0 -0.612055 11.000288 0.959352 31 6 0 -0.703511 10.541398 2.257952 32 1 0 4.029041 12.287956 4.982864 33 1 0 0.047235 12.817223 3.931579 34 1 0 1.001548 7.861357 5.326691 35 1 0 -2.084777 8.971387 4.123431 36 1 0 -2.727152 7.231292 8.980371 37 1 0 -1.121305 6.686831 10.484321 38 1 0 0.469779 5.590377 11.990856 39 1 0 3.104845 4.860901 8.684476 40 1 0 1.489992 5.946542 7.168343 41 1 0 1.939329 8.473084 2.378996 42 1 0 0.526715 10.869012 -0.869538 43 1 0 -1.338837 11.711824 0.596621 44 1 0 -0.907939 10.830785 5.206128 45 1 0 0.197124 9.919341 6.241630 46 1 0 -0.406003 6.452275 3.720473 47 1 0 -2.172319 6.512827 3.626468 48 1 0 -1.194018 7.384733 2.440858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844588 0.000000 3 F 8.625724 5.410557 0.000000 4 O 4.649285 4.215698 4.782662 0.000000 5 N 5.381029 3.409280 5.618995 3.010771 0.000000 6 N 6.196257 4.676295 5.738287 3.116386 1.348558 7 N 7.487598 4.510267 5.761691 4.812970 2.185662 8 N 2.551202 5.225139 7.394477 2.798491 4.521405 9 N 9.328918 12.571100 13.225188 9.010476 10.429966 10 C 7.360143 5.139212 5.791526 4.236097 2.076466 11 C 6.299327 3.296321 5.629770 4.135107 1.343035 12 C 3.966180 2.905771 5.891891 2.415143 1.441834 13 C 3.993366 2.857066 4.868387 1.404375 2.493453 14 C 2.844227 3.065794 5.789566 2.437040 3.823110 15 C 3.753386 3.991356 5.465172 2.907490 5.033197 16 C 1.731700 4.204734 7.105283 2.957839 4.299814 17 C 1.712212 6.239961 9.476326 4.995081 5.949123 18 C 2.538590 6.273380 8.764438 4.102710 5.464254 19 C 8.172338 11.460724 12.317715 7.981815 9.425117 20 C 3.975781 7.546331 9.493913 4.777146 6.239561 21 C 4.689042 8.628706 10.861265 6.112354 7.259484 22 C 6.060376 9.844506 11.674403 6.989787 8.194652 23 C 6.749591 10.109036 11.264707 6.774060 8.244277 24 C 6.283785 9.208954 9.954462 5.600765 7.364249 25 C 4.971586 7.899456 8.997289 4.467670 6.313431 26 C 5.202646 2.364317 3.615052 2.348556 2.872228 27 C 6.351998 3.614043 2.343183 2.638607 3.661515 28 C 7.502220 4.067178 1.343407 4.019805 4.604367 29 C 7.738229 3.611850 2.346847 4.929152 4.933286 30 C 6.830044 2.344243 3.602206 4.779945 4.374139 31 C 5.527656 1.356269 4.054578 3.668434 3.340594 32 H 8.278086 6.185875 6.180670 4.913242 3.114602 33 H 6.214721 2.660758 5.870630 4.673438 2.126148 34 H 4.146276 4.754666 5.716505 0.972072 3.441640 35 H 2.843361 2.357975 6.089106 3.348225 4.013586 36 H 2.443090 7.129095 10.549791 6.052256 6.849070 37 H 4.411443 8.642858 11.384166 6.627350 7.500440 38 H 6.754416 10.701757 12.725911 8.015777 9.050608 39 H 7.106548 9.648452 9.800308 5.768648 7.685599 40 H 4.913992 7.288300 7.977676 3.592778 5.782925 41 H 6.502489 4.497863 2.584180 2.245944 3.927264 42 H 8.762177 4.498407 2.586498 5.968667 5.893113 43 H 7.264993 2.557231 4.498852 5.744075 5.027236 44 H 3.697160 2.322665 6.407239 3.345403 2.051715 45 H 3.622454 3.890770 6.706717 2.571384 2.056594 46 H 4.225123 4.805215 5.411465 2.564165 5.211198 47 H 3.539551 4.577297 6.402703 3.901768 5.932277 48 H 4.648273 3.725636 4.679560 3.268535 5.181229 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844694 6.685059 0.000000 9 N 9.800622 12.008841 7.607228 0.000000 10 C 1.318834 1.356036 6.146613 10.855201 0.000000 11 C 2.201665 1.318032 5.759852 11.721638 2.082381 12 C 2.439070 3.586825 3.289170 9.913012 3.466703 13 C 3.202033 4.418098 2.955678 9.964664 4.225426 14 C 4.645019 5.818810 2.463786 10.009260 5.716109 15 C 5.693735 6.888561 3.133566 10.287188 6.728300 16 C 4.967977 6.462351 1.301272 8.865905 6.185769 17 C 6.454848 8.095322 2.300781 7.744555 7.708664 18 C 5.732439 7.613916 1.376303 6.844105 7.037347 19 C 8.875117 11.091643 6.465481 1.159261 9.984247 20 C 6.211043 8.284320 2.455642 5.378068 7.506474 21 C 7.213147 9.244985 3.729026 4.819455 8.466428 22 C 7.956890 10.070558 4.867337 3.501110 9.165534 23 C 7.822246 10.031972 5.070937 2.586498 9.002269 24 C 6.908664 9.155211 4.228780 3.502166 8.105225 25 C 6.045304 8.245338 2.849418 4.821269 7.313482 26 C 3.632369 4.166417 4.412011 11.316105 4.266771 27 C 4.012303 4.538964 5.170779 11.532295 4.476986 28 C 4.977513 4.960441 6.513290 12.857299 5.135847 29 C 5.566539 5.072348 7.180493 13.915873 5.588289 30 C 5.295713 4.731795 6.659309 13.745452 5.415133 31 C 4.379639 4.266365 5.336992 12.507548 4.775100 32 H 2.094259 2.144530 6.876235 10.879773 1.077355 33 H 3.224549 2.146541 6.090055 12.472461 3.140075 34 H 3.485814 5.403766 1.970504 8.147480 4.730778 35 H 5.066323 5.870414 3.315025 10.915241 6.009328 36 H 7.341708 8.952943 3.340348 7.705035 8.574191 37 H 7.603975 9.498257 4.074757 5.620175 8.837385 38 H 8.823230 10.887608 5.825354 3.481971 9.999506 39 H 7.091777 9.350368 4.862275 3.484480 8.222595 40 H 5.509829 7.694888 2.492170 5.633038 6.771770 41 H 3.961267 4.908538 4.923703 10.758067 4.542988 42 H 6.478347 5.758534 8.249022 14.924083 6.354981 43 H 6.050895 5.203921 7.413686 14.634336 6.074992 44 H 3.282403 3.901271 3.764687 10.637439 4.106548 45 H 2.613199 4.194675 2.693775 8.933682 3.810657 46 H 5.622784 7.070275 2.925504 9.532126 6.709257 47 H 6.653952 7.842346 3.442652 10.483808 7.719862 48 H 5.885553 6.796038 4.133430 11.228560 6.765420 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436327 1.547783 0.000000 14 C 4.696379 2.529180 1.560433 0.000000 15 C 5.865370 3.896805 2.549785 1.529047 0.000000 16 C 5.366269 2.891886 2.504234 1.499542 2.477739 17 C 7.055549 4.643960 4.773100 3.903977 4.683671 18 C 6.702911 4.263227 4.239920 3.656831 4.326625 19 C 10.730903 8.838385 8.884824 8.882447 9.191987 20 C 7.543671 5.242788 5.251823 4.913121 5.438543 21 C 8.526937 6.306689 6.508802 6.130935 6.726422 22 C 9.481619 7.378996 7.568497 7.321337 7.830213 23 C 9.563751 7.550160 7.588015 7.508989 7.869145 24 C 8.701072 6.691068 6.546023 6.559004 6.807608 25 C 7.655409 5.490867 5.291804 5.200813 5.507411 26 C 3.285406 2.527528 1.516868 2.516052 3.004687 27 C 4.012976 3.634662 2.525448 3.555499 3.569370 28 C 4.594280 4.770251 3.793312 4.696535 4.573528 29 C 4.610233 5.105789 4.333937 5.072115 5.081787 30 C 3.982734 4.384467 3.832074 4.406081 4.702693 31 C 3.267995 3.082675 2.547075 3.133268 3.707958 32 H 3.122399 4.452602 5.121441 6.637238 7.566269 33 H 1.077265 2.825045 3.696289 4.708097 5.894019 34 H 4.693620 2.632546 1.919702 2.485206 3.015899 35 H 4.637687 2.754618 2.157690 1.089726 2.154199 36 H 7.921199 5.584543 5.822971 4.937065 5.689264 37 H 8.699743 6.482624 6.813161 6.306000 7.011225 38 H 10.306098 8.250275 8.534652 8.253741 8.806878 39 H 9.007029 7.137806 6.876287 7.026594 7.142726 40 H 7.115806 4.987094 4.558918 4.567114 4.734417 41 H 4.517784 3.892139 2.721474 3.781402 3.656762 42 H 5.433609 6.152778 5.413272 6.115520 6.038227 43 H 4.441308 5.042811 4.676275 5.094426 5.453786 44 H 2.642312 1.086435 2.182589 2.664603 4.135035 45 H 3.274045 1.087406 2.157157 2.844984 4.211324 46 H 6.178748 4.173371 2.770777 2.157402 1.088295 47 H 6.753104 4.686827 3.498804 2.163998 1.088418 48 H 5.816565 4.236165 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222943 1.367327 0.000000 19 C 7.716245 6.598628 5.684846 0.000000 20 C 3.586408 2.530903 1.466113 4.218808 0.000000 21 C 4.713984 3.015916 2.496425 3.708662 1.398726 22 C 5.964501 4.393018 3.763986 2.446814 2.417086 23 C 6.305802 5.195763 4.257614 1.427237 2.791572 24 C 5.520898 4.937779 3.753298 2.446974 2.417452 25 C 4.140235 3.760634 2.478907 3.709735 1.398107 26 C 3.835226 6.192162 5.724317 10.263399 6.737371 27 C 4.829024 7.189602 6.533418 10.541573 7.367424 28 C 6.072253 8.468130 7.877780 11.884953 8.743560 29 C 6.522444 8.910947 8.509078 12.905198 9.520549 30 C 5.828072 8.133089 7.910504 12.686971 9.048358 31 C 4.498945 6.780099 6.559991 11.430303 7.715591 32 H 7.055000 8.491510 7.722551 10.091750 8.026210 33 H 5.476277 7.188338 7.020924 11.444605 8.013681 34 H 2.477798 4.222195 3.211613 7.092534 3.809383 35 H 2.117408 4.259054 4.326419 9.774866 5.691085 36 H 3.478919 1.076091 2.207045 6.598467 2.933859 37 H 4.824916 2.719837 2.721744 4.570932 2.155493 38 H 6.851599 5.051570 4.634997 2.666802 3.396734 39 H 6.157438 5.875394 4.619372 2.667672 3.397083 40 H 3.755499 4.031166 2.676361 4.581131 2.144024 41 H 4.849691 7.105762 6.273069 9.809502 6.926051 42 H 7.579714 9.970713 9.581139 13.927793 10.589093 43 H 6.472936 8.681430 8.600556 13.558816 9.809218 44 H 3.045684 4.663141 4.600418 9.538697 5.745187 45 H 2.629420 3.927517 3.453220 7.856556 4.313490 46 H 2.745256 4.784266 4.142026 8.473451 5.015595 47 H 2.699373 4.527247 4.395822 9.380057 5.560172 48 H 3.427709 5.714059 5.375586 10.150996 6.475629 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398588 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015895 9.055253 9.003812 7.891243 6.680192 27 C 8.708970 9.622355 9.375602 8.147242 7.054322 28 C 10.085904 11.003936 10.739462 9.492793 8.420488 29 C 10.820833 11.835719 11.699298 10.512303 9.362639 30 C 10.278472 11.387178 11.411155 10.322185 9.090542 31 C 8.922148 10.050136 10.129320 9.089890 7.830313 32 H 8.945910 9.509454 9.230381 8.339636 7.699799 33 H 8.978960 10.029785 10.218217 9.385288 8.257472 34 H 5.153445 6.031256 5.848692 4.709248 3.525535 35 H 6.801669 8.063659 8.378197 7.512121 6.140207 36 H 2.910893 4.235715 5.266982 5.287546 4.292784 37 H 1.080678 2.126284 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862539 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861934 3.384332 2.136881 1.079676 41 H 8.290048 9.091648 8.712551 7.427760 6.432368 42 H 11.895502 12.901760 12.739634 11.533230 10.403178 43 H 10.988146 12.147107 12.256036 11.217138 9.955635 44 H 6.706006 7.876822 8.209115 7.450292 6.202392 45 H 5.305767 6.352930 6.569270 5.800835 4.634881 46 H 6.365132 7.340223 7.213007 6.060427 4.840755 47 H 6.750600 7.895020 8.042823 7.080920 5.780460 48 H 7.781877 8.869207 8.853064 7.736142 6.466573 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385750 1.380329 32 H 5.149611 5.149219 5.730169 6.281002 6.275867 33 H 3.380935 4.288247 4.716019 4.429898 3.545426 34 H 3.182047 3.591199 4.972927 5.854772 5.615182 35 H 2.708617 3.937672 4.875912 4.948123 4.036923 36 H 7.235131 8.258239 9.529977 9.937615 9.111296 37 H 8.323970 9.154065 10.513220 11.133251 10.468538 38 H 10.034893 10.648834 12.031276 12.830896 12.334163 39 H 8.109418 8.183277 9.480741 10.594557 10.544428 40 H 5.853458 6.107341 7.455492 8.452946 8.277108 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371301 2.159251 1.079847 44 H 2.896235 4.194362 5.172798 5.233397 4.260445 45 H 3.444034 4.433390 5.669201 6.124976 5.452127 46 H 3.360006 3.612953 4.718066 5.485962 5.324535 47 H 3.996496 4.612452 5.524012 5.913601 5.448416 48 H 2.664220 3.039708 3.796373 4.215552 3.950415 31 32 33 34 35 31 C 0.000000 32 H 5.733468 0.000000 33 H 2.923016 4.152120 0.000000 34 H 4.416674 5.373892 5.236188 0.000000 35 H 2.802293 7.008354 4.401447 3.493624 0.000000 36 H 7.761626 9.337883 8.024347 5.258285 5.199080 37 H 9.094250 9.389606 9.049067 5.699751 6.827034 38 H 10.982651 10.326561 10.833180 7.060539 8.936070 39 H 9.384659 8.349684 9.759204 4.970041 8.039366 40 H 7.073620 7.171933 7.730747 2.701254 5.585709 41 H 3.358152 5.069544 4.986189 3.153181 4.414158 42 H 3.376682 6.966369 5.203475 6.903964 5.945639 43 H 2.129215 6.955945 3.776910 6.532770 4.528224 44 H 2.969390 5.152375 2.546128 3.532448 2.452457 45 H 4.131318 4.677437 3.708979 2.391550 3.254606 46 H 4.352977 7.437635 6.384555 2.558642 3.053945 47 H 4.501068 8.581887 6.690659 3.844831 2.509811 48 H 3.199779 7.601561 5.768440 3.657283 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266506 0.000000 38 H 4.687855 2.450184 0.000000 39 H 6.302261 4.943057 4.290438 0.000000 40 H 4.766375 4.285162 4.942096 2.466784 0.000000 41 H 8.179012 8.846156 10.141865 7.359712 5.433522 42 H 10.992787 12.211336 13.901689 11.576845 9.474500 43 H 9.606761 11.093444 13.060314 11.493253 9.188487 44 H 5.523658 6.713956 8.682886 7.990047 5.784133 45 H 4.824697 5.494343 7.201935 6.325358 4.279420 46 H 5.801821 6.805609 8.361166 6.284890 3.967161 47 H 5.430314 6.940105 8.820123 7.494048 5.126215 48 H 6.718577 8.074011 9.858519 7.989538 5.623293 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653856 6.242870 4.712692 0.000000 45 H 4.477375 7.181868 6.118685 1.767529 0.000000 46 H 3.373990 6.437836 6.188012 4.650856 4.329035 47 H 4.722758 6.817272 6.074886 4.768516 4.904862 48 H 3.317559 5.104884 4.705943 4.427622 4.775498 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390045 0.0703933 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4047748425 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3649296887 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000027 -0.000005 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2368. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2941 2489. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2368. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3328 2861. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000017 0.000004222 0.000001485 2 9 0.000002425 0.000003505 0.000001627 3 9 -0.000001738 -0.000001440 -0.000000813 4 8 -0.000000720 -0.000000994 -0.000000478 5 7 0.000003605 -0.000000910 0.000000346 6 7 0.000003486 -0.000002789 -0.000000155 7 7 0.000005801 -0.000002189 0.000000398 8 7 -0.000001199 0.000000852 -0.000000029 9 7 -0.000003243 -0.000006316 -0.000002742 10 6 0.000004944 -0.000003656 -0.000000621 11 6 0.000005112 -0.000000843 0.000000599 12 6 0.000002534 0.000000526 0.000000611 13 6 0.000000154 0.000000783 0.000000283 14 6 -0.000000793 0.000002573 0.000000679 15 6 -0.000003062 0.000002765 0.000000408 16 6 -0.000000680 0.000002518 0.000000734 17 6 -0.000000357 0.000003051 0.000000987 18 6 -0.000001064 0.000001086 0.000000227 19 6 -0.000002825 -0.000005077 -0.000002163 20 6 -0.000001498 -0.000000467 -0.000000441 21 6 -0.000000973 -0.000000382 -0.000000275 22 6 -0.000001505 -0.000001902 -0.000000868 23 6 -0.000002384 -0.000003504 -0.000001600 24 6 -0.000002892 -0.000003528 -0.000001810 25 6 -0.000002430 -0.000002047 -0.000001171 26 6 0.000000291 0.000000856 0.000000331 27 6 -0.000000815 -0.000000385 -0.000000183 28 6 -0.000000727 -0.000000175 -0.000000248 29 6 0.000000271 0.000001238 0.000000478 30 6 0.000001301 0.000002499 0.000001181 31 6 0.000001374 0.000002297 0.000000990 32 1 0.000005165 -0.000005168 -0.000000820 33 1 0.000005453 0.000000832 0.000001228 34 1 -0.000001025 -0.000000920 -0.000000501 35 1 0.000000010 0.000003768 0.000001307 36 1 -0.000000118 0.000003498 0.000001164 37 1 -0.000000177 0.000000777 0.000000232 38 1 -0.000001019 -0.000001873 -0.000000812 39 1 -0.000003651 -0.000004778 -0.000002285 40 1 -0.000002848 -0.000002069 -0.000001223 41 1 -0.000001560 -0.000001522 -0.000000781 42 1 0.000000277 0.000001336 0.000000490 43 1 0.000002192 0.000003632 0.000001627 44 1 0.000003229 0.000001833 0.000001196 45 1 0.000002353 -0.000000014 0.000000411 46 1 -0.000003804 0.000001495 -0.000000170 47 1 -0.000003760 0.000004061 0.000000707 48 1 -0.000003093 0.000002944 0.000000463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006316 RMS 0.000002236 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 0.000000037 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= 2.23D-11 DEPred=-6.39D-12 R=-3.48D+00 Trust test=-3.48D+00 RLast= 6.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-2.98468366D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052727D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002477 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65389 R6 1.83695 -0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 -0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 -0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 -0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05306 R20 2.05490 -0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 -0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 -0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 -0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 -0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 -0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 -0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85596 -0.00000 0.00000 0.00000 0.00000 1.85596 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12652 -0.00000 0.00000 -0.00000 -0.00000 2.12652 A5 2.23828 0.00000 0.00000 0.00000 0.00000 2.23828 A6 1.78433 0.00000 0.00000 0.00000 0.00000 1.78433 A7 1.78512 -0.00000 0.00000 -0.00000 -0.00000 1.78512 A8 1.95843 0.00000 0.00000 0.00000 0.00000 1.95843 A9 2.01205 -0.00000 0.00000 -0.00000 -0.00000 2.01205 A10 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A11 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A12 1.92748 0.00000 0.00000 0.00000 0.00000 1.92748 A13 2.13866 0.00000 0.00000 0.00000 0.00000 2.13866 A14 2.21698 -0.00000 0.00000 -0.00000 -0.00000 2.21698 A15 1.97194 -0.00000 0.00000 -0.00000 -0.00000 1.97194 A16 1.87898 0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.88470 -0.00000 0.00000 -0.00000 -0.00000 1.88470 A18 1.93174 -0.00000 0.00000 0.00000 0.00000 1.93174 A19 1.89592 0.00000 0.00000 -0.00000 -0.00000 1.89592 A20 1.89888 -0.00000 0.00000 0.00000 0.00000 1.89888 A21 1.91452 0.00000 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-0.01043 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D103 -0.00195 -0.00000 0.00000 0.00000 0.00000 -0.00195 D104 3.13706 -0.00000 0.00000 0.00000 0.00000 3.13706 D105 0.02911 0.00000 0.00000 0.00000 0.00000 0.02911 D106 -3.13400 0.00000 0.00000 0.00000 0.00000 -3.13400 D107 -3.11849 -0.00000 0.00000 -0.00000 -0.00000 -3.11849 D108 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D109 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D110 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D111 0.00276 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D112 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D113 -3.13831 0.00000 0.00000 -0.00000 -0.00000 -3.13831 D114 -0.00169 0.00000 0.00000 -0.00000 -0.00000 -0.00169 D115 0.00455 0.00000 0.00000 -0.00000 -0.00000 0.00455 D116 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D117 -0.00481 -0.00000 0.00000 -0.00000 -0.00000 -0.00481 D118 3.13356 0.00000 0.00000 0.00000 0.00000 3.13356 D119 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12212 0.00000 0.00000 0.00000 0.00000 3.12212 D122 0.00185 -0.00000 0.00000 0.00000 0.00000 0.00185 D123 -0.01631 0.00000 0.00000 -0.00000 -0.00000 -0.01631 D124 -3.13658 -0.00000 0.00000 0.00000 0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.472171D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901833 8.101495 6.704212 2 9 0 -1.704633 11.027357 3.033232 3 9 0 2.317929 9.179435 -0.077765 4 8 0 1.178728 8.316921 4.486458 5 7 0 1.080389 11.284869 4.982751 6 7 0 2.362972 11.070300 5.339892 7 7 0 2.165376 13.019809 4.214698 8 7 0 -0.479054 7.325827 6.511562 9 7 0 3.573587 4.012741 12.031479 10 6 0 2.969494 12.137820 4.858378 11 6 0 0.983831 12.443671 4.310742 12 6 0 0.046614 10.313059 5.239229 13 6 0 0.063796 9.133629 4.237090 14 6 0 -1.256564 8.316974 4.394171 15 6 0 -1.258379 7.086940 3.485876 16 6 0 -1.425891 7.893486 5.822671 17 6 0 -2.170075 7.374678 8.070937 18 6 0 -0.876429 7.028220 7.795203 19 6 0 2.818875 4.523965 11.315277 20 6 0 0.069651 6.386336 8.713029 21 6 0 -0.205990 6.278579 10.080087 22 6 0 0.689041 5.667131 10.935957 23 6 0 1.889060 5.153201 10.434078 24 6 0 2.177858 5.258768 9.070985 25 6 0 1.273029 5.869938 8.223214 26 6 0 0.190195 9.631059 2.809689 27 6 0 1.219917 9.176783 1.992228 28 6 0 1.314262 9.633874 0.690922 29 6 0 0.417205 10.536722 0.151819 30 6 0 -0.612062 11.000273 0.959340 31 6 0 -0.703517 10.541393 2.257943 32 1 0 4.029043 12.287957 4.982909 33 1 0 0.047264 12.817213 3.931521 34 1 0 1.001544 7.861372 5.326699 35 1 0 -2.084781 8.971390 4.123434 36 1 0 -2.727144 7.231318 8.980384 37 1 0 -1.121328 6.686769 10.484318 38 1 0 0.469756 5.590306 11.990843 39 1 0 3.104870 4.860950 8.684474 40 1 0 1.490017 5.946601 7.168350 41 1 0 1.939327 8.473085 2.379005 42 1 0 0.526709 10.868984 -0.869549 43 1 0 -1.338846 11.711804 0.596603 44 1 0 -0.907945 10.830806 5.206113 45 1 0 0.197105 9.919363 6.241629 46 1 0 -0.405999 6.452282 3.720489 47 1 0 -2.172315 6.512829 3.626483 48 1 0 -1.194016 7.384731 2.440868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844590 0.000000 3 F 8.625722 5.410557 0.000000 4 O 4.649281 4.215697 4.782661 0.000000 5 N 5.381021 3.409294 5.619002 3.010763 0.000000 6 N 6.196236 4.676316 5.738328 3.116389 1.348558 7 N 7.487597 4.510288 5.761683 4.812950 2.185662 8 N 2.551202 5.225146 7.394471 2.798491 4.521409 9 N 9.328920 12.571114 13.225173 9.010475 10.429979 10 C 7.360129 5.139236 5.791553 4.236088 2.076466 11 C 6.299332 3.296334 5.629747 4.135086 1.343035 12 C 3.966173 2.905772 5.891893 2.415143 1.441834 13 C 3.993362 2.857066 4.868387 1.404376 2.493452 14 C 2.844228 3.065795 5.789564 2.437040 3.823111 15 C 3.753391 3.991355 5.465167 2.907491 5.033197 16 C 1.731700 4.204737 7.105280 2.957838 4.299812 17 C 1.712212 6.239967 9.476322 4.995077 5.949118 18 C 2.538591 6.273388 8.764433 4.102708 5.464256 19 C 8.172340 11.460738 12.317701 7.981814 9.425129 20 C 3.975781 7.546341 9.493905 4.777145 6.239567 21 C 4.689043 8.628731 10.861266 6.112362 7.259514 22 C 6.060377 9.844530 11.674401 6.989794 8.194682 23 C 6.749592 10.109049 11.264694 6.774059 8.244288 24 C 6.283786 9.208953 9.954440 5.600754 7.364237 25 C 4.971587 7.899453 8.997269 4.467657 6.313414 26 C 5.202645 2.364317 3.615052 2.348555 2.872235 27 C 6.351997 3.614043 2.343183 2.638606 3.661519 28 C 7.502219 4.067178 1.343407 4.019804 4.604375 29 C 7.738229 3.611850 2.346847 4.929151 4.933299 30 C 6.830045 2.344242 3.602206 4.779945 4.374154 31 C 5.527657 1.356269 4.054578 3.668433 3.340606 32 H 8.278067 6.185903 6.180716 4.913236 3.114602 33 H 6.214739 2.660761 5.870582 4.673414 2.126149 34 H 4.146270 4.754666 5.716502 0.972072 3.441635 35 H 2.843361 2.357977 6.089107 3.348225 4.013591 36 H 2.443089 7.129100 10.549786 6.052251 6.849063 37 H 4.411445 8.642895 11.384176 6.627366 7.500488 38 H 6.754416 10.701789 12.725914 8.015788 9.050651 39 H 7.106549 9.648442 9.800276 5.768630 7.685572 40 H 4.913994 7.288283 7.977646 3.592751 5.782884 41 H 6.502486 4.497862 2.584180 2.245942 3.927264 42 H 8.762177 4.498407 2.586498 5.968666 5.893126 43 H 7.264995 2.557231 4.498852 5.744074 5.027252 44 H 3.697165 2.322661 6.407235 3.345404 2.051715 45 H 3.622436 3.890768 6.706723 2.571387 2.056593 46 H 4.225126 4.805215 5.411458 2.564166 5.211195 47 H 3.539559 4.577297 6.402697 3.901769 5.932278 48 H 4.648278 3.725635 4.679555 3.268537 5.181232 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844687 6.685060 0.000000 9 N 9.800615 12.008846 7.607228 0.000000 10 C 1.318834 1.356036 6.146607 10.855193 0.000000 11 C 2.201665 1.318032 5.759859 11.721656 2.082380 12 C 2.439070 3.586825 3.289181 9.913033 3.466702 13 C 3.202042 4.418092 2.955682 9.964669 4.225428 14 C 4.645022 5.818810 2.463786 10.009259 5.716110 15 C 5.693743 6.888557 3.133558 10.287173 6.728303 16 C 4.967968 6.462350 1.301272 8.865905 6.185761 17 C 6.454823 8.095321 2.300780 7.744557 7.708646 18 C 5.732424 7.613917 1.376304 6.844106 7.037335 19 C 8.875110 11.091648 6.465481 1.159261 9.984238 20 C 6.211030 8.284324 2.455642 5.378069 7.506464 21 C 7.213155 9.245017 3.729030 4.819456 8.466442 22 C 7.956898 10.070589 4.867339 3.501111 9.165547 23 C 7.822237 10.031977 5.070937 2.586498 9.002260 24 C 6.908634 9.155186 4.228777 3.502166 8.105190 25 C 6.045270 8.245310 2.849414 4.821269 7.313444 26 C 3.632396 4.166416 4.412012 11.316106 4.266788 27 C 4.012335 4.538956 5.170776 11.532287 4.477006 28 C 4.977552 4.960439 6.513287 12.857290 5.135876 29 C 5.566580 5.072358 7.180492 13.915869 5.588327 30 C 5.295750 4.731813 6.659310 13.745455 5.415169 31 C 4.379669 4.266379 5.336995 12.507554 4.775128 32 H 2.094258 2.144530 6.876223 10.879751 1.077355 33 H 3.224549 2.146541 6.090069 12.472490 3.140075 34 H 3.485811 5.403751 1.970502 8.147481 4.730768 35 H 5.066330 5.870423 3.315026 10.915242 6.009336 36 H 7.341679 8.952941 3.340348 7.705039 8.574169 37 H 7.603999 9.498313 4.074764 5.620175 8.837419 38 H 8.823250 10.887657 5.825357 3.481972 9.999534 39 H 7.091732 9.350322 4.862270 3.484480 8.222540 40 H 5.509773 7.694832 2.492163 5.633037 6.771707 41 H 3.961294 4.908521 4.923697 10.758054 4.542997 42 H 6.478391 5.758546 8.249020 14.924077 6.355021 43 H 6.050932 5.203947 7.413689 14.634342 6.075032 44 H 3.282400 3.901274 3.764708 10.637470 4.106548 45 H 2.613191 4.194676 2.693786 8.933710 3.810653 46 H 5.622789 7.070264 2.925493 9.532105 6.709254 47 H 6.653957 7.842344 3.442642 10.483787 7.719864 48 H 5.885569 6.796036 4.133424 11.228543 6.765429 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436316 1.547783 0.000000 14 C 4.696377 2.529180 1.560433 0.000000 15 C 5.865362 3.896806 2.549785 1.529047 0.000000 16 C 5.366272 2.891887 2.504234 1.499542 2.477738 17 C 7.055557 4.643961 4.773099 3.903977 4.683670 18 C 6.702921 4.263237 4.239922 3.656831 4.326619 19 C 10.730920 8.838405 8.884829 8.882445 9.191972 20 C 7.543685 5.242803 5.251827 4.913120 5.438533 21 C 8.526980 6.306723 6.508817 6.130938 6.726409 22 C 9.481660 7.379030 7.568511 7.321340 7.830198 23 C 9.563768 7.550180 7.588021 7.508987 7.869131 24 C 8.701060 6.691070 6.546017 6.558999 6.807597 25 C 7.655393 5.490864 5.291796 5.200807 5.507403 26 C 3.285393 2.527529 1.516868 2.516051 3.004686 27 C 4.012955 3.634663 2.525448 3.555497 3.569367 28 C 4.594262 4.770253 3.793312 4.696533 4.573524 29 C 4.610223 5.105791 4.333937 5.072113 5.081783 30 C 3.982734 4.384469 3.832074 4.406080 4.702689 31 C 3.267994 3.082676 2.547075 3.133268 3.707956 32 H 3.122398 4.452602 5.121447 6.637240 7.566275 33 H 1.077265 2.825046 3.696273 4.708095 5.894007 34 H 4.693608 2.632549 1.919702 2.485203 3.015895 35 H 4.637694 2.754618 2.157689 1.089726 2.154199 36 H 7.921207 5.584542 5.822969 4.937065 5.689265 37 H 8.699808 6.482671 6.813185 6.306009 7.011213 38 H 10.306155 8.250318 8.534671 8.253746 8.806862 39 H 9.006997 7.137797 6.876273 7.026586 7.142716 40 H 7.115762 4.987071 4.558896 4.567105 4.734413 41 H 4.517758 3.892139 2.721473 3.781400 3.656759 42 H 5.433600 6.152781 5.413272 6.115519 6.038222 43 H 4.441316 5.042813 4.676274 5.094425 5.453783 44 H 2.642317 1.086435 2.182589 2.664608 4.135039 45 H 3.274049 1.087406 2.157156 2.844979 4.211321 46 H 6.178736 4.173372 2.770777 2.157402 1.088295 47 H 6.753100 4.686827 3.498804 2.163998 1.088418 48 H 5.816556 4.236165 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598630 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713987 3.015915 2.496426 3.708662 1.398727 22 C 5.964503 4.393017 3.763987 2.446815 2.417087 23 C 6.305802 5.195765 4.257615 1.427237 2.791573 24 C 5.520896 4.937782 3.753298 2.446974 2.417452 25 C 4.140232 3.760637 2.478907 3.709735 1.398107 26 C 3.835226 6.192162 5.724318 10.263401 6.737373 27 C 4.829021 7.189599 6.533415 10.541566 7.367420 28 C 6.072251 8.468128 7.877777 11.884946 8.743555 29 C 6.522443 8.910947 8.509078 12.905195 9.520548 30 C 5.828073 8.133091 7.910507 12.686975 9.048362 31 C 4.498946 6.780101 6.559995 11.430310 7.715596 32 H 7.054990 8.491484 7.722531 10.091727 8.026189 33 H 5.476287 7.188362 7.020946 11.444634 8.013707 34 H 2.477794 4.222189 3.211610 7.092534 3.809382 35 H 2.117408 4.259055 4.326421 9.774868 5.691087 36 H 3.478919 1.076091 2.207046 6.598471 2.933861 37 H 4.824922 2.719833 2.721746 4.570932 2.155494 38 H 6.851603 5.051569 4.634997 2.666802 3.396735 39 H 6.157434 5.875398 4.619372 2.667672 3.397083 40 H 3.755494 4.031171 2.676361 4.581131 2.144025 41 H 4.849687 7.105757 6.273063 9.809491 6.926043 42 H 7.579713 9.970713 9.581138 13.927788 10.589091 43 H 6.472937 8.681433 8.600561 13.558822 9.809223 44 H 3.045695 4.663155 4.600440 9.538727 5.745213 45 H 2.629414 3.927509 3.453227 7.856583 4.313507 46 H 2.745254 4.784264 4.142017 8.473430 5.015581 47 H 2.699372 4.527247 4.395814 9.380038 5.560159 48 H 3.427709 5.714059 5.375581 10.150980 6.475620 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404398 1.382375 0.000000 26 C 8.015908 9.055264 9.003814 7.891233 6.680181 27 C 8.708976 9.622358 9.375596 8.147226 7.054306 28 C 10.085910 11.003940 10.739456 9.492776 8.420471 29 C 10.820844 11.835728 11.699296 10.512289 9.362624 30 C 10.278488 11.387193 11.411158 10.322176 9.090532 31 C 8.922166 10.050153 10.129326 9.089884 7.830305 32 H 8.945912 9.509455 9.230359 8.339589 7.699751 33 H 8.979016 10.029839 10.218246 9.385287 8.257467 34 H 5.153452 6.031263 5.848692 4.709240 3.525523 35 H 6.801676 8.063665 8.378199 7.512118 6.140203 36 H 2.910889 4.235714 5.266986 5.287552 4.292790 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150517 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290049 9.091646 8.712541 7.427740 6.432349 42 H 11.895512 12.901768 12.739630 11.533215 10.403163 43 H 10.988165 12.147125 12.256043 11.217131 9.955626 44 H 6.706052 7.876867 8.209145 7.450303 6.202400 45 H 5.305803 6.352967 6.569295 5.800843 4.634882 46 H 6.365113 7.340202 7.212988 6.060413 4.840743 47 H 6.750579 7.894997 8.042805 7.080910 5.780454 48 H 7.781866 8.869193 8.853050 7.736129 6.466563 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385749 1.380328 32 H 5.149636 5.149249 5.730213 6.281054 6.275914 33 H 3.380905 4.288205 4.715974 4.429858 3.545398 34 H 3.182046 3.591196 4.972925 5.854770 5.615181 35 H 2.708618 3.937672 4.875912 4.948124 4.036925 36 H 7.235130 8.258236 9.529974 9.937615 9.111298 37 H 8.323993 9.154080 10.513235 11.133272 10.468566 38 H 10.034910 10.648843 12.031285 12.830911 12.334185 39 H 8.109400 8.183252 9.480714 10.594533 10.544409 40 H 5.853434 6.107312 7.455463 8.452919 8.277085 41 H 2.141461 1.078118 2.141906 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896231 4.194359 5.172794 5.233392 4.260440 45 H 3.444036 4.433394 5.669205 6.124979 5.452128 46 H 3.360004 3.612948 4.718061 5.485957 5.324531 47 H 3.996494 4.612448 5.524007 5.913596 5.448412 48 H 2.664218 3.039704 3.796368 4.215546 3.950410 31 32 33 34 35 31 C 0.000000 32 H 5.733503 0.000000 33 H 2.922993 4.152119 0.000000 34 H 4.416674 5.373881 5.236175 0.000000 35 H 2.802295 7.008364 4.401454 3.493622 0.000000 36 H 7.761628 9.337851 8.024374 5.258279 5.199081 37 H 9.094280 9.389628 9.049148 5.699764 6.827047 38 H 10.982675 10.326577 10.833252 7.060549 8.936079 39 H 9.384644 8.349617 9.759182 4.970026 8.039358 40 H 7.073599 7.171862 7.730712 2.701228 5.585700 41 H 3.358152 5.069565 4.986147 3.153178 4.414158 42 H 3.376682 6.966427 5.203435 6.903962 5.945639 43 H 2.129215 6.955995 3.776891 6.532769 4.528226 44 H 2.969386 5.152374 2.546138 3.532454 2.452460 45 H 4.131319 4.677431 3.708987 2.391557 3.254598 46 H 4.352974 7.437635 6.384538 2.558637 3.053945 47 H 4.501066 8.581891 6.690653 3.844826 2.509811 48 H 3.199776 7.601575 5.768421 3.657279 2.478302 36 37 38 39 40 36 H 0.000000 37 H 2.266494 0.000000 38 H 4.687851 2.450183 0.000000 39 H 6.302269 4.943056 4.290438 0.000000 40 H 4.766384 4.285162 4.942096 2.466783 0.000000 41 H 8.179006 8.846165 10.141868 7.359684 5.433491 42 H 10.992787 12.211357 13.901704 11.576819 9.474473 43 H 9.606764 11.093476 13.060340 11.493236 9.188465 44 H 5.523669 6.714017 8.682941 7.990048 5.784121 45 H 4.824686 5.494391 7.201981 6.325356 4.279400 46 H 5.801820 6.805591 8.361142 6.284878 3.967157 47 H 5.430315 6.940082 8.820097 7.494042 5.126218 48 H 6.718578 8.074003 9.858504 7.989524 5.623285 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517984 0.000000 44 H 4.653853 6.242864 4.712687 0.000000 45 H 4.477379 7.181871 6.118686 1.767529 0.000000 46 H 3.373985 6.437830 6.188008 4.650860 4.329034 47 H 4.722754 6.817267 6.074882 4.768521 4.904857 48 H 3.317556 5.104878 4.705939 4.427624 4.775496 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390043 0.0703933 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4044627074 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3646175569 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000045 0.000002 0.000003 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2787. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1711 1594. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2787. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2531 2462. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000006 0.000004393 0.000001443 2 9 0.000002328 0.000003597 0.000001685 3 9 -0.000001849 -0.000001385 -0.000000733 4 8 -0.000000882 -0.000000884 -0.000000458 5 7 0.000003889 -0.000001006 0.000000358 6 7 0.000003905 -0.000002991 -0.000000564 7 7 0.000005822 -0.000002512 0.000000092 8 7 -0.000001127 0.000000827 0.000000372 9 7 -0.000003282 -0.000006275 -0.000002743 10 6 0.000004704 -0.000003608 -0.000000043 11 6 0.000005065 -0.000000079 0.000000737 12 6 0.000002281 0.000000309 0.000000561 13 6 0.000000593 0.000000490 0.000000349 14 6 -0.000000902 0.000002465 0.000000776 15 6 -0.000002944 0.000002799 0.000000419 16 6 -0.000000858 0.000002399 0.000000619 17 6 -0.000000315 0.000002781 0.000000856 18 6 -0.000000941 0.000001189 0.000000164 19 6 -0.000002704 -0.000005178 -0.000002083 20 6 -0.000001450 -0.000000422 -0.000000363 21 6 -0.000000974 -0.000000393 -0.000000468 22 6 -0.000001448 -0.000001840 -0.000000877 23 6 -0.000002482 -0.000003424 -0.000001725 24 6 -0.000002898 -0.000003592 -0.000001806 25 6 -0.000002570 -0.000002005 -0.000001080 26 6 0.000000288 0.000000900 0.000000424 27 6 -0.000000596 -0.000000396 -0.000000510 28 6 -0.000000723 -0.000000221 -0.000000139 29 6 0.000000311 0.000001222 0.000000510 30 6 0.000001468 0.000002506 0.000000855 31 6 0.000001196 0.000002369 0.000001043 32 1 0.000005117 -0.000005174 -0.000000879 33 1 0.000005290 0.000000709 0.000001234 34 1 -0.000001007 -0.000000918 -0.000000473 35 1 -0.000000052 0.000003888 0.000001261 36 1 -0.000000135 0.000003492 0.000001141 37 1 -0.000000157 0.000000838 0.000000254 38 1 -0.000000990 -0.000001848 -0.000000774 39 1 -0.000003666 -0.000004812 -0.000002270 40 1 -0.000002863 -0.000002113 -0.000001205 41 1 -0.000001602 -0.000001505 -0.000000807 42 1 0.000000252 0.000001338 0.000000541 43 1 0.000002193 0.000003634 0.000001643 44 1 0.000003060 0.000001866 0.000001173 45 1 0.000002407 0.000000013 0.000000484 46 1 -0.000003830 0.000001511 -0.000000158 47 1 -0.000003801 0.000004044 0.000000718 48 1 -0.000003126 0.000002998 0.000000446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006275 RMS 0.000002238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000070 Search for a local minimum. Step number 145 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 DE= -8.19D-12 DEPred=-1.47D-11 R= 5.56D-01 Trust test= 5.56D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-8.36429725D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052728D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003971 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 -0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 -0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65389 -0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 -0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 -0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05306 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 -0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 -0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 -0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 -0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 -0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 -0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 -0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 -0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 -0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85596 0.00000 0.00000 -0.00000 -0.00000 1.85596 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12652 0.00000 0.00000 0.00000 0.00000 2.12652 A5 2.23828 -0.00000 0.00000 -0.00000 -0.00000 2.23828 A6 1.78433 -0.00000 0.00000 -0.00000 -0.00000 1.78433 A7 1.78512 0.00000 0.00000 0.00000 0.00000 1.78512 A8 1.95843 -0.00000 0.00000 -0.00000 -0.00000 1.95843 A9 2.01205 0.00000 0.00000 0.00000 0.00000 2.01205 A10 2.12104 -0.00000 0.00000 0.00000 0.00000 2.12104 A11 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A12 1.92748 -0.00000 0.00000 -0.00000 -0.00000 1.92748 A13 2.13866 -0.00000 0.00000 -0.00000 -0.00000 2.13866 A14 2.21698 0.00000 0.00000 0.00000 0.00000 2.21698 A15 1.97194 0.00000 0.00000 0.00000 0.00000 1.97194 A16 1.87898 -0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.88470 -0.00000 0.00000 0.00000 0.00000 1.88470 A18 1.93174 0.00000 0.00000 -0.00000 -0.00000 1.93174 A19 1.89592 -0.00000 0.00000 0.00000 0.00000 1.89592 A20 1.89888 0.00000 0.00000 -0.00000 -0.00000 1.89888 A21 1.91452 -0.00000 0.00000 0.00000 0.00000 1.91452 A22 1.92787 0.00000 0.00000 -0.00000 -0.00000 1.92787 A23 1.86674 -0.00000 0.00000 0.00000 0.00000 1.86674 A24 1.90099 -0.00000 0.00000 -0.00000 -0.00000 1.90099 A25 1.93940 0.00000 0.00000 -0.00000 -0.00000 1.93940 A26 1.91438 0.00000 0.00000 0.00000 0.00000 1.91438 A27 1.94144 0.00000 0.00000 -0.00000 -0.00000 1.94144 A28 1.91691 -0.00000 0.00000 -0.00000 -0.00000 1.91691 A29 1.87947 0.00000 0.00000 -0.00000 -0.00000 1.87947 A30 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A31 1.91199 -0.00000 0.00000 -0.00000 -0.00000 1.91199 A32 1.89700 -0.00000 0.00000 -0.00000 -0.00000 1.89700 A33 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A34 1.92685 -0.00000 0.00000 0.00000 0.00000 1.92685 A35 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A36 1.89886 0.00000 0.00000 0.00000 0.00000 1.89886 A37 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A38 1.89439 0.00000 0.00000 -0.00000 -0.00000 1.89439 A39 1.98566 -0.00000 0.00000 0.00000 0.00000 1.98566 A40 2.14989 -0.00000 0.00000 -0.00000 -0.00000 2.14989 A41 2.14761 0.00000 0.00000 0.00000 0.00000 2.14761 A42 1.92937 0.00000 0.00000 -0.00000 -0.00000 1.92937 A43 2.10588 -0.00000 0.00000 0.00000 0.00000 2.10589 A44 2.24780 -0.00000 0.00000 -0.00000 -0.00000 2.24779 A45 1.98937 -0.00000 0.00000 0.00000 0.00000 1.98937 A46 2.08545 0.00000 0.00000 0.00000 0.00000 2.08545 A47 2.20833 -0.00000 0.00000 -0.00000 -0.00000 2.20833 A48 2.11579 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A49 2.09186 0.00000 0.00000 -0.00000 -0.00000 2.09186 A50 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 A51 2.10838 0.00000 0.00000 -0.00000 -0.00000 2.10838 A52 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09832 A53 2.07639 -0.00000 0.00000 0.00000 0.00000 2.07639 A54 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A55 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A56 2.09266 -0.00000 0.00000 -0.00000 -0.00000 2.09266 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09549 0.00000 0.00000 -0.00000 -0.00000 2.09549 A59 2.09396 -0.00000 0.00000 0.00000 0.00000 2.09396 A60 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A61 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A62 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A63 2.10810 0.00000 0.00000 -0.00000 -0.00000 2.10810 A64 2.08179 -0.00000 0.00000 -0.00000 -0.00000 2.08179 A65 2.09327 -0.00000 0.00000 0.00000 0.00000 2.09327 A66 2.10319 -0.00000 0.00000 0.00000 0.00000 2.10319 A67 2.13501 0.00000 0.00000 -0.00000 -0.00000 2.13501 A68 2.04497 -0.00000 0.00000 -0.00000 -0.00000 2.04497 A69 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A70 2.09013 -0.00000 0.00000 0.00000 0.00000 2.09013 A71 2.10361 -0.00000 0.00000 -0.00000 -0.00000 2.10361 A72 2.06888 -0.00000 0.00000 0.00000 0.00000 2.06888 A73 2.07449 -0.00000 0.00000 -0.00000 -0.00000 2.07449 A74 2.13982 0.00000 0.00000 0.00000 0.00000 2.13982 A75 2.06295 0.00000 0.00000 -0.00000 -0.00000 2.06295 A76 2.09924 -0.00000 0.00000 0.00000 0.00000 2.09924 A77 2.12099 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-0.00823 D11 -3.13780 -0.00000 0.00000 -0.00000 -0.00000 -3.13780 D12 -3.07232 0.00000 0.00000 -0.00000 -0.00000 -3.07232 D13 0.08130 -0.00000 0.00000 -0.00001 -0.00001 0.08129 D14 -1.35649 0.00000 0.00000 0.00004 0.00004 -1.35645 D15 2.78832 0.00000 0.00000 0.00004 0.00004 2.78836 D16 0.74079 0.00000 0.00000 0.00004 0.00004 0.74083 D17 1.69923 0.00000 0.00000 0.00004 0.00004 1.69927 D18 -0.43915 0.00000 0.00000 0.00004 0.00004 -0.43911 D19 -2.48668 0.00000 0.00000 0.00004 0.00004 -2.48664 D20 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D21 3.13065 0.00000 0.00000 0.00000 0.00000 3.13065 D22 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D23 -3.13520 -0.00000 0.00000 -0.00000 -0.00000 -3.13520 D24 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00600 D25 3.13490 -0.00000 0.00000 0.00000 0.00000 3.13490 D26 -0.00604 -0.00000 0.00000 -0.00000 -0.00000 -0.00604 D27 -3.13897 -0.00000 0.00000 -0.00001 -0.00001 -3.13898 D28 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D29 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0.00001 -1.01968 D48 0.08295 0.00000 0.00000 -0.00000 -0.00000 0.08295 D49 -3.06485 0.00000 0.00000 -0.00000 -0.00000 -3.06485 D50 2.17209 0.00000 0.00000 -0.00000 -0.00000 2.17209 D51 -0.97570 0.00000 0.00000 0.00000 0.00000 -0.97570 D52 -2.00819 -0.00000 0.00000 -0.00000 -0.00000 -2.00820 D53 1.12720 -0.00000 0.00000 -0.00000 -0.00000 1.12719 D54 1.01962 -0.00000 0.00000 0.00000 0.00000 1.01962 D55 3.11412 0.00000 0.00000 0.00000 0.00000 3.11412 D56 -1.07328 -0.00000 0.00000 0.00000 0.00000 -1.07328 D57 -1.10581 0.00000 0.00000 -0.00000 -0.00000 -1.10581 D58 0.98870 0.00000 0.00000 0.00000 0.00000 0.98870 D59 3.08448 -0.00000 0.00000 -0.00000 -0.00000 3.08448 D60 3.09546 -0.00000 0.00000 -0.00000 -0.00000 3.09546 D61 -1.09322 -0.00000 0.00000 -0.00000 -0.00000 -1.09322 D62 1.00256 -0.00000 0.00000 -0.00000 -0.00000 1.00256 D63 2.29886 -0.00000 0.00000 0.00001 0.00001 2.29886 D64 -0.85220 0.00000 0.00000 0.00001 0.00001 -0.85219 D65 -1.84431 -0.00000 0.00000 0.00001 0.00001 -1.84430 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0.00000 -0.01042 D103 -0.00195 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D104 3.13706 0.00000 0.00000 -0.00000 -0.00000 3.13706 D105 0.02911 -0.00000 0.00000 -0.00000 -0.00000 0.02910 D106 -3.13400 -0.00000 0.00000 -0.00000 -0.00000 -3.13401 D107 -3.11849 0.00000 0.00000 0.00000 0.00000 -3.11849 D108 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D109 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D110 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D111 0.00276 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D112 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D113 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13831 D114 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 D115 0.00455 -0.00000 0.00000 -0.00000 -0.00000 0.00455 D116 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D117 -0.00481 0.00000 0.00000 0.00000 0.00000 -0.00481 D118 3.13356 -0.00000 0.00000 -0.00000 -0.00000 3.13355 D119 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12212 -0.00000 0.00000 -0.00000 -0.00000 3.12212 D122 0.00185 0.00000 0.00000 -0.00000 -0.00000 0.00185 D123 -0.01631 -0.00000 0.00000 0.00000 0.00000 -0.01631 D124 -3.13658 0.00000 0.00000 0.00000 0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-3.647499D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901837 8.101467 6.704193 2 9 0 -1.704620 11.027359 3.033252 3 9 0 2.317936 9.179464 -0.077770 4 8 0 1.178732 8.316893 4.486444 5 7 0 1.080389 11.284854 4.982751 6 7 0 2.362988 11.070277 5.339832 7 7 0 2.165337 13.019829 4.214720 8 7 0 -0.479053 7.325812 6.511554 9 7 0 3.573582 4.012777 12.031506 10 6 0 2.969484 12.137820 4.858336 11 6 0 0.983798 12.443682 4.310791 12 6 0 0.046628 10.313031 5.239236 13 6 0 0.063804 9.133610 4.237086 14 6 0 -1.256560 8.316960 4.394161 15 6 0 -1.258381 7.086933 3.485858 16 6 0 -1.425891 7.893466 5.822658 17 6 0 -2.170081 7.374655 8.070922 18 6 0 -0.876431 7.028206 7.795194 19 6 0 2.818871 4.523991 11.315297 20 6 0 0.069649 6.386333 8.713027 21 6 0 -0.205972 6.278634 10.080093 22 6 0 0.689059 5.667195 10.935971 23 6 0 1.889056 5.153217 10.434090 24 6 0 2.177834 5.258728 9.070988 25 6 0 1.273006 5.869889 8.223210 26 6 0 0.190204 9.631056 2.809690 27 6 0 1.219924 9.176787 1.992223 28 6 0 1.314270 9.633896 0.690924 29 6 0 0.417216 10.536754 0.151833 30 6 0 -0.612049 11.000298 0.959360 31 6 0 -0.703506 10.541401 2.257958 32 1 0 4.029037 12.287958 4.982829 33 1 0 0.047213 12.817230 3.931619 34 1 0 1.001551 7.861344 5.326686 35 1 0 -2.084774 8.971383 4.123428 36 1 0 -2.727153 7.231292 8.980367 37 1 0 -1.121292 6.686865 10.484323 38 1 0 0.469790 5.590416 11.990863 39 1 0 3.104830 4.860872 8.684476 40 1 0 1.489978 5.946509 7.168339 41 1 0 1.939331 8.473082 2.378990 42 1 0 0.526721 10.869030 -0.869531 43 1 0 -1.338830 11.711837 0.596632 44 1 0 -0.907936 10.830770 5.206138 45 1 0 0.197136 9.919326 6.241631 46 1 0 -0.406005 6.452268 3.720465 47 1 0 -2.172321 6.512825 3.626458 48 1 0 -1.194016 7.384732 2.440852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844582 0.000000 3 F 8.625725 5.410557 0.000000 4 O 4.649286 4.215698 4.782663 0.000000 5 N 5.381026 3.409270 5.618991 3.010778 0.000000 6 N 6.196265 4.676279 5.738259 3.116386 1.348558 7 N 7.487590 4.510251 5.761697 4.812985 2.185662 8 N 2.551202 5.225135 7.394482 2.798492 4.521406 9 N 9.328918 12.571092 13.225198 9.010476 10.429960 10 C 7.360146 5.139193 5.791505 4.236105 2.076466 11 C 6.299314 3.296311 5.629787 4.135123 1.343035 12 C 3.966177 2.905769 5.891890 2.415144 1.441835 13 C 3.993365 2.857066 4.868387 1.404375 2.493454 14 C 2.844226 3.065793 5.789568 2.437040 3.823110 15 C 3.753387 3.991357 5.465177 2.907489 5.033197 16 C 1.731700 4.204731 7.105286 2.957840 4.299814 17 C 1.712212 6.239953 9.476329 4.995082 5.949119 18 C 2.538590 6.273373 8.764442 4.102710 5.464251 19 C 8.172338 11.460716 12.317724 7.981816 9.425111 20 C 3.975780 7.546323 9.493918 4.777147 6.239557 21 C 4.689041 8.628690 10.861266 6.112349 7.259467 22 C 6.060376 9.844491 11.674406 6.989783 8.194636 23 C 6.749590 10.109028 11.264715 6.774061 8.244272 24 C 6.283784 9.208952 9.954475 5.600770 7.364256 25 C 4.971586 7.899456 8.997302 4.467677 6.313440 26 C 5.202644 2.364318 3.615052 2.348556 2.872224 27 C 6.351999 3.614044 2.343183 2.638609 3.661512 28 C 7.502220 4.067178 1.343407 4.019806 4.604361 29 C 7.738227 3.611850 2.346847 4.929153 4.933277 30 C 6.830041 2.344243 3.602205 4.779946 4.374128 31 C 5.527653 1.356269 4.054578 3.668434 3.340584 32 H 8.278093 6.185854 6.180636 4.913248 3.114602 33 H 6.214699 2.660756 5.870666 4.673457 2.126148 34 H 4.146278 4.754665 5.716507 0.972072 3.441646 35 H 2.843360 2.357973 6.089106 3.348224 4.013582 36 H 2.443090 7.129086 10.549793 6.052256 6.849064 37 H 4.411442 8.642836 11.384162 6.627341 7.500414 38 H 6.754415 10.701738 12.725911 8.015770 9.050585 39 H 7.106548 9.648455 9.800326 5.768657 7.685615 40 H 4.913991 7.288308 7.977694 3.592792 5.782948 41 H 6.502491 4.497863 2.584180 2.245945 3.927266 42 H 8.762175 4.498407 2.586498 5.968668 5.893103 43 H 7.264989 2.557231 4.498852 5.744075 5.027223 44 H 3.697148 2.322667 6.407241 3.345403 2.051714 45 H 3.622459 3.890771 6.706714 2.571382 2.056595 46 H 4.225123 4.805217 5.411473 2.564164 5.211201 47 H 3.539552 4.577297 6.402708 3.901767 5.932277 48 H 4.648273 3.725639 4.679564 3.268532 5.181228 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844703 6.685063 0.000000 9 N 9.800631 12.008842 7.607229 0.000000 10 C 1.318834 1.356036 6.146621 10.855212 0.000000 11 C 2.201666 1.318032 5.759851 11.721629 2.082381 12 C 2.439070 3.586825 3.289165 9.912999 3.466703 13 C 3.202026 4.418103 2.955677 9.964660 4.225424 14 C 4.645017 5.818810 2.463787 10.009261 5.716108 15 C 5.693730 6.888565 3.133569 10.287197 6.728299 16 C 4.967983 6.462351 1.301273 8.865905 6.185773 17 C 6.454858 8.095315 2.300781 7.744554 7.708669 18 C 5.732450 7.613914 1.376303 6.844105 7.037354 19 C 8.875127 11.091643 6.465481 1.159261 9.984258 20 C 6.211054 8.284319 2.455642 5.378069 7.506484 21 C 7.213146 9.244967 3.729025 4.819456 8.466424 22 C 7.956891 10.070542 4.867336 3.501110 9.165532 23 C 7.822256 10.031972 5.070937 2.586498 9.002280 24 C 6.908684 9.155227 4.228781 3.502167 8.105249 25 C 6.045327 8.245355 2.849419 4.821269 7.313507 26 C 3.632350 4.166418 4.412012 11.316104 4.266758 27 C 4.012279 4.538972 5.170782 11.532299 4.476973 28 C 4.977484 4.960443 6.513293 12.857304 5.135825 29 C 5.566508 5.072341 7.180495 13.915875 5.588261 30 C 5.295685 4.731781 6.659309 13.745450 5.415105 31 C 4.379617 4.266355 5.336991 12.507545 4.775079 32 H 2.094259 2.144529 6.876247 10.879794 1.077355 33 H 3.224550 2.146542 6.090048 12.472443 3.140075 34 H 3.485819 5.403779 1.970506 8.147480 4.730788 35 H 5.066319 5.870408 3.315025 10.915241 6.009321 36 H 7.341719 8.952933 3.340348 7.705034 8.574196 37 H 7.603966 9.498225 4.074754 5.620176 8.837369 38 H 8.823225 10.887582 5.825352 3.481971 9.999496 39 H 7.091804 9.350398 4.862277 3.484480 8.222630 40 H 5.509863 7.694922 2.492173 5.633038 6.771808 41 H 3.961249 4.908553 4.923707 10.758074 4.542982 42 H 6.478315 5.758525 8.249024 14.924086 6.354950 43 H 6.050867 5.203901 7.413685 14.634332 6.074961 44 H 3.282405 3.901268 3.764675 10.637419 4.106548 45 H 2.613206 4.194675 2.693771 8.933665 3.810661 46 H 5.622782 7.070285 2.925507 9.532137 6.709261 47 H 6.653949 7.842348 3.442656 10.483820 7.719861 48 H 5.885542 6.796041 4.133432 11.228568 6.765413 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436335 1.547783 0.000000 14 C 4.696380 2.529180 1.560433 0.000000 15 C 5.865376 3.896805 2.549785 1.529047 0.000000 16 C 5.366266 2.891883 2.504234 1.499542 2.477740 17 C 7.055535 4.643953 4.773098 3.903977 4.683674 18 C 6.702902 4.263219 4.239917 3.656831 4.326629 19 C 10.730895 8.838372 8.884821 8.882448 9.191995 20 C 7.543662 5.242777 5.251820 4.913121 5.438548 21 C 8.526912 6.306668 6.508794 6.130933 6.726430 22 C 9.481596 7.378976 7.568489 7.321336 7.830221 23 C 9.563742 7.550148 7.588012 7.508989 7.869152 24 C 8.701079 6.691065 6.546025 6.559006 6.807613 25 C 7.655418 5.490867 5.291807 5.200815 5.507415 26 C 3.285416 2.527528 1.516868 2.516053 3.004689 27 C 4.012993 3.634662 2.525448 3.555500 3.569374 28 C 4.594295 4.770250 3.793312 4.696536 4.573533 29 C 4.610241 5.105787 4.333938 5.072116 5.081792 30 C 3.982735 4.384465 3.832075 4.406082 4.702697 31 C 3.267995 3.082673 2.547075 3.133268 3.707961 32 H 3.122398 4.452602 5.121437 6.637236 7.566266 33 H 1.077265 2.825044 3.696301 4.708099 5.894029 34 H 4.693631 2.632545 1.919702 2.485207 3.015900 35 H 4.637682 2.754618 2.157690 1.089726 2.154199 36 H 7.921181 5.584536 5.822969 4.937064 5.689268 37 H 8.699704 6.482596 6.813148 6.305996 7.011232 38 H 10.306065 8.250250 8.534641 8.253739 8.806887 39 H 9.007048 7.137809 6.876293 7.026598 7.142730 40 H 7.115831 4.987104 4.558928 4.567119 4.734418 41 H 4.517805 3.892139 2.721474 3.781403 3.656765 42 H 5.433616 6.152776 5.413272 6.115522 6.038233 43 H 4.441303 5.042809 4.676275 5.094426 5.453790 44 H 2.642307 1.086435 2.182589 2.664599 4.135032 45 H 3.274042 1.087406 2.157157 2.844988 4.211326 46 H 6.178760 4.173371 2.770778 2.157402 1.088295 47 H 6.753107 4.686827 3.498805 2.163998 1.088418 48 H 5.816573 4.236164 2.804843 2.165266 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222943 1.367327 0.000000 19 C 7.716245 6.598628 5.684846 0.000000 20 C 3.586408 2.530903 1.466113 4.218809 0.000000 21 C 4.713983 3.015917 2.496425 3.708662 1.398726 22 C 5.964500 4.393017 3.763986 2.446815 2.417086 23 C 6.305802 5.195762 4.257614 1.427237 2.791572 24 C 5.520899 4.937777 3.753297 2.446975 2.417452 25 C 4.140236 3.760633 2.478906 3.709736 1.398107 26 C 3.835226 6.192160 5.724315 10.263398 6.737370 27 C 4.829026 7.189604 6.533420 10.541577 7.367427 28 C 6.072255 8.468131 7.877782 11.884959 8.743563 29 C 6.522445 8.910946 8.509078 12.905201 9.520549 30 C 5.828072 8.133085 7.910502 12.686969 9.048356 31 C 4.498944 6.780094 6.559987 11.430300 7.715587 32 H 7.055007 8.491521 7.722565 10.091770 8.026227 33 H 5.476269 7.188313 7.020906 11.444588 8.013663 34 H 2.477800 4.222197 3.211614 7.092534 3.809384 35 H 2.117408 4.259053 4.326418 9.774866 5.691085 36 H 3.478919 1.076091 2.207045 6.598466 2.933858 37 H 4.824913 2.719838 2.721743 4.570933 2.155493 38 H 6.851598 5.051571 4.634996 2.666802 3.396734 39 H 6.157439 5.875393 4.619372 2.667673 3.397083 40 H 3.755501 4.031164 2.676361 4.581132 2.144024 41 H 4.849694 7.105766 6.273074 9.809510 6.926057 42 H 7.579715 9.970712 9.581139 13.927796 10.589094 43 H 6.472935 8.681425 8.600552 13.558812 9.809214 44 H 3.045674 4.663124 4.600402 9.538678 5.745169 45 H 2.629423 3.927515 3.453213 7.856540 4.313478 46 H 2.745257 4.784270 4.142031 8.473461 5.015603 47 H 2.699374 4.527253 4.395828 9.380069 5.560181 48 H 3.427710 5.714062 5.375589 10.151004 6.475634 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015887 9.055246 9.003811 7.891247 6.680197 27 C 8.708968 9.622353 9.375606 8.147251 7.054332 28 C 10.085902 11.003935 10.739467 9.492803 8.420498 29 C 10.820828 11.835715 11.699300 10.512311 9.362646 30 C 10.278462 11.387170 11.411152 10.322189 9.090547 31 C 8.922137 10.050126 10.129316 9.089892 7.830317 32 H 8.945914 9.509461 9.230401 8.339669 7.699831 33 H 8.978924 10.029751 10.218200 9.385287 8.257474 34 H 5.153442 6.031253 5.848692 4.709252 3.525540 35 H 6.801666 8.063656 8.378196 7.512123 6.140209 36 H 2.910894 4.235715 5.266981 5.287543 4.292781 37 H 1.080678 2.126284 3.378875 3.862813 3.393044 38 H 2.140407 1.080172 2.151511 3.398985 3.862443 39 H 3.862539 3.399314 2.150517 1.080279 2.141602 40 H 3.385980 3.861934 3.384332 2.136882 1.079676 41 H 8.290049 9.091650 8.712558 7.427772 6.432380 42 H 11.895497 12.901756 12.739636 11.533239 10.403187 43 H 10.988134 12.147096 12.256032 11.217141 9.955638 44 H 6.705978 7.876794 8.209096 7.450282 6.202385 45 H 5.305745 6.352908 6.569255 5.800828 4.634878 46 H 6.365142 7.340233 7.213016 6.060434 4.840760 47 H 6.750613 7.895034 8.042833 7.080926 5.780465 48 H 7.781882 8.869214 8.853070 7.736148 6.466577 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711196 2.385750 1.380329 32 H 5.149593 5.149197 5.730136 6.280963 6.275832 33 H 3.380958 4.288278 4.716053 4.429928 3.545447 34 H 3.182048 3.591201 4.972929 5.854774 5.615182 35 H 2.708615 3.937671 4.875911 4.948122 4.036922 36 H 7.235129 8.258240 9.529978 9.937613 9.111291 37 H 8.323958 9.154058 10.513212 11.133239 10.468522 38 H 10.034883 10.648829 12.031272 12.830887 12.334150 39 H 8.109427 8.183291 9.480756 10.594570 10.544438 40 H 5.853471 6.107357 7.455508 8.452960 8.277121 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396152 2.140283 1.079621 2.158441 43 H 3.400768 3.862819 3.371301 2.159251 1.079847 44 H 2.896237 4.194365 5.172801 5.233400 4.260448 45 H 3.444033 4.433388 5.669198 6.124973 5.452125 46 H 3.360010 3.612959 4.718074 5.485969 5.324540 47 H 3.996497 4.612455 5.524016 5.913605 5.448419 48 H 2.664221 3.039710 3.796378 4.215557 3.950420 31 32 33 34 35 31 C 0.000000 32 H 5.733442 0.000000 33 H 2.923033 4.152120 0.000000 34 H 4.416675 5.373902 5.236198 0.000000 35 H 2.802291 7.008347 4.401443 3.493625 0.000000 36 H 7.761621 9.337895 8.024317 5.258287 5.199079 37 H 9.094234 9.389599 9.049017 5.699744 6.827028 38 H 10.982637 10.326560 10.833135 7.060534 8.936066 39 H 9.384667 8.349728 9.759216 4.970048 8.039369 40 H 7.073631 7.171977 7.730765 2.701267 5.585714 41 H 3.358152 5.069530 4.986221 3.153184 4.414158 42 H 3.376682 6.966326 5.203504 6.903966 5.945638 43 H 2.129216 6.955907 3.776923 6.532770 4.528223 44 H 2.969393 5.152375 2.546121 3.532444 2.452454 45 H 4.131318 4.677443 3.708972 2.391547 3.254611 46 H 4.352981 7.437637 6.384570 2.558643 3.053945 47 H 4.501070 8.581885 6.690663 3.844833 2.509811 48 H 3.199783 7.601550 5.768455 3.657282 2.478300 36 37 38 39 40 36 H 0.000000 37 H 2.266511 0.000000 38 H 4.687857 2.450185 0.000000 39 H 6.302258 4.943057 4.290438 0.000000 40 H 4.766372 4.285161 4.942097 2.466785 0.000000 41 H 8.179016 8.846153 10.141865 7.359728 5.433540 42 H 10.992785 12.211325 13.901681 11.576859 9.474515 43 H 9.606755 11.093426 13.060299 11.493261 9.188498 44 H 5.523640 6.713919 8.682853 7.990044 5.784136 45 H 4.824694 5.494315 7.201908 6.325357 4.279428 46 H 5.801825 6.805619 8.361177 6.284895 3.967162 47 H 5.430320 6.940120 8.820139 7.494052 5.126214 48 H 6.718580 8.074017 9.858526 7.989543 5.623295 41 42 43 44 45 41 H 0.000000 42 H 4.276555 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653858 6.242873 4.712695 0.000000 45 H 4.477373 7.181865 6.118684 1.767529 0.000000 46 H 3.373995 6.437844 6.188017 4.650853 4.329035 47 H 4.722760 6.817277 6.074889 4.768512 4.904865 48 H 3.317559 5.104890 4.705949 4.427621 4.775500 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390048 0.0703933 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4050627777 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3652176191 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000068 -0.000002 -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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1461. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 3402 3326. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1461. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2980 2432. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000037 0.000004265 0.000001558 2 9 0.000002455 0.000003460 0.000001587 3 9 -0.000001675 -0.000001482 -0.000000868 4 8 -0.000000562 -0.000001078 -0.000000515 5 7 0.000003302 -0.000000963 0.000000379 6 7 0.000003332 -0.000002729 -0.000000024 7 7 0.000005902 -0.000002179 0.000000539 8 7 -0.000001285 0.000001004 -0.000000212 9 7 -0.000003257 -0.000006328 -0.000002753 10 6 0.000005023 -0.000003481 -0.000000874 11 6 0.000005145 -0.000001237 0.000000497 12 6 0.000002645 0.000000637 0.000000639 13 6 -0.000000195 0.000000983 0.000000267 14 6 -0.000000679 0.000002644 0.000000598 15 6 -0.000003136 0.000002768 0.000000405 16 6 -0.000000527 0.000002428 0.000000806 17 6 -0.000000432 0.000003061 0.000001010 18 6 -0.000001064 0.000001099 0.000000250 19 6 -0.000002880 -0.000005010 -0.000002238 20 6 -0.000001505 -0.000000484 -0.000000480 21 6 -0.000000942 -0.000000411 -0.000000180 22 6 -0.000001516 -0.000001920 -0.000000884 23 6 -0.000002363 -0.000003534 -0.000001533 24 6 -0.000002911 -0.000003488 -0.000001790 25 6 -0.000002361 -0.000002062 -0.000001195 26 6 0.000000307 0.000000827 0.000000319 27 6 -0.000000905 -0.000000404 0.000000007 28 6 -0.000000798 -0.000000083 -0.000000329 29 6 0.000000292 0.000001204 0.000000470 30 6 0.000001236 0.000002482 0.000001374 31 6 0.000001466 0.000002291 0.000000908 32 1 0.000005181 -0.000005180 -0.000000789 33 1 0.000005512 0.000000938 0.000001246 34 1 -0.000001039 -0.000000935 -0.000000511 35 1 0.000000030 0.000003710 0.000001338 36 1 -0.000000130 0.000003465 0.000001177 37 1 -0.000000189 0.000000743 0.000000241 38 1 -0.000001026 -0.000001886 -0.000000834 39 1 -0.000003639 -0.000004773 -0.000002291 40 1 -0.000002831 -0.000002071 -0.000001220 41 1 -0.000001541 -0.000001532 -0.000000751 42 1 0.000000288 0.000001332 0.000000474 43 1 0.000002185 0.000003633 0.000001622 44 1 0.000003341 0.000001840 0.000001221 45 1 0.000002357 -0.000000038 0.000000353 46 1 -0.000003778 0.000001492 -0.000000173 47 1 -0.000003731 0.000004078 0.000000706 48 1 -0.000003068 0.000002903 0.000000451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006328 RMS 0.000002239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000091 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= 8.28D-11 DEPred=-3.65D-11 R=-2.27D+00 Trust test=-2.27D+00 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-1.59079307D-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: 0.42218 0.57782 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002359 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 0.00000 -0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 -0.00000 0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 -0.00000 0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65388 R6 1.83695 -0.00000 -0.00000 0.00000 -0.00000 1.83695 R7 2.54841 -0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 -0.00000 -0.00000 0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 -0.00000 0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 -0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 -0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 -0.00000 -0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 0.00000 0.00000 -0.00000 0.00000 2.60084 R15 2.19069 -0.00000 0.00000 -0.00000 0.00000 2.19069 R16 2.03591 0.00000 0.00000 -0.00000 0.00000 2.03591 R17 2.03574 -0.00000 -0.00000 0.00000 -0.00000 2.03574 R18 2.92489 0.00000 -0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 -0.00000 -0.00000 0.00000 -0.00000 2.05307 R20 2.05490 -0.00000 -0.00000 0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 -0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 -0.00000 -0.00000 0.00000 -0.00000 2.86647 R23 2.88948 0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 -0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 -0.00000 -0.00000 0.00000 -0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 -0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 -0.00000 -0.00000 0.00000 -0.00000 2.05699 R29 2.58387 0.00000 0.00000 -0.00000 0.00000 2.58387 R30 2.03352 0.00000 -0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 0.00000 0.00000 -0.00000 0.00000 2.77055 R32 2.69709 -0.00000 -0.00000 0.00000 -0.00000 2.69709 R33 2.64321 0.00000 0.00000 -0.00000 0.00000 2.64321 R34 2.64204 0.00000 0.00000 -0.00000 0.00000 2.64204 R35 2.60992 -0.00000 -0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 -0.00000 -0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 -0.00000 -0.00000 0.00000 -0.00000 2.04123 R39 2.64060 0.00000 -0.00000 0.00000 0.00000 2.64060 R40 2.61231 -0.00000 -0.00000 0.00000 -0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 0.00000 -0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 -0.00000 -0.00000 0.00000 -0.00000 2.62865 R44 2.62655 -0.00000 -0.00000 0.00000 0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 0.00000 -0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 0.00000 0.00000 -0.00000 0.00000 2.62281 R49 2.04019 0.00000 0.00000 -0.00000 0.00000 2.04019 R50 2.60844 -0.00000 -0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 0.00000 0.00000 -0.00000 0.00000 2.04062 A1 1.56190 0.00000 -0.00000 -0.00000 -0.00000 1.56190 A2 1.85596 -0.00000 0.00000 -0.00000 -0.00000 1.85595 A3 1.91577 -0.00000 -0.00000 -0.00000 -0.00000 1.91577 A4 2.12652 -0.00000 -0.00000 -0.00000 -0.00000 2.12652 A5 2.23828 0.00000 0.00000 0.00000 0.00000 2.23828 A6 1.78433 0.00000 0.00000 0.00000 0.00000 1.78433 A7 1.78512 -0.00000 -0.00000 0.00000 0.00000 1.78512 A8 1.95843 0.00000 0.00000 0.00000 0.00000 1.95843 A9 2.01205 -0.00000 -0.00000 0.00000 -0.00000 2.01205 A10 2.12104 0.00000 -0.00000 -0.00000 -0.00000 2.12104 A11 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A12 1.92748 0.00000 0.00000 0.00000 0.00000 1.92748 A13 2.13866 0.00000 0.00000 -0.00000 0.00000 2.13866 A14 2.21698 -0.00000 -0.00000 0.00000 -0.00000 2.21698 A15 1.97194 -0.00000 -0.00000 -0.00000 -0.00000 1.97194 A16 1.87898 0.00000 0.00000 -0.00000 0.00000 1.87898 A17 1.88470 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 0.000024 0.000004 NO Predicted change in Energy=-4.672071D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901836 8.101481 6.704203 2 9 0 -1.704627 11.027359 3.033241 3 9 0 2.317931 9.179446 -0.077768 4 8 0 1.178729 8.316908 4.486452 5 7 0 1.080390 11.284862 4.982750 6 7 0 2.362980 11.070289 5.339865 7 7 0 2.165361 13.019816 4.214707 8 7 0 -0.479053 7.325822 6.511559 9 7 0 3.573586 4.012759 12.031492 10 6 0 2.969491 12.137819 4.858359 11 6 0 0.983818 12.443675 4.310762 12 6 0 0.046621 10.313047 5.239232 13 6 0 0.063799 9.133621 4.237089 14 6 0 -1.256563 8.316969 4.394167 15 6 0 -1.258381 7.086938 3.485868 16 6 0 -1.425892 7.893478 5.822666 17 6 0 -2.170079 7.374665 8.070930 18 6 0 -0.876430 7.028213 7.795199 19 6 0 2.818874 4.523978 11.315286 20 6 0 0.069650 6.386334 8.713029 21 6 0 -0.205984 6.278600 10.080089 22 6 0 0.689047 5.667156 10.935963 23 6 0 1.889058 5.153209 10.434084 24 6 0 2.177849 5.258755 9.070988 25 6 0 1.273020 5.869920 8.223213 26 6 0 0.190199 9.631058 2.809689 27 6 0 1.219919 9.176784 1.992226 28 6 0 1.314265 9.633883 0.690923 29 6 0 0.417209 10.536736 0.151825 30 6 0 -0.612057 11.000284 0.959349 31 6 0 -0.703512 10.541397 2.257950 32 1 0 4.029042 12.287955 4.982873 33 1 0 0.047243 12.817220 3.931563 34 1 0 1.001547 7.861360 5.326693 35 1 0 -2.084778 8.971388 4.123432 36 1 0 -2.727149 7.231303 8.980376 37 1 0 -1.121316 6.686805 10.484319 38 1 0 0.469768 5.590349 11.990851 39 1 0 3.104856 4.860923 8.684476 40 1 0 1.490003 5.946567 7.168347 41 1 0 1.939328 8.473083 2.378998 42 1 0 0.526714 10.869004 -0.869541 43 1 0 -1.338839 11.711819 0.596616 44 1 0 -0.907940 10.830791 5.206124 45 1 0 0.197119 9.919347 6.241630 46 1 0 -0.406003 6.452277 3.720478 47 1 0 -2.172319 6.512828 3.626472 48 1 0 -1.194017 7.384732 2.440861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844588 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649284 4.215698 4.782661 0.000000 5 N 5.381026 3.409284 5.618997 3.010769 0.000000 6 N 6.196251 4.676300 5.738298 3.116387 1.348558 7 N 7.487596 4.510272 5.761688 4.812965 2.185662 8 N 2.551202 5.225141 7.394476 2.798492 4.521407 9 N 9.328919 12.571104 13.225184 9.010476 10.429970 10 C 7.360139 5.139218 5.791532 4.236095 2.076466 11 C 6.299327 3.296324 5.629764 4.135101 1.343035 12 C 3.966177 2.905771 5.891891 2.415143 1.441834 13 C 3.993364 2.857066 4.868387 1.404375 2.493453 14 C 2.844227 3.065795 5.789565 2.437040 3.823110 15 C 3.753388 3.991356 5.465171 2.907490 5.033197 16 C 1.731700 4.204735 7.105282 2.957839 4.299813 17 C 1.712212 6.239962 9.476325 4.995080 5.949121 18 C 2.538591 6.273382 8.764437 4.102710 5.464254 19 C 8.172339 11.460728 12.317711 7.981815 9.425120 20 C 3.975781 7.546334 9.493911 4.777146 6.239563 21 C 4.689042 8.628714 10.861266 6.112357 7.259496 22 C 6.060377 9.844514 11.674403 6.989790 8.194663 23 C 6.749591 10.109040 11.264703 6.774060 8.244280 24 C 6.283785 9.208952 9.954455 5.600760 7.364243 25 C 4.971587 7.899454 8.997282 4.467665 6.313423 26 C 5.202645 2.364317 3.615052 2.348556 2.872230 27 C 6.351998 3.614044 2.343183 2.638607 3.661516 28 C 7.502220 4.067178 1.343407 4.019805 4.604369 29 C 7.738229 3.611850 2.346847 4.929152 4.933289 30 C 6.830044 2.344243 3.602206 4.779945 4.374143 31 C 5.527656 1.356269 4.054578 3.668434 3.340597 32 H 8.278080 6.185882 6.180681 4.913241 3.114602 33 H 6.214724 2.660758 5.870618 4.673432 2.126149 34 H 4.146274 4.754666 5.716504 0.972072 3.441639 35 H 2.843361 2.357975 6.089106 3.348225 4.013587 36 H 2.443089 7.129096 10.549789 6.052254 6.849066 37 H 4.411444 8.642871 11.384171 6.627357 7.500460 38 H 6.754416 10.701768 12.725913 8.015782 9.050625 39 H 7.106549 9.648446 9.800297 5.768640 7.685586 40 H 4.913993 7.288292 7.977665 3.592766 5.782907 41 H 6.502488 4.497863 2.584180 2.245943 3.927264 42 H 8.762177 4.498407 2.586498 5.968666 5.893116 43 H 7.264993 2.557231 4.498852 5.744075 5.027239 44 H 3.697160 2.322664 6.407238 3.345404 2.051715 45 H 3.622448 3.890770 6.706719 2.571384 2.056594 46 H 4.225124 4.805216 5.411463 2.564165 5.211197 47 H 3.539554 4.577297 6.402701 3.901768 5.932277 48 H 4.648275 3.725636 4.679559 3.268535 5.181230 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844693 6.685060 0.000000 9 N 9.800621 12.008843 7.607229 0.000000 10 C 1.318834 1.356036 6.146612 10.855200 0.000000 11 C 2.201665 1.318032 5.759855 11.721643 2.082380 12 C 2.439070 3.586825 3.289174 9.913017 3.466703 13 C 3.202035 4.418097 2.955680 9.964665 4.225426 14 C 4.645020 5.818810 2.463786 10.009260 5.716109 15 C 5.693737 6.888560 3.133564 10.287184 6.728300 16 C 4.967975 6.462351 1.301272 8.865905 6.185767 17 C 6.454841 8.095321 2.300780 7.744556 7.708659 18 C 5.732436 7.613917 1.376304 6.844106 7.037344 19 C 8.875116 11.091645 6.465481 1.159261 9.984246 20 C 6.211040 8.284322 2.455642 5.378069 7.506472 21 C 7.213153 9.244998 3.729028 4.819456 8.466437 22 C 7.956896 10.070571 4.867338 3.501111 9.165542 23 C 7.822244 10.031974 5.070937 2.586498 9.002267 24 C 6.908652 9.155200 4.228779 3.502167 8.105212 25 C 6.045291 8.245327 2.849416 4.821269 7.313468 26 C 3.632376 4.166416 4.412012 11.316105 4.266775 27 C 4.012311 4.538962 5.170778 11.532293 4.476991 28 C 4.977523 4.960440 6.513290 12.857296 5.135854 29 C 5.566549 5.072350 7.180493 13.915872 5.588298 30 C 5.295722 4.731798 6.659310 13.745453 5.415141 31 C 4.379647 4.266368 5.336993 12.507550 4.775107 32 H 2.094258 2.144530 6.876233 10.879768 1.077355 33 H 3.224549 2.146541 6.090059 12.472469 3.140075 34 H 3.485814 5.403763 1.970504 8.147481 4.730776 35 H 5.066325 5.870416 3.315025 10.915242 6.009330 36 H 7.341699 8.952941 3.340348 7.705037 8.574184 37 H 7.603989 9.498280 4.074760 5.620175 8.837402 38 H 8.823242 10.887628 5.825355 3.481972 9.999521 39 H 7.091758 9.350349 4.862273 3.484480 8.222573 40 H 5.509806 7.694866 2.492167 5.633038 6.771745 41 H 3.961275 4.908534 4.923701 10.758063 4.542990 42 H 6.478358 5.758536 8.249021 14.924081 6.354990 43 H 6.050904 5.203927 7.413687 14.634338 6.075001 44 H 3.282402 3.901272 3.764693 10.637447 4.106548 45 H 2.613197 4.194676 2.693779 8.933690 3.810656 46 H 5.622785 7.070272 2.925500 9.532121 6.709256 47 H 6.653954 7.842345 3.442649 10.483803 7.719862 48 H 5.885557 6.796037 4.133428 11.228555 6.765422 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436324 1.547783 0.000000 14 C 4.696379 2.529180 1.560433 0.000000 15 C 5.865368 3.896805 2.549785 1.529047 0.000000 16 C 5.366270 2.891886 2.504234 1.499542 2.477739 17 C 7.055550 4.643959 4.773099 3.903977 4.683671 18 C 6.702914 4.263229 4.239920 3.656831 4.326623 19 C 10.730908 8.838390 8.884825 8.882446 9.191983 20 C 7.543675 5.242792 5.251824 4.913121 5.438540 21 C 8.526952 6.306701 6.508808 6.130936 6.726418 22 C 9.481634 7.379008 7.568502 7.321338 7.830208 23 C 9.563756 7.550165 7.588017 7.508988 7.869141 24 C 8.701066 6.691065 6.546019 6.559002 6.807605 25 C 7.655402 5.490863 5.291800 5.200811 5.507410 26 C 3.285403 2.527529 1.516868 2.516052 3.004687 27 C 4.012971 3.634663 2.525448 3.555498 3.569369 28 C 4.594275 4.770252 3.793312 4.696534 4.573527 29 C 4.610230 5.105789 4.333937 5.072115 5.081786 30 C 3.982734 4.384467 3.832074 4.406081 4.702692 31 C 3.267994 3.082675 2.547075 3.133268 3.707958 32 H 3.122398 4.452602 5.121442 6.637238 7.566270 33 H 1.077265 2.825045 3.696285 4.708097 5.894017 34 H 4.693618 2.632547 1.919702 2.485205 3.015897 35 H 4.637689 2.754618 2.157690 1.089726 2.154199 36 H 7.921199 5.584542 5.822970 4.937065 5.689265 37 H 8.699767 6.482642 6.813171 6.306004 7.011220 38 H 10.306119 8.250290 8.534659 8.253743 8.806873 39 H 9.007015 7.137799 6.876280 7.026591 7.142724 40 H 7.115788 4.987082 4.558908 4.567111 4.734417 41 H 4.517778 3.892139 2.721474 3.781401 3.656761 42 H 5.433606 6.152779 5.413272 6.115520 6.038226 43 H 4.441310 5.042811 4.676275 5.094426 5.453786 44 H 2.642313 1.086435 2.182589 2.664604 4.135036 45 H 3.274046 1.087406 2.157157 2.844983 4.211323 46 H 6.178745 4.173371 2.770777 2.157402 1.088295 47 H 6.753103 4.686827 3.498804 2.163998 1.088418 48 H 5.816563 4.236165 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598630 5.684847 0.000000 20 C 3.586408 2.530903 1.466113 4.218809 0.000000 21 C 4.713985 3.015916 2.496426 3.708662 1.398726 22 C 5.964502 4.393017 3.763986 2.446815 2.417086 23 C 6.305802 5.195763 4.257615 1.427237 2.791573 24 C 5.520897 4.937780 3.753298 2.446975 2.417452 25 C 4.140234 3.760635 2.478906 3.709736 1.398107 26 C 3.835226 6.192162 5.724317 10.263400 6.737371 27 C 4.829023 7.189601 6.533417 10.541571 7.367423 28 C 6.072253 8.468130 7.877779 11.884951 8.743559 29 C 6.522444 8.910947 8.509078 12.905198 9.520548 30 C 5.828073 8.133089 7.910505 12.686972 9.048359 31 C 4.498945 6.780099 6.559992 11.430305 7.715592 32 H 7.054998 8.491502 7.722547 10.091745 8.026206 33 H 5.476279 7.188343 7.020930 11.444613 8.013689 34 H 2.477797 4.222193 3.211612 7.092534 3.809383 35 H 2.117408 4.259054 4.326420 9.774867 5.691086 36 H 3.478919 1.076091 2.207045 6.598469 2.933860 37 H 4.824918 2.719835 2.721745 4.570932 2.155494 38 H 6.851601 5.051569 4.634997 2.666802 3.396735 39 H 6.157436 5.875396 4.619372 2.667673 3.397083 40 H 3.755497 4.031168 2.676361 4.581131 2.144024 41 H 4.849690 7.105761 6.273068 9.809499 6.926049 42 H 7.579714 9.970713 9.581139 13.927792 10.589093 43 H 6.472937 8.681431 8.600557 13.558817 9.809219 44 H 3.045687 4.663144 4.600424 9.538705 5.745194 45 H 2.629419 3.927514 3.453222 7.856564 4.313495 46 H 2.745255 4.784266 4.142023 8.473445 5.015591 47 H 2.699373 4.527248 4.395820 9.380052 5.560169 48 H 3.427709 5.714060 5.375584 10.150992 6.475627 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015900 9.055257 9.003813 7.891238 6.680187 27 C 8.708973 9.622357 9.375600 8.147236 7.054316 28 C 10.085907 11.003938 10.739461 9.492787 8.420482 29 C 10.820838 11.835723 11.699297 10.512298 9.362633 30 C 10.278478 11.387184 11.411156 10.322181 9.090538 31 C 8.922154 10.050142 10.129322 9.089887 7.830310 32 H 8.945916 9.509460 9.230376 8.339620 7.699782 33 H 8.978978 10.029803 10.218225 9.385284 8.257468 34 H 5.153449 6.031259 5.848692 4.709244 3.525530 35 H 6.801672 8.063661 8.378198 7.512120 6.140205 36 H 2.910891 4.235714 5.266984 5.287548 4.292786 37 H 1.080678 2.126283 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862539 3.399314 2.150517 1.080279 2.141602 40 H 3.385980 3.861934 3.384332 2.136881 1.079676 41 H 8.290050 9.091648 8.712548 7.427753 6.432361 42 H 11.895506 12.901763 12.739633 11.533224 10.403173 43 H 10.988153 12.147113 12.256038 11.217135 9.955631 44 H 6.706021 7.876836 8.209123 7.450292 6.202391 45 H 5.305780 6.352943 6.569277 5.800834 4.634878 46 H 6.365126 7.340216 7.213001 6.060424 4.840752 47 H 6.750593 7.895013 8.042818 7.080918 5.780460 48 H 7.781873 8.869203 8.853060 7.736139 6.466570 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385750 1.380329 32 H 5.149617 5.149226 5.730179 6.281014 6.275878 33 H 3.380927 4.288237 4.716008 4.429888 3.545419 34 H 3.182047 3.591198 4.972926 5.854772 5.615181 35 H 2.708617 3.937672 4.875912 4.948123 4.036924 36 H 7.235130 8.258238 9.529976 9.937615 9.111296 37 H 8.323980 9.154072 10.513227 11.133260 10.468549 38 H 10.034900 10.648838 12.031280 12.830902 12.334171 39 H 8.109410 8.183268 9.480731 10.594548 10.544420 40 H 5.853448 6.107330 7.455481 8.452936 8.277099 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396152 2.140283 1.079621 2.158441 43 H 3.400768 3.862819 3.371301 2.159251 1.079847 44 H 2.896234 4.194362 5.172797 5.233396 4.260443 45 H 3.444035 4.433391 5.669202 6.124976 5.452127 46 H 3.360006 3.612952 4.718065 5.485961 5.324534 47 H 3.996496 4.612451 5.524011 5.913600 5.448415 48 H 2.664220 3.039706 3.796372 4.215550 3.950414 31 32 33 34 35 31 C 0.000000 32 H 5.733476 0.000000 33 H 2.923010 4.152120 0.000000 34 H 4.416674 5.373890 5.236185 0.000000 35 H 2.802293 7.008356 4.401449 3.493623 0.000000 36 H 7.761626 9.337874 8.024353 5.258283 5.199080 37 H 9.094261 9.389621 9.049095 5.699757 6.827039 38 H 10.982660 10.326573 10.833204 7.060544 8.936073 39 H 9.384652 8.349659 9.759193 4.970034 8.039363 40 H 7.073611 7.171905 7.730731 2.701242 5.585706 41 H 3.358152 5.069549 4.986178 3.153180 4.414158 42 H 3.376682 6.966382 5.203464 6.903964 5.945639 43 H 2.129215 6.955957 3.776904 6.532769 4.528225 44 H 2.969389 5.152375 2.546131 3.532449 2.452458 45 H 4.131318 4.677436 3.708981 2.391553 3.254604 46 H 4.352977 7.437635 6.384551 2.558640 3.053945 47 H 4.501068 8.581888 6.690657 3.844829 2.509811 48 H 3.199779 7.601564 5.768435 3.657281 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266501 0.000000 38 H 4.687854 2.450184 0.000000 39 H 6.302265 4.943057 4.290438 0.000000 40 H 4.766379 4.285162 4.942096 2.466784 0.000000 41 H 8.179011 8.846161 10.141867 7.359702 5.433510 42 H 10.992787 12.211345 13.901695 11.576835 9.474490 43 H 9.606761 11.093456 13.060323 11.493246 9.188478 44 H 5.523659 6.713977 8.682904 7.990043 5.784124 45 H 4.824692 5.494362 7.201951 6.325353 4.279408 46 H 5.801821 6.805603 8.361158 6.284888 3.967162 47 H 5.430315 6.940097 8.820114 7.494049 5.126219 48 H 6.718578 8.074008 9.858514 7.989534 5.623291 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653855 6.242868 4.712690 0.000000 45 H 4.477376 7.181869 6.118685 1.767529 0.000000 46 H 3.373989 6.437835 6.188012 4.650857 4.329034 47 H 4.722756 6.817271 6.074885 4.768517 4.904860 48 H 3.317557 5.104883 4.705943 4.427623 4.775498 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390045 0.0703933 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4046997167 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3648545626 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000039 0.000000 0.000003 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1488. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2240 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2198. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2749 2633. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000031 0.000004299 0.000001433 2 9 0.000002426 0.000003525 0.000001617 3 9 -0.000001757 -0.000001428 -0.000000812 4 8 -0.000000794 -0.000000946 -0.000000451 5 7 0.000003818 -0.000000799 0.000000292 6 7 0.000003566 -0.000002878 -0.000000357 7 7 0.000005668 -0.000002198 0.000000196 8 7 -0.000001218 0.000000896 0.000000078 9 7 -0.000003230 -0.000006320 -0.000002711 10 6 0.000004934 -0.000003808 -0.000000273 11 6 0.000004988 -0.000000694 0.000000699 12 6 0.000002471 0.000000472 0.000000604 13 6 0.000000292 0.000000682 0.000000245 14 6 -0.000000833 0.000002556 0.000000750 15 6 -0.000003027 0.000002781 0.000000403 16 6 -0.000000765 0.000002463 0.000000676 17 6 -0.000000356 0.000002940 0.000000931 18 6 -0.000000978 0.000001105 0.000000244 19 6 -0.000002924 -0.000005015 -0.000002273 20 6 -0.000001486 -0.000000445 -0.000000416 21 6 -0.000000944 -0.000000401 -0.000000319 22 6 -0.000001394 -0.000001913 -0.000000903 23 6 -0.000002392 -0.000003490 -0.000001645 24 6 -0.000002914 -0.000003566 -0.000001701 25 6 -0.000002438 -0.000002064 -0.000001100 26 6 0.000000330 0.000000872 0.000000303 27 6 -0.000000807 -0.000000365 -0.000000220 28 6 -0.000000687 -0.000000247 -0.000000147 29 6 0.000000282 0.000001256 0.000000438 30 6 0.000001303 0.000002526 0.000001118 31 6 0.000001325 0.000002275 0.000001080 32 1 0.000005199 -0.000005146 -0.000000844 33 1 0.000005452 0.000000792 0.000001251 34 1 -0.000001005 -0.000000915 -0.000000502 35 1 0.000000003 0.000003791 0.000001299 36 1 -0.000000141 0.000003485 0.000001184 37 1 -0.000000182 0.000000807 0.000000245 38 1 -0.000001011 -0.000001856 -0.000000818 39 1 -0.000003688 -0.000004780 -0.000002277 40 1 -0.000002855 -0.000002088 -0.000001231 41 1 -0.000001590 -0.000001497 -0.000000808 42 1 0.000000274 0.000001345 0.000000479 43 1 0.000002191 0.000003638 0.000001623 44 1 0.000003175 0.000001841 0.000001193 45 1 0.000002373 0.000000003 0.000000417 46 1 -0.000003812 0.000001501 -0.000000168 47 1 -0.000003770 0.000004056 0.000000709 48 1 -0.000003102 0.000002954 0.000000467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006320 RMS 0.000002236 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 0.000000021 Search for a local minimum. Step number 147 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= -8.59D-11 DEPred=-4.67D-11 R= 1.84D+00 Trust test= 1.84D+00 RLast= 9.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-3.39739722D-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= 2.11052727D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000444 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 -0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 -0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 -0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 -0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 -0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 -0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 -0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 -0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 -0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 -0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 -0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 -0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 -0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 -0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85595 0.00000 0.00000 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-0.01043 D103 -0.00195 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D104 3.13706 0.00000 0.00000 -0.00000 -0.00000 3.13706 D105 0.02911 -0.00000 0.00000 -0.00000 -0.00000 0.02911 D106 -3.13400 -0.00000 0.00000 -0.00000 -0.00000 -3.13400 D107 -3.11849 0.00000 0.00000 0.00000 0.00000 -3.11849 D108 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D109 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D110 -0.00111 -0.00000 0.00000 0.00000 0.00000 -0.00111 D111 0.00276 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D112 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D113 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13831 D114 -0.00169 -0.00000 0.00000 0.00000 0.00000 -0.00169 D115 0.00455 -0.00000 0.00000 -0.00000 -0.00000 0.00455 D116 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D117 -0.00481 0.00000 0.00000 0.00000 0.00000 -0.00481 D118 3.13356 -0.00000 0.00000 -0.00000 -0.00000 3.13356 D119 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12212 -0.00000 0.00000 -0.00000 -0.00000 3.12212 D122 0.00185 0.00000 0.00000 -0.00000 -0.00000 0.00185 D123 -0.01631 -0.00000 0.00000 0.00000 0.00000 -0.01631 D124 -3.13658 0.00000 0.00000 0.00000 0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-6.251231D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901835 8.101480 6.704202 2 9 0 -1.704625 11.027359 3.033244 3 9 0 2.317931 9.179450 -0.077768 4 8 0 1.178730 8.316905 4.486450 5 7 0 1.080390 11.284861 4.982750 6 7 0 2.362982 11.070287 5.339857 7 7 0 2.165355 13.019820 4.214710 8 7 0 -0.479053 7.325820 6.511558 9 7 0 3.573584 4.012761 12.031495 10 6 0 2.969490 12.137819 4.858353 11 6 0 0.983813 12.443677 4.310768 12 6 0 0.046623 10.313044 5.239232 13 6 0 0.063801 9.133619 4.237088 14 6 0 -1.256562 8.316967 4.394166 15 6 0 -1.258380 7.086936 3.485867 16 6 0 -1.425891 7.893476 5.822664 17 6 0 -2.170078 7.374666 8.070929 18 6 0 -0.876430 7.028213 7.795199 19 6 0 2.818873 4.523979 11.315288 20 6 0 0.069650 6.386334 8.713028 21 6 0 -0.205983 6.278605 10.080090 22 6 0 0.689049 5.667162 10.935964 23 6 0 1.889057 5.153210 10.434085 24 6 0 2.177846 5.258750 9.070988 25 6 0 1.273018 5.869915 8.223213 26 6 0 0.190200 9.631057 2.809689 27 6 0 1.219920 9.176785 1.992225 28 6 0 1.314266 9.633885 0.690923 29 6 0 0.417210 10.536740 0.151826 30 6 0 -0.612055 11.000287 0.959351 31 6 0 -0.703511 10.541398 2.257951 32 1 0 4.029041 12.287957 4.982862 33 1 0 0.047236 12.817223 3.931576 34 1 0 1.001548 7.861356 5.326692 35 1 0 -2.084777 8.971386 4.123431 36 1 0 -2.727149 7.231304 8.980375 37 1 0 -1.121313 6.686815 10.484320 38 1 0 0.469771 5.590359 11.990853 39 1 0 3.104851 4.860915 8.684477 40 1 0 1.489999 5.946558 7.168346 41 1 0 1.939329 8.473082 2.378996 42 1 0 0.526715 10.869009 -0.869539 43 1 0 -1.338837 11.711823 0.596620 44 1 0 -0.907939 10.830787 5.206127 45 1 0 0.197123 9.919343 6.241630 46 1 0 -0.406003 6.452274 3.720477 47 1 0 -2.172318 6.512827 3.626470 48 1 0 -1.194016 7.384731 2.440860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844585 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649284 4.215697 4.782662 0.000000 5 N 5.381024 3.409280 5.618996 3.010771 0.000000 6 N 6.196253 4.676295 5.738289 3.116387 1.348558 7 N 7.487593 4.510267 5.761692 4.812970 2.185662 8 N 2.551202 5.225140 7.394477 2.798492 4.521407 9 N 9.328919 12.571101 13.225187 9.010476 10.429969 10 C 7.360139 5.139212 5.791526 4.236097 2.076466 11 C 6.299322 3.296321 5.629770 4.135106 1.343035 12 C 3.966176 2.905770 5.891891 2.415143 1.441834 13 C 3.993364 2.857065 4.868387 1.404375 2.493453 14 C 2.844227 3.065794 5.789566 2.437040 3.823110 15 C 3.753388 3.991357 5.465173 2.907490 5.033197 16 C 1.731700 4.204733 7.105283 2.957839 4.299813 17 C 1.712212 6.239959 9.476326 4.995080 5.949119 18 C 2.538590 6.273379 8.764438 4.102710 5.464254 19 C 8.172339 11.460726 12.317714 7.981816 9.425119 20 C 3.975781 7.546331 9.493912 4.777146 6.239562 21 C 4.689042 8.628710 10.861267 6.112357 7.259492 22 C 6.060376 9.844510 11.674405 6.989790 8.194660 23 C 6.749591 10.109037 11.264706 6.774061 8.244279 24 C 6.283785 9.208951 9.954459 5.600762 7.364245 25 C 4.971587 7.899453 8.997286 4.467667 6.313426 26 C 5.202645 2.364317 3.615052 2.348556 2.872229 27 C 6.351998 3.614043 2.343183 2.638607 3.661515 28 C 7.502219 4.067178 1.343407 4.019805 4.604367 29 C 7.738228 3.611850 2.346847 4.929152 4.933287 30 C 6.830043 2.344243 3.602206 4.779945 4.374139 31 C 5.527655 1.356269 4.054578 3.668434 3.340594 32 H 8.278082 6.185875 6.180671 4.913242 3.114602 33 H 6.214717 2.660758 5.870630 4.673438 2.126148 34 H 4.146274 4.754665 5.716504 0.972072 3.441641 35 H 2.843361 2.357975 6.089106 3.348225 4.013586 36 H 2.443089 7.129092 10.549790 6.052254 6.849064 37 H 4.411443 8.642865 11.384171 6.627355 7.500453 38 H 6.754416 10.701762 12.725914 8.015780 9.050619 39 H 7.106549 9.648447 9.800303 5.768643 7.685591 40 H 4.913993 7.288294 7.977671 3.592770 5.782913 41 H 6.502489 4.497863 2.584180 2.245944 3.927265 42 H 8.762176 4.498407 2.586498 5.968667 5.893113 43 H 7.264991 2.557231 4.498852 5.744075 5.027236 44 H 3.697156 2.322665 6.407239 3.345403 2.051715 45 H 3.622449 3.890770 6.706718 2.571384 2.056594 46 H 4.225124 4.805217 5.411466 2.564165 5.211198 47 H 3.539555 4.577297 6.402703 3.901768 5.932277 48 H 4.648275 3.725638 4.679559 3.268534 5.181230 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844696 6.685061 0.000000 9 N 9.800624 12.008844 7.607229 0.000000 10 C 1.318834 1.356036 6.146615 10.855204 0.000000 11 C 2.201666 1.318032 5.759854 11.721641 2.082381 12 C 2.439070 3.586825 3.289172 9.913014 3.466703 13 C 3.202033 4.418098 2.955679 9.964664 4.225426 14 C 4.645019 5.818810 2.463786 10.009260 5.716109 15 C 5.693735 6.888562 3.133564 10.287186 6.728300 16 C 4.967977 6.462350 1.301272 8.865905 6.185768 17 C 6.454843 8.095318 2.300780 7.744556 7.708660 18 C 5.732439 7.613916 1.376304 6.844106 7.037346 19 C 8.875120 11.091646 6.465481 1.159261 9.984250 20 C 6.211044 8.284322 2.455642 5.378069 7.506476 21 C 7.213155 9.244993 3.729027 4.819456 8.466437 22 C 7.956898 10.070567 4.867338 3.501111 9.165543 23 C 7.822248 10.031975 5.070937 2.586498 9.002272 24 C 6.908659 9.155206 4.228779 3.502167 8.105220 25 C 6.045298 8.245332 2.849416 4.821269 7.313476 26 C 3.632370 4.166417 4.412012 11.316105 4.266771 27 C 4.012304 4.538965 5.170779 11.532294 4.476987 28 C 4.977514 4.960442 6.513290 12.857298 5.135847 29 C 5.566539 5.072348 7.180493 13.915873 5.588290 30 C 5.295713 4.731795 6.659309 13.745452 5.415133 31 C 4.379640 4.266365 5.336993 12.507549 4.775100 32 H 2.094259 2.144530 6.876237 10.879776 1.077355 33 H 3.224549 2.146541 6.090057 12.472464 3.140075 34 H 3.485816 5.403767 1.970504 8.147481 4.730779 35 H 5.066324 5.870415 3.315025 10.915241 6.009328 36 H 7.341702 8.952937 3.340348 7.705037 8.574185 37 H 7.603988 9.498271 4.074759 5.620175 8.837399 38 H 8.823242 10.887621 5.825355 3.481972 9.999519 39 H 7.091767 9.350359 4.862274 3.484480 8.222584 40 H 5.509816 7.694876 2.492168 5.633038 6.771756 41 H 3.961269 4.908539 4.923703 10.758066 4.542988 42 H 6.478348 5.758534 8.249022 14.924082 6.354981 43 H 6.050895 5.203921 7.413687 14.634336 6.074992 44 H 3.282403 3.901271 3.764689 10.637442 4.106548 45 H 2.613199 4.194675 2.693778 8.933685 3.810657 46 H 5.622784 7.070276 2.925500 9.532122 6.709257 47 H 6.653952 7.842346 3.442650 10.483805 7.719862 48 H 5.885553 6.796039 4.133428 11.228556 6.765420 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436327 1.547783 0.000000 14 C 4.696379 2.529180 1.560433 0.000000 15 C 5.865370 3.896805 2.549785 1.529047 0.000000 16 C 5.366269 2.891885 2.504234 1.499542 2.477739 17 C 7.055545 4.643957 4.773098 3.903977 4.683672 18 C 6.702911 4.263227 4.239920 3.656831 4.326624 19 C 10.730906 8.838387 8.884825 8.882446 9.191984 20 C 7.543672 5.242789 5.251823 4.913121 5.438541 21 C 8.526946 6.306695 6.508806 6.130935 6.726419 22 C 9.481628 7.379003 7.568500 7.321338 7.830210 23 C 9.563754 7.550162 7.588016 7.508988 7.869142 24 C 8.701068 6.691065 6.546020 6.559003 6.807606 25 C 7.655404 5.490863 5.291801 5.200811 5.507410 26 C 3.285406 2.527528 1.516868 2.516052 3.004688 27 C 4.012976 3.634662 2.525448 3.555499 3.569370 28 C 4.594281 4.770251 3.793312 4.696534 4.573529 29 C 4.610233 5.105789 4.333937 5.072115 5.081788 30 C 3.982734 4.384466 3.832074 4.406081 4.702694 31 C 3.267995 3.082675 2.547075 3.133268 3.707959 32 H 3.122399 4.452602 5.121441 6.637238 7.566269 33 H 1.077265 2.825045 3.696289 4.708098 5.894020 34 H 4.693621 2.632547 1.919702 2.485205 3.015897 35 H 4.637688 2.754618 2.157690 1.089726 2.154199 36 H 7.921193 5.584539 5.822969 4.937065 5.689266 37 H 8.699756 6.482635 6.813167 6.306003 7.011222 38 H 10.306110 8.250284 8.534657 8.253743 8.806874 39 H 9.007021 7.137800 6.876282 7.026592 7.142724 40 H 7.115795 4.987085 4.558911 4.567112 4.734417 41 H 4.517785 3.892139 2.721474 3.781401 3.656761 42 H 5.433609 6.152778 5.413272 6.115520 6.038228 43 H 4.441308 5.042810 4.676274 5.094426 5.453788 44 H 2.642312 1.086435 2.182589 2.664603 4.135035 45 H 3.274045 1.087406 2.157157 2.844984 4.211324 46 H 6.178749 4.173371 2.770778 2.157402 1.088295 47 H 6.753104 4.686827 3.498804 2.163998 1.088418 48 H 5.816566 4.236165 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598629 5.684846 0.000000 20 C 3.586408 2.530903 1.466113 4.218809 0.000000 21 C 4.713985 3.015916 2.496425 3.708662 1.398726 22 C 5.964501 4.393017 3.763986 2.446815 2.417086 23 C 6.305802 5.195763 4.257614 1.427237 2.791572 24 C 5.520898 4.937780 3.753298 2.446975 2.417452 25 C 4.140234 3.760635 2.478906 3.709736 1.398107 26 C 3.835226 6.192161 5.724317 10.263399 6.737371 27 C 4.829024 7.189602 6.533418 10.541573 7.367424 28 C 6.072253 8.468130 7.877780 11.884953 8.743560 29 C 6.522444 8.910946 8.509078 12.905198 9.520549 30 C 5.828072 8.133087 7.910504 12.686972 9.048359 31 C 4.498945 6.780097 6.559991 11.430304 7.715591 32 H 7.055000 8.491505 7.722551 10.091753 8.026211 33 H 5.476277 7.188334 7.020924 11.444608 8.013683 34 H 2.477798 4.222194 3.211613 7.092534 3.809383 35 H 2.117408 4.259054 4.326419 9.774867 5.691086 36 H 3.478919 1.076091 2.207045 6.598468 2.933859 37 H 4.824918 2.719835 2.721745 4.570932 2.155494 38 H 6.851600 5.051569 4.634997 2.666802 3.396735 39 H 6.157437 5.875395 4.619372 2.667673 3.397083 40 H 3.755498 4.031168 2.676361 4.581131 2.144024 41 H 4.849691 7.105762 6.273069 9.809502 6.926051 42 H 7.579714 9.970713 9.581139 13.927793 10.589093 43 H 6.472936 8.681428 8.600556 13.558816 9.809218 44 H 3.045683 4.663138 4.600419 9.538700 5.745189 45 H 2.629419 3.927513 3.453220 7.856559 4.313492 46 H 2.745255 4.784267 4.142024 8.473447 5.015592 47 H 2.699373 4.527250 4.395821 9.380055 5.560171 48 H 3.427709 5.714060 5.375585 10.150993 6.475627 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015898 9.055256 9.003813 7.891240 6.680189 27 C 8.708973 9.622357 9.375602 8.147239 7.054319 28 C 10.085907 11.003938 10.739462 9.492790 8.420485 29 C 10.820836 11.835722 11.699298 10.512300 9.362636 30 C 10.278475 11.387181 11.411155 10.322182 9.090540 31 C 8.922151 10.050139 10.129321 9.089887 7.830311 32 H 8.945919 9.509463 9.230383 8.339631 7.699792 33 H 8.978968 10.029793 10.218220 9.385285 8.257468 34 H 5.153448 6.031259 5.848692 4.709246 3.525532 35 H 6.801671 8.063660 8.378197 7.512120 6.140206 36 H 2.910891 4.235714 5.266983 5.287548 4.292786 37 H 1.080678 2.126283 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862539 3.399314 2.150516 1.080279 2.141602 40 H 3.385980 3.861934 3.384332 2.136881 1.079676 41 H 8.290050 9.091649 8.712551 7.427757 6.432365 42 H 11.895505 12.901763 12.739634 11.533227 10.403175 43 H 10.988149 12.147110 12.256037 11.217136 9.955632 44 H 6.706013 7.876828 8.209118 7.450289 6.202389 45 H 5.305774 6.352937 6.569273 5.800832 4.634877 46 H 6.365127 7.340217 7.213002 6.060424 4.840752 47 H 6.750596 7.895016 8.042820 7.080919 5.780461 48 H 7.781874 8.869204 8.853061 7.736139 6.466570 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398479 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385750 1.380329 32 H 5.149612 5.149220 5.730170 6.281003 6.275868 33 H 3.380935 4.288247 4.716019 4.429898 3.545426 34 H 3.182047 3.591198 4.972927 5.854772 5.615181 35 H 2.708616 3.937671 4.875911 4.948122 4.036923 36 H 7.235129 8.258238 9.529976 9.937614 9.111294 37 H 8.323976 9.154070 10.513225 11.133257 10.468544 38 H 10.034897 10.648837 12.031280 12.830900 12.334168 39 H 8.109413 8.183272 9.480736 10.594552 10.544423 40 H 5.853452 6.107335 7.455486 8.452940 8.277102 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400768 3.862819 3.371302 2.159251 1.079847 44 H 2.896234 4.194362 5.172798 5.233397 4.260444 45 H 3.444034 4.433390 5.669201 6.124976 5.452126 46 H 3.360007 3.612954 4.718068 5.485964 5.324537 47 H 3.996496 4.612452 5.524012 5.913601 5.448416 48 H 2.664220 3.039707 3.796373 4.215552 3.950416 31 32 33 34 35 31 C 0.000000 32 H 5.733468 0.000000 33 H 2.923016 4.152120 0.000000 34 H 4.416674 5.373893 5.236189 0.000000 35 H 2.802293 7.008355 4.401448 3.493623 0.000000 36 H 7.761624 9.337877 8.024342 5.258284 5.199080 37 H 9.094257 9.389621 9.049081 5.699756 6.827038 38 H 10.982656 10.326575 10.833191 7.060543 8.936072 39 H 9.384655 8.349673 9.759197 4.970036 8.039364 40 H 7.073614 7.171919 7.730736 2.701246 5.585707 41 H 3.358152 5.069545 4.986189 3.153181 4.414158 42 H 3.376682 6.966370 5.203475 6.903964 5.945638 43 H 2.129215 6.955945 3.776909 6.532769 4.528224 44 H 2.969390 5.152375 2.546128 3.532448 2.452457 45 H 4.131318 4.677438 3.708979 2.391551 3.254606 46 H 4.352978 7.437635 6.384556 2.558639 3.053945 47 H 4.501069 8.581887 6.690659 3.844829 2.509810 48 H 3.199781 7.601561 5.768441 3.657280 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266502 0.000000 38 H 4.687854 2.450184 0.000000 39 H 6.302264 4.943057 4.290438 0.000000 40 H 4.766378 4.285162 4.942096 2.466784 0.000000 41 H 8.179011 8.846160 10.141868 7.359707 5.433516 42 H 10.992786 12.211342 13.901693 11.576840 9.474494 43 H 9.606759 11.093451 13.060319 11.493248 9.188481 44 H 5.523653 6.713967 8.682895 7.990042 5.784125 45 H 4.824691 5.494354 7.201944 6.325352 4.279410 46 H 5.801822 6.805604 8.361160 6.284888 3.967161 47 H 5.430317 6.940100 8.820118 7.494049 5.126218 48 H 6.718579 8.074009 9.858515 7.989535 5.623291 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653856 6.242869 4.712691 0.000000 45 H 4.477375 7.181868 6.118685 1.767529 0.000000 46 H 3.373991 6.437838 6.188014 4.650856 4.329034 47 H 4.722757 6.817273 6.074886 4.768516 4.904861 48 H 3.317557 5.104885 4.705945 4.427623 4.775498 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390046 0.0703933 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4048134722 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3649683163 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000005 0.000000 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2355. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 3400 3324. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2355. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1213 314. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 A.U. after 2 cycles NFock= 2 Conv=0.95D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000020 0.000004345 0.000001460 2 9 0.000002366 0.000003546 0.000001641 3 9 -0.000001818 -0.000001405 -0.000000761 4 8 -0.000000725 -0.000000978 -0.000000468 5 7 0.000003744 -0.000000859 0.000000304 6 7 0.000003775 -0.000002797 -0.000000219 7 7 0.000005643 -0.000002274 0.000000116 8 7 -0.000001146 0.000000866 0.000000175 9 7 -0.000003277 -0.000006303 -0.000002761 10 6 0.000004847 -0.000003846 -0.000000202 11 6 0.000005079 -0.000000547 0.000000536 12 6 0.000002369 0.000000409 0.000000631 13 6 0.000000269 0.000000632 0.000000329 14 6 -0.000000801 0.000002546 0.000000736 15 6 -0.000003035 0.000002770 0.000000403 16 6 -0.000000847 0.000002476 0.000000645 17 6 -0.000000296 0.000002883 0.000000885 18 6 -0.000000967 0.000001094 0.000000358 19 6 -0.000002594 -0.000005224 -0.000001962 20 6 -0.000001507 -0.000000421 -0.000000449 21 6 -0.000000987 -0.000000383 -0.000000465 22 6 -0.000001669 -0.000001814 -0.000000828 23 6 -0.000002456 -0.000003447 -0.000001726 24 6 -0.000002872 -0.000003506 -0.000001976 25 6 -0.000002543 -0.000001980 -0.000001092 26 6 0.000000418 0.000000806 0.000000345 27 6 -0.000000713 -0.000000392 -0.000000322 28 6 -0.000000708 -0.000000216 -0.000000174 29 6 0.000000333 0.000001193 0.000000466 30 6 0.000001342 0.000002530 0.000001022 31 6 0.000001224 0.000002389 0.000001043 32 1 0.000005161 -0.000005145 -0.000000841 33 1 0.000005450 0.000000791 0.000001227 34 1 -0.000001026 -0.000000897 -0.000000515 35 1 -0.000000019 0.000003819 0.000001288 36 1 -0.000000133 0.000003480 0.000001152 37 1 -0.000000160 0.000000765 0.000000251 38 1 -0.000001006 -0.000001897 -0.000000760 39 1 -0.000003624 -0.000004790 -0.000002265 40 1 -0.000002830 -0.000002082 -0.000001204 41 1 -0.000001598 -0.000001488 -0.000000790 42 1 0.000000263 0.000001336 0.000000505 43 1 0.000002181 0.000003634 0.000001631 44 1 0.000003154 0.000001867 0.000001190 45 1 0.000002386 -0.000000017 0.000000443 46 1 -0.000003800 0.000001506 -0.000000162 47 1 -0.000003766 0.000004066 0.000000716 48 1 -0.000003099 0.000002958 0.000000445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006303 RMS 0.000002235 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 0.000000066 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 Trust test= 0.00D+00 RLast= 1.76D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-7.77084665D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052728D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003817 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 -0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65389 R6 1.83695 -0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 -0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 -0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 0.00000 0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 -0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 -0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 -0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 -0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 -0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 -0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 -0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 -0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 -0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85596 -0.00000 0.00000 -0.00000 -0.00000 1.85595 A3 1.91577 0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12652 -0.00000 0.00000 -0.00000 -0.00000 2.12652 A5 2.23828 0.00000 0.00000 0.00000 0.00000 2.23828 A6 1.78433 -0.00000 0.00000 -0.00000 -0.00000 1.78433 A7 1.78512 0.00000 0.00000 0.00000 0.00000 1.78512 A8 1.95843 0.00000 0.00000 0.00000 0.00000 1.95843 A9 2.01205 0.00000 0.00000 0.00000 0.00000 2.01205 A10 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A11 2.15007 -0.00000 0.00000 0.00000 0.00000 2.15007 A12 1.92748 -0.00000 0.00000 0.00000 0.00000 1.92748 A13 2.13866 0.00000 0.00000 0.00000 0.00000 2.13866 A14 2.21698 -0.00000 0.00000 -0.00000 -0.00000 2.21698 A15 1.97194 -0.00000 0.00000 -0.00000 -0.00000 1.97194 A16 1.87898 0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.88470 0.00000 0.00000 -0.00000 -0.00000 1.88470 A18 1.93174 -0.00000 0.00000 0.00000 0.00000 1.93174 A19 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A20 1.89888 -0.00000 0.00000 0.00000 0.00000 1.89888 A21 1.91452 0.00000 0.00000 -0.00000 -0.00000 1.91451 A22 1.92787 -0.00000 0.00000 0.00000 0.00000 1.92787 A23 1.86674 0.00000 0.00000 -0.00000 -0.00000 1.86674 A24 1.90099 0.00000 0.00000 0.00000 0.00000 1.90099 A25 1.93940 -0.00000 0.00000 0.00000 0.00000 1.93940 A26 1.91438 -0.00000 0.00000 -0.00000 -0.00000 1.91438 A27 1.94144 -0.00000 0.00000 0.00000 0.00000 1.94144 A28 1.91691 0.00000 0.00000 0.00000 0.00000 1.91691 A29 1.87947 -0.00000 0.00000 0.00000 0.00000 1.87947 A30 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A31 1.91199 0.00000 0.00000 0.00000 0.00000 1.91199 A32 1.89700 0.00000 0.00000 0.00000 0.00000 1.89700 A33 1.91786 -0.00000 0.00000 -0.00000 -0.00000 1.91786 A34 1.92685 -0.00000 0.00000 -0.00000 -0.00000 1.92685 A35 1.92851 0.00000 0.00000 0.00000 0.00000 1.92852 A36 1.89886 0.00000 0.00000 0.00000 0.00000 1.89886 A37 1.89673 0.00000 0.00000 -0.00000 -0.00000 1.89673 A38 1.89439 0.00000 0.00000 0.00000 0.00000 1.89439 A39 1.98566 -0.00000 0.00000 -0.00000 -0.00000 1.98566 A40 2.14989 0.00000 0.00000 0.00000 0.00000 2.14989 A41 2.14761 -0.00000 0.00000 -0.00000 -0.00000 2.14761 A42 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A43 2.10589 -0.00000 0.00000 -0.00000 -0.00000 2.10588 A44 2.24779 -0.00000 0.00000 0.00000 0.00000 2.24780 A45 1.98937 -0.00000 0.00000 -0.00000 -0.00000 1.98937 A46 2.08545 -0.00000 0.00000 -0.00000 -0.00000 2.08545 A47 2.20833 0.00000 0.00000 0.00000 0.00000 2.20833 A48 2.11579 0.00000 0.00000 0.00000 0.00000 2.11579 A49 2.09186 -0.00000 0.00000 0.00000 0.00000 2.09186 A50 2.07553 0.00000 0.00000 -0.00000 -0.00000 2.07553 A51 2.10838 0.00000 0.00000 0.00000 0.00000 2.10838 A52 2.09833 0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07639 -0.00000 0.00000 -0.00000 -0.00000 2.07639 A54 2.09019 -0.00000 0.00000 0.00000 0.00000 2.09019 A55 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A56 2.09266 -0.00000 0.00000 -0.00000 -0.00000 2.09266 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A59 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A60 2.09020 -0.00000 0.00000 0.00000 0.00000 2.09020 A61 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A62 2.10026 0.00000 0.00000 -0.00000 -0.00000 2.10026 A63 2.10810 0.00000 0.00000 0.00000 0.00000 2.10810 A64 2.08179 -0.00000 0.00000 0.00000 0.00000 2.08179 A65 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A66 2.10319 0.00000 0.00000 -0.00000 -0.00000 2.10319 A67 2.13501 -0.00000 0.00000 0.00000 0.00000 2.13501 A68 2.04497 0.00000 0.00000 -0.00000 -0.00000 2.04497 A69 2.08945 -0.00000 0.00000 -0.00000 -0.00000 2.08945 A70 2.09013 -0.00000 0.00000 -0.00000 -0.00000 2.09013 A71 2.10361 0.00000 0.00000 0.00000 0.00000 2.10361 A72 2.06888 -0.00000 0.00000 -0.00000 -0.00000 2.06888 A73 2.07449 -0.00000 0.00000 0.00000 0.00000 2.07449 A74 2.13982 0.00000 0.00000 0.00000 0.00000 2.13982 A75 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 A76 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A77 2.12099 -0.00000 0.00000 -0.00000 -0.00000 2.12099 A78 2.07770 -0.00000 0.00000 -0.00000 -0.00000 2.07770 A79 2.12204 0.00000 0.00000 0.00000 0.00000 2.12204 A80 2.08344 0.00000 0.00000 -0.00000 -0.00000 2.08344 A81 2.07417 0.00000 0.00000 0.00000 0.00000 2.07417 A82 2.05734 0.00000 0.00000 -0.00000 -0.00000 2.05734 A83 2.15148 -0.00000 0.00000 0.00000 0.00000 2.15148 A84 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D2 3.13329 -0.00000 0.00000 -0.00001 -0.00001 3.13328 D3 0.00539 0.00000 0.00000 0.00000 0.00000 0.00539 D4 -3.11981 0.00000 0.00000 -0.00000 -0.00000 -3.11981 D5 1.23305 0.00000 0.00000 0.00001 0.00001 1.23306 D6 -0.86260 -0.00000 0.00000 0.00001 0.00001 -0.86259 D7 -2.94505 0.00000 0.00000 0.00001 0.00001 -2.94504 D8 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D9 3.07635 -0.00000 0.00000 -0.00000 -0.00000 3.07634 D10 -0.00823 0.00000 0.00000 -0.00000 -0.00000 -0.00823 D11 -3.13780 -0.00000 0.00000 0.00000 0.00000 -3.13780 D12 -3.07232 0.00000 0.00000 0.00000 0.00000 -3.07232 D13 0.08130 0.00000 0.00000 0.00001 0.00001 0.08130 D14 -1.35646 -0.00000 0.00000 -0.00004 -0.00004 -1.35650 D15 2.78834 -0.00000 0.00000 -0.00004 -0.00004 2.78830 D16 0.74081 -0.00000 0.00000 -0.00004 -0.00004 0.74077 D17 1.69925 -0.00000 0.00000 -0.00004 -0.00004 1.69921 D18 -0.43913 -0.00000 0.00000 -0.00004 -0.00004 -0.43917 D19 -2.48666 -0.00000 0.00000 -0.00004 -0.00004 -2.48670 D20 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D21 3.13065 0.00000 0.00000 -0.00000 -0.00000 3.13065 D22 -0.00196 0.00000 0.00000 -0.00000 -0.00000 -0.00196 D23 -3.13520 0.00000 0.00000 0.00000 0.00000 -3.13520 D24 0.00601 -0.00000 0.00000 0.00000 0.00000 0.00601 D25 3.13490 0.00000 0.00000 -0.00000 -0.00000 3.13490 D26 -0.00604 0.00000 0.00000 0.00000 0.00000 -0.00604 D27 -3.13898 0.00000 0.00000 0.00001 0.00001 -3.13897 D28 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D29 -3.13912 -0.00000 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D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12212 0.00000 0.00000 0.00000 0.00000 3.12212 D122 0.00185 -0.00000 0.00000 0.00000 0.00000 0.00186 D123 -0.01631 0.00000 0.00000 -0.00000 -0.00000 -0.01631 D124 -3.13658 -0.00000 0.00000 0.00000 0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.261666D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901835 8.101494 6.704216 2 9 0 -1.704637 11.027360 3.033225 3 9 0 2.317922 9.179421 -0.077766 4 8 0 1.178727 8.316931 4.486463 5 7 0 1.080393 11.284874 4.982750 6 7 0 2.362970 11.070306 5.339916 7 7 0 2.165398 13.019797 4.214685 8 7 0 -0.479052 7.325837 6.511568 9 7 0 3.573590 4.012732 12.031474 10 6 0 2.969502 12.137817 4.858394 11 6 0 0.983849 12.443665 4.310719 12 6 0 0.046611 10.313071 5.239226 13 6 0 0.063793 9.133637 4.237092 14 6 0 -1.256566 8.316982 4.394176 15 6 0 -1.258383 7.086948 3.485883 16 6 0 -1.425892 7.893494 5.822677 17 6 0 -2.170077 7.374673 8.070939 18 6 0 -0.876428 7.028222 7.795207 19 6 0 2.818878 4.523959 11.315273 20 6 0 0.069652 6.386337 8.713031 21 6 0 -0.206000 6.278554 10.080084 22 6 0 0.689032 5.667103 10.935952 23 6 0 1.889062 5.153198 10.434076 24 6 0 2.177871 5.258793 9.070987 25 6 0 1.273041 5.869964 8.223218 26 6 0 0.190192 9.631061 2.809688 27 6 0 1.219913 9.176780 1.992229 28 6 0 1.314256 9.633864 0.690921 29 6 0 0.417198 10.536710 0.151813 30 6 0 -0.612068 11.000265 0.959332 31 6 0 -0.703522 10.541392 2.257939 32 1 0 4.029050 12.287953 4.982940 33 1 0 0.047289 12.817203 3.931477 34 1 0 1.001543 7.861384 5.326705 35 1 0 -2.084784 8.971398 4.123441 36 1 0 -2.727148 7.231307 8.980384 37 1 0 -1.121348 6.686723 10.484314 38 1 0 0.469737 5.590257 11.990835 39 1 0 3.104893 4.860994 8.684478 40 1 0 1.490039 5.946647 7.168358 41 1 0 1.939323 8.473084 2.379009 42 1 0 0.526701 10.868966 -0.869557 43 1 0 -1.338852 11.711794 0.596592 44 1 0 -0.907945 10.830821 5.206104 45 1 0 0.197096 9.919377 6.241629 46 1 0 -0.406001 6.452291 3.720492 47 1 0 -2.172317 6.512835 3.626493 48 1 0 -1.194024 7.384737 2.440874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844600 0.000000 3 F 8.625721 5.410557 0.000000 4 O 4.649283 4.215699 4.782660 0.000000 5 N 5.381030 3.409304 5.619006 3.010757 0.000000 6 N 6.196235 4.676333 5.738358 3.116391 1.348559 7 N 7.487611 4.510302 5.761673 4.812934 2.185662 8 N 2.551202 5.225150 7.394467 2.798490 4.521407 9 N 9.328921 12.571124 13.225167 9.010476 10.429985 10 C 7.360133 5.139255 5.791575 4.236081 2.076466 11 C 6.299350 3.296342 5.629728 4.135069 1.343035 12 C 3.966182 2.905774 5.891894 2.415142 1.441834 13 C 3.993366 2.857067 4.868387 1.404376 2.493452 14 C 2.844228 3.065796 5.789562 2.437041 3.823111 15 C 3.753387 3.991352 5.465161 2.907494 5.033197 16 C 1.731700 4.204742 7.105277 2.957838 4.299814 17 C 1.712212 6.239978 9.476320 4.995078 5.949129 18 C 2.538591 6.273396 8.764429 4.102709 5.464261 19 C 8.172341 11.460747 12.317695 7.981816 9.425134 20 C 3.975781 7.546350 9.493900 4.777145 6.239572 21 C 4.689043 8.628748 10.861267 6.112369 7.259536 22 C 6.060377 9.844547 11.674401 6.989800 8.194702 23 C 6.749593 10.109058 11.264689 6.774060 8.244292 24 C 6.283786 9.208953 9.954427 5.600747 7.364224 25 C 4.971588 7.899452 8.997256 4.467649 6.313399 26 C 5.202648 2.364318 3.615052 2.348555 2.872238 27 C 6.351997 3.614044 2.343183 2.638606 3.661522 28 C 7.502220 4.067178 1.343407 4.019804 4.604381 29 C 7.738232 3.611850 2.346847 4.929151 4.933308 30 C 6.830051 2.344242 3.602206 4.779945 4.374164 31 C 5.527663 1.356269 4.054578 3.668434 3.340616 32 H 8.278067 6.185924 6.180750 4.913232 3.114602 33 H 6.214766 2.660759 5.870541 4.673394 2.126149 34 H 4.146269 4.754668 5.716500 0.972072 3.441629 35 H 2.843362 2.357978 6.089107 3.348226 4.013593 36 H 2.443089 7.129112 10.549784 6.052253 6.849076 37 H 4.411445 8.642921 11.384184 6.627378 7.500524 38 H 6.754417 10.701811 12.725918 8.015798 9.050681 39 H 7.106550 9.648436 9.800257 5.768617 7.685547 40 H 4.913995 7.288273 7.977626 3.592731 5.782850 41 H 6.502485 4.497863 2.584180 2.245941 3.927262 42 H 8.762180 4.498407 2.586497 5.968666 5.893136 43 H 7.265002 2.557231 4.498852 5.744075 5.027264 44 H 3.697183 2.322660 6.407232 3.345404 2.051716 45 H 3.622438 3.890767 6.706727 2.571389 2.056592 46 H 4.225124 4.805211 5.411447 2.564167 5.211192 47 H 3.539550 4.577295 6.402692 3.901770 5.932278 48 H 4.648274 3.725629 4.679551 3.268542 5.181233 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844678 6.685055 0.000000 9 N 9.800607 12.008847 7.607229 0.000000 10 C 1.318834 1.356036 6.146597 10.855182 0.000000 11 C 2.201666 1.318032 5.759859 11.721665 2.082381 12 C 2.439070 3.586824 3.289185 9.913045 3.466702 13 C 3.202050 4.418086 2.955682 9.964673 4.225430 14 C 4.645025 5.818808 2.463786 10.009260 5.716111 15 C 5.693749 6.888550 3.133559 10.287171 6.728304 16 C 4.967964 6.462351 1.301272 8.865906 6.185758 17 C 6.454820 8.095336 2.300780 7.744558 7.708648 18 C 5.732417 7.613922 1.376304 6.844107 7.037330 19 C 8.875101 11.091648 6.465481 1.159261 9.984228 20 C 6.211021 8.284326 2.455642 5.378070 7.506456 21 C 7.213161 9.245042 3.729031 4.819457 8.466453 22 C 7.956903 10.070611 4.867340 3.501112 9.165555 23 C 7.822227 10.031977 5.070937 2.586498 9.002249 24 C 6.908607 9.155163 4.228776 3.502167 8.105158 25 C 6.045241 8.245287 2.849412 4.821269 7.313413 26 C 3.632416 4.166412 4.412012 11.316109 4.266801 27 C 4.012360 4.538946 5.170773 11.532286 4.477020 28 C 4.977582 4.960433 6.513284 12.857288 5.135899 29 C 5.566612 5.072362 7.180490 13.915869 5.588355 30 C 5.295778 4.731823 6.659311 13.745459 5.415197 31 C 4.379692 4.266386 5.336997 12.507560 4.775149 32 H 2.094258 2.144530 6.876211 10.879731 1.077355 33 H 3.224550 2.146540 6.090074 12.472507 3.140075 34 H 3.485806 5.403737 1.970500 8.147483 4.730757 35 H 5.066334 5.870426 3.315026 10.915244 6.009340 36 H 7.341677 8.952961 3.340348 7.705041 8.574174 37 H 7.604019 9.498356 4.074767 5.620175 8.837446 38 H 8.823264 10.887692 5.825359 3.481973 9.999554 39 H 7.091693 9.350282 4.862268 3.484481 8.222494 40 H 5.509727 7.694786 2.492159 5.633037 6.771656 41 H 3.961314 4.908504 4.923693 10.758050 4.543004 42 H 6.478424 5.758551 8.249018 14.924077 6.355052 43 H 6.050960 5.203963 7.413691 14.634348 6.075061 44 H 3.282399 3.901277 3.764718 10.637489 4.106548 45 H 2.613184 4.194677 2.693788 8.933726 3.810649 46 H 5.622793 7.070251 2.925495 9.532103 6.709251 47 H 6.653961 7.842340 3.442641 10.483780 7.719865 48 H 5.885582 6.796030 4.133425 11.228542 6.765437 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436307 1.547783 0.000000 14 C 4.696375 2.529180 1.560432 0.000000 15 C 5.865354 3.896805 2.549785 1.529047 0.000000 16 C 5.366276 2.891890 2.504235 1.499542 2.477737 17 C 7.055578 4.643973 4.773103 3.903977 4.683665 18 C 6.702933 4.263246 4.239925 3.656831 4.326617 19 C 10.730930 8.838417 8.884833 8.882446 9.191970 20 C 7.543694 5.242813 5.251830 4.913120 5.438530 21 C 8.527011 6.306746 6.508828 6.130940 6.726404 22 C 9.481689 7.379052 7.568521 7.321342 7.830193 23 C 9.563777 7.550191 7.588024 7.508988 7.869129 24 C 8.701048 6.691068 6.546013 6.558997 6.807598 25 C 7.655379 5.490859 5.291790 5.200805 5.507405 26 C 3.285381 2.527530 1.516868 2.516051 3.004683 27 C 4.012936 3.634664 2.525448 3.555496 3.569363 28 C 4.594245 4.770254 3.793312 4.696531 4.573518 29 C 4.610213 5.105793 4.333938 5.072112 5.081776 30 C 3.982731 4.384471 3.832075 4.406079 4.702683 31 C 3.267992 3.082678 2.547076 3.133268 3.707951 32 H 3.122399 4.452601 5.121451 6.637242 7.566279 33 H 1.077265 2.825046 3.696259 4.708090 5.893993 34 H 4.693595 2.632549 1.919702 2.485203 3.015898 35 H 4.637695 2.754616 2.157689 1.089726 2.154199 36 H 7.921234 5.584556 5.822974 4.937064 5.689258 37 H 8.699857 6.482706 6.813202 6.306014 7.011205 38 H 10.306197 8.250347 8.534685 8.253749 8.806855 39 H 9.006969 7.137786 6.876264 7.026583 7.142719 40 H 7.115726 4.987051 4.558881 4.567100 4.734419 41 H 4.517737 3.892140 2.721473 3.781398 3.656756 42 H 5.433591 6.152783 5.413272 6.115517 6.038215 43 H 4.441319 5.042815 4.676275 5.094425 5.453777 44 H 2.642322 1.086435 2.182589 2.664611 4.135040 45 H 3.274053 1.087406 2.157156 2.844975 4.211320 46 H 6.178722 4.173372 2.770776 2.157402 1.088295 47 H 6.753096 4.686827 3.498804 2.163998 1.088418 48 H 5.816546 4.236165 2.804846 2.165268 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598632 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218810 0.000000 21 C 4.713989 3.015914 2.496426 3.708663 1.398727 22 C 5.964504 4.393017 3.763986 2.446816 2.417087 23 C 6.305803 5.195765 4.257615 1.427237 2.791573 24 C 5.520895 4.937783 3.753298 2.446975 2.417453 25 C 4.140231 3.760638 2.478906 3.709736 1.398107 26 C 3.835226 6.192166 5.724320 10.263403 6.737375 27 C 4.829020 7.189600 6.533414 10.541565 7.367419 28 C 6.072250 8.468128 7.877776 11.884943 8.743553 29 C 6.522443 8.910950 8.509079 12.905196 9.520548 30 C 5.828074 8.133097 7.910511 12.686979 9.048365 31 C 4.498948 6.780108 6.560000 11.430315 7.715601 32 H 7.054985 8.491480 7.722521 10.091707 8.026175 33 H 5.476295 7.188393 7.020966 11.444651 8.013725 34 H 2.477793 4.222189 3.211610 7.092536 3.809382 35 H 2.117409 4.259055 4.326422 9.774869 5.691087 36 H 3.478919 1.076091 2.207046 6.598473 2.933861 37 H 4.824925 2.719832 2.721747 4.570932 2.155494 38 H 6.851605 5.051568 4.634997 2.666803 3.396735 39 H 6.157432 5.875399 4.619372 2.667673 3.397083 40 H 3.755492 4.031173 2.676362 4.581131 2.144025 41 H 4.849685 7.105754 6.273060 9.809487 6.926039 42 H 7.579712 9.970716 9.581139 13.927788 10.589091 43 H 6.472940 8.681441 8.600566 13.558828 9.809228 44 H 3.045705 4.663177 4.600457 9.538746 5.745231 45 H 2.629413 3.927519 3.453236 7.856598 4.313518 46 H 2.745255 4.784260 4.142016 8.473429 5.015580 47 H 2.699369 4.527237 4.395808 9.380031 5.560152 48 H 3.427709 5.714055 5.375579 10.150980 6.475619 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404398 1.382375 0.000000 26 C 8.015917 9.055273 9.003816 7.891227 6.680174 27 C 8.708981 9.622363 9.375594 8.147216 7.054296 28 C 10.085915 11.003944 10.739453 9.492766 8.420460 29 C 10.820852 11.835735 11.699296 10.512281 9.362615 30 C 10.278500 11.387204 11.411162 10.322171 9.090526 31 C 8.922179 10.050165 10.129331 9.089880 7.830300 32 H 8.945916 9.509455 9.230339 8.339550 7.699712 33 H 8.979057 10.029877 10.218263 9.385281 8.257460 34 H 5.153458 6.031268 5.848693 4.709234 3.525515 35 H 6.801680 8.063668 8.378200 7.512116 6.140201 36 H 2.910887 4.235713 5.266987 5.287554 4.292793 37 H 1.080678 2.126282 3.378874 3.862813 3.393044 38 H 2.140407 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399314 2.150517 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136880 1.079676 41 H 8.290051 9.091647 8.712536 7.427729 6.432337 42 H 11.895519 12.901774 12.739629 11.533206 10.403154 43 H 10.988179 12.147139 12.256048 11.217127 9.955621 44 H 6.706083 7.876896 8.209163 7.450308 6.202402 45 H 5.305829 6.352992 6.569309 5.800843 4.634879 46 H 6.365108 7.340196 7.212986 6.060415 4.840747 47 H 6.750565 7.894984 8.042798 7.080909 5.780455 48 H 7.781862 8.869190 8.853049 7.736131 6.466565 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385749 1.380328 32 H 5.149654 5.149272 5.730247 6.281092 6.275949 33 H 3.380877 4.288170 4.715936 4.429824 3.545371 34 H 3.182046 3.591195 4.972924 5.854770 5.615181 35 H 2.708618 3.937672 4.875913 4.948124 4.036926 36 H 7.235135 8.258236 9.529975 9.937618 9.111305 37 H 8.324010 9.154092 10.513247 11.133288 10.468585 38 H 10.034924 10.648852 12.031294 12.830923 12.334202 39 H 8.109388 8.183237 9.480698 10.594518 10.544397 40 H 5.853418 6.107294 7.455445 8.452902 8.277071 41 H 2.141460 1.078118 2.141906 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400768 3.862820 3.371302 2.159251 1.079847 44 H 2.896228 4.194356 5.172791 5.233389 4.260437 45 H 3.444037 4.433397 5.669208 6.124982 5.452130 46 H 3.359998 3.612940 4.718050 5.485946 5.324522 47 H 3.996493 4.612446 5.524003 5.913591 5.448408 48 H 2.664217 3.039703 3.796364 4.215539 3.950403 31 32 33 34 35 31 C 0.000000 32 H 5.733528 0.000000 33 H 2.922971 4.152119 0.000000 34 H 4.416674 5.373871 5.236163 0.000000 35 H 2.802296 7.008369 4.401454 3.493621 0.000000 36 H 7.761636 9.337849 8.024412 5.258279 5.199082 37 H 9.094300 9.389648 9.049208 5.699774 6.827054 38 H 10.982693 10.326588 10.833303 7.060557 8.936083 39 H 9.384634 8.349561 9.759161 4.970016 8.039355 40 H 7.073585 7.171805 7.730683 2.701209 5.585696 41 H 3.358152 5.069580 4.986112 3.153176 4.414158 42 H 3.376682 6.966469 5.203401 6.903961 5.945640 43 H 2.129215 6.956032 3.776873 6.532769 4.528227 44 H 2.969383 5.152374 2.546146 3.532456 2.452461 45 H 4.131320 4.677426 3.708994 2.391559 3.254591 46 H 4.352968 7.437634 6.384519 2.558640 3.053945 47 H 4.501064 8.581894 6.690645 3.844827 2.509812 48 H 3.199770 7.601588 5.768401 3.657284 2.478302 36 37 38 39 40 36 H 0.000000 37 H 2.266488 0.000000 38 H 4.687849 2.450183 0.000000 39 H 6.302273 4.943056 4.290439 0.000000 40 H 4.766388 4.285163 4.942096 2.466783 0.000000 41 H 8.179004 8.846172 10.141872 7.359667 5.433471 42 H 10.992790 12.211372 13.901715 11.576804 9.474456 43 H 9.606773 11.093498 13.060359 11.493225 9.188452 44 H 5.523693 6.714059 8.682978 7.990044 5.784110 45 H 4.824697 5.494427 7.202012 6.325348 4.279382 46 H 5.801815 6.805583 8.361135 6.284883 3.967167 47 H 5.430303 6.940063 8.820080 7.494046 5.126229 48 H 6.718572 8.073998 9.858500 7.989528 5.623291 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517984 0.000000 44 H 4.653851 6.242861 4.712684 0.000000 45 H 4.477382 7.181875 6.118687 1.767529 0.000000 46 H 3.373978 6.437818 6.188000 4.650862 4.329035 47 H 4.722751 6.817261 6.074878 4.768524 4.904854 48 H 3.317558 5.104870 4.705930 4.427622 4.775496 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390040 0.0703933 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4039393516 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3640942064 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000058 -0.000000 0.000005 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 754. Iteration 1 A*A^-1 deviation from orthogonality is 3.45D-15 for 1366 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 754. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1213 314. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000007 0.000004182 0.000001419 2 9 0.000002490 0.000003552 0.000001616 3 9 -0.000001647 -0.000001462 -0.000000886 4 8 -0.000001072 -0.000000785 -0.000000452 5 7 0.000003705 -0.000001255 0.000000374 6 7 0.000003076 -0.000002861 -0.000000634 7 7 0.000006220 -0.000002294 0.000000290 8 7 -0.000001295 0.000000888 0.000000003 9 7 -0.000003324 -0.000006219 -0.000002803 10 6 0.000005017 -0.000003286 -0.000000452 11 6 0.000005210 -0.000000682 0.000001162 12 6 0.000002548 0.000000488 0.000000484 13 6 0.000000660 0.000000735 0.000000142 14 6 -0.000000958 0.000002480 0.000000813 15 6 -0.000002896 0.000002830 0.000000441 16 6 -0.000000551 0.000002372 0.000000798 17 6 -0.000000553 0.000002978 0.000001030 18 6 -0.000001058 0.000001262 -0.000000231 19 6 -0.000003029 -0.000004996 -0.000002336 20 6 -0.000001350 -0.000000511 -0.000000268 21 6 -0.000000923 -0.000000478 -0.000000091 22 6 -0.000001018 -0.000002047 -0.000001004 23 6 -0.000002498 -0.000003424 -0.000001584 24 6 -0.000002925 -0.000003657 -0.000001368 25 6 -0.000002350 -0.000002117 -0.000001216 26 6 -0.000000095 0.000001163 0.000000364 27 6 -0.000000844 -0.000000296 -0.000000220 28 6 -0.000000749 -0.000000199 -0.000000142 29 6 0.000000148 0.000001380 0.000000459 30 6 0.000001435 0.000002406 0.000001143 31 6 0.000001565 0.000002000 0.000001093 32 1 0.000005106 -0.000005149 -0.000000879 33 1 0.000005214 0.000000689 0.000001199 34 1 -0.000000940 -0.000001009 -0.000000406 35 1 -0.000000015 0.000003815 0.000001286 36 1 -0.000000128 0.000003531 0.000001175 37 1 -0.000000222 0.000000885 0.000000228 38 1 -0.000001009 -0.000001818 -0.000000891 39 1 -0.000003713 -0.000004771 -0.000002291 40 1 -0.000002898 -0.000002068 -0.000001234 41 1 -0.000001508 -0.000001566 -0.000000832 42 1 0.000000272 0.000001335 0.000000512 43 1 0.000002217 0.000003621 0.000001617 44 1 0.000003141 0.000001806 0.000001169 45 1 0.000002369 0.000000070 0.000000385 46 1 -0.000003878 0.000001505 -0.000000176 47 1 -0.000003817 0.000003995 0.000000696 48 1 -0.000003140 0.000002983 0.000000500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006220 RMS 0.000002240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000435 RMS 0.000000104 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= 1.82D-11 DEPred=-3.26D-11 R=-5.58D-01 Trust test=-5.58D-01 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-1.48858347D-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: 0.44885 0.55115 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002027 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 -0.00000 0.00000 -0.00000 3.27244 R2 3.23561 -0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65389 -0.00000 -0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 -0.00000 -0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 -0.00000 -0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 -0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 0.00000 2.45905 R14 2.60084 -0.00000 -0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 -0.00000 -0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 -0.00000 -0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 -0.00000 0.00000 -0.00000 0.00000 2.92489 R19 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 -0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 -0.00000 -0.00000 0.00000 -0.00000 2.86647 R23 2.88948 -0.00000 -0.00000 0.00000 -0.00000 2.88948 R24 2.83372 -0.00000 -0.00000 0.00000 -0.00000 2.83372 R25 2.05928 0.00000 -0.00000 0.00000 0.00000 2.05928 R26 2.05658 -0.00000 -0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 0.00000 0.00000 -0.00000 0.00000 2.03352 R31 2.77055 0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 -0.00000 -0.00000 0.00000 -0.00000 2.69709 R33 2.64321 0.00000 -0.00000 0.00000 -0.00000 2.64321 R34 2.64204 0.00000 -0.00000 0.00000 -0.00000 2.64204 R35 2.60992 -0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 -0.00000 -0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 -0.00000 -0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 -0.00000 -0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 0.00000 0.00000 -0.00000 0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 -0.00000 -0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 0.00000 -0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 -0.00000 -0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.441397D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901837 8.101481 6.704206 2 9 0 -1.704630 11.027361 3.033237 3 9 0 2.317925 9.179437 -0.077769 4 8 0 1.178727 8.316915 4.486454 5 7 0 1.080394 11.284864 4.982751 6 7 0 2.362978 11.070291 5.339885 7 7 0 2.165379 13.019806 4.214702 8 7 0 -0.479053 7.325828 6.511562 9 7 0 3.573589 4.012756 12.031487 10 6 0 2.969499 12.137814 4.858374 11 6 0 0.983834 12.443670 4.310748 12 6 0 0.046618 10.313055 5.239230 13 6 0 0.063797 9.133626 4.237090 14 6 0 -1.256565 8.316974 4.394170 15 6 0 -1.258385 7.086943 3.485872 16 6 0 -1.425892 7.893483 5.822669 17 6 0 -2.170079 7.374664 8.070932 18 6 0 -0.876430 7.028215 7.795201 19 6 0 2.818877 4.523976 11.315283 20 6 0 0.069651 6.386336 8.713029 21 6 0 -0.205992 6.278580 10.080087 22 6 0 0.689040 5.667135 10.935959 23 6 0 1.889061 5.153208 10.434082 24 6 0 2.177861 5.258775 9.070989 25 6 0 1.273031 5.869941 8.223216 26 6 0 0.190195 9.631059 2.809689 27 6 0 1.219915 9.176782 1.992225 28 6 0 1.314260 9.633876 0.690921 29 6 0 0.417203 10.536727 0.151820 30 6 0 -0.612062 11.000278 0.959343 31 6 0 -0.703516 10.541396 2.257946 32 1 0 4.029049 12.287949 4.982901 33 1 0 0.047265 12.817213 3.931534 34 1 0 1.001545 7.861368 5.326697 35 1 0 -2.084781 8.971393 4.123436 36 1 0 -2.727151 7.231299 8.980377 37 1 0 -1.121332 6.686769 10.484316 38 1 0 0.469753 5.590311 11.990844 39 1 0 3.104875 4.860959 8.684480 40 1 0 1.490021 5.946604 7.168352 41 1 0 1.939324 8.473082 2.379000 42 1 0 0.526707 10.868991 -0.869547 43 1 0 -1.338844 11.711812 0.596609 44 1 0 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6.239969 9.476323 4.995080 5.949126 18 C 2.538591 6.273387 8.764434 4.102709 5.464256 19 C 8.172340 11.460734 12.317707 7.981815 9.425121 20 C 3.975781 7.546339 9.493907 4.777146 6.239564 21 C 4.689042 8.628727 10.861268 6.112363 7.259511 22 C 6.060377 9.844526 11.674404 6.989795 8.194676 23 C 6.749592 10.109045 11.264699 6.774060 8.244280 24 C 6.283786 9.208950 9.954445 5.600754 7.364229 25 C 4.971588 7.899451 8.997273 4.467657 6.313408 26 C 5.202648 2.364317 3.615052 2.348555 2.872234 27 C 6.351998 3.614043 2.343183 2.638607 3.661519 28 C 7.502220 4.067178 1.343407 4.019805 4.604374 29 C 7.738231 3.611850 2.346847 4.929152 4.933297 30 C 6.830048 2.344243 3.602206 4.779945 4.374152 31 C 5.527660 1.356269 4.054578 3.668434 3.340605 32 H 8.278079 6.185899 6.180709 4.913237 3.114602 33 H 6.214745 2.660760 5.870589 4.673418 2.126148 34 H 4.146273 4.754666 5.716503 0.972072 3.441634 35 H 2.843361 2.357976 6.089107 3.348225 4.013589 36 H 2.443089 7.129103 10.549788 6.052254 6.849072 37 H 4.411444 8.642890 11.384178 6.627367 7.500486 38 H 6.754416 10.701784 12.725917 8.015789 9.050645 39 H 7.106550 9.648440 9.800282 5.768630 7.685563 40 H 4.913994 7.288282 7.977650 3.592750 5.782877 41 H 6.502487 4.497863 2.584180 2.245943 3.927264 42 H 8.762178 4.498407 2.586498 5.968666 5.893124 43 H 7.264997 2.557231 4.498852 5.744075 5.027250 44 H 3.697174 2.322661 6.407235 3.345404 2.051715 45 H 3.622448 3.890768 6.706722 2.571387 2.056593 46 H 4.225122 4.805213 5.411456 2.564166 5.211195 47 H 3.539548 4.577296 6.402698 3.901769 5.932278 48 H 4.648272 3.725632 4.679556 3.268539 5.181232 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844685 6.685057 0.000000 9 N 9.800609 12.008837 7.607229 0.000000 10 C 1.318834 1.356036 6.146604 10.855185 0.000000 11 C 2.201665 1.318032 5.759855 11.721645 2.082380 12 C 2.439070 3.586825 3.289177 9.913025 3.466703 13 C 3.202041 4.418093 2.955680 9.964667 4.225428 14 C 4.645022 5.818810 2.463786 10.009261 5.716110 15 C 5.693742 6.888557 3.133564 10.287183 6.728303 16 C 4.967971 6.462352 1.301272 8.865906 6.185764 17 C 6.454834 8.095329 2.300780 7.744557 7.708656 18 C 5.732427 7.613918 1.376304 6.844106 7.037337 19 C 8.875104 11.091639 6.465482 1.159261 9.984232 20 C 6.211030 8.284320 2.455642 5.378069 7.506463 21 C 7.213156 9.245014 3.729029 4.819456 8.466442 22 C 7.956897 10.070583 4.867339 3.501111 9.165544 23 C 7.822232 10.031969 5.070937 2.586498 9.002254 24 C 6.908627 9.155178 4.228778 3.502167 8.105182 25 C 6.045265 8.245305 2.849415 4.821269 7.313439 26 C 3.632392 4.166416 4.412012 11.316106 4.266786 27 C 4.012330 4.538958 5.170776 11.532291 4.477003 28 C 4.977546 4.960439 6.513288 12.857294 5.135873 29 C 5.566574 5.072357 7.180492 13.915871 5.588322 30 C 5.295744 4.731811 6.659310 13.745455 5.415164 31 C 4.379665 4.266377 5.336994 12.507553 4.775125 32 H 2.094258 2.144530 6.876222 10.879745 1.077355 33 H 3.224549 2.146541 6.090063 12.472477 3.140075 34 H 3.485809 5.403752 1.970502 8.147481 4.730767 35 H 5.066328 5.870421 3.315025 10.915242 6.009334 36 H 7.341693 8.952951 3.340348 7.705039 8.574182 37 H 7.604002 9.498310 4.074763 5.620175 8.837420 38 H 8.823250 10.887651 5.825357 3.481972 9.999532 39 H 7.091722 9.350313 4.862272 3.484480 8.222531 40 H 5.509766 7.694826 2.492164 5.633037 6.771701 41 H 3.961290 4.908524 4.923699 10.758060 4.542996 42 H 6.478384 5.758545 8.249020 14.924080 6.355016 43 H 6.050926 5.203944 7.413688 14.634341 6.075026 44 H 3.282401 3.901274 3.764702 10.637460 4.106548 45 H 2.613193 4.194676 2.693780 8.933700 3.810654 46 H 5.622788 7.070265 2.925501 9.532120 6.709255 47 H 6.653956 7.842345 3.442648 10.483799 7.719864 48 H 5.885567 6.796036 4.133429 11.228555 6.765428 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436318 1.547783 0.000000 14 C 4.696378 2.529180 1.560433 0.000000 15 C 5.865364 3.896805 2.549785 1.529047 0.000000 16 C 5.366273 2.891888 2.504235 1.499542 2.477738 17 C 7.055563 4.643966 4.773101 3.903977 4.683668 18 C 6.702920 4.263236 4.239922 3.656831 4.326622 19 C 10.730911 8.838398 8.884828 8.882447 9.191982 20 C 7.543680 5.242798 5.251826 4.913121 5.438539 21 C 8.526974 6.306718 6.508816 6.130938 6.726414 22 C 9.481653 7.379024 7.568509 7.321340 7.830205 23 C 9.563759 7.550172 7.588019 7.508989 7.869140 24 C 8.701052 6.691062 6.546015 6.559001 6.807607 25 C 7.655387 5.490858 5.291795 5.200809 5.507412 26 C 3.285396 2.527529 1.516868 2.516052 3.004685 27 C 4.012959 3.634663 2.525448 3.555498 3.569367 28 C 4.594265 4.770253 3.793312 4.696533 4.573524 29 C 4.610226 5.105791 4.333937 5.072114 5.081782 30 C 3.982735 4.384468 3.832075 4.406080 4.702688 31 C 3.267995 3.082676 2.547075 3.133268 3.707954 32 H 3.122398 4.452602 5.121446 6.637240 7.566274 33 H 1.077265 2.825045 3.696276 4.708095 5.894008 34 H 4.693608 2.632547 1.919702 2.485205 3.015900 35 H 4.637692 2.754617 2.157689 1.089726 2.154199 36 H 7.921215 5.584549 5.822972 4.937064 5.689261 37 H 8.699803 6.482668 6.813184 6.306007 7.011215 38 H 10.306147 8.250312 8.534670 8.253746 8.806868 39 H 9.006988 7.137788 6.876272 7.026589 7.142728 40 H 7.115756 4.987065 4.558895 4.567108 4.734423 41 H 4.517763 3.892139 2.721474 3.781400 3.656759 42 H 5.433603 6.152780 5.413272 6.115519 6.038222 43 H 4.441315 5.042813 4.676275 5.094425 5.453781 44 H 2.642316 1.086435 2.182589 2.664607 4.135037 45 H 3.274048 1.087406 2.157157 2.844980 4.211322 46 H 6.178737 4.173372 2.770777 2.157402 1.088295 47 H 6.753101 4.686827 3.498804 2.163998 1.088418 48 H 5.816557 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598630 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713987 3.015915 2.496426 3.708662 1.398727 22 C 5.964503 4.393017 3.763986 2.446815 2.417087 23 C 6.305803 5.195764 4.257615 1.427237 2.791573 24 C 5.520897 4.937781 3.753298 2.446975 2.417452 25 C 4.140233 3.760637 2.478907 3.709736 1.398107 26 C 3.835226 6.192164 5.724318 10.263401 6.737372 27 C 4.829022 7.189601 6.533417 10.541570 7.367422 28 C 6.072252 8.468130 7.877778 11.884949 8.743557 29 C 6.522444 8.910949 8.509078 12.905197 9.520548 30 C 5.828073 8.133092 7.910507 12.686974 9.048361 31 C 4.498947 6.780103 6.559995 11.430308 7.715595 32 H 7.054993 8.491495 7.722536 10.091722 8.026190 33 H 5.476286 7.188364 7.020943 11.444622 8.013700 34 H 2.477796 4.222192 3.211611 7.092535 3.809382 35 H 2.117408 4.259054 4.326420 9.774868 5.691086 36 H 3.478919 1.076091 2.207046 6.598470 2.933860 37 H 4.824921 2.719833 2.721746 4.570932 2.155494 38 H 6.851602 5.051568 4.634997 2.666802 3.396735 39 H 6.157435 5.875397 4.619373 2.667673 3.397083 40 H 3.755496 4.031171 2.676362 4.581131 2.144024 41 H 4.849688 7.105759 6.273065 9.809496 6.926046 42 H 7.579713 9.970714 9.581139 13.927791 10.589092 43 H 6.472938 8.681435 8.600560 13.558820 9.809222 44 H 3.045695 4.663159 4.600437 9.538718 5.745207 45 H 2.629417 3.927518 3.453227 7.856574 4.313502 46 H 2.745255 4.784264 4.142023 8.473445 5.015591 47 H 2.699371 4.527242 4.395816 9.380049 5.560165 48 H 3.427709 5.714057 5.375583 10.150992 6.475626 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015907 9.055264 9.003814 7.891233 6.680181 27 C 8.708977 9.622360 9.375599 8.147229 7.054308 28 C 10.085911 11.003941 10.739458 9.492779 8.420474 29 C 10.820844 11.835728 11.699297 10.512291 9.362626 30 C 10.278486 11.387192 11.411158 10.322176 9.090532 31 C 8.922164 10.050151 10.129325 9.089883 7.830305 32 H 8.945914 9.509455 9.230355 8.339583 7.699747 33 H 8.979007 10.029829 10.218235 9.385277 8.257459 34 H 5.153453 6.031263 5.848692 4.709239 3.525523 35 H 6.801674 8.063663 8.378198 7.512119 6.140204 36 H 2.910889 4.235713 5.266985 5.287551 4.292789 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140407 1.080172 2.151511 3.398985 3.862443 39 H 3.862539 3.399314 2.150517 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290052 9.091650 8.712545 7.427744 6.432352 42 H 11.895512 12.901768 12.739632 11.533217 10.403165 43 H 10.988163 12.147123 12.256041 11.217131 9.955626 44 H 6.706045 7.876858 8.209136 7.450295 6.202392 45 H 5.305798 6.352960 6.569286 5.800833 4.634874 46 H 6.365122 7.340212 7.213001 6.060427 4.840756 47 H 6.750584 7.895004 8.042815 7.080921 5.780463 48 H 7.781870 8.869200 8.853060 7.736141 6.466573 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385750 1.380329 32 H 5.149632 5.149245 5.730207 6.281046 6.275907 33 H 3.380909 4.288212 4.715982 4.429865 3.545403 34 H 3.182047 3.591197 4.972926 5.854771 5.615181 35 H 2.708617 3.937672 4.875912 4.948124 4.036925 36 H 7.235133 8.258238 9.529976 9.937617 9.111300 37 H 8.323992 9.154081 10.513236 11.133271 10.468563 38 H 10.034909 10.648845 12.031287 12.830911 12.334183 39 H 8.109400 8.183255 9.480718 10.594536 10.544410 40 H 5.853435 6.107315 7.455467 8.452922 8.277087 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400768 3.862819 3.371302 2.159251 1.079847 44 H 2.896231 4.194359 5.172794 5.233392 4.260440 45 H 3.444036 4.433394 5.669205 6.124979 5.452128 46 H 3.360002 3.612946 4.718058 5.485954 5.324528 47 H 3.996494 4.612449 5.524008 5.913596 5.448412 48 H 2.664218 3.039706 3.796369 4.215545 3.950408 31 32 33 34 35 31 C 0.000000 32 H 5.733497 0.000000 33 H 2.922997 4.152119 0.000000 34 H 4.416674 5.373881 5.236176 0.000000 35 H 2.802294 7.008362 4.401452 3.493623 0.000000 36 H 7.761630 9.337866 8.024377 5.258282 5.199080 37 H 9.094277 9.389633 9.049139 5.699765 6.827044 38 H 10.982673 10.326578 10.833240 7.060550 8.936077 39 H 9.384643 8.349608 9.759173 4.970026 8.039360 40 H 7.073599 7.171856 7.730706 2.701226 5.585702 41 H 3.358152 5.069562 4.986154 3.153179 4.414158 42 H 3.376682 6.966418 5.203442 6.903963 5.945640 43 H 2.129215 6.955988 3.776895 6.532769 4.528226 44 H 2.969386 5.152375 2.546136 3.532452 2.452458 45 H 4.131319 4.677433 3.708985 2.391555 3.254598 46 H 4.352972 7.437635 6.384539 2.558642 3.053945 47 H 4.501066 8.581891 6.690653 3.844830 2.509811 48 H 3.199774 7.601574 5.768422 3.657284 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266495 0.000000 38 H 4.687851 2.450183 0.000000 39 H 6.302268 4.943056 4.290438 0.000000 40 H 4.766383 4.285162 4.942096 2.466783 0.000000 41 H 8.179009 8.846167 10.141871 7.359688 5.433494 42 H 10.992788 12.211356 13.901704 11.576823 9.474476 43 H 9.606766 11.093472 13.060337 11.493236 9.188466 44 H 5.523675 6.714011 8.682933 7.990039 5.784114 45 H 4.824696 5.494388 7.201974 6.325345 4.279391 46 H 5.801819 6.805597 8.361153 6.284893 3.967172 47 H 5.430309 6.940083 8.820103 7.494055 5.126230 48 H 6.718574 8.074005 9.858511 7.989538 5.623297 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653853 6.242865 4.712687 0.000000 45 H 4.477379 7.181871 6.118686 1.767529 0.000000 46 H 3.373984 6.437827 6.188005 4.650859 4.329035 47 H 4.722755 6.817267 6.074882 4.768519 4.904858 48 H 3.317559 5.104877 4.705936 4.427621 4.775497 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390042 0.0703934 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4043563680 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3645112210 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000035 -0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 11. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1304 830. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 11. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 1304 830. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000046 0.000004309 0.000001440 2 9 0.000002381 0.000003548 0.000001632 3 9 -0.000001768 -0.000001422 -0.000000794 4 8 -0.000000818 -0.000000925 -0.000000460 5 7 0.000003949 -0.000001085 0.000000404 6 7 0.000003411 -0.000002699 -0.000000415 7 7 0.000006012 -0.000002179 0.000000160 8 7 -0.000001216 0.000000909 0.000000045 9 7 -0.000003185 -0.000006360 -0.000002664 10 6 0.000004912 -0.000003808 -0.000000224 11 6 0.000004806 -0.000000755 0.000000724 12 6 0.000002478 0.000000543 0.000000592 13 6 0.000000367 0.000000701 0.000000312 14 6 -0.000000870 0.000002519 0.000000759 15 6 -0.000003006 0.000002795 0.000000415 16 6 -0.000000743 0.000002453 0.000000670 17 6 -0.000000430 0.000002934 0.000000938 18 6 -0.000000972 0.000001132 0.000000224 19 6 -0.000003218 -0.000004803 -0.000002561 20 6 -0.000001418 -0.000000473 -0.000000401 21 6 -0.000000960 -0.000000425 -0.000000261 22 6 -0.000001223 -0.000002004 -0.000000966 23 6 -0.000002270 -0.000003578 -0.000001496 24 6 -0.000002940 -0.000003568 -0.000001514 25 6 -0.000002413 -0.000002063 -0.000001120 26 6 0.000000281 0.000000880 0.000000369 27 6 -0.000000754 -0.000000364 -0.000000289 28 6 -0.000000742 -0.000000195 -0.000000158 29 6 0.000000320 0.000001221 0.000000448 30 6 0.000001360 0.000002505 0.000001051 31 6 0.000001359 0.000002258 0.000001085 32 1 0.000005154 -0.000005132 -0.000000850 33 1 0.000005336 0.000000815 0.000001179 34 1 -0.000000995 -0.000000918 -0.000000516 35 1 -0.000000009 0.000003794 0.000001297 36 1 -0.000000138 0.000003483 0.000001175 37 1 -0.000000202 0.000000798 0.000000237 38 1 -0.000001044 -0.000001857 -0.000000854 39 1 -0.000003698 -0.000004748 -0.000002291 40 1 -0.000002853 -0.000002066 -0.000001223 41 1 -0.000001577 -0.000001502 -0.000000802 42 1 0.000000261 0.000001336 0.000000509 43 1 0.000002173 0.000003641 0.000001622 44 1 0.000003177 0.000001843 0.000001196 45 1 0.000002372 0.000000012 0.000000380 46 1 -0.000003819 0.000001503 -0.000000170 47 1 -0.000003767 0.000004048 0.000000705 48 1 -0.000003107 0.000002951 0.000000460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006360 RMS 0.000002235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000434 RMS 0.000000050 Search for a local minimum. Step number 150 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 DE= -6.59D-11 DEPred=-3.44D-11 R= 1.92D+00 Trust test= 1.92D+00 RLast= 7.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-3.03143250D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052725D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002215 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 -0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 -0.00000 0.00000 0.00000 0.00000 2.65389 R6 1.83695 -0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 -0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 -0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 -0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 -0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 -0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 -0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 -0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 -0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 -0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 -0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 -0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 -0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 -0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 -0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 -0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 -0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 -0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85595 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-0.00000 -0.00000 3.13375 D102 -0.01043 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D103 -0.00195 -0.00000 0.00000 0.00000 0.00000 -0.00195 D104 3.13706 0.00000 0.00000 0.00000 0.00000 3.13706 D105 0.02911 0.00000 0.00000 0.00000 0.00000 0.02911 D106 -3.13400 0.00000 0.00000 0.00000 0.00000 -3.13400 D107 -3.11849 -0.00000 0.00000 0.00000 0.00000 -3.11849 D108 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D109 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D110 -0.00111 0.00000 0.00000 -0.00000 -0.00000 -0.00111 D111 0.00276 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D112 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D113 -3.13831 -0.00000 0.00000 -0.00000 -0.00000 -3.13831 D114 -0.00169 0.00000 0.00000 -0.00000 -0.00000 -0.00169 D115 0.00455 0.00000 0.00000 0.00000 0.00000 0.00455 D116 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D117 -0.00481 -0.00000 0.00000 -0.00000 -0.00000 -0.00481 D118 3.13356 0.00000 0.00000 0.00000 0.00000 3.13356 D119 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12212 0.00000 0.00000 0.00000 0.00000 3.12212 D122 0.00185 -0.00000 0.00000 0.00000 0.00000 0.00185 D123 -0.01631 0.00000 0.00000 -0.00000 -0.00000 -0.01631 D124 -3.13658 -0.00000 0.00000 -0.00000 -0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.053186D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901837 8.101488 6.704214 2 9 0 -1.704635 11.027362 3.033229 3 9 0 2.317918 9.179422 -0.077769 4 8 0 1.178726 8.316926 4.486459 5 7 0 1.080397 11.284869 4.982750 6 7 0 2.362975 11.070298 5.339910 7 7 0 2.165403 13.019794 4.214688 8 7 0 -0.479053 7.325837 6.511567 9 7 0 3.573591 4.012743 12.031478 10 6 0 2.969508 12.137810 4.858391 11 6 0 0.983853 12.443663 4.310724 12 6 0 0.046615 10.313068 5.239226 13 6 0 0.063793 9.133635 4.237091 14 6 0 -1.256567 8.316982 4.394176 15 6 0 -1.258387 7.086949 3.485880 16 6 0 -1.425892 7.893493 5.822676 17 6 0 -2.170079 7.374668 8.070937 18 6 0 -0.876429 7.028220 7.795206 19 6 0 2.818879 4.523967 11.315276 20 6 0 0.069652 6.386338 8.713031 21 6 0 -0.206005 6.278547 10.080083 22 6 0 0.689027 5.667098 10.935952 23 6 0 1.889063 5.153203 10.434079 24 6 0 2.177877 5.258806 9.070992 25 6 0 1.273047 5.869974 8.223221 26 6 0 0.190191 9.631060 2.809688 27 6 0 1.219911 9.176780 1.992226 28 6 0 1.314253 9.633865 0.690919 29 6 0 0.417196 10.536712 0.151813 30 6 0 -0.612069 11.000268 0.959334 31 6 0 -0.703522 10.541393 2.257941 32 1 0 4.029056 12.287944 4.982934 33 1 0 0.047292 12.817204 3.931486 34 1 0 1.001542 7.861380 5.326702 35 1 0 -2.084784 8.971400 4.123442 36 1 0 -2.727150 7.231302 8.980382 37 1 0 -1.121357 6.686708 10.484311 38 1 0 0.469729 5.590246 11.990833 39 1 0 3.104902 4.861014 8.684484 40 1 0 1.490048 5.946664 7.168362 41 1 0 1.939320 8.473082 2.379005 42 1 0 0.526698 10.868970 -0.869556 43 1 0 -1.338852 11.711799 0.596596 44 1 0 -0.907941 10.830820 5.206106 45 1 0 0.197100 9.919373 6.241628 46 1 0 -0.406006 6.452291 3.720487 47 1 0 -2.172323 6.512837 3.626491 48 1 0 -1.194031 7.384740 2.440872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844601 0.000000 3 F 8.625721 5.410557 0.000000 4 O 4.649284 4.215698 4.782660 0.000000 5 N 5.381035 3.409303 5.619005 3.010757 0.000000 6 N 6.196241 4.676331 5.738353 3.116389 1.348558 7 N 7.487616 4.510302 5.761675 4.812936 2.185662 8 N 2.551202 5.225149 7.394469 2.798490 4.521405 9 N 9.328920 12.571120 13.225171 9.010476 10.429976 10 C 7.360139 5.139253 5.791572 4.236081 2.076466 11 C 6.299354 3.296342 5.629731 4.135071 1.343035 12 C 3.966187 2.905774 5.891893 2.415142 1.441834 13 C 3.993367 2.857067 4.868387 1.404376 2.493451 14 C 2.844227 3.065796 5.789562 2.437041 3.823111 15 C 3.753383 3.991352 5.465162 2.907494 5.033197 16 C 1.731700 4.204742 7.105278 2.957838 4.299814 17 C 1.712212 6.239978 9.476321 4.995080 5.949132 18 C 2.538591 6.273395 8.764431 4.102710 5.464260 19 C 8.172340 11.460744 12.317698 7.981816 9.425127 20 C 3.975781 7.546348 9.493902 4.777146 6.239569 21 C 4.689043 8.628749 10.861271 6.112372 7.259539 22 C 6.060377 9.844546 11.674406 6.989803 8.194702 23 C 6.749593 10.109055 11.264692 6.774061 8.244286 24 C 6.283787 9.208949 9.954429 5.600745 7.364213 25 C 4.971589 7.899447 8.997257 4.467646 6.313388 26 C 5.202649 2.364318 3.615052 2.348555 2.872238 27 C 6.351998 3.614043 2.343183 2.638606 3.661521 28 C 7.502220 4.067178 1.343407 4.019804 4.604380 29 C 7.738233 3.611850 2.346847 4.929151 4.933307 30 C 6.830051 2.344242 3.602206 4.779945 4.374164 31 C 5.527664 1.356269 4.054578 3.668434 3.340615 32 H 8.278073 6.185922 6.180746 4.913232 3.114602 33 H 6.214769 2.660761 5.870547 4.673396 2.126149 34 H 4.146271 4.754667 5.716501 0.972072 3.441628 35 H 2.843362 2.357978 6.089107 3.348225 4.013592 36 H 2.443088 7.129112 10.549785 6.052254 6.849079 37 H 4.411445 8.642923 11.384189 6.627384 7.500532 38 H 6.754416 10.701811 12.725924 8.015802 9.050684 39 H 7.106551 9.648430 9.800259 5.768613 7.685530 40 H 4.913996 7.288267 7.977625 3.592724 5.782833 41 H 6.502486 4.497863 2.584180 2.245942 3.927262 42 H 8.762180 4.498407 2.586498 5.968666 5.893135 43 H 7.265002 2.557230 4.498852 5.744075 5.027264 44 H 3.697188 2.322659 6.407231 3.345404 2.051716 45 H 3.622444 3.890767 6.706726 2.571389 2.056592 46 H 4.225121 4.805210 5.411447 2.564167 5.211192 47 H 3.539545 4.577295 6.402693 3.901770 5.932278 48 H 4.648270 3.725628 4.679553 3.268543 5.181233 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844676 6.685053 0.000000 9 N 9.800600 12.008837 7.607229 0.000000 10 C 1.318834 1.356036 6.146596 10.855174 0.000000 11 C 2.201665 1.318032 5.759856 11.721655 2.082381 12 C 2.439069 3.586824 3.289182 9.913039 3.466702 13 C 3.202048 4.418087 2.955682 9.964671 4.225430 14 C 4.645024 5.818809 2.463786 10.009260 5.716111 15 C 5.693748 6.888552 3.133562 10.287176 6.728304 16 C 4.967965 6.462352 1.301272 8.865905 6.185759 17 C 6.454825 8.095338 2.300780 7.744557 7.708652 18 C 5.732417 7.613922 1.376304 6.844106 7.037330 19 C 8.875094 11.091639 6.465481 1.159261 9.984220 20 C 6.211019 8.284323 2.455643 5.378069 7.506454 21 C 7.213167 9.245045 3.729032 4.819456 8.466458 22 C 7.956906 10.070611 4.867341 3.501111 9.165558 23 C 7.822222 10.031970 5.070938 2.586497 9.002243 24 C 6.908595 9.155151 4.228776 3.502166 8.105145 25 C 6.045229 8.245275 2.849412 4.821268 7.313400 26 C 3.632413 4.166414 4.412012 11.316108 4.266800 27 C 4.012355 4.538948 5.170774 11.532288 4.477018 28 C 4.977577 4.960435 6.513285 12.857290 5.135896 29 C 5.566608 5.072364 7.180491 13.915870 5.588353 30 C 5.295775 4.731824 6.659311 13.745458 5.415195 31 C 4.379689 4.266387 5.336996 12.507558 4.775148 32 H 2.094258 2.144530 6.876210 10.879723 1.077355 33 H 3.224550 2.146541 6.090071 12.472497 3.140075 34 H 3.485804 5.403737 1.970501 8.147482 4.730756 35 H 5.066333 5.870427 3.315025 10.915243 6.009340 36 H 7.341682 8.952963 3.340348 7.705040 8.574178 37 H 7.604031 9.498365 4.074768 5.620174 8.837458 38 H 8.823272 10.887696 5.825360 3.481972 9.999560 39 H 7.091674 9.350263 4.862269 3.484480 8.222474 40 H 5.509707 7.694769 2.492159 5.633036 6.771636 41 H 3.961310 4.908506 4.923695 10.758053 4.543003 42 H 6.478420 5.758553 8.249019 14.924078 6.355050 43 H 6.050957 5.203965 7.413690 14.634346 6.075060 44 H 3.282399 3.901277 3.764715 10.637481 4.106548 45 H 2.613185 4.194677 2.693785 8.933719 3.810650 46 H 5.622791 7.070253 2.925499 9.532112 6.709251 47 H 6.653960 7.842342 3.442644 10.483787 7.719865 48 H 5.885580 6.796032 4.133428 11.228549 6.765436 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436309 1.547783 0.000000 14 C 4.696376 2.529180 1.560432 0.000000 15 C 5.865356 3.896806 2.549785 1.529047 0.000000 16 C 5.366277 2.891891 2.504235 1.499542 2.477737 17 C 7.055579 4.643975 4.773104 3.903977 4.683664 18 C 6.702931 4.263245 4.239925 3.656832 4.326618 19 C 10.730920 8.838411 8.884832 8.882446 9.191975 20 C 7.543690 5.242810 5.251830 4.913121 5.438534 21 C 8.527012 6.306748 6.508830 6.130941 6.726405 22 C 9.481688 7.379052 7.568522 7.321343 7.830196 23 C 9.563769 7.550186 7.588023 7.508989 7.869134 24 C 8.701036 6.691059 6.546010 6.558998 6.807605 25 C 7.655368 5.490851 5.291787 5.200806 5.507412 26 C 3.285384 2.527530 1.516868 2.516051 3.004683 27 C 4.012939 3.634664 2.525448 3.555496 3.569364 28 C 4.594248 4.770254 3.793312 4.696532 4.573519 29 C 4.610217 5.105793 4.333938 5.072112 5.081776 30 C 3.982734 4.384471 3.832075 4.406079 4.702683 31 C 3.267994 3.082678 2.547076 3.133268 3.707951 32 H 3.122399 4.452601 5.121450 6.637242 7.566279 33 H 1.077265 2.825046 3.696261 4.708092 5.893996 34 H 4.693596 2.632548 1.919702 2.485204 3.015900 35 H 4.637696 2.754616 2.157689 1.089726 2.154199 36 H 7.921235 5.584559 5.822975 4.937064 5.689257 37 H 8.699863 6.482712 6.813206 6.306015 7.011205 38 H 10.306198 8.250349 8.534688 8.253750 8.806856 39 H 9.006952 7.137773 6.876259 7.026584 7.142728 40 H 7.115710 4.987038 4.558874 4.567101 4.734429 41 H 4.517740 3.892139 2.721473 3.781399 3.656757 42 H 5.433595 6.152783 5.413272 6.115517 6.038215 43 H 4.441321 5.042815 4.676275 5.094424 5.453776 44 H 2.642321 1.086435 2.182589 2.664611 4.135040 45 H 3.274051 1.087406 2.157156 2.844976 4.211320 46 H 6.178724 4.173372 2.770776 2.157402 1.088295 47 H 6.753097 4.686827 3.498804 2.163998 1.088418 48 H 5.816548 4.236165 2.804846 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598631 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713989 3.015914 2.496426 3.708662 1.398727 22 C 5.964504 4.393016 3.763987 2.446815 2.417087 23 C 6.305803 5.195765 4.257615 1.427237 2.791573 24 C 5.520895 4.937783 3.753298 2.446974 2.417452 25 C 4.140232 3.760639 2.478907 3.709735 1.398107 26 C 3.835227 6.192166 5.724320 10.263403 6.737375 27 C 4.829021 7.189601 6.533415 10.541566 7.367420 28 C 6.072250 8.468129 7.877777 11.884945 8.743555 29 C 6.522443 8.910950 8.509079 12.905196 9.520549 30 C 5.828074 8.133097 7.910511 12.686977 9.048365 31 C 4.498948 6.780108 6.559999 11.430313 7.715600 32 H 7.054986 8.491484 7.722522 10.091700 8.026173 33 H 5.476294 7.188392 7.020963 11.444641 8.013720 34 H 2.477794 4.222191 3.211611 7.092535 3.809383 35 H 2.117408 4.259055 4.326421 9.774868 5.691087 36 H 3.478919 1.076091 2.207046 6.598472 2.933861 37 H 4.824926 2.719830 2.721747 4.570931 2.155494 38 H 6.851605 5.051567 4.634997 2.666802 3.396735 39 H 6.157433 5.875400 4.619372 2.667672 3.397083 40 H 3.755493 4.031175 2.676362 4.581130 2.144025 41 H 4.849686 7.105756 6.273062 9.809489 6.926042 42 H 7.579713 9.970716 9.581139 13.927789 10.589092 43 H 6.472939 8.681441 8.600565 13.558826 9.809227 44 H 3.045706 4.663179 4.600456 9.538739 5.745227 45 H 2.629414 3.927522 3.453235 7.856591 4.313515 46 H 2.745255 4.784260 4.142019 8.473437 5.015585 47 H 2.699369 4.527235 4.395809 9.380038 5.560156 48 H 3.427709 5.714054 5.375581 10.150986 6.475622 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397344 0.000000 25 C 2.408830 2.782291 2.404397 1.382375 0.000000 26 C 8.015920 9.055275 9.003816 7.891225 6.680172 27 C 8.708985 9.622366 9.375596 8.147217 7.054296 28 C 10.085918 11.003947 10.739455 9.492766 8.420460 29 C 10.820854 11.835737 11.699297 10.512280 9.362615 30 C 10.278501 11.387205 11.411161 10.322169 9.090524 31 C 8.922180 10.050166 10.129330 9.089877 7.830297 32 H 8.945922 9.509459 9.230334 8.339536 7.699700 33 H 8.979055 10.029874 10.218255 9.385270 8.257449 34 H 5.153461 6.031271 5.848693 4.709232 3.525512 35 H 6.801680 8.063668 8.378199 7.512116 6.140201 36 H 2.910886 4.235712 5.266987 5.287555 4.292794 37 H 1.080678 2.126282 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398984 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384331 2.136880 1.079676 41 H 8.290055 9.091652 8.712539 7.427730 6.432337 42 H 11.895522 12.901777 12.739631 11.533206 10.403154 43 H 10.988180 12.147139 12.256046 11.217125 9.955619 44 H 6.706084 7.876895 8.209157 7.450299 6.202394 45 H 5.305831 6.352992 6.569304 5.800833 4.634868 46 H 6.365111 7.340201 7.212994 6.060425 4.840757 47 H 6.750566 7.894987 8.042805 7.080919 5.780465 48 H 7.781864 8.869193 8.853055 7.736139 6.466572 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385750 1.380328 32 H 5.149652 5.149269 5.730242 6.281088 6.275946 33 H 3.380882 4.288176 4.715942 4.429830 3.545378 34 H 3.182046 3.591196 4.972924 5.854770 5.615181 35 H 2.708618 3.937673 4.875913 4.948125 4.036926 36 H 7.235135 8.258238 9.529976 9.937619 9.111305 37 H 8.324014 9.154097 10.513251 11.133291 10.468588 38 H 10.034926 10.648856 12.031298 12.830926 12.334203 39 H 8.109384 8.183235 9.480697 10.594517 10.544394 40 H 5.853413 6.107291 7.455443 8.452900 8.277067 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400768 3.862819 3.371302 2.159251 1.079847 44 H 2.896228 4.194356 5.172790 5.233389 4.260436 45 H 3.444037 4.433396 5.669208 6.124981 5.452130 46 H 3.359998 3.612940 4.718050 5.485945 5.324521 47 H 3.996493 4.612446 5.524004 5.913592 5.448408 48 H 2.664217 3.039704 3.796365 4.215539 3.950402 31 32 33 34 35 31 C 0.000000 32 H 5.733526 0.000000 33 H 2.922976 4.152120 0.000000 34 H 4.416674 5.373870 5.236163 0.000000 35 H 2.802295 7.008368 4.401455 3.493622 0.000000 36 H 7.761636 9.337855 8.024411 5.258281 5.199081 37 H 9.094303 9.389661 9.049211 5.699779 6.827054 38 H 10.982694 10.326597 10.833302 7.060561 8.936083 39 H 9.384629 8.349540 9.759145 4.970012 8.039355 40 H 7.073580 7.171784 7.730668 2.701201 5.585696 41 H 3.358152 5.069577 4.986117 3.153177 4.414159 42 H 3.376682 6.966465 5.203408 6.903962 5.945641 43 H 2.129215 6.956029 3.776879 6.532769 4.528227 44 H 2.969382 5.152374 2.546143 3.532456 2.452460 45 H 4.131319 4.677427 3.708992 2.391558 3.254591 46 H 4.352967 7.437634 6.384522 2.558643 3.053945 47 H 4.501064 8.581893 6.690647 3.844828 2.509812 48 H 3.199769 7.601587 5.768404 3.657286 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266485 0.000000 38 H 4.687847 2.450182 0.000000 39 H 6.302274 4.943056 4.290438 0.000000 40 H 4.766390 4.285163 4.942096 2.466782 0.000000 41 H 8.179006 8.846178 10.141878 7.359667 5.433469 42 H 10.992790 12.211376 13.901719 11.576803 9.474454 43 H 9.606773 11.093500 13.060360 11.493221 9.188447 44 H 5.523695 6.714064 8.682978 7.990032 5.784098 45 H 4.824700 5.494434 7.202015 6.325334 4.279366 46 H 5.801815 6.805585 8.361139 6.284895 3.967180 47 H 5.430301 6.940061 8.820080 7.494059 5.126242 48 H 6.718571 8.073998 9.858502 7.989538 5.623300 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517984 0.000000 44 H 4.653850 6.242861 4.712683 0.000000 45 H 4.477382 7.181874 6.118687 1.767529 0.000000 46 H 3.373979 6.437818 6.187998 4.650862 4.329036 47 H 4.722753 6.817261 6.074878 4.768523 4.904854 48 H 3.317560 5.104870 4.705928 4.427622 4.775496 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390040 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4040033075 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3641581640 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000034 -0.000001 0.000005 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 186. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1304 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 186. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2980 2432. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000018 0.000004242 0.000001436 2 9 0.000002450 0.000003542 0.000001622 3 9 -0.000001703 -0.000001444 -0.000000842 4 8 -0.000000917 -0.000000876 -0.000000470 5 7 0.000003641 -0.000000881 0.000000211 6 7 0.000003545 -0.000003062 -0.000000371 7 7 0.000005748 -0.000002482 0.000000338 8 7 -0.000001203 0.000000829 0.000000171 9 7 -0.000003311 -0.000006238 -0.000002790 10 6 0.000004934 -0.000003314 -0.000000477 11 6 0.000005260 -0.000000401 0.000000843 12 6 0.000002389 0.000000382 0.000000539 13 6 0.000000522 0.000000640 0.000000210 14 6 -0.000000897 0.000002499 0.000000760 15 6 -0.000002942 0.000002814 0.000000424 16 6 -0.000000673 0.000002432 0.000000747 17 6 -0.000000399 0.000002928 0.000000960 18 6 -0.000001038 0.000001212 -0.000000029 19 6 -0.000002735 -0.000005178 -0.000002071 20 6 -0.000001481 -0.000000447 -0.000000362 21 6 -0.000000979 -0.000000422 -0.000000211 22 6 -0.000001342 -0.000001904 -0.000000920 23 6 -0.000002495 -0.000003416 -0.000001670 24 6 -0.000002895 -0.000003602 -0.000001681 25 6 -0.000002400 -0.000002079 -0.000001193 26 6 0.000000098 0.000001039 0.000000342 27 6 -0.000000771 -0.000000357 -0.000000264 28 6 -0.000000705 -0.000000236 -0.000000134 29 6 0.000000179 0.000001343 0.000000462 30 6 0.000001392 0.000002460 0.000001107 31 6 0.000001398 0.000002200 0.000001054 32 1 0.000005135 -0.000005180 -0.000000856 33 1 0.000005399 0.000000669 0.000001275 34 1 -0.000000993 -0.000000959 -0.000000440 35 1 -0.000000024 0.000003833 0.000001279 36 1 -0.000000124 0.000003507 0.000001157 37 1 -0.000000184 0.000000855 0.000000228 38 1 -0.000001007 -0.000001830 -0.000000823 39 1 -0.000003682 -0.000004792 -0.000002290 40 1 -0.000002883 -0.000002085 -0.000001240 41 1 -0.000001544 -0.000001539 -0.000000818 42 1 0.000000276 0.000001338 0.000000499 43 1 0.000002218 0.000003616 0.000001630 44 1 0.000003141 0.000001834 0.000001172 45 1 0.000002379 0.000000006 0.000000476 46 1 -0.000003839 0.000001502 -0.000000166 47 1 -0.000003800 0.000004024 0.000000707 48 1 -0.000003121 0.000002977 0.000000470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006238 RMS 0.000002236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000061 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= 7.23D-11 DEPred=-1.05D-11 R=-6.87D+00 Trust test=-6.87D+00 RLast= 7.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-7.16398058D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052723D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003736 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 -0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 -0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65389 -0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 -0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 -0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 -0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 -0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 -0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 -0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 -0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 -0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 -0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 -0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 -0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 -0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85595 0.00000 0.00000 0.00000 0.00000 1.85596 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12652 0.00000 0.00000 0.00000 0.00000 2.12652 A5 2.23828 -0.00000 0.00000 -0.00000 -0.00000 2.23828 A6 1.78433 -0.00000 0.00000 0.00000 0.00000 1.78433 A7 1.78512 0.00000 0.00000 -0.00000 -0.00000 1.78512 A8 1.95843 -0.00000 0.00000 -0.00000 -0.00000 1.95843 A9 2.01205 -0.00000 0.00000 -0.00000 -0.00000 2.01205 A10 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A11 2.15007 0.00000 0.00000 -0.00000 -0.00000 2.15007 A12 1.92748 0.00000 0.00000 0.00000 0.00000 1.92748 A13 2.13866 -0.00000 0.00000 -0.00000 -0.00000 2.13865 A14 2.21698 0.00000 0.00000 0.00000 0.00000 2.21698 A15 1.97194 0.00000 0.00000 0.00000 0.00000 1.97194 A16 1.87898 -0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.88470 -0.00000 0.00000 0.00000 0.00000 1.88470 A18 1.93174 -0.00000 0.00000 -0.00000 -0.00000 1.93174 A19 1.89592 -0.00000 0.00000 0.00000 0.00000 1.89592 A20 1.89888 0.00000 0.00000 -0.00000 -0.00000 1.89888 A21 1.91451 0.00000 0.00000 0.00000 0.00000 1.91452 A22 1.92787 0.00000 0.00000 -0.00000 -0.00000 1.92787 A23 1.86674 -0.00000 0.00000 0.00000 0.00000 1.86674 A24 1.90099 -0.00000 0.00000 -0.00000 -0.00000 1.90099 A25 1.93940 0.00000 0.00000 -0.00000 -0.00000 1.93940 A26 1.91438 0.00000 0.00000 0.00000 0.00000 1.91438 A27 1.94144 0.00000 0.00000 -0.00000 -0.00000 1.94144 A28 1.91691 -0.00000 0.00000 -0.00000 -0.00000 1.91691 A29 1.87947 0.00000 0.00000 -0.00000 -0.00000 1.87947 A30 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A31 1.91199 -0.00000 0.00000 -0.00000 -0.00000 1.91199 A32 1.89700 -0.00000 0.00000 -0.00000 -0.00000 1.89700 A33 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A34 1.92685 0.00000 0.00000 0.00000 0.00000 1.92685 A35 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A36 1.89886 -0.00000 0.00000 -0.00000 -0.00000 1.89886 A37 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A38 1.89439 0.00000 0.00000 -0.00000 -0.00000 1.89439 A39 1.98566 0.00000 0.00000 0.00000 0.00000 1.98566 A40 2.14989 -0.00000 0.00000 -0.00000 -0.00000 2.14989 A41 2.14761 0.00000 0.00000 0.00000 0.00000 2.14761 A42 1.92937 -0.00000 0.00000 -0.00000 -0.00000 1.92937 A43 2.10588 -0.00000 0.00000 0.00000 0.00000 2.10589 A44 2.24780 0.00000 0.00000 -0.00000 -0.00000 2.24779 A45 1.98937 0.00000 0.00000 0.00000 0.00000 1.98937 A46 2.08545 0.00000 0.00000 0.00000 0.00000 2.08545 A47 2.20833 -0.00000 0.00000 -0.00000 -0.00000 2.20833 A48 2.11579 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A49 2.09186 0.00000 0.00000 -0.00000 -0.00000 2.09186 A50 2.07553 -0.00000 0.00000 0.00000 0.00000 2.07553 A51 2.10838 -0.00000 0.00000 -0.00000 -0.00000 2.10838 A52 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A53 2.07639 0.00000 0.00000 0.00000 0.00000 2.07639 A54 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A55 2.10031 -0.00000 0.00000 0.00000 0.00000 2.10031 A56 2.09266 -0.00000 0.00000 0.00000 0.00000 2.09266 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09549 0.00000 0.00000 -0.00000 -0.00000 2.09549 A59 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A60 2.09020 0.00000 0.00000 -0.00000 -0.00000 2.09020 A61 2.09272 0.00000 0.00000 -0.00000 -0.00000 2.09272 A62 2.10026 -0.00000 0.00000 0.00000 0.00000 2.10026 A63 2.10810 -0.00000 0.00000 -0.00000 -0.00000 2.10810 A64 2.08179 -0.00000 0.00000 -0.00000 -0.00000 2.08179 A65 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A66 2.10319 -0.00000 0.00000 0.00000 0.00000 2.10319 A67 2.13501 0.00000 0.00000 -0.00000 -0.00000 2.13501 A68 2.04497 -0.00000 0.00000 0.00000 0.00000 2.04497 A69 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A70 2.09013 0.00000 0.00000 0.00000 0.00000 2.09013 A71 2.10361 -0.00000 0.00000 -0.00000 -0.00000 2.10361 A72 2.06888 0.00000 0.00000 0.00000 0.00000 2.06888 A73 2.07449 0.00000 0.00000 -0.00000 -0.00000 2.07449 A74 2.13982 -0.00000 0.00000 -0.00000 -0.00000 2.13982 A75 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 A76 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A77 2.12099 0.00000 0.00000 0.00000 0.00000 2.12099 A78 2.07770 0.00000 0.00000 0.00000 0.00000 2.07770 A79 2.12204 -0.00000 0.00000 -0.00000 -0.00000 2.12204 A80 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A81 2.07417 -0.00000 0.00000 0.00000 0.00000 2.07417 A82 2.05734 -0.00000 0.00000 0.00000 0.00000 2.05734 A83 2.15148 0.00000 0.00000 -0.00000 -0.00000 2.15148 A84 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 D1 0.00036 0.00000 0.00000 0.00000 0.00000 0.00037 D2 3.13328 0.00000 0.00000 0.00001 0.00001 3.13329 D3 0.00539 -0.00000 0.00000 -0.00000 -0.00000 0.00539 D4 -3.11981 -0.00000 0.00000 -0.00000 -0.00000 -3.11981 D5 1.23306 -0.00000 0.00000 -0.00001 -0.00001 1.23305 D6 -0.86259 0.00000 0.00000 -0.00001 -0.00001 -0.86260 D7 -2.94505 -0.00000 0.00000 -0.00001 -0.00001 -2.94506 D8 0.00640 -0.00000 0.00000 -0.00000 -0.00000 0.00640 D9 3.07635 0.00000 0.00000 0.00000 0.00000 3.07635 D10 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00823 D11 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D121 3.12212 -0.00000 0.00000 -0.00000 -0.00000 3.12212 D122 0.00185 -0.00000 0.00000 -0.00000 -0.00000 0.00185 D123 -0.01631 -0.00000 0.00000 0.00000 0.00000 -0.01631 D124 -3.13658 0.00000 0.00000 -0.00000 -0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.119160D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901840 8.101467 6.704197 2 9 0 -1.704622 11.027363 3.033247 3 9 0 2.317926 9.179448 -0.077773 4 8 0 1.178728 8.316900 4.486447 5 7 0 1.080396 11.284855 4.982751 6 7 0 2.362988 11.070278 5.339856 7 7 0 2.165364 13.019815 4.214714 8 7 0 -0.479053 7.325821 6.511558 9 7 0 3.573588 4.012775 12.031501 10 6 0 2.969497 12.137811 4.858354 11 6 0 0.983821 12.443674 4.310773 12 6 0 0.046626 10.313041 5.239233 13 6 0 0.063801 9.133616 4.237087 14 6 0 -1.256564 8.316968 4.394165 15 6 0 -1.258388 7.086940 3.485863 16 6 0 -1.425892 7.893473 5.822663 17 6 0 -2.170082 7.374655 8.070925 18 6 0 -0.876432 7.028209 7.795197 19 6 0 2.818875 4.523991 11.315293 20 6 0 0.069650 6.386335 8.713028 21 6 0 -0.205988 6.278598 10.080088 22 6 0 0.689044 5.667159 10.935964 23 6 0 1.889059 5.153218 10.434089 24 6 0 2.177854 5.258766 9.070993 25 6 0 1.273024 5.869927 8.223216 26 6 0 0.190199 9.631057 2.809689 27 6 0 1.219917 9.176783 1.992222 28 6 0 1.314262 9.633885 0.690920 29 6 0 0.417207 10.536742 0.151826 30 6 0 -0.612056 11.000290 0.959353 31 6 0 -0.703511 10.541400 2.257953 32 1 0 4.029049 12.287945 4.982862 33 1 0 0.047244 12.817222 3.931582 34 1 0 1.001547 7.861353 5.326689 35 1 0 -2.084778 8.971391 4.123434 36 1 0 -2.727154 7.231290 8.980369 37 1 0 -1.121323 6.686799 10.484316 38 1 0 0.469762 5.590350 11.990851 39 1 0 3.104864 4.860939 8.684485 40 1 0 1.490010 5.946576 7.168351 41 1 0 1.939325 8.473079 2.378991 42 1 0 0.526710 10.869012 -0.869539 43 1 0 -1.338837 11.711828 0.596623 44 1 0 -0.907934 10.830786 5.206127 45 1 0 0.197126 9.919339 6.241630 46 1 0 -0.406011 6.452276 3.720468 47 1 0 -2.172327 6.512832 3.626468 48 1 0 -1.194027 7.384738 2.440857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844591 0.000000 3 F 8.625724 5.410557 0.000000 4 O 4.649286 4.215697 4.782662 0.000000 5 N 5.381035 3.409280 5.618996 3.010772 0.000000 6 N 6.196263 4.676295 5.738289 3.116387 1.348558 7 N 7.487604 4.510269 5.761695 4.812971 2.185662 8 N 2.551202 5.225139 7.394478 2.798491 4.521403 9 N 9.328919 12.571098 13.225192 9.010476 10.429958 10 C 7.360150 5.139212 5.791528 4.236098 2.076466 11 C 6.299333 3.296322 5.629773 4.135108 1.343035 12 C 3.966186 2.905770 5.891891 2.415144 1.441834 13 C 3.993368 2.857066 4.868387 1.404375 2.493453 14 C 2.844226 3.065794 5.789566 2.437040 3.823110 15 C 3.753382 3.991355 5.465172 2.907491 5.033197 16 C 1.731700 4.204734 7.105283 2.957839 4.299815 17 C 1.712212 6.239962 9.476327 4.995082 5.949126 18 C 2.538590 6.273379 8.764439 4.102711 5.464253 19 C 8.172339 11.460722 12.317718 7.981816 9.425110 20 C 3.975781 7.546330 9.493915 4.777147 6.239558 21 C 4.689042 8.628710 10.861271 6.112360 7.259493 22 C 6.060376 9.844509 11.674409 6.989792 8.194658 23 C 6.749591 10.109034 11.264710 6.774061 8.244271 24 C 6.283786 9.208947 9.954461 5.600759 7.364231 25 C 4.971587 7.899449 8.997287 4.467664 6.313412 26 C 5.202648 2.364317 3.615053 2.348556 2.872229 27 C 6.351999 3.614043 2.343183 2.638608 3.661516 28 C 7.502220 4.067178 1.343407 4.019806 4.604368 29 C 7.738230 3.611850 2.346847 4.929153 4.933288 30 C 6.830045 2.344243 3.602206 4.779945 4.374140 31 C 5.527658 1.356269 4.054578 3.668433 3.340594 32 H 8.278092 6.185876 6.180674 4.913243 3.114602 33 H 6.214727 2.660759 5.870632 4.673438 2.126148 34 H 4.146277 4.754665 5.716506 0.972072 3.441639 35 H 2.843360 2.357975 6.089107 3.348225 4.013586 36 H 2.443089 7.129095 10.549791 6.052257 6.849072 37 H 4.411443 8.642867 11.384175 6.627360 7.500460 38 H 6.754415 10.701763 12.725919 8.015784 9.050621 39 H 7.106549 9.648441 9.800303 5.768638 7.685571 40 H 4.913994 7.288288 7.977670 3.592762 5.782894 41 H 6.502490 4.497863 2.584180 2.245945 3.927265 42 H 8.762177 4.498407 2.586498 5.968667 5.893114 43 H 7.264994 2.557231 4.498852 5.744075 5.027236 44 H 3.697168 2.322663 6.407237 3.345403 2.051715 45 H 3.622460 3.890769 6.706719 2.571385 2.056594 46 H 4.225119 4.805214 5.411463 2.564165 5.211199 47 H 3.539544 4.577297 6.402703 3.901768 5.932278 48 H 4.648268 3.725634 4.679561 3.268537 5.181230 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844692 6.685058 0.000000 9 N 9.800613 12.008830 7.607229 0.000000 10 C 1.318834 1.356036 6.146611 10.855190 0.000000 11 C 2.201665 1.318032 5.759851 11.721629 2.082380 12 C 2.439070 3.586825 3.289169 9.913007 3.466703 13 C 3.202033 4.418100 2.955678 9.964663 4.225426 14 C 4.645019 5.818811 2.463787 10.009262 5.716109 15 C 5.693736 6.888563 3.133569 10.287196 6.728301 16 C 4.967978 6.462352 1.301272 8.865905 6.185769 17 C 6.454850 8.095325 2.300781 7.744555 7.708667 18 C 5.732439 7.613916 1.376303 6.844106 7.037346 19 C 8.875109 11.091633 6.465482 1.159261 9.984238 20 C 6.211040 8.284317 2.455643 5.378069 7.506471 21 C 7.213157 9.244994 3.729028 4.819456 8.466439 22 C 7.956897 10.070565 4.867338 3.501110 9.165541 23 C 7.822239 10.031964 5.070937 2.586498 9.002261 24 C 6.908642 9.155189 4.228780 3.502166 8.105201 25 C 6.045282 8.245317 2.849417 4.821269 7.313459 26 C 3.632370 4.166420 4.412011 11.316104 4.266772 27 C 4.012304 4.538968 5.170779 11.532296 4.476989 28 C 4.977514 4.960445 6.513291 12.857301 5.135850 29 C 5.566540 5.072353 7.180493 13.915874 5.588293 30 C 5.295714 4.731799 6.659309 13.745451 5.415135 31 C 4.379640 4.266368 5.336992 12.507547 4.775102 32 H 2.094259 2.144530 6.876233 10.879760 1.077355 33 H 3.224549 2.146542 6.090053 12.472452 3.140075 34 H 3.485813 5.403765 1.970504 8.147480 4.730777 35 H 5.066323 5.870415 3.315025 10.915241 6.009328 36 H 7.341711 8.952945 3.340348 7.705036 8.574194 37 H 7.603997 9.498279 4.074760 5.620175 8.837408 38 H 8.823245 10.887623 5.825356 3.481971 9.999522 39 H 7.091742 9.350335 4.862274 3.484480 8.222558 40 H 5.509792 7.694854 2.492168 5.633037 6.771732 41 H 3.961269 4.908542 4.923704 10.758070 4.542990 42 H 6.478349 5.758539 8.249022 14.924084 6.354984 43 H 6.050896 5.203925 7.413686 14.634334 6.074994 44 H 3.282403 3.901270 3.764687 10.637435 4.106548 45 H 2.613200 4.194675 2.693773 8.933677 3.810658 46 H 5.622785 7.070277 2.925508 9.532136 6.709258 47 H 6.653953 7.842348 3.442655 10.483816 7.719863 48 H 5.885555 6.796041 4.133433 11.228568 6.765422 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436328 1.547783 0.000000 14 C 4.696380 2.529180 1.560433 0.000000 15 C 5.865371 3.896805 2.549785 1.529047 0.000000 16 C 5.366271 2.891887 2.504235 1.499542 2.477739 17 C 7.055552 4.643963 4.773101 3.903976 4.683670 18 C 6.702911 4.263227 4.239920 3.656831 4.326626 19 C 10.730895 8.838381 8.884823 8.882448 9.191994 20 C 7.543668 5.242786 5.251823 4.913122 5.438547 21 C 8.526946 6.306697 6.508808 6.130936 6.726423 22 C 9.481625 7.379002 7.568501 7.321339 7.830216 23 C 9.563744 7.550156 7.588015 7.508990 7.869151 24 C 8.701053 6.691055 6.546017 6.559005 6.807617 25 C 7.655391 5.490853 5.291797 5.200813 5.507421 26 C 3.285409 2.527528 1.516868 2.516052 3.004687 27 C 4.012979 3.634662 2.525448 3.555499 3.569370 28 C 4.594284 4.770251 3.793312 4.696535 4.573528 29 C 4.610237 5.105789 4.333937 5.072115 5.081786 30 C 3.982738 4.384466 3.832074 4.406080 4.702691 31 C 3.267997 3.082674 2.547075 3.133268 3.707957 32 H 3.122398 4.452602 5.121442 6.637238 7.566271 33 H 1.077265 2.825044 3.696289 4.708098 5.894020 34 H 4.693620 2.632545 1.919702 2.485207 3.015902 35 H 4.637688 2.754617 2.157690 1.089726 2.154199 36 H 7.921201 5.584546 5.822972 4.937064 5.689263 37 H 8.699763 6.482641 6.813171 6.306003 7.011223 38 H 10.306111 8.250285 8.534659 8.253744 8.806879 39 H 9.007000 7.137786 6.876276 7.026594 7.142738 40 H 7.115776 4.987070 4.558904 4.567114 4.734431 41 H 4.517787 3.892139 2.721474 3.781402 3.656762 42 H 5.433613 6.152778 5.413272 6.115520 6.038226 43 H 4.441311 5.042810 4.676274 5.094425 5.453784 44 H 2.642311 1.086435 2.182588 2.664602 4.135034 45 H 3.274044 1.087406 2.157157 2.844984 4.211324 46 H 6.178750 4.173372 2.770777 2.157402 1.088295 47 H 6.753106 4.686827 3.498805 2.163998 1.088418 48 H 5.816567 4.236164 2.804844 2.165266 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222943 1.367327 0.000000 19 C 7.716246 6.598629 5.684846 0.000000 20 C 3.586408 2.530903 1.466113 4.218809 0.000000 21 C 4.713985 3.015915 2.496426 3.708662 1.398727 22 C 5.964502 4.393017 3.763986 2.446815 2.417086 23 C 6.305803 5.195763 4.257615 1.427237 2.791572 24 C 5.520898 4.937780 3.753298 2.446975 2.417452 25 C 4.140235 3.760636 2.478907 3.709735 1.398107 26 C 3.835226 6.192163 5.724317 10.263399 6.737371 27 C 4.829024 7.189603 6.533419 10.541575 7.367425 28 C 6.072253 8.468131 7.877780 11.884956 8.743561 29 C 6.522444 8.910948 8.509078 12.905200 9.520549 30 C 5.828072 8.133089 7.910504 12.686971 9.048358 31 C 4.498945 6.780099 6.559990 11.430303 7.715590 32 H 7.055001 8.491513 7.722551 10.091739 8.026206 33 H 5.476277 7.188340 7.020923 11.444597 8.013678 34 H 2.477798 4.222196 3.211614 7.092534 3.809384 35 H 2.117408 4.259053 4.326419 9.774867 5.691085 36 H 3.478919 1.076091 2.207046 6.598468 2.933859 37 H 4.824918 2.719834 2.721745 4.570932 2.155494 38 H 6.851601 5.051569 4.634997 2.666802 3.396735 39 H 6.157437 5.875396 4.619373 2.667673 3.397083 40 H 3.755498 4.031169 2.676361 4.581131 2.144024 41 H 4.849691 7.105763 6.273071 9.809505 6.926053 42 H 7.579714 9.970714 9.581139 13.927794 10.589094 43 H 6.472936 8.681430 8.600556 13.558815 9.809217 44 H 3.045686 4.663145 4.600420 9.538694 5.745186 45 H 2.629420 3.927520 3.453220 7.856552 4.313488 46 H 2.745257 4.784267 4.142029 8.473461 5.015602 47 H 2.699372 4.527245 4.395823 9.380065 5.560176 48 H 3.427709 5.714058 5.375587 10.151004 6.475633 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398588 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015900 9.055257 9.003812 7.891238 6.680186 27 C 8.708976 9.622360 9.375604 8.147239 7.054319 28 C 10.085910 11.003942 10.739464 9.492791 8.420485 29 C 10.820839 11.835724 11.699299 10.512300 9.362635 30 C 10.278476 11.387182 11.411154 10.322180 9.090537 31 C 8.922152 10.050140 10.129319 9.089884 7.830307 32 H 8.945921 9.509462 9.230372 8.339611 7.699775 33 H 8.978967 10.029789 10.218211 9.385270 8.257455 34 H 5.153451 6.031261 5.848692 4.709243 3.525528 35 H 6.801670 8.063660 8.378197 7.512121 6.140206 36 H 2.910890 4.235713 5.266983 5.287548 4.292786 37 H 1.080678 2.126284 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290055 9.091654 8.712554 7.427758 6.432365 42 H 11.895507 12.901765 12.739635 11.533227 10.403175 43 H 10.988150 12.147110 12.256035 11.217133 9.955629 44 H 6.706015 7.876828 8.209112 7.450281 6.202381 45 H 5.305776 6.352936 6.569266 5.800821 4.634866 46 H 6.365135 7.340227 7.213016 6.060440 4.840768 47 H 6.750598 7.895020 8.042830 7.080933 5.780473 48 H 7.781878 8.869210 8.853071 7.736152 6.466582 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380329 32 H 5.149613 5.149222 5.730172 6.281005 6.275870 33 H 3.380936 4.288248 4.716021 4.429900 3.545429 34 H 3.182048 3.591200 4.972928 5.854773 5.615182 35 H 2.708617 3.937672 4.875912 4.948123 4.036923 36 H 7.235132 8.258240 9.529978 9.937615 9.111296 37 H 8.323980 9.154075 10.513229 11.133260 10.468547 38 H 10.034900 10.648842 12.031284 12.830903 12.334170 39 H 8.109409 8.183270 9.480735 10.594550 10.544419 40 H 5.853447 6.107331 7.455484 8.452937 8.277098 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158441 43 H 3.400767 3.862819 3.371301 2.159251 1.079847 44 H 2.896233 4.194361 5.172796 5.233395 4.260443 45 H 3.444034 4.433391 5.669202 6.124976 5.452126 46 H 3.360005 3.612951 4.718065 5.485960 5.324532 47 H 3.996496 4.612452 5.524012 5.913600 5.448415 48 H 2.664220 3.039708 3.796373 4.215550 3.950413 31 32 33 34 35 31 C 0.000000 32 H 5.733470 0.000000 33 H 2.923018 4.152120 0.000000 34 H 4.416674 5.373891 5.236186 0.000000 35 H 2.802293 7.008355 4.401447 3.493624 0.000000 36 H 7.761626 9.337886 8.024349 5.258286 5.199079 37 H 9.094259 9.389630 9.049085 5.699760 6.827036 38 H 10.982658 10.326578 10.833191 7.060546 8.936071 39 H 9.384650 8.349644 9.759178 4.970032 8.039364 40 H 7.073609 7.171893 7.730719 2.701237 5.585707 41 H 3.358152 5.069547 4.986190 3.153183 4.414159 42 H 3.376682 6.966373 5.203477 6.903965 5.945639 43 H 2.129215 6.955948 3.776912 6.532769 4.528224 44 H 2.969388 5.152375 2.546126 3.532447 2.452455 45 H 4.131317 4.677438 3.708977 2.391550 3.254604 46 H 4.352975 7.437637 6.384555 2.558645 3.053945 47 H 4.501068 8.581888 6.690659 3.844833 2.509811 48 H 3.199777 7.601563 5.768440 3.657286 2.478300 36 37 38 39 40 36 H 0.000000 37 H 2.266499 0.000000 38 H 4.687852 2.450184 0.000000 39 H 6.302265 4.943056 4.290438 0.000000 40 H 4.766379 4.285162 4.942096 2.466784 0.000000 41 H 8.179014 8.846166 10.141873 7.359707 5.433513 42 H 10.992787 12.211345 13.901697 11.576839 9.474492 43 H 9.606760 11.093452 13.060320 11.493244 9.188476 44 H 5.523661 6.713973 8.682897 7.990030 5.784113 45 H 4.824699 5.494361 7.201946 6.325337 4.279393 46 H 5.801821 6.805609 8.361168 6.284906 3.967180 47 H 5.430311 6.940098 8.820120 7.494066 5.126235 48 H 6.718575 8.074010 9.858520 7.989550 5.623305 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653855 6.242868 4.712689 0.000000 45 H 4.477377 7.181868 6.118684 1.767529 0.000000 46 H 3.373989 6.437834 6.188009 4.650856 4.329036 47 H 4.722758 6.817271 6.074884 4.768515 4.904862 48 H 3.317560 5.104883 4.705940 4.427620 4.775498 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390044 0.0703934 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4046633374 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3648181887 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000062 -0.000001 -0.000005 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2925. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3090 1578. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2925. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3328 2861. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000007 0.000004417 0.000001563 2 9 0.000002342 0.000003508 0.000001628 3 9 -0.000001784 -0.000001433 -0.000000777 4 8 -0.000000531 -0.000001088 -0.000000497 5 7 0.000003534 -0.000001059 0.000000448 6 7 0.000003651 -0.000002809 -0.000000229 7 7 0.000006006 -0.000002339 0.000000380 8 7 -0.000001206 0.000000996 -0.000000019 9 7 -0.000003205 -0.000006376 -0.000002671 10 6 0.000004817 -0.000003501 -0.000000525 11 6 0.000004933 -0.000000882 0.000000450 12 6 0.000002509 0.000000588 0.000000661 13 6 -0.000000091 0.000000846 0.000000400 14 6 -0.000000705 0.000002610 0.000000615 15 6 -0.000003118 0.000002760 0.000000401 16 6 -0.000000690 0.000002377 0.000000691 17 6 -0.000000392 0.000002910 0.000000914 18 6 -0.000000989 0.000001107 0.000000394 19 6 -0.000002977 -0.000004912 -0.000002387 20 6 -0.000001486 -0.000000459 -0.000000483 21 6 -0.000000969 -0.000000383 -0.000000300 22 6 -0.000001499 -0.000001895 -0.000000895 23 6 -0.000002283 -0.000003585 -0.000001505 24 6 -0.000002946 -0.000003496 -0.000001781 25 6 -0.000002435 -0.000002035 -0.000001140 26 6 0.000000426 0.000000737 0.000000401 27 6 -0.000000732 -0.000000451 -0.000000221 28 6 -0.000000818 -0.000000070 -0.000000321 29 6 0.000000387 0.000001125 0.000000504 30 6 0.000001316 0.000002516 0.000001149 31 6 0.000001307 0.000002437 0.000000905 32 1 0.000005137 -0.000005203 -0.000000811 33 1 0.000005402 0.000000964 0.000001215 34 1 -0.000001054 -0.000000893 -0.000000544 35 1 0.000000002 0.000003755 0.000001318 36 1 -0.000000132 0.000003445 0.000001156 37 1 -0.000000169 0.000000748 0.000000244 38 1 -0.000001034 -0.000001868 -0.000000802 39 1 -0.000003643 -0.000004787 -0.000002299 40 1 -0.000002835 -0.000002098 -0.000001201 41 1 -0.000001578 -0.000001509 -0.000000751 42 1 0.000000276 0.000001329 0.000000518 43 1 0.000002169 0.000003647 0.000001628 44 1 0.000003284 0.000001851 0.000001230 45 1 0.000002379 -0.000000041 0.000000380 46 1 -0.000003770 0.000001497 -0.000000167 47 1 -0.000003729 0.000004088 0.000000711 48 1 -0.000003070 0.000002915 0.000000422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006376 RMS 0.000002236 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 0.000000060 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= -3.55D-11 DEPred=-3.12D-11 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-6.39615493D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052725D-03 Quartic linear search produced a step of -0.20438. Iteration 1 RMS(Cart)= 0.00000953 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 0.00000 -0.00000 0.00000 0.00000 3.23561 R3 2.56298 0.00000 -0.00000 0.00000 0.00000 2.56298 R4 2.53867 -0.00000 -0.00000 0.00000 -0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65388 R6 1.83695 -0.00000 -0.00000 0.00000 -0.00000 1.83695 R7 2.54841 0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 0.00000 -0.00000 0.00000 0.00000 2.53797 R9 2.72467 -0.00000 -0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 -0.00000 -0.00000 0.00000 -0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 -0.00000 -0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 0.00000 0.00000 -0.00000 0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 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-0.00000 0.00000 2.64204 R35 2.60992 -0.00000 -0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 -0.00000 -0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 0.00000 -0.00000 0.00000 0.00000 2.64060 R40 2.61231 -0.00000 -0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 -0.00000 -0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 -0.00000 -0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 0.00000 -0.00000 0.00000 -0.00000 2.03735 R47 2.61198 -0.00000 -0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 -0.00000 -0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 0.00000 -0.00000 0.00000 0.00000 1.56190 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-8.924532D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901842 8.101467 6.704201 2 9 0 -1.704623 11.027364 3.033243 3 9 0 2.317926 9.179439 -0.077769 4 8 0 1.178728 8.316906 4.486451 5 7 0 1.080397 11.284861 4.982747 6 7 0 2.362987 11.070284 5.339856 7 7 0 2.165369 13.019814 4.214702 8 7 0 -0.479052 7.325829 6.511563 9 7 0 3.573588 4.012765 12.031495 10 6 0 2.969499 12.137814 4.858349 11 6 0 0.983824 12.443676 4.310761 12 6 0 0.046626 10.313049 5.239232 13 6 0 0.063800 9.133622 4.237090 14 6 0 -1.256565 8.316974 4.394170 15 6 0 -1.258389 7.086944 3.485870 16 6 0 -1.425893 7.893480 5.822668 17 6 0 -2.170085 7.374651 8.070927 18 6 0 -0.876432 7.028211 7.795200 19 6 0 2.818875 4.523983 11.315289 20 6 0 0.069649 6.386335 8.713030 21 6 0 -0.205993 6.278583 10.080088 22 6 0 0.689039 5.667141 10.935961 23 6 0 1.889059 5.153213 10.434086 24 6 0 2.177859 5.258776 9.070993 25 6 0 1.273029 5.869939 8.223218 26 6 0 0.190199 9.631057 2.809690 27 6 0 1.219917 9.176781 1.992225 28 6 0 1.314262 9.633878 0.690922 29 6 0 0.417207 10.536733 0.151825 30 6 0 -0.612056 11.000284 0.959349 31 6 0 -0.703511 10.541399 2.257951 32 1 0 4.029051 12.287948 4.982859 33 1 0 0.047249 12.817223 3.931567 34 1 0 1.001546 7.861361 5.326695 35 1 0 -2.084779 8.971396 4.123438 36 1 0 -2.727158 7.231280 8.980370 37 1 0 -1.121333 6.686773 10.484315 38 1 0 0.469752 5.590320 11.990847 39 1 0 3.104873 4.860959 8.684485 40 1 0 1.490019 5.946599 7.168354 41 1 0 1.939325 8.473078 2.378998 42 1 0 0.526711 10.869000 -0.869542 43 1 0 -1.338837 11.711821 0.596617 44 1 0 -0.907934 10.830795 5.206125 45 1 0 0.197125 9.919350 6.241630 46 1 0 -0.406011 6.452281 3.720475 47 1 0 -2.172327 6.512836 3.626476 48 1 0 -1.194029 7.384740 2.440862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844598 0.000000 3 F 8.625724 5.410557 0.000000 4 O 4.649287 4.215698 4.782661 0.000000 5 N 5.381043 3.409282 5.618995 3.010770 0.000000 6 N 6.196268 4.676297 5.738291 3.116386 1.348558 7 N 7.487614 4.510270 5.761689 4.812967 2.185662 8 N 2.551202 5.225140 7.394475 2.798490 4.521404 9 N 9.328919 12.571103 13.225183 9.010475 10.429968 10 C 7.360157 5.139215 5.791527 4.236096 2.076466 11 C 6.299344 3.296323 5.629767 4.135104 1.343035 12 C 3.966193 2.905771 5.891891 2.415144 1.441834 13 C 3.993371 2.857066 4.868387 1.404375 2.493452 14 C 2.844226 3.065794 5.789565 2.437040 3.823110 15 C 3.753378 3.991353 5.465170 2.907491 5.033196 16 C 1.731700 4.204736 7.105282 2.957839 4.299816 17 C 1.712212 6.239970 9.476326 4.995083 5.949137 18 C 2.538591 6.273384 8.764437 4.102711 5.464261 19 C 8.172339 11.460727 12.317710 7.981815 9.425119 20 C 3.975781 7.546335 9.493910 4.777146 6.239566 21 C 4.689042 8.628721 10.861270 6.112363 7.259511 22 C 6.060377 9.844519 11.674407 6.989795 8.194676 23 C 6.749591 10.109039 11.264703 6.774060 8.244280 24 C 6.283786 9.208946 9.954450 5.600754 7.364230 25 C 4.971587 7.899448 8.997277 4.467658 6.313410 26 C 5.202651 2.364317 3.615052 2.348555 2.872228 27 C 6.352000 3.614043 2.343183 2.638607 3.661514 28 C 7.502222 4.067178 1.343407 4.019804 4.604367 29 C 7.738233 3.611850 2.346847 4.929152 4.933287 30 C 6.830050 2.344243 3.602206 4.779945 4.374141 31 C 5.527663 1.356269 4.054578 3.668433 3.340595 32 H 8.278099 6.185879 6.180674 4.913241 3.114602 33 H 6.214740 2.660759 5.870624 4.673436 2.126148 34 H 4.146277 4.754666 5.716504 0.972072 3.441638 35 H 2.843361 2.357975 6.089108 3.348225 4.013585 36 H 2.443089 7.129105 10.549790 6.052258 6.849086 37 H 4.411444 8.642883 11.384178 6.627366 7.500485 38 H 6.754416 10.701776 12.725919 8.015789 9.050644 39 H 7.106549 9.648437 9.800288 5.768630 7.685564 40 H 4.913994 7.288282 7.977655 3.592751 5.782881 41 H 6.502490 4.497863 2.584180 2.245943 3.927263 42 H 8.762180 4.498407 2.586498 5.968666 5.893114 43 H 7.264999 2.557231 4.498852 5.744074 5.027238 44 H 3.697178 2.322664 6.407237 3.345404 2.051715 45 H 3.622467 3.890769 6.706718 2.571385 2.056594 46 H 4.225116 4.805212 5.411458 2.564165 5.211197 47 H 3.539538 4.577295 6.402701 3.901768 5.932277 48 H 4.648266 3.725631 4.679560 3.268538 5.181229 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844691 6.685058 0.000000 9 N 9.800621 12.008841 7.607229 0.000000 10 C 1.318834 1.356036 6.146610 10.855199 0.000000 11 C 2.201665 1.318032 5.759852 11.721641 2.082381 12 C 2.439070 3.586825 3.289171 9.913015 3.466703 13 C 3.202033 4.418097 2.955678 9.964664 4.225425 14 C 4.645019 5.818810 2.463787 10.009261 5.716108 15 C 5.693736 6.888560 3.133569 10.287190 6.728300 16 C 4.967978 6.462354 1.301272 8.865905 6.185770 17 C 6.454859 8.095338 2.300780 7.744556 7.708677 18 C 5.732444 7.613923 1.376304 6.844106 7.037352 19 C 8.875117 11.091643 6.465481 1.159261 9.984246 20 C 6.211046 8.284325 2.455643 5.378069 7.506478 21 C 7.213173 9.245015 3.729029 4.819456 8.466457 22 C 7.956913 10.070585 4.867339 3.501110 9.165559 23 C 7.822246 10.031974 5.070937 2.586498 9.002269 24 C 6.908639 9.155186 4.228779 3.502166 8.105197 25 C 6.045278 8.245313 2.849416 4.821269 7.313454 26 C 3.632371 4.166416 4.412010 11.316104 4.266772 27 C 4.012305 4.538963 5.170777 11.532292 4.476987 28 C 4.977516 4.960440 6.513288 12.857295 5.135849 29 C 5.566543 5.072349 7.180492 13.915871 5.588293 30 C 5.295717 4.731797 6.659308 13.745451 5.415137 31 C 4.379642 4.266367 5.336992 12.507549 4.775103 32 H 2.094259 2.144530 6.876231 10.879768 1.077355 33 H 3.224549 2.146541 6.090056 12.472465 3.140075 34 H 3.485812 5.403763 1.970502 8.147480 4.730775 35 H 5.066323 5.870415 3.315025 10.915241 6.009328 36 H 7.341722 8.952963 3.340348 7.705037 8.574207 37 H 7.604020 9.498309 4.074761 5.620175 8.837434 38 H 8.823267 10.887651 5.825356 3.481972 9.999547 39 H 7.091732 9.350323 4.862273 3.484480 8.222545 40 H 5.509776 7.694838 2.492166 5.633037 6.771715 41 H 3.961269 4.908535 4.923700 10.758062 4.542987 42 H 6.478352 5.758536 8.249020 14.924080 6.354985 43 H 6.050899 5.203925 7.413686 14.634336 6.074997 44 H 3.282403 3.901271 3.764690 10.637445 4.106548 45 H 2.613199 4.194675 2.693776 8.933688 3.810657 46 H 5.622784 7.070272 2.925508 9.532129 6.709255 47 H 6.653953 7.842345 3.442654 10.483808 7.719862 48 H 5.885556 6.796037 4.133433 11.228562 6.765421 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436326 1.547783 0.000000 14 C 4.696379 2.529180 1.560433 0.000000 15 C 5.865368 3.896805 2.549785 1.529047 0.000000 16 C 5.366273 2.891889 2.504235 1.499542 2.477738 17 C 7.055565 4.643973 4.773104 3.903977 4.683665 18 C 6.702919 4.263235 4.239922 3.656831 4.326623 19 C 10.730906 8.838389 8.884824 8.882447 9.191989 20 C 7.543677 5.242794 5.251824 4.913121 5.438543 21 C 8.526967 6.306712 6.508814 6.130938 6.726418 22 C 9.481646 7.379016 7.568506 7.321340 7.830210 23 C 9.563755 7.550164 7.588016 7.508989 7.869146 24 C 8.701053 6.691056 6.546014 6.559003 6.807614 25 C 7.655389 5.490853 5.291794 5.200811 5.507418 26 C 3.285404 2.527528 1.516868 2.516052 3.004685 27 C 4.012973 3.634662 2.525448 3.555498 3.569369 28 C 4.594278 4.770251 3.793312 4.696534 4.573525 29 C 4.610232 5.105789 4.333937 5.072114 5.081783 30 C 3.982735 4.384467 3.832074 4.406080 4.702688 31 C 3.267995 3.082675 2.547075 3.133268 3.707955 32 H 3.122399 4.452602 5.121441 6.637238 7.566270 33 H 1.077265 2.825045 3.696287 4.708097 5.894017 34 H 4.693618 2.632546 1.919702 2.485206 3.015902 35 H 4.637687 2.754617 2.157690 1.089726 2.154199 36 H 7.921219 5.584558 5.822976 4.937064 5.689257 37 H 8.699792 6.482662 6.813181 6.306006 7.011217 38 H 10.306138 8.250304 8.534666 8.253745 8.806872 39 H 9.006992 7.137782 6.876270 7.026591 7.142735 40 H 7.115763 4.987061 4.558895 4.567110 4.734430 41 H 4.517781 3.892139 2.721474 3.781401 3.656761 42 H 5.433609 6.152779 5.413272 6.115519 6.038223 43 H 4.441310 5.042811 4.676275 5.094425 5.453782 44 H 2.642312 1.086435 2.182588 2.664603 4.135035 45 H 3.274045 1.087406 2.157157 2.844984 4.211325 46 H 6.178745 4.173372 2.770776 2.157402 1.088295 47 H 6.753103 4.686827 3.498804 2.163998 1.088418 48 H 5.816563 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598629 5.684846 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713986 3.015915 2.496426 3.708662 1.398727 22 C 5.964502 4.393017 3.763986 2.446815 2.417086 23 C 6.305803 5.195764 4.257615 1.427237 2.791573 24 C 5.520897 4.937780 3.753298 2.446974 2.417452 25 C 4.140234 3.760636 2.478907 3.709735 1.398107 26 C 3.835226 6.192166 5.724318 10.263399 6.737372 27 C 4.829023 7.189604 6.533418 10.541570 7.367423 28 C 6.072252 8.468131 7.877779 11.884951 8.743558 29 C 6.522444 8.910950 8.509079 12.905197 9.520548 30 C 5.828073 8.133093 7.910507 12.686971 9.048360 31 C 4.498946 6.780105 6.559993 11.430304 7.715593 32 H 7.055001 8.491521 7.722555 10.091746 8.026212 33 H 5.476282 7.188356 7.020934 11.444610 8.013690 34 H 2.477797 4.222196 3.211613 7.092533 3.809383 35 H 2.117408 4.259054 4.326419 9.774867 5.691086 36 H 3.478919 1.076091 2.207046 6.598469 2.933860 37 H 4.824920 2.719834 2.721745 4.570932 2.155494 38 H 6.851601 5.051569 4.634997 2.666802 3.396735 39 H 6.157436 5.875396 4.619372 2.667672 3.397083 40 H 3.755497 4.031170 2.676362 4.581131 2.144024 41 H 4.849690 7.105762 6.273068 9.809498 6.926049 42 H 7.579714 9.970716 9.581139 13.927791 10.589093 43 H 6.472937 8.681436 8.600559 13.558816 9.809220 44 H 3.045689 4.663158 4.600429 9.538703 5.745196 45 H 2.629423 3.927531 3.453229 7.856562 4.313498 46 H 2.745256 4.784261 4.142026 8.473454 5.015596 47 H 2.699371 4.527237 4.395818 9.380057 5.560170 48 H 3.427709 5.714054 5.375585 10.150999 6.475630 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015905 9.055261 9.003812 7.891233 6.680181 27 C 8.708977 9.622360 9.375600 8.147231 7.054311 28 C 10.085911 11.003942 10.739460 9.492782 8.420476 29 C 10.820842 11.835727 11.699297 10.512293 9.362628 30 C 10.278483 11.387188 11.411155 10.322176 9.090532 31 C 8.922160 10.050146 10.129321 9.089881 7.830304 32 H 8.945938 9.509479 9.230378 8.339605 7.699768 33 H 8.978990 10.029811 10.218223 9.385272 8.257456 34 H 5.153453 6.031263 5.848691 4.709239 3.525523 35 H 6.801673 8.063662 8.378198 7.512119 6.140204 36 H 2.910890 4.235714 5.266984 5.287549 4.292788 37 H 1.080678 2.126283 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290053 9.091652 8.712548 7.427748 6.432356 42 H 11.895511 12.901767 12.739632 11.533219 10.403168 43 H 10.988158 12.147118 12.256037 11.217129 9.955625 44 H 6.706032 7.876844 8.209122 7.450283 6.202382 45 H 5.305793 6.352952 6.569276 5.800823 4.634867 46 H 6.365128 7.340220 7.213009 6.060436 4.840764 47 H 6.750588 7.895010 8.042822 7.080929 5.780470 48 H 7.781874 8.869205 8.853066 7.736148 6.466579 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380329 32 H 5.149613 5.149221 5.730173 6.281008 6.275873 33 H 3.380931 4.288242 4.716014 4.429894 3.545423 34 H 3.182047 3.591198 4.972927 5.854772 5.615181 35 H 2.708617 3.937673 4.875913 4.948124 4.036924 36 H 7.235136 8.258241 9.529979 9.937619 9.111302 37 H 8.323989 9.154080 10.513234 11.133268 10.468558 38 H 10.034906 10.648844 12.031287 12.830909 12.334179 39 H 8.109401 8.183258 9.480722 10.594539 10.544410 40 H 5.853436 6.107319 7.455471 8.452925 8.277088 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371301 2.159251 1.079847 44 H 2.896233 4.194361 5.172796 5.233395 4.260443 45 H 3.444034 4.433391 5.669202 6.124976 5.452127 46 H 3.360002 3.612948 4.718060 5.485955 5.324528 47 H 3.996495 4.612451 5.524010 5.913598 5.448413 48 H 2.664219 3.039708 3.796372 4.215547 3.950409 31 32 33 34 35 31 C 0.000000 32 H 5.733472 0.000000 33 H 2.923013 4.152120 0.000000 34 H 4.416674 5.373889 5.236186 0.000000 35 H 2.802294 7.008355 4.401448 3.493624 0.000000 36 H 7.761633 9.337898 8.024370 5.258286 5.199081 37 H 9.094272 9.389656 9.049117 5.699765 6.827041 38 H 10.982667 10.326603 10.833219 7.060549 8.936074 39 H 9.384643 8.349629 9.759172 4.970025 8.039361 40 H 7.073600 7.171874 7.730709 2.701227 5.585704 41 H 3.358152 5.069544 4.986183 3.153181 4.414159 42 H 3.376682 6.966376 5.203470 6.903964 5.945640 43 H 2.129215 6.955952 3.776908 6.532769 4.528225 44 H 2.969388 5.152375 2.546129 3.532448 2.452455 45 H 4.131318 4.677437 3.708979 2.391551 3.254603 46 H 4.352972 7.437634 6.384551 2.558646 3.053945 47 H 4.501067 8.581887 6.690658 3.844833 2.509812 48 H 3.199775 7.601563 5.768435 3.657287 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266498 0.000000 38 H 4.687852 2.450184 0.000000 39 H 6.302266 4.943056 4.290438 0.000000 40 H 4.766381 4.285162 4.942096 2.466783 0.000000 41 H 8.179012 8.846168 10.141873 7.359693 5.433499 42 H 10.992790 12.211353 13.901702 11.576826 9.474480 43 H 9.606768 11.093466 13.060331 11.493236 9.188468 44 H 5.523677 6.713996 8.682917 7.990028 5.784107 45 H 4.824712 5.494384 7.201966 6.325334 4.279386 46 H 5.801815 6.805601 8.361160 6.284903 3.967180 47 H 5.430301 6.940086 8.820109 7.494064 5.126237 48 H 6.718571 8.074006 9.858515 7.989547 5.623304 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653854 6.242868 4.712690 0.000000 45 H 4.477376 7.181868 6.118685 1.767529 0.000000 46 H 3.373986 6.437828 6.188005 4.650856 4.329037 47 H 4.722757 6.817269 6.074882 4.768516 4.904862 48 H 3.317561 5.104879 4.705937 4.427620 4.775499 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390043 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4044970764 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3646519261 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000012 -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= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 610. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 3558 3309. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2780. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2790 849. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000034 0.000004300 0.000001484 2 9 0.000002419 0.000003522 0.000001627 3 9 -0.000001757 -0.000001430 -0.000000802 4 8 -0.000000719 -0.000000958 -0.000000426 5 7 0.000003741 -0.000000750 0.000000359 6 7 0.000003622 -0.000002940 -0.000000238 7 7 0.000005662 -0.000002235 0.000000258 8 7 -0.000001220 0.000000824 0.000000053 9 7 -0.000003220 -0.000006322 -0.000002701 10 6 0.000004838 -0.000003678 -0.000000398 11 6 0.000005094 -0.000000722 0.000000595 12 6 0.000002512 0.000000465 0.000000602 13 6 0.000000140 0.000000708 0.000000245 14 6 -0.000000745 0.000002588 0.000000711 15 6 -0.000003043 0.000002753 0.000000404 16 6 -0.000000726 0.000002444 0.000000727 17 6 -0.000000298 0.000002977 0.000000925 18 6 -0.000001028 0.000001099 0.000000241 19 6 -0.000002873 -0.000005048 -0.000002229 20 6 -0.000001523 -0.000000422 -0.000000422 21 6 -0.000000972 -0.000000419 -0.000000336 22 6 -0.000001454 -0.000001878 -0.000000868 23 6 -0.000002393 -0.000003498 -0.000001614 24 6 -0.000002906 -0.000003569 -0.000001783 25 6 -0.000002409 -0.000002018 -0.000001128 26 6 0.000000343 0.000000847 0.000000298 27 6 -0.000000784 -0.000000396 -0.000000240 28 6 -0.000000712 -0.000000201 -0.000000214 29 6 0.000000282 0.000001243 0.000000486 30 6 0.000001302 0.000002526 0.000001131 31 6 0.000001291 0.000002325 0.000000979 32 1 0.000005190 -0.000005177 -0.000000834 33 1 0.000005467 0.000000825 0.000001262 34 1 -0.000001042 -0.000000915 -0.000000511 35 1 0.000000007 0.000003782 0.000001295 36 1 -0.000000125 0.000003494 0.000001176 37 1 -0.000000176 0.000000802 0.000000239 38 1 -0.000001005 -0.000001852 -0.000000811 39 1 -0.000003678 -0.000004788 -0.000002277 40 1 -0.000002863 -0.000002102 -0.000001220 41 1 -0.000001590 -0.000001504 -0.000000798 42 1 0.000000281 0.000001342 0.000000483 43 1 0.000002202 0.000003629 0.000001629 44 1 0.000003199 0.000001847 0.000001220 45 1 0.000002361 -0.000000045 0.000000418 46 1 -0.000003803 0.000001501 -0.000000169 47 1 -0.000003767 0.000004067 0.000000715 48 1 -0.000003091 0.000002957 0.000000454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006322 RMS 0.000002236 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 0.000000026 Search for a local minimum. Step number 153 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 DE= -4.73D-11 DEPred=-8.92D-12 R= 5.30D+00 Trust test= 5.30D+00 RLast= 2.25D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-9.99040187D-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= 2.11052724D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000636 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 -0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65388 R6 1.83695 -0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 -0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 -0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 -0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 -0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 -0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 -0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 -0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85595 -0.00000 0.00000 -0.00000 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0.00000 -0.01043 D103 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D104 3.13706 0.00000 0.00000 0.00000 0.00000 3.13706 D105 0.02911 -0.00000 0.00000 -0.00000 -0.00000 0.02911 D106 -3.13400 -0.00000 0.00000 -0.00000 -0.00000 -3.13400 D107 -3.11849 -0.00000 0.00000 -0.00000 -0.00000 -3.11849 D108 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D109 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D110 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D111 0.00276 0.00000 0.00000 -0.00000 -0.00000 0.00276 D112 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D113 -3.13831 -0.00000 0.00000 -0.00000 -0.00000 -3.13831 D114 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00169 D115 0.00455 -0.00000 0.00000 -0.00000 -0.00000 0.00455 D116 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D117 -0.00481 0.00000 0.00000 0.00000 0.00000 -0.00481 D118 3.13355 0.00000 0.00000 0.00000 0.00000 3.13356 D119 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D120 -0.00300 -0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12212 -0.00000 0.00000 -0.00000 -0.00000 3.12212 D122 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D123 -0.01631 -0.00000 0.00000 -0.00000 -0.00000 -0.01631 D124 -3.13658 0.00000 0.00000 0.00000 0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.451099D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901837 8.101480 6.704204 2 9 0 -1.704627 11.027361 3.033241 3 9 0 2.317925 9.179442 -0.077770 4 8 0 1.178728 8.316908 4.486451 5 7 0 1.080394 11.284861 4.982750 6 7 0 2.362982 11.070286 5.339870 7 7 0 2.165370 13.019811 4.214706 8 7 0 -0.479054 7.325824 6.511560 9 7 0 3.573588 4.012763 12.031492 10 6 0 2.969497 12.137813 4.858363 11 6 0 0.983826 12.443673 4.310759 12 6 0 0.046622 10.313048 5.239231 13 6 0 0.063799 9.133622 4.237089 14 6 0 -1.256564 8.316971 4.394168 15 6 0 -1.258384 7.086940 3.485869 16 6 0 -1.425892 7.893479 5.822667 17 6 0 -2.170080 7.374664 8.070930 18 6 0 -0.876431 7.028213 7.795200 19 6 0 2.818875 4.523981 11.315286 20 6 0 0.069650 6.386335 8.713029 21 6 0 -0.205991 6.278586 10.080087 22 6 0 0.689041 5.667143 10.935961 23 6 0 1.889059 5.153211 10.434084 24 6 0 2.177857 5.258771 9.070991 25 6 0 1.273028 5.869935 8.223216 26 6 0 0.190197 9.631057 2.809689 27 6 0 1.219916 9.176782 1.992224 28 6 0 1.314261 9.633880 0.690921 29 6 0 0.417205 10.536734 0.151823 30 6 0 -0.612059 11.000283 0.959348 31 6 0 -0.703514 10.541398 2.257949 32 1 0 4.029048 12.287949 4.982880 33 1 0 0.047253 12.817218 3.931557 34 1 0 1.001545 7.861361 5.326693 35 1 0 -2.084779 8.971391 4.123434 36 1 0 -2.727151 7.231301 8.980376 37 1 0 -1.121329 6.686779 10.484316 38 1 0 0.469756 5.590325 11.990847 39 1 0 3.104870 4.860951 8.684481 40 1 0 1.490016 5.946593 7.168352 41 1 0 1.939324 8.473080 2.378996 42 1 0 0.526709 10.869001 -0.869543 43 1 0 -1.338841 11.711819 0.596615 44 1 0 -0.907938 10.830794 5.206122 45 1 0 0.197119 9.919349 6.241629 46 1 0 -0.406006 6.452278 3.720479 47 1 0 -2.172322 6.512831 3.626474 48 1 0 -1.194021 7.384734 2.440862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844591 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649285 4.215698 4.782662 0.000000 5 N 5.381030 3.409286 5.618998 3.010768 0.000000 6 N 6.196252 4.676304 5.738305 3.116387 1.348558 7 N 7.487601 4.510276 5.761689 4.812962 2.185662 8 N 2.551202 5.225142 7.394475 2.798491 4.521406 9 N 9.328919 12.571104 13.225184 9.010475 10.429966 10 C 7.360142 5.139222 5.791538 4.236093 2.076466 11 C 6.299333 3.296326 5.629762 4.135098 1.343035 12 C 3.966181 2.905771 5.891892 2.415143 1.441834 13 C 3.993366 2.857066 4.868387 1.404375 2.493453 14 C 2.844227 3.065795 5.789565 2.437040 3.823110 15 C 3.753386 3.991356 5.465170 2.907490 5.033197 16 C 1.731700 4.204736 7.105282 2.957839 4.299814 17 C 1.712212 6.239964 9.476325 4.995080 5.949124 18 C 2.538591 6.273383 8.764437 4.102710 5.464255 19 C 8.172339 11.460728 12.317711 7.981815 9.425117 20 C 3.975781 7.546335 9.493911 4.777146 6.239562 21 C 4.689042 8.628720 10.861270 6.112362 7.259505 22 C 6.060377 9.844519 11.674407 6.989794 8.194670 23 C 6.749592 10.109040 11.264704 6.774060 8.244278 24 C 6.283786 9.208948 9.954451 5.600756 7.364231 25 C 4.971588 7.899450 8.997279 4.467660 6.313410 26 C 5.202647 2.364317 3.615052 2.348556 2.872231 27 C 6.351998 3.614043 2.343183 2.638607 3.661517 28 C 7.502220 4.067178 1.343407 4.019805 4.604371 29 C 7.738230 3.611850 2.346847 4.929152 4.933292 30 C 6.830045 2.344242 3.602206 4.779945 4.374145 31 C 5.527658 1.356269 4.054578 3.668434 3.340599 32 H 8.278082 6.185887 6.180690 4.913240 3.114602 33 H 6.214732 2.660759 5.870611 4.673428 2.126148 34 H 4.146274 4.754666 5.716504 0.972072 3.441637 35 H 2.843361 2.357976 6.089106 3.348225 4.013588 36 H 2.443089 7.129097 10.549789 6.052255 6.849069 37 H 4.411443 8.642881 11.384178 6.627365 7.500477 38 H 6.754416 10.701775 12.725919 8.015788 9.050637 39 H 7.106550 9.648439 9.800291 5.768632 7.685566 40 H 4.913994 7.288284 7.977658 3.592755 5.782884 41 H 6.502488 4.497863 2.584180 2.245944 3.927265 42 H 8.762177 4.498407 2.586498 5.968667 5.893119 43 H 7.264994 2.557231 4.498852 5.744075 5.027242 44 H 3.697167 2.322663 6.407237 3.345403 2.051715 45 H 3.622451 3.890769 6.706720 2.571385 2.056593 46 H 4.225122 4.805216 5.411462 2.564165 5.211197 47 H 3.539550 4.577297 6.402700 3.901768 5.932278 48 H 4.648273 3.725636 4.679557 3.268535 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844690 6.685059 0.000000 9 N 9.800613 12.008836 7.607229 0.000000 10 C 1.318834 1.356036 6.146609 10.855190 0.000000 11 C 2.201665 1.318032 5.759854 11.721639 2.082381 12 C 2.439070 3.586825 3.289174 9.913017 3.466703 13 C 3.202037 4.418096 2.955680 9.964665 4.225427 14 C 4.645020 5.818810 2.463786 10.009260 5.716109 15 C 5.693738 6.888560 3.133564 10.287185 6.728301 16 C 4.967974 6.462351 1.301272 8.865905 6.185766 17 C 6.454840 8.095324 2.300780 7.744556 7.708659 18 C 5.732434 7.613917 1.376304 6.844106 7.037342 19 C 8.875109 11.091638 6.465481 1.159261 9.984237 20 C 6.211037 8.284320 2.455643 5.378069 7.506469 21 C 7.213160 9.245008 3.729029 4.819456 8.466444 22 C 7.956900 10.070578 4.867339 3.501111 9.165547 23 C 7.822238 10.031969 5.070937 2.586498 9.002260 24 C 6.908635 9.155184 4.228779 3.502166 8.105193 25 C 6.045274 8.245311 2.849415 4.821269 7.313450 26 C 3.632381 4.166418 4.412012 11.316105 4.266778 27 C 4.012317 4.538962 5.170778 11.532293 4.476995 28 C 4.977530 4.960442 6.513289 12.857296 5.135860 29 C 5.566556 5.072354 7.180493 13.915872 5.588306 30 C 5.295728 4.731803 6.659310 13.745452 5.415148 31 C 4.379652 4.266371 5.336993 12.507550 4.775112 32 H 2.094259 2.144530 6.876229 10.879756 1.077355 33 H 3.224549 2.146541 6.090060 12.472467 3.140075 34 H 3.485812 5.403760 1.970503 8.147481 4.730773 35 H 5.066326 5.870418 3.315025 10.915241 6.009331 36 H 7.341699 8.952944 3.340348 7.705038 8.574185 37 H 7.604004 9.498299 4.074762 5.620175 8.837419 38 H 8.823252 10.887642 5.825357 3.481972 9.999532 39 H 7.091732 9.350323 4.862272 3.484480 8.222544 40 H 5.509777 7.694839 2.492165 5.633037 6.771715 41 H 3.961280 4.908533 4.923701 10.758063 4.542993 42 H 6.478366 5.758540 8.249021 14.924081 6.354998 43 H 6.050910 5.203933 7.413687 14.634337 6.075009 44 H 3.282402 3.901272 3.764695 10.637448 4.106548 45 H 2.613196 4.194676 2.693778 8.933690 3.810656 46 H 5.622786 7.070271 2.925501 9.532122 6.709256 47 H 6.653954 7.842346 3.442650 10.483804 7.719863 48 H 5.885560 6.796038 4.133428 11.228556 6.765424 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436323 1.547783 0.000000 14 C 4.696379 2.529180 1.560433 0.000000 15 C 5.865367 3.896806 2.549785 1.529047 0.000000 16 C 5.366271 2.891887 2.504235 1.499542 2.477738 17 C 7.055555 4.643962 4.773100 3.903977 4.683669 18 C 6.702916 4.263231 4.239921 3.656831 4.326623 19 C 10.730905 8.838390 8.884825 8.882447 9.191984 20 C 7.543675 5.242793 5.251825 4.913121 5.438540 21 C 8.526963 6.306710 6.508813 6.130937 6.726416 22 C 9.481642 7.379015 7.568506 7.321340 7.830207 23 C 9.563754 7.550165 7.588017 7.508989 7.869142 24 C 8.701053 6.691058 6.546016 6.559002 6.807608 25 C 7.655389 5.490855 5.291795 5.200810 5.507413 26 C 3.285402 2.527529 1.516868 2.516052 3.004687 27 C 4.012968 3.634663 2.525448 3.555498 3.569368 28 C 4.594274 4.770252 3.793312 4.696534 4.573526 29 C 4.610230 5.105790 4.333937 5.072114 5.081785 30 C 3.982735 4.384467 3.832074 4.406080 4.702691 31 C 3.267995 3.082675 2.547075 3.133268 3.707957 32 H 3.122398 4.452602 5.121443 6.637239 7.566272 33 H 1.077265 2.825045 3.696283 4.708097 5.894015 34 H 4.693615 2.632547 1.919702 2.485204 3.015898 35 H 4.637690 2.754618 2.157689 1.089726 2.154199 36 H 7.921204 5.584545 5.822971 4.937064 5.689263 37 H 8.699787 6.482658 6.813179 6.306006 7.011217 38 H 10.306133 8.250301 8.534666 8.253745 8.806870 39 H 9.006994 7.137786 6.876273 7.026590 7.142729 40 H 7.115765 4.987066 4.558898 4.567109 4.734424 41 H 4.517775 3.892140 2.721474 3.781401 3.656760 42 H 5.433607 6.152779 5.413272 6.115520 6.038225 43 H 4.441312 5.042811 4.676275 5.094426 5.453785 44 H 2.642314 1.086435 2.182589 2.664605 4.135037 45 H 3.274047 1.087406 2.157157 2.844982 4.211323 46 H 6.178744 4.173372 2.770778 2.157402 1.088295 47 H 6.753103 4.686827 3.498804 2.163998 1.088418 48 H 5.816562 4.236165 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598630 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713986 3.015915 2.496426 3.708662 1.398727 22 C 5.964502 4.393017 3.763986 2.446815 2.417087 23 C 6.305803 5.195764 4.257615 1.427237 2.791573 24 C 5.520897 4.937781 3.753298 2.446975 2.417452 25 C 4.140234 3.760637 2.478907 3.709735 1.398107 26 C 3.835226 6.192163 5.724318 10.263400 6.737372 27 C 4.829023 7.189602 6.533418 10.541571 7.367423 28 C 6.072252 8.468130 7.877779 11.884952 8.743559 29 C 6.522444 8.910948 8.509078 12.905198 9.520549 30 C 5.828073 8.133090 7.910506 12.686972 9.048360 31 C 4.498946 6.780100 6.559993 11.430305 7.715593 32 H 7.054996 8.491502 7.722544 10.091733 8.026200 33 H 5.476282 7.188350 7.020934 11.444612 8.013691 34 H 2.477796 4.222193 3.211612 7.092534 3.809383 35 H 2.117408 4.259054 4.326420 9.774867 5.691086 36 H 3.478919 1.076091 2.207046 6.598469 2.933860 37 H 4.824920 2.719833 2.721745 4.570932 2.155494 38 H 6.851602 5.051568 4.634997 2.666802 3.396735 39 H 6.157436 5.875397 4.619373 2.667673 3.397083 40 H 3.755496 4.031170 2.676362 4.581131 2.144024 41 H 4.849690 7.105761 6.273068 9.809499 6.926049 42 H 7.579714 9.970714 9.581139 13.927792 10.589093 43 H 6.472937 8.681432 8.600558 13.558817 9.809220 44 H 3.045689 4.663149 4.600428 9.538706 5.745197 45 H 2.629418 3.927517 3.453223 7.856564 4.313496 46 H 2.745255 4.784264 4.142023 8.473447 5.015591 47 H 2.699372 4.527246 4.395819 9.380054 5.560169 48 H 3.427709 5.714058 5.375584 10.150993 6.475627 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015904 9.055261 9.003813 7.891235 6.680183 27 C 8.708977 9.622360 9.375601 8.147233 7.054312 28 C 10.085911 11.003942 10.739461 9.492784 8.420478 29 C 10.820842 11.835727 11.699298 10.512294 9.362629 30 C 10.278483 11.387188 11.411156 10.322177 9.090534 31 C 8.922159 10.050146 10.129322 9.089883 7.830305 32 H 8.945922 9.509463 9.230366 8.339598 7.699761 33 H 8.978990 10.029813 10.218225 9.385275 8.257458 34 H 5.153453 6.031263 5.848692 4.709241 3.525525 35 H 6.801673 8.063662 8.378198 7.512119 6.140204 36 H 2.910889 4.235713 5.266984 5.287550 4.292789 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290053 9.091652 8.712549 7.427750 6.432357 42 H 11.895510 12.901767 12.739633 11.533221 10.403169 43 H 10.988157 12.147118 12.256038 11.217131 9.955627 44 H 6.706032 7.876845 8.209125 7.450287 6.202386 45 H 5.305790 6.352951 6.569278 5.800827 4.634869 46 H 6.365123 7.340214 7.213002 6.060428 4.840756 47 H 6.750589 7.895010 8.042820 7.080924 5.780466 48 H 7.781872 8.869202 8.853061 7.736142 6.466573 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385750 1.380328 32 H 5.149622 5.149233 5.730188 6.281024 6.275887 33 H 3.380923 4.288231 4.716002 4.429883 3.545415 34 H 3.182047 3.591198 4.972926 5.854772 5.615181 35 H 2.708617 3.937671 4.875911 4.948123 4.036924 36 H 7.235131 8.258238 9.529976 9.937615 9.111297 37 H 8.323988 9.154079 10.513234 11.133267 10.468557 38 H 10.034906 10.648844 12.031286 12.830908 12.334178 39 H 8.109403 8.183261 9.480724 10.594541 10.544413 40 H 5.853439 6.107321 7.455473 8.452928 8.277091 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896233 4.194361 5.172796 5.233394 4.260442 45 H 3.444035 4.433392 5.669203 6.124977 5.452127 46 H 3.360006 3.612951 4.718064 5.485960 5.324534 47 H 3.996495 4.612450 5.524010 5.913599 5.448414 48 H 2.664219 3.039705 3.796371 4.215549 3.950413 31 32 33 34 35 31 C 0.000000 32 H 5.733483 0.000000 33 H 2.923007 4.152120 0.000000 34 H 4.416674 5.373887 5.236182 0.000000 35 H 2.802293 7.008358 4.401451 3.493623 0.000000 36 H 7.761627 9.337873 8.024360 5.258284 5.199080 37 H 9.094270 9.389637 9.049117 5.699764 6.827042 38 H 10.982667 10.326583 10.833220 7.060549 8.936075 39 H 9.384645 8.349626 9.759175 4.970027 8.039361 40 H 7.073602 7.171873 7.730711 2.701230 5.585704 41 H 3.358152 5.069554 4.986172 3.153180 4.414158 42 H 3.376682 6.966394 5.203459 6.903964 5.945639 43 H 2.129215 6.955966 3.776903 6.532769 4.528225 44 H 2.969388 5.152375 2.546132 3.532450 2.452458 45 H 4.131318 4.677435 3.708982 2.391553 3.254602 46 H 4.352976 7.437635 6.384549 2.558640 3.053945 47 H 4.501067 8.581889 6.690657 3.844829 2.509811 48 H 3.199778 7.601567 5.768433 3.657281 2.478302 36 37 38 39 40 36 H 0.000000 37 H 2.266496 0.000000 38 H 4.687851 2.450183 0.000000 39 H 6.302267 4.943056 4.290438 0.000000 40 H 4.766382 4.285162 4.942096 2.466784 0.000000 41 H 8.179011 8.846167 10.141873 7.359695 5.433502 42 H 10.992787 12.211352 13.901701 11.576829 9.474482 43 H 9.606762 11.093464 13.060330 11.493238 9.188470 44 H 5.523665 6.713995 8.682917 7.990033 5.784112 45 H 4.824695 5.494378 7.201963 6.325340 4.279391 46 H 5.801819 6.805598 8.361155 6.284894 3.967171 47 H 5.430313 6.940089 8.820109 7.494058 5.126231 48 H 6.718576 8.074006 9.858512 7.989538 5.623296 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517984 0.000000 44 H 4.653854 6.242867 4.712689 0.000000 45 H 4.477378 7.181870 6.118685 1.767529 0.000000 46 H 3.373988 6.437834 6.188011 4.650858 4.329035 47 H 4.722755 6.817269 6.074884 4.768518 4.904860 48 H 3.317556 5.104881 4.705942 4.427622 4.775497 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390044 0.0703934 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4045954217 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3647502708 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000008 0.000003 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1636. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2243 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2562 2450. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 A.U. after 2 cycles NFock= 2 Conv=0.70D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000055 0.000004343 0.000001460 2 9 0.000002460 0.000003513 0.000001593 3 9 -0.000001735 -0.000001441 -0.000000835 4 8 -0.000000757 -0.000000973 -0.000000485 5 7 0.000003699 -0.000000905 0.000000314 6 7 0.000003553 -0.000002910 -0.000000406 7 7 0.000005786 -0.000002296 0.000000164 8 7 -0.000001192 0.000000987 0.000000071 9 7 -0.000003241 -0.000006324 -0.000002710 10 6 0.000004961 -0.000003606 -0.000000285 11 6 0.000005011 -0.000000689 0.000000761 12 6 0.000002401 0.000000472 0.000000585 13 6 0.000000244 0.000000765 0.000000251 14 6 -0.000000809 0.000002543 0.000000755 15 6 -0.000003000 0.000002778 0.000000395 16 6 -0.000000759 0.000002393 0.000000648 17 6 -0.000000376 0.000002867 0.000000918 18 6 -0.000001024 0.000001147 0.000000279 19 6 -0.000002937 -0.000004991 -0.000002311 20 6 -0.000001484 -0.000000428 -0.000000434 21 6 -0.000000945 -0.000000429 -0.000000270 22 6 -0.000001364 -0.000001922 -0.000000927 23 6 -0.000002392 -0.000003498 -0.000001619 24 6 -0.000002909 -0.000003564 -0.000001647 25 6 -0.000002416 -0.000002057 -0.000001107 26 6 0.000000313 0.000000899 0.000000293 27 6 -0.000000831 -0.000000361 -0.000000178 28 6 -0.000000704 -0.000000237 -0.000000134 29 6 0.000000267 0.000001259 0.000000427 30 6 0.000001303 0.000002508 0.000001174 31 6 0.000001331 0.000002271 0.000001092 32 1 0.000005170 -0.000005158 -0.000000850 33 1 0.000005430 0.000000800 0.000001259 34 1 -0.000000985 -0.000000932 -0.000000480 35 1 -0.000000017 0.000003806 0.000001302 36 1 -0.000000145 0.000003460 0.000001152 37 1 -0.000000188 0.000000799 0.000000239 38 1 -0.000001017 -0.000001861 -0.000000832 39 1 -0.000003688 -0.000004774 -0.000002284 40 1 -0.000002853 -0.000002083 -0.000001239 41 1 -0.000001571 -0.000001507 -0.000000810 42 1 0.000000277 0.000001343 0.000000478 43 1 0.000002197 0.000003637 0.000001615 44 1 0.000003201 0.000001836 0.000001206 45 1 0.000002394 0.000000005 0.000000400 46 1 -0.000003826 0.000001512 -0.000000172 47 1 -0.000003780 0.000004048 0.000000713 48 1 -0.000003108 0.000002955 0.000000469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006324 RMS 0.000002235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000031 Search for a local minimum. Step number 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= 6.59D-11 DEPred=-2.45D-12 R=-2.69D+01 Trust test=-2.69D+01 RLast= 3.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-1.63178997D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052726D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001546 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 -0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65388 R6 1.83695 0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 -0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 -0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 -0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 -0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 -0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 -0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 -0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 -0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 -0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 -0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 -0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85595 0.00000 0.00000 -0.00000 -0.00000 1.85595 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12652 0.00000 0.00000 0.00000 0.00000 2.12652 A5 2.23828 -0.00000 0.00000 -0.00000 -0.00000 2.23828 A6 1.78433 0.00000 0.00000 0.00000 0.00000 1.78433 A7 1.78512 0.00000 0.00000 0.00000 0.00000 1.78512 A8 1.95843 -0.00000 0.00000 0.00000 0.00000 1.95843 A9 2.01205 -0.00000 0.00000 -0.00000 -0.00000 2.01205 A10 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A11 2.15007 0.00000 0.00000 -0.00000 -0.00000 2.15007 A12 1.92748 0.00000 0.00000 0.00000 0.00000 1.92748 A13 2.13866 -0.00000 0.00000 0.00000 0.00000 2.13866 A14 2.21698 -0.00000 0.00000 -0.00000 -0.00000 2.21698 A15 1.97194 -0.00000 0.00000 -0.00000 -0.00000 1.97194 A16 1.87898 0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.88470 0.00000 0.00000 0.00000 0.00000 1.88470 A18 1.93174 0.00000 0.00000 0.00000 0.00000 1.93174 A19 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A20 1.89888 -0.00000 0.00000 0.00000 0.00000 1.89888 A21 1.91452 -0.00000 0.00000 0.00000 0.00000 1.91452 A22 1.92787 0.00000 0.00000 -0.00000 -0.00000 1.92787 A23 1.86674 -0.00000 0.00000 -0.00000 -0.00000 1.86674 A24 1.90099 0.00000 0.00000 0.00000 0.00000 1.90099 A25 1.93940 0.00000 0.00000 -0.00000 -0.00000 1.93940 A26 1.91438 -0.00000 0.00000 -0.00000 -0.00000 1.91438 A27 1.94144 -0.00000 0.00000 -0.00000 -0.00000 1.94144 A28 1.91691 0.00000 0.00000 0.00000 0.00000 1.91691 A29 1.87947 0.00000 0.00000 0.00000 0.00000 1.87947 A30 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A31 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A32 1.89700 -0.00000 0.00000 -0.00000 -0.00000 1.89700 A33 1.91786 0.00000 0.00000 -0.00000 -0.00000 1.91786 A34 1.92685 -0.00000 0.00000 0.00000 0.00000 1.92685 A35 1.92851 -0.00000 0.00000 0.00000 0.00000 1.92851 A36 1.89886 -0.00000 0.00000 0.00000 0.00000 1.89886 A37 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A38 1.89439 0.00000 0.00000 -0.00000 -0.00000 1.89439 A39 1.98566 -0.00000 0.00000 -0.00000 -0.00000 1.98566 A40 2.14989 -0.00000 0.00000 -0.00000 -0.00000 2.14988 A41 2.14761 0.00000 0.00000 0.00000 0.00000 2.14761 A42 1.92937 -0.00000 0.00000 0.00000 0.00000 1.92937 A43 2.10589 -0.00000 0.00000 -0.00000 -0.00000 2.10588 A44 2.24779 0.00000 0.00000 0.00000 0.00000 2.24780 A45 1.98937 -0.00000 0.00000 -0.00000 -0.00000 1.98937 A46 2.08545 0.00000 0.00000 0.00000 0.00000 2.08545 A47 2.20833 -0.00000 0.00000 -0.00000 -0.00000 2.20833 A48 2.11579 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A49 2.09186 0.00000 0.00000 0.00000 0.00000 2.09186 A50 2.07553 -0.00000 0.00000 -0.00000 -0.00000 2.07553 A51 2.10838 -0.00000 0.00000 0.00000 0.00000 2.10838 A52 2.09833 -0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07639 0.00000 0.00000 -0.00000 -0.00000 2.07639 A54 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A55 2.10031 -0.00000 0.00000 -0.00000 -0.00000 2.10031 A56 2.09266 0.00000 0.00000 0.00000 0.00000 2.09266 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09549 -0.00000 0.00000 0.00000 0.00000 2.09549 A59 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09396 A60 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A61 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A62 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A63 2.10810 -0.00000 0.00000 0.00000 0.00000 2.10810 A64 2.08179 0.00000 0.00000 0.00000 0.00000 2.08179 A65 2.09327 0.00000 0.00000 -0.00000 -0.00000 2.09327 A66 2.10319 -0.00000 0.00000 -0.00000 -0.00000 2.10319 A67 2.13501 -0.00000 0.00000 -0.00000 -0.00000 2.13501 A68 2.04497 0.00000 0.00000 0.00000 0.00000 2.04497 A69 2.08945 0.00000 0.00000 -0.00000 -0.00000 2.08945 A70 2.09013 0.00000 0.00000 0.00000 0.00000 2.09013 A71 2.10361 -0.00000 0.00000 -0.00000 -0.00000 2.10361 A72 2.06888 0.00000 0.00000 0.00000 0.00000 2.06888 A73 2.07449 0.00000 0.00000 -0.00000 -0.00000 2.07449 A74 2.13982 -0.00000 0.00000 0.00000 0.00000 2.13982 A75 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 A76 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A77 2.12099 0.00000 0.00000 0.00000 0.00000 2.12099 A78 2.07770 -0.00000 0.00000 0.00000 0.00000 2.07770 A79 2.12204 -0.00000 0.00000 -0.00000 -0.00000 2.12204 A80 2.08344 0.00000 0.00000 0.00000 0.00000 2.08344 A81 2.07417 -0.00000 0.00000 -0.00000 -0.00000 2.07417 A82 2.05734 0.00000 0.00000 0.00000 0.00000 2.05734 A83 2.15148 0.00000 0.00000 -0.00000 -0.00000 2.15148 A84 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D2 3.13329 -0.00000 0.00000 -0.00001 -0.00001 3.13328 D3 0.00539 0.00000 0.00000 0.00000 0.00000 0.00539 D4 -3.11981 0.00000 0.00000 -0.00000 -0.00000 -3.11981 D5 1.23305 0.00000 0.00000 -0.00001 -0.00001 1.23305 D6 -0.86260 -0.00000 0.00000 -0.00001 -0.00001 -0.86260 D7 -2.94505 0.00000 0.00000 -0.00001 -0.00001 -2.94506 D8 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D9 3.07635 -0.00000 0.00000 0.00000 0.00000 3.07635 D10 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00823 D11 -3.13780 0.00000 0.00000 0.00000 0.00000 -3.13780 D12 -3.07232 0.00000 0.00000 0.00000 0.00000 -3.07232 D13 0.08130 0.00000 0.00000 0.00000 0.00000 0.08130 D14 -1.35647 0.00000 0.00000 0.00001 0.00001 -1.35646 D15 2.78833 0.00000 0.00000 0.00001 0.00001 2.78834 D16 0.74080 0.00000 0.00000 0.00001 0.00001 0.74081 D17 1.69924 0.00000 0.00000 0.00001 0.00001 1.69925 D18 -0.43914 0.00000 0.00000 0.00001 0.00001 -0.43913 D19 -2.48667 -0.00000 0.00000 0.00001 0.00001 -2.48666 D20 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D21 3.13065 0.00000 0.00000 0.00000 0.00000 3.13065 D22 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D23 -3.13520 -0.00000 0.00000 -0.00000 -0.00000 -3.13520 D24 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00600 D25 3.13490 -0.00000 0.00000 -0.00000 -0.00000 3.13490 D26 -0.00604 0.00000 0.00000 0.00000 0.00000 -0.00604 D27 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D28 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D29 -3.13912 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D66 1.28782 0.00000 0.00000 0.00001 0.00001 1.28784 D67 0.24678 0.00000 0.00000 0.00002 0.00002 0.24680 D68 -2.90428 0.00000 0.00000 0.00001 0.00001 -2.90426 D69 -0.00996 -0.00000 0.00000 -0.00000 -0.00000 -0.00997 D70 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 D71 3.11353 -0.00000 0.00000 0.00000 0.00000 3.11353 D72 -0.01944 -0.00000 0.00000 0.00000 0.00000 -0.01944 D73 2.94438 0.00000 0.00000 0.00001 0.00001 2.94438 D74 -0.19636 0.00000 0.00000 0.00000 0.00000 -0.19635 D75 -0.20626 0.00000 0.00000 0.00000 0.00000 -0.20625 D76 2.93619 0.00000 0.00000 0.00000 0.00000 2.93619 D77 3.13680 -0.00000 0.00000 -0.00000 -0.00000 3.13680 D78 -0.01909 0.00000 0.00000 0.00000 0.00000 -0.01909 D79 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D80 3.12166 0.00000 0.00000 0.00000 0.00000 3.12166 D81 -3.13958 -0.00000 0.00000 0.00000 0.00000 -3.13958 D82 -0.00489 0.00000 0.00000 0.00000 0.00000 -0.00489 D83 0.00285 -0.00000 0.00000 -0.00000 -0.00000 0.00285 D84 3.13754 0.00000 0.00000 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-0.00000 -0.01043 D103 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D104 3.13706 0.00000 0.00000 -0.00000 -0.00000 3.13706 D105 0.02911 0.00000 0.00000 0.00000 0.00000 0.02911 D106 -3.13400 0.00000 0.00000 0.00000 0.00000 -3.13400 D107 -3.11849 0.00000 0.00000 0.00000 0.00000 -3.11849 D108 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D109 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D110 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D111 0.00276 -0.00000 0.00000 0.00000 0.00000 0.00276 D112 -3.14010 -0.00000 0.00000 0.00000 0.00000 -3.14010 D113 -3.13831 -0.00000 0.00000 -0.00000 -0.00000 -3.13831 D114 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00169 D115 0.00455 0.00000 0.00000 0.00000 0.00000 0.00455 D116 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D117 -0.00481 -0.00000 0.00000 -0.00000 -0.00000 -0.00481 D118 3.13356 -0.00000 0.00000 -0.00000 -0.00000 3.13356 D119 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12212 0.00000 0.00000 -0.00000 -0.00000 3.12212 D122 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D123 -0.01631 -0.00000 0.00000 -0.00000 -0.00000 -0.01631 D124 -3.13658 0.00000 0.00000 0.00000 0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.015823D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901844 8.101460 6.704197 2 9 0 -1.704619 11.027369 3.033252 3 9 0 2.317915 9.179439 -0.077777 4 8 0 1.178727 8.316899 4.486445 5 7 0 1.080404 11.284855 4.982747 6 7 0 2.362996 11.070274 5.339847 7 7 0 2.165374 13.019809 4.214703 8 7 0 -0.479053 7.325829 6.511562 9 7 0 3.573588 4.012782 12.031505 10 6 0 2.969507 12.137804 4.858342 11 6 0 0.983830 12.443673 4.310767 12 6 0 0.046633 10.313043 5.239234 13 6 0 0.063801 9.133619 4.237088 14 6 0 -1.256565 8.316973 4.394169 15 6 0 -1.258392 7.086945 3.485866 16 6 0 -1.425893 7.893478 5.822666 17 6 0 -2.170088 7.374644 8.070923 18 6 0 -0.876434 7.028208 7.795198 19 6 0 2.818876 4.523996 11.315296 20 6 0 0.069648 6.386335 8.713030 21 6 0 -0.206003 6.278572 10.080085 22 6 0 0.689030 5.667134 10.935961 23 6 0 1.889059 5.153221 10.434091 24 6 0 2.177867 5.258796 9.071001 25 6 0 1.273037 5.869954 8.223224 26 6 0 0.190198 9.631057 2.809689 27 6 0 1.219912 9.176780 1.992220 28 6 0 1.314255 9.633880 0.690918 29 6 0 0.417202 10.536739 0.151825 30 6 0 -0.612057 11.000292 0.959354 31 6 0 -0.703510 10.541403 2.257955 32 1 0 4.029060 12.287935 4.982845 33 1 0 0.047253 12.817224 3.931581 34 1 0 1.001547 7.861354 5.326689 35 1 0 -2.084778 8.971397 4.123438 36 1 0 -2.727162 7.231272 8.980365 37 1 0 -1.121350 6.686749 10.484310 38 1 0 0.469737 5.590304 11.990845 39 1 0 3.104888 4.860991 8.684496 40 1 0 1.490033 5.946623 7.168361 41 1 0 1.939318 8.473073 2.378989 42 1 0 0.526704 10.869009 -0.869541 43 1 0 -1.338837 11.711832 0.596626 44 1 0 -0.907927 10.830790 5.206133 45 1 0 0.197136 9.919340 6.241630 46 1 0 -0.406016 6.452279 3.720470 47 1 0 -2.172332 6.512838 3.626473 48 1 0 -1.194033 7.384742 2.440860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844598 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649290 4.215697 4.782661 0.000000 5 N 5.381049 3.409278 5.618996 3.010771 0.000000 6 N 6.196277 4.676293 5.738287 3.116385 1.348558 7 N 7.487619 4.510265 5.761692 4.812969 2.185662 8 N 2.551202 5.225137 7.394477 2.798491 4.521401 9 N 9.328919 12.571096 13.225194 9.010478 10.429957 10 C 7.360164 5.139209 5.791525 4.236096 2.076466 11 C 6.299347 3.296318 5.629772 4.135106 1.343035 12 C 3.966198 2.905770 5.891892 2.415143 1.441834 13 C 3.993373 2.857065 4.868387 1.404375 2.493453 14 C 2.844226 3.065794 5.789564 2.437040 3.823110 15 C 3.753375 3.991356 5.465168 2.907490 5.033196 16 C 1.731700 4.204735 7.105282 2.957840 4.299817 17 C 1.712212 6.239968 9.476327 4.995087 5.949140 18 C 2.538591 6.273382 8.764440 4.102714 5.464260 19 C 8.172339 11.460721 12.317720 7.981817 9.425109 20 C 3.975781 7.546331 9.493916 4.777150 6.239562 21 C 4.689041 8.628719 10.861278 6.112370 7.259516 22 C 6.060376 9.844516 11.674416 6.989801 8.194676 23 C 6.749591 10.109034 11.264712 6.774063 8.244271 24 C 6.283786 9.208939 9.954456 5.600753 7.364213 25 C 4.971588 7.899441 8.997282 4.467656 6.313394 26 C 5.202651 2.364317 3.615052 2.348555 2.872228 27 C 6.352000 3.614043 2.343183 2.638607 3.661515 28 C 7.502221 4.067178 1.343407 4.019805 4.604367 29 C 7.738231 3.611850 2.346847 4.929152 4.933287 30 C 6.830048 2.344243 3.602206 4.779945 4.374139 31 C 5.527663 1.356269 4.054578 3.668433 3.340593 32 H 8.278107 6.185872 6.180669 4.913241 3.114602 33 H 6.214740 2.660757 5.870634 4.673439 2.126148 34 H 4.146280 4.754665 5.716505 0.972072 3.441638 35 H 2.843361 2.357976 6.089105 3.348225 4.013586 36 H 2.443089 7.129103 10.549792 6.052262 6.849091 37 H 4.411442 8.642884 11.384187 6.627377 7.500499 38 H 6.754415 10.701774 12.725930 8.015797 9.050649 39 H 7.106550 9.648427 9.800294 5.768625 7.685539 40 H 4.913996 7.288272 7.977657 3.592742 5.782856 41 H 6.502490 4.497862 2.584180 2.245943 3.927265 42 H 8.762178 4.498407 2.586498 5.968667 5.893113 43 H 7.264998 2.557231 4.498852 5.744074 5.027235 44 H 3.697181 2.322665 6.407240 3.345403 2.051715 45 H 3.622476 3.890770 6.706718 2.571383 2.056594 46 H 4.225113 4.805214 5.411459 2.564164 5.211197 47 H 3.539532 4.577298 6.402699 3.901767 5.932277 48 H 4.648263 3.725636 4.679557 3.268536 5.181229 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844690 6.685055 0.000000 9 N 9.800612 12.008830 7.607230 0.000000 10 C 1.318834 1.356036 6.146609 10.855191 0.000000 11 C 2.201665 1.318032 5.759848 11.721628 2.082381 12 C 2.439070 3.586825 3.289166 9.913004 3.466703 13 C 3.202032 4.418098 2.955677 9.964663 4.225425 14 C 4.645018 5.818809 2.463787 10.009263 5.716108 15 C 5.693734 6.888560 3.133572 10.287198 6.728298 16 C 4.967980 6.462354 1.301272 8.865906 6.185771 17 C 6.454867 8.095341 2.300780 7.744555 7.708684 18 C 5.732447 7.613923 1.376304 6.844106 7.037355 19 C 8.875109 11.091633 6.465482 1.159261 9.984238 20 C 6.211046 8.284322 2.455643 5.378069 7.506477 21 C 7.213184 9.245021 3.729029 4.819455 8.466467 22 C 7.956920 10.070588 4.867339 3.501110 9.165566 23 C 7.822241 10.031966 5.070938 2.586498 9.002263 24 C 6.908622 9.155169 4.228779 3.502167 8.105180 25 C 6.045262 8.245297 2.849416 4.821269 7.313438 26 C 3.632368 4.166416 4.412011 11.316105 4.266769 27 C 4.012302 4.538965 5.170779 11.532298 4.476985 28 C 4.977512 4.960441 6.513290 12.857303 5.135846 29 C 5.566538 5.072348 7.180493 13.915875 5.588288 30 C 5.295711 4.731794 6.659308 13.745452 5.415131 31 C 4.379637 4.266363 5.336991 12.507547 4.775098 32 H 2.094259 2.144530 6.876231 10.879762 1.077355 33 H 3.224549 2.146541 6.090051 12.472450 3.140075 34 H 3.485811 5.403764 1.970504 8.147482 4.730775 35 H 5.066323 5.870414 3.315024 10.915241 6.009327 36 H 7.341731 8.952967 3.340348 7.705037 8.574216 37 H 7.604041 9.498324 4.074763 5.620174 8.837456 38 H 8.823280 10.887659 5.825357 3.481971 9.999560 39 H 7.091705 9.350297 4.862273 3.484480 8.222518 40 H 5.509748 7.694813 2.492166 5.633037 6.771688 41 H 3.961267 4.908539 4.923703 10.758071 4.542987 42 H 6.478347 5.758534 8.249021 14.924085 6.354979 43 H 6.050894 5.203920 7.413685 14.634334 6.074990 44 H 3.282403 3.901271 3.764683 10.637430 4.106548 45 H 2.613199 4.194675 2.693770 8.933673 3.810657 46 H 5.622782 7.070273 2.925511 9.532140 6.709254 47 H 6.653951 7.842345 3.442657 10.483818 7.719860 48 H 5.885553 6.796037 4.133435 11.228571 6.765418 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436326 1.547783 0.000000 14 C 4.696379 2.529180 1.560433 0.000000 15 C 5.865369 3.896806 2.549785 1.529047 0.000000 16 C 5.366272 2.891889 2.504236 1.499542 2.477738 17 C 7.055566 4.643975 4.773106 3.903977 4.683664 18 C 6.702917 4.263232 4.239923 3.656832 4.326625 19 C 10.730894 8.838378 8.884823 8.882449 9.191996 20 C 7.543672 5.242788 5.251824 4.913122 5.438546 21 C 8.526969 6.306713 6.508818 6.130939 6.726419 22 C 9.481644 7.379014 7.568509 7.321341 7.830213 23 C 9.563745 7.550155 7.588016 7.508991 7.869153 24 C 8.701035 6.691040 6.546010 6.559004 6.807623 25 C 7.655372 5.490838 5.291789 5.200812 5.507427 26 C 3.285406 2.527529 1.516868 2.516051 3.004686 27 C 4.012977 3.634663 2.525448 3.555497 3.569367 28 C 4.594282 4.770252 3.793312 4.696533 4.573525 29 C 4.610234 5.105789 4.333937 5.072114 5.081784 30 C 3.982734 4.384467 3.832074 4.406080 4.702690 31 C 3.267994 3.082675 2.547075 3.133268 3.707956 32 H 3.122399 4.452602 5.121440 6.637237 7.566267 33 H 1.077265 2.825045 3.696290 4.708098 5.894020 34 H 4.693618 2.632544 1.919702 2.485206 3.015902 35 H 4.637687 2.754618 2.157689 1.089726 2.154199 36 H 7.921220 5.584560 5.822978 4.937064 5.689255 37 H 8.699803 6.482670 6.813188 6.306007 7.011215 38 H 10.306141 8.250305 8.534671 8.253746 8.806874 39 H 9.006967 7.137761 6.876263 7.026592 7.142747 40 H 7.115739 4.987039 4.558886 4.567111 4.734442 41 H 4.517786 3.892139 2.721474 3.781400 3.656759 42 H 5.433610 6.152779 5.413272 6.115519 6.038224 43 H 4.441308 5.042811 4.676274 5.094425 5.453784 44 H 2.642312 1.086435 2.182589 2.664603 4.135036 45 H 3.274045 1.087406 2.157157 2.844985 4.211325 46 H 6.178747 4.173371 2.770776 2.157402 1.088295 47 H 6.753104 4.686828 3.498804 2.163998 1.088418 48 H 5.816564 4.236165 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598629 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713987 3.015914 2.496426 3.708662 1.398727 22 C 5.964503 4.393016 3.763986 2.446815 2.417087 23 C 6.305803 5.195764 4.257615 1.427237 2.791573 24 C 5.520898 4.937781 3.753298 2.446974 2.417452 25 C 4.140235 3.760637 2.478907 3.709735 1.398107 26 C 3.835227 6.192167 5.724319 10.263400 6.737373 27 C 4.829023 7.189605 6.533420 10.541576 7.367427 28 C 6.072252 8.468132 7.877781 11.884957 8.743562 29 C 6.522444 8.910950 8.509080 12.905201 9.520550 30 C 5.828072 8.133092 7.910506 12.686971 9.048360 31 C 4.498946 6.780104 6.559993 11.430303 7.715592 32 H 7.055003 8.491530 7.722560 10.091741 8.026214 33 H 5.476280 7.188354 7.020929 11.444596 8.013682 34 H 2.477799 4.222200 3.211617 7.092536 3.809386 35 H 2.117408 4.259053 4.326419 9.774867 5.691085 36 H 3.478919 1.076091 2.207046 6.598468 2.933860 37 H 4.824920 2.719832 2.721745 4.570932 2.155494 38 H 6.851602 5.051567 4.634997 2.666802 3.396735 39 H 6.157436 5.875397 4.619373 2.667673 3.397083 40 H 3.755498 4.031172 2.676362 4.581131 2.144025 41 H 4.849690 7.105764 6.273071 9.809507 6.926054 42 H 7.579714 9.970716 9.581140 13.927795 10.589095 43 H 6.472936 8.681434 8.600558 13.558815 9.809218 44 H 3.045687 4.663156 4.600422 9.538689 5.745186 45 H 2.629424 3.927536 3.453226 7.856548 4.313490 46 H 2.745256 4.784260 4.142028 8.473463 5.015601 47 H 2.699371 4.527234 4.395819 9.380067 5.560174 48 H 3.427709 5.714053 5.375586 10.151006 6.475633 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397344 0.000000 25 C 2.408830 2.782291 2.404397 1.382375 0.000000 26 C 8.015909 9.055265 9.003813 7.891231 6.680179 27 C 8.708984 9.622367 9.375605 8.147233 7.054312 28 C 10.085918 11.003949 10.739466 9.492785 8.420479 29 C 10.820847 11.835731 11.699300 10.512294 9.362628 30 C 10.278485 11.387190 11.411155 10.322174 9.090530 31 C 8.922162 10.050147 10.129320 9.089877 7.830300 32 H 8.945952 9.509490 9.230375 8.339588 7.699753 33 H 8.978988 10.029806 10.218211 9.385254 8.257439 34 H 5.153461 6.031269 5.848694 4.709237 3.525520 35 H 6.801673 8.063662 8.378197 7.512119 6.140204 36 H 2.910888 4.235712 5.266984 5.287551 4.292789 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398984 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290062 9.091661 8.712555 7.427753 6.432359 42 H 11.895515 12.901772 12.739636 11.533222 10.403169 43 H 10.988159 12.147118 12.256036 11.217126 9.955622 44 H 6.706027 7.876837 8.209109 7.450265 6.202365 45 H 5.305795 6.352949 6.569264 5.800803 4.634846 46 H 6.365130 7.340224 7.213018 6.060448 4.840775 47 H 6.750588 7.895013 8.042831 7.080942 5.780483 48 H 7.781875 8.869208 8.853073 7.736157 6.466587 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398479 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380328 32 H 5.149609 5.149217 5.730167 6.281000 6.275865 33 H 3.380937 4.288250 4.716023 4.429901 3.545429 34 H 3.182047 3.591199 4.972927 5.854772 5.615181 35 H 2.708616 3.937671 4.875910 4.948122 4.036923 36 H 7.235136 8.258242 9.529979 9.937618 9.111300 37 H 8.323996 9.154089 10.513242 11.133274 10.468563 38 H 10.034912 10.648853 12.031295 12.830915 12.334181 39 H 8.109397 8.183259 9.480724 10.594539 10.544407 40 H 5.853431 6.107316 7.455470 8.452923 8.277084 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896235 4.194363 5.172799 5.233398 4.260446 45 H 3.444034 4.433390 5.669201 6.124976 5.452127 46 H 3.360003 3.612948 4.718061 5.485957 5.324531 47 H 3.996495 4.612449 5.524009 5.913598 5.448414 48 H 2.664219 3.039705 3.796370 4.215548 3.950412 31 32 33 34 35 31 C 0.000000 32 H 5.733466 0.000000 33 H 2.923017 4.152119 0.000000 34 H 4.416674 5.373889 5.236187 0.000000 35 H 2.802293 7.008354 4.401448 3.493624 0.000000 36 H 7.761632 9.337909 8.024367 5.258291 5.199080 37 H 9.094276 9.389681 9.049122 5.699775 6.827041 38 H 10.982670 10.326621 10.833217 7.060557 8.936074 39 H 9.384637 8.349600 9.759149 4.970020 8.039361 40 H 7.073594 7.171846 7.730687 2.701217 5.585704 41 H 3.358152 5.069543 4.986191 3.153181 4.414157 42 H 3.376682 6.966367 5.203478 6.903964 5.945638 43 H 2.129215 6.955943 3.776911 6.532769 4.528224 44 H 2.969391 5.152375 2.546128 3.532446 2.452457 45 H 4.131318 4.677438 3.708979 2.391547 3.254606 46 H 4.352974 7.437632 6.384555 2.558645 3.053945 47 H 4.501068 8.581885 6.690660 3.844833 2.509811 48 H 3.199778 7.601559 5.768440 3.657286 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266493 0.000000 38 H 4.687849 2.450183 0.000000 39 H 6.302268 4.943056 4.290438 0.000000 40 H 4.766384 4.285162 4.942096 2.466783 0.000000 41 H 8.179015 8.846178 10.141884 7.359696 5.433498 42 H 10.992789 12.211359 13.901708 11.576827 9.474479 43 H 9.606766 11.093469 13.060332 11.493231 9.188463 44 H 5.523674 6.713998 8.682913 7.990006 5.784085 45 H 4.824718 5.494395 7.201968 6.325308 4.279357 46 H 5.801813 6.805601 8.361163 6.284918 3.967196 47 H 5.430298 6.940081 8.820109 7.494081 5.126255 48 H 6.718569 8.074005 9.858517 7.989558 5.623315 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517984 0.000000 44 H 4.653856 6.242871 4.712693 0.000000 45 H 4.477375 7.181868 6.118685 1.767529 0.000000 46 H 3.373985 6.437831 6.188009 4.650856 4.329035 47 H 4.722754 6.817269 6.074885 4.768517 4.904863 48 H 3.317557 5.104880 4.705941 4.427623 4.775499 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390045 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4045786890 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3647335375 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000006 -0.000007 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 208. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3190 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 208. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2551 453. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000072 0.000004277 0.000001491 2 9 0.000002295 0.000003544 0.000001708 3 9 -0.000001836 -0.000001398 -0.000000718 4 8 -0.000000742 -0.000000991 -0.000000457 5 7 0.000003695 -0.000001103 0.000000463 6 7 0.000003585 -0.000002747 -0.000000291 7 7 0.000006007 -0.000002298 0.000000343 8 7 -0.000001162 0.000000786 0.000000071 9 7 -0.000003233 -0.000006315 -0.000002733 10 6 0.000004804 -0.000003612 -0.000000495 11 6 0.000005093 -0.000000616 0.000000623 12 6 0.000002555 0.000000525 0.000000595 13 6 0.000000245 0.000000648 0.000000381 14 6 -0.000000827 0.000002555 0.000000654 15 6 -0.000003049 0.000002752 0.000000415 16 6 -0.000000679 0.000002494 0.000000755 17 6 -0.000000389 0.000003021 0.000000962 18 6 -0.000000982 0.000001122 0.000000121 19 6 -0.000002857 -0.000005066 -0.000002185 20 6 -0.000001424 -0.000000494 -0.000000411 21 6 -0.000000985 -0.000000363 -0.000000343 22 6 -0.000001454 -0.000001901 -0.000000842 23 6 -0.000002372 -0.000003514 -0.000001576 24 6 -0.000002919 -0.000003542 -0.000001819 25 6 -0.000002507 -0.000002013 -0.000001177 26 6 0.000000285 0.000000812 0.000000461 27 6 -0.000000677 -0.000000409 -0.000000388 28 6 -0.000000767 -0.000000091 -0.000000355 29 6 0.000000310 0.000001163 0.000000576 30 6 0.000001425 0.000002484 0.000000968 31 6 0.000001348 0.000002387 0.000000906 32 1 0.000005104 -0.000005185 -0.000000830 33 1 0.000005315 0.000000848 0.000001168 34 1 -0.000001034 -0.000000887 -0.000000522 35 1 -0.000000009 0.000003799 0.000001289 36 1 -0.000000121 0.000003494 0.000001163 37 1 -0.000000170 0.000000808 0.000000237 38 1 -0.000001006 -0.000001858 -0.000000800 39 1 -0.000003646 -0.000004802 -0.000002285 40 1 -0.000002868 -0.000002093 -0.000001181 41 1 -0.000001554 -0.000001540 -0.000000756 42 1 0.000000261 0.000001324 0.000000556 43 1 0.000002187 0.000003632 0.000001641 44 1 0.000003155 0.000001855 0.000001191 45 1 0.000002340 -0.000000015 0.000000432 46 1 -0.000003803 0.000001493 -0.000000165 47 1 -0.000003768 0.000004066 0.000000707 48 1 -0.000003097 0.000002964 0.000000450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006315 RMS 0.000002236 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 0.000000041 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= -6.37D-11 DEPred=-5.02D-12 R= 1.27D+01 Trust test= 1.27D+01 RLast= 5.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-2.30808479D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052723D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001806 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 -0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65388 R6 1.83695 -0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 -0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 -0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05307 0.00000 0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 -0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 -0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 -0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 -0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 -0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 -0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85595 -0.00000 0.00000 0.00000 0.00000 1.85595 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12652 -0.00000 0.00000 -0.00000 -0.00000 2.12652 A5 2.23828 0.00000 0.00000 0.00000 0.00000 2.23828 A6 1.78433 0.00000 0.00000 0.00000 0.00000 1.78433 A7 1.78512 -0.00000 0.00000 -0.00000 -0.00000 1.78512 A8 1.95843 -0.00000 0.00000 -0.00000 -0.00000 1.95843 A9 2.01205 0.00000 0.00000 0.00000 0.00000 2.01205 A10 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A11 2.15007 -0.00000 0.00000 0.00000 0.00000 2.15007 A12 1.92748 -0.00000 0.00000 0.00000 0.00000 1.92748 A13 2.13866 0.00000 0.00000 -0.00000 -0.00000 2.13866 A14 2.21698 -0.00000 0.00000 -0.00000 -0.00000 2.21698 A15 1.97194 0.00000 0.00000 0.00000 0.00000 1.97194 A16 1.87898 0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.88470 -0.00000 0.00000 -0.00000 -0.00000 1.88470 A18 1.93174 -0.00000 0.00000 -0.00000 -0.00000 1.93174 A19 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A20 1.89888 0.00000 0.00000 -0.00000 -0.00000 1.89888 A21 1.91452 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.487987D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901837 8.101482 6.704206 2 9 0 -1.704630 11.027360 3.033237 3 9 0 2.317926 9.179438 -0.077768 4 8 0 1.178727 8.316914 4.486454 5 7 0 1.080393 11.284864 4.982751 6 7 0 2.362978 11.070290 5.339882 7 7 0 2.165378 13.019807 4.214703 8 7 0 -0.479054 7.325826 6.511561 9 7 0 3.573589 4.012757 12.031487 10 6 0 2.969498 12.137813 4.858372 11 6 0 0.983832 12.443671 4.310751 12 6 0 0.046618 10.313054 5.239230 13 6 0 0.063797 9.133626 4.237090 14 6 0 -1.256565 8.316973 4.394169 15 6 0 -1.258384 7.086941 3.485872 16 6 0 -1.425892 7.893482 5.822669 17 6 0 -2.170079 7.374667 8.070932 18 6 0 -0.876430 7.028215 7.795201 19 6 0 2.818876 4.523976 11.315283 20 6 0 0.069651 6.386336 8.713029 21 6 0 -0.205991 6.278581 10.080087 22 6 0 0.689041 5.667137 10.935959 23 6 0 1.889061 5.153208 10.434082 24 6 0 2.177860 5.258774 9.070989 25 6 0 1.273030 5.869939 8.223216 26 6 0 0.190196 9.631058 2.809689 27 6 0 1.219916 9.176783 1.992226 28 6 0 1.314261 9.633877 0.690922 29 6 0 0.417204 10.536728 0.151821 30 6 0 -0.612061 11.000279 0.959344 31 6 0 -0.703516 10.541396 2.257947 32 1 0 4.029048 12.287947 4.982896 33 1 0 0.047262 12.817216 3.931538 34 1 0 1.001545 7.861367 5.326696 35 1 0 -2.084781 8.971392 4.123435 36 1 0 -2.727149 7.231303 8.980378 37 1 0 -1.121331 6.686771 10.484316 38 1 0 0.469754 5.590314 11.990844 39 1 0 3.104873 4.860957 8.684479 40 1 0 1.490019 5.946601 7.168352 41 1 0 1.939325 8.473082 2.379000 42 1 0 0.526708 10.868993 -0.869546 43 1 0 -1.338844 11.711813 0.596609 44 1 0 -0.907941 10.830802 5.206116 45 1 0 0.197110 9.919356 6.241629 46 1 0 -0.406005 6.452281 3.720481 47 1 0 -2.172321 6.512831 3.626478 48 1 0 -1.194021 7.384735 2.440864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844593 0.000000 3 F 8.625722 5.410557 0.000000 4 O 4.649284 4.215698 4.782661 0.000000 5 N 5.381030 3.409291 5.619000 3.010765 0.000000 6 N 6.196247 4.676312 5.738317 3.116387 1.348558 7 N 7.487604 4.510285 5.761685 4.812954 2.185662 8 N 2.551202 5.225144 7.394473 2.798491 4.521406 9 N 9.328920 12.571108 13.225178 9.010475 10.429969 10 C 7.360139 5.139231 5.791546 4.236089 2.076466 11 C 6.299338 3.296333 5.629753 4.135091 1.343035 12 C 3.966181 2.905771 5.891892 2.415143 1.441834 13 C 3.993365 2.857066 4.868387 1.404375 2.493452 14 C 2.844227 3.065795 5.789564 2.437040 3.823111 15 C 3.753386 3.991355 5.465168 2.907492 5.033197 16 C 1.731700 4.204737 7.105280 2.957838 4.299813 17 C 1.712212 6.239967 9.476323 4.995079 5.949124 18 C 2.538591 6.273386 8.764434 4.102709 5.464255 19 C 8.172340 11.460733 12.317706 7.981815 9.425120 20 C 3.975781 7.546338 9.493907 4.777146 6.239564 21 C 4.689042 8.628726 10.861268 6.112362 7.259510 22 C 6.060377 9.844525 11.674404 6.989794 8.194675 23 C 6.749592 10.109044 11.264699 6.774060 8.244280 24 C 6.283786 9.208950 9.954445 5.600754 7.364230 25 C 4.971588 7.899451 8.997273 4.467658 6.313409 26 C 5.202647 2.364317 3.615052 2.348555 2.872233 27 C 6.351998 3.614043 2.343183 2.638607 3.661518 28 C 7.502220 4.067178 1.343407 4.019804 4.604373 29 C 7.738230 3.611850 2.346847 4.929152 4.933296 30 C 6.830047 2.344243 3.602206 4.779945 4.374151 31 C 5.527659 1.356269 4.054578 3.668433 3.340604 32 H 8.278077 6.185897 6.180703 4.913236 3.114602 33 H 6.214742 2.660763 5.870594 4.673420 2.126149 34 H 4.146273 4.754666 5.716503 0.972072 3.441634 35 H 2.843361 2.357976 6.089107 3.348225 4.013590 36 H 2.443089 7.129101 10.549788 6.052254 6.849069 37 H 4.411444 8.642889 11.384177 6.627366 7.500484 38 H 6.754416 10.701782 12.725916 8.015788 9.050644 39 H 7.106550 9.648440 9.800283 5.768630 7.685564 40 H 4.913994 7.288283 7.977651 3.592751 5.782879 41 H 6.502487 4.497863 2.584180 2.245943 3.927264 42 H 8.762178 4.498407 2.586498 5.968666 5.893123 43 H 7.264996 2.557231 4.498852 5.744074 5.027249 44 H 3.697172 2.322661 6.407234 3.345404 2.051715 45 H 3.622446 3.890768 6.706722 2.571387 2.056593 46 H 4.225122 4.805214 5.411459 2.564167 5.211196 47 H 3.539551 4.577296 6.402698 3.901769 5.932278 48 H 4.648274 3.725634 4.679556 3.268537 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844686 6.685058 0.000000 9 N 9.800609 12.008836 7.607229 0.000000 10 C 1.318834 1.356036 6.146605 10.855185 0.000000 11 C 2.201665 1.318032 5.759855 11.721644 2.082380 12 C 2.439070 3.586825 3.289177 9.913023 3.466702 13 C 3.202039 4.418094 2.955680 9.964666 4.225427 14 C 4.645021 5.818810 2.463786 10.009260 5.716110 15 C 5.693740 6.888558 3.133563 10.287182 6.728302 16 C 4.967970 6.462351 1.301272 8.865905 6.185763 17 C 6.454833 8.095326 2.300780 7.744556 7.708655 18 C 5.732427 7.613917 1.376304 6.844106 7.037337 19 C 8.875105 11.091638 6.465481 1.159261 9.984232 20 C 6.211031 8.284320 2.455643 5.378069 7.506463 21 C 7.213156 9.245012 3.729029 4.819456 8.466442 22 C 7.956897 10.070582 4.867339 3.501111 9.165544 23 C 7.822233 10.031969 5.070937 2.586498 9.002255 24 C 6.908629 9.155180 4.228778 3.502166 8.105184 25 C 6.045267 8.245306 2.849415 4.821269 7.313441 26 C 3.632389 4.166417 4.412012 11.316105 4.266784 27 C 4.012326 4.538958 5.170776 11.532290 4.477000 28 C 4.977542 4.960439 6.513288 12.857293 5.135869 29 C 5.566570 5.072356 7.180492 13.915870 5.588318 30 C 5.295741 4.731810 6.659310 13.745453 5.415161 31 C 4.379662 4.266376 5.336994 12.507552 4.775122 32 H 2.094258 2.144530 6.876223 10.879745 1.077355 33 H 3.224549 2.146541 6.090064 12.472476 3.140075 34 H 3.485809 5.403753 1.970502 8.147480 4.730767 35 H 5.066328 5.870422 3.315025 10.915242 6.009334 36 H 7.341691 8.952947 3.340348 7.705038 8.574180 37 H 7.604002 9.498308 4.074763 5.620175 8.837419 38 H 8.823250 10.887649 5.825357 3.481972 9.999531 39 H 7.091725 9.350315 4.862272 3.484480 8.222534 40 H 5.509768 7.694829 2.492164 5.633037 6.771703 41 H 3.961287 4.908525 4.923699 10.758059 4.542994 42 H 6.478380 5.758544 8.249020 14.924078 6.355012 43 H 6.050923 5.203943 7.413688 14.634339 6.075023 44 H 3.282401 3.901274 3.764702 10.637459 4.106548 45 H 2.613194 4.194676 2.693781 8.933699 3.810655 46 H 5.622787 7.070267 2.925499 9.532117 6.709254 47 H 6.653955 7.842345 3.442648 10.483799 7.719863 48 H 5.885564 6.796036 4.133427 11.228553 6.765426 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436320 1.547783 0.000000 14 C 4.696379 2.529180 1.560433 0.000000 15 C 5.865365 3.896806 2.549785 1.529047 0.000000 16 C 5.366273 2.891888 2.504234 1.499542 2.477738 17 C 7.055560 4.643964 4.773100 3.903977 4.683669 18 C 6.702919 4.263235 4.239922 3.656831 4.326621 19 C 10.730910 8.838397 8.884827 8.882446 9.191981 20 C 7.543679 5.242798 5.251825 4.913121 5.438538 21 C 8.526972 6.306717 6.508815 6.130938 6.726414 22 C 9.481651 7.379023 7.568509 7.321340 7.830204 23 C 9.563758 7.550172 7.588019 7.508989 7.869139 24 C 8.701053 6.691063 6.546016 6.559001 6.807606 25 C 7.655388 5.490858 5.291795 5.200809 5.507411 26 C 3.285397 2.527529 1.516868 2.516052 3.004686 27 C 4.012961 3.634663 2.525448 3.555498 3.569367 28 C 4.594267 4.770252 3.793312 4.696533 4.573524 29 C 4.610227 5.105790 4.333937 5.072113 5.081783 30 C 3.982736 4.384468 3.832074 4.406080 4.702689 31 C 3.267996 3.082676 2.547075 3.133268 3.707956 32 H 3.122398 4.452602 5.121444 6.637239 7.566272 33 H 1.077265 2.825046 3.696278 4.708097 5.894012 34 H 4.693610 2.632547 1.919702 2.485204 3.015899 35 H 4.637693 2.754618 2.157689 1.089726 2.154199 36 H 7.921211 5.584547 5.822971 4.937064 5.689262 37 H 8.699799 6.482666 6.813183 6.306007 7.011215 38 H 10.306145 8.250310 8.534669 8.253746 8.806867 39 H 9.006990 7.137789 6.876272 7.026589 7.142726 40 H 7.115759 4.987066 4.558896 4.567108 4.734422 41 H 4.517765 3.892139 2.721474 3.781400 3.656759 42 H 5.433604 6.152780 5.413272 6.115519 6.038223 43 H 4.441316 5.042812 4.676275 5.094425 5.453783 44 H 2.642316 1.086435 2.182589 2.664607 4.135038 45 H 3.274048 1.087406 2.157157 2.844980 4.211322 46 H 6.178740 4.173372 2.770778 2.157402 1.088295 47 H 6.753102 4.686828 3.498804 2.163998 1.088418 48 H 5.816559 4.236165 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598630 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713987 3.015915 2.496426 3.708662 1.398727 22 C 5.964503 4.393017 3.763987 2.446815 2.417087 23 C 6.305803 5.195764 4.257615 1.427237 2.791573 24 C 5.520897 4.937781 3.753298 2.446975 2.417452 25 C 4.140233 3.760637 2.478907 3.709735 1.398107 26 C 3.835226 6.192163 5.724318 10.263400 6.737372 27 C 4.829022 7.189601 6.533416 10.541569 7.367422 28 C 6.072252 8.468129 7.877778 11.884948 8.743557 29 C 6.522443 8.910948 8.509078 12.905196 9.520548 30 C 5.828073 8.133091 7.910507 12.686973 9.048361 31 C 4.498946 6.780102 6.559994 11.430307 7.715595 32 H 7.054992 8.491494 7.722536 10.091723 8.026191 33 H 5.476286 7.188361 7.020942 11.444621 8.013699 34 H 2.477795 4.222192 3.211611 7.092534 3.809382 35 H 2.117408 4.259054 4.326420 9.774867 5.691086 36 H 3.478919 1.076091 2.207046 6.598470 2.933860 37 H 4.824921 2.719833 2.721746 4.570932 2.155494 38 H 6.851602 5.051568 4.634997 2.666802 3.396735 39 H 6.157435 5.875397 4.619372 2.667672 3.397083 40 H 3.755496 4.031171 2.676362 4.581131 2.144024 41 H 4.849688 7.105759 6.273065 9.809495 6.926046 42 H 7.579713 9.970714 9.581138 13.927790 10.589092 43 H 6.472937 8.681434 8.600560 13.558819 9.809222 44 H 3.045695 4.663157 4.600436 9.538717 5.745207 45 H 2.629416 3.927515 3.453226 7.856573 4.313501 46 H 2.745255 4.784263 4.142021 8.473442 5.015589 47 H 2.699372 4.527245 4.395817 9.380049 5.560166 48 H 3.427709 5.714058 5.375583 10.150990 6.475625 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404398 1.382375 0.000000 26 C 8.015906 9.055263 9.003813 7.891233 6.680181 27 C 8.708977 9.622359 9.375598 8.147229 7.054309 28 C 10.085911 11.003941 10.739458 9.492779 8.420474 29 C 10.820843 11.835727 11.699296 10.512291 9.362626 30 C 10.278486 11.387191 11.411157 10.322176 9.090533 31 C 8.922163 10.050150 10.129324 9.089883 7.830305 32 H 8.945915 9.509455 9.230356 8.339585 7.699749 33 H 8.979005 10.029826 10.218234 9.385278 8.257460 34 H 5.153453 6.031263 5.848692 4.709239 3.525523 35 H 6.801675 8.063663 8.378198 7.512119 6.140204 36 H 2.910889 4.235713 5.266985 5.287551 4.292789 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290051 9.091649 8.712544 7.427745 6.432352 42 H 11.895511 12.901768 12.739631 11.533217 10.403165 43 H 10.988162 12.147122 12.256040 11.217131 9.955626 44 H 6.706044 7.876857 8.209136 7.450295 6.202393 45 H 5.305797 6.352959 6.569286 5.800833 4.634874 46 H 6.365120 7.340210 7.212999 6.060425 4.840754 47 H 6.750585 7.895005 8.042815 7.080921 5.780463 48 H 7.781870 8.869199 8.853058 7.736139 6.466571 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385749 1.380328 32 H 5.149629 5.149241 5.730201 6.281041 6.275903 33 H 3.380913 4.288216 4.715986 4.429869 3.545406 34 H 3.182047 3.591197 4.972926 5.854771 5.615181 35 H 2.708617 3.937672 4.875912 4.948123 4.036924 36 H 7.235132 8.258237 9.529976 9.937616 9.111299 37 H 8.323991 9.154080 10.513235 11.133270 10.468562 38 H 10.034908 10.648844 12.031286 12.830910 12.334182 39 H 8.109400 8.183256 9.480718 10.594536 10.544410 40 H 5.853435 6.107316 7.455467 8.452922 8.277087 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396152 2.140283 1.079621 2.158442 43 H 3.400768 3.862819 3.371301 2.159251 1.079847 44 H 2.896231 4.194359 5.172794 5.233392 4.260439 45 H 3.444035 4.433394 5.669205 6.124978 5.452127 46 H 3.360004 3.612949 4.718061 5.485957 5.324531 47 H 3.996495 4.612449 5.524008 5.913597 5.448412 48 H 2.664218 3.039705 3.796369 4.215546 3.950410 31 32 33 34 35 31 C 0.000000 32 H 5.733494 0.000000 33 H 2.923000 4.152120 0.000000 34 H 4.416674 5.373880 5.236178 0.000000 35 H 2.802294 7.008361 4.401454 3.493623 0.000000 36 H 7.761629 9.337865 8.024373 5.258282 5.199081 37 H 9.094276 9.389632 9.049136 5.699764 6.827044 38 H 10.982671 10.326577 10.833237 7.060549 8.936077 39 H 9.384644 8.349611 9.759174 4.970026 8.039360 40 H 7.073599 7.171859 7.730708 2.701227 5.585702 41 H 3.358152 5.069558 4.986158 3.153179 4.414158 42 H 3.376682 6.966412 5.203446 6.903963 5.945639 43 H 2.129215 6.955984 3.776898 6.532769 4.528226 44 H 2.969385 5.152375 2.546135 3.532452 2.452459 45 H 4.131318 4.677434 3.708985 2.391555 3.254598 46 H 4.352974 7.437634 6.384543 2.558641 3.053945 47 H 4.501066 8.581889 6.690656 3.844830 2.509811 48 H 3.199776 7.601571 5.768427 3.657282 2.478302 36 37 38 39 40 36 H 0.000000 37 H 2.266495 0.000000 38 H 4.687851 2.450183 0.000000 39 H 6.302268 4.943056 4.290438 0.000000 40 H 4.766383 4.285162 4.942096 2.466783 0.000000 41 H 8.179009 8.846166 10.141870 7.359689 5.433495 42 H 10.992787 12.211355 13.901703 11.576823 9.474477 43 H 9.606765 11.093471 13.060335 11.493236 9.188467 44 H 5.523673 6.714009 8.682931 7.990040 5.784116 45 H 4.824693 5.494386 7.201973 6.325346 4.279393 46 H 5.801818 6.805596 8.361151 6.284891 3.967169 47 H 5.430311 6.940085 8.820104 7.494054 5.126229 48 H 6.718576 8.074004 9.858510 7.989535 5.623294 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653853 6.242864 4.712686 0.000000 45 H 4.477379 7.181871 6.118685 1.767529 0.000000 46 H 3.373986 6.437830 6.188008 4.650860 4.329035 47 H 4.722755 6.817267 6.074882 4.768520 4.904858 48 H 3.317557 5.104878 4.705938 4.427622 4.775497 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390043 0.0703934 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4044834884 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3646383394 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000013 0.000007 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3252. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3190 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3328 2861. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000073 0.000004371 0.000001470 2 9 0.000002490 0.000003557 0.000001573 3 9 -0.000001725 -0.000001441 -0.000000858 4 8 -0.000000833 -0.000000909 -0.000000446 5 7 0.000003811 -0.000000808 0.000000264 6 7 0.000003686 -0.000003010 -0.000000439 7 7 0.000005671 -0.000002374 0.000000168 8 7 -0.000001218 0.000000968 0.000000184 9 7 -0.000003351 -0.000006244 -0.000002791 10 6 0.000004874 -0.000003633 -0.000000185 11 6 0.000004980 -0.000000521 0.000000709 12 6 0.000002340 0.000000389 0.000000563 13 6 0.000000366 0.000000684 0.000000176 14 6 -0.000000814 0.000002536 0.000000784 15 6 -0.000002979 0.000002831 0.000000419 16 6 -0.000000790 0.000002332 0.000000634 17 6 -0.000000363 0.000002808 0.000000888 18 6 -0.000000995 0.000001159 0.000000262 19 6 -0.000002569 -0.000005241 -0.000002002 20 6 -0.000001492 -0.000000417 -0.000000379 21 6 -0.000000965 -0.000000421 -0.000000375 22 6 -0.000001550 -0.000001827 -0.000000916 23 6 -0.000002508 -0.000003410 -0.000001736 24 6 -0.000002881 -0.000003549 -0.000001833 25 6 -0.000002489 -0.000002031 -0.000001099 26 6 0.000000308 0.000000958 0.000000260 27 6 -0.000000802 -0.000000361 -0.000000201 28 6 -0.000000693 -0.000000296 -0.000000045 29 6 0.000000309 0.000001291 0.000000375 30 6 0.000001290 0.000002532 0.000001156 31 6 0.000001266 0.000002210 0.000001146 32 1 0.000005190 -0.000005153 -0.000000862 33 1 0.000005450 0.000000741 0.000001300 34 1 -0.000000995 -0.000000953 -0.000000464 35 1 -0.000000017 0.000003823 0.000001291 36 1 -0.000000139 0.000003485 0.000001161 37 1 -0.000000174 0.000000790 0.000000253 38 1 -0.000001009 -0.000001874 -0.000000778 39 1 -0.000003647 -0.000004787 -0.000002273 40 1 -0.000002831 -0.000002086 -0.000001238 41 1 -0.000001611 -0.000001478 -0.000000839 42 1 0.000000271 0.000001355 0.000000458 43 1 0.000002188 0.000003646 0.000001618 44 1 0.000003165 0.000001832 0.000001192 45 1 0.000002428 0.000000011 0.000000446 46 1 -0.000003822 0.000001512 -0.000000164 47 1 -0.000003780 0.000004045 0.000000716 48 1 -0.000003112 0.000002959 0.000000458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006244 RMS 0.000002236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000050 Search for a local minimum. Step number 156 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 DE= 1.09D-11 DEPred=-7.49D-12 R=-1.46D+00 Trust test=-1.46D+00 RLast= 6.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-4.13857962D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052726D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002694 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 -0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 -0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 -0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 -0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 -0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 -0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 -0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 -0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 -0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85595 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00195 D104 3.13706 0.00000 0.00000 0.00000 0.00000 3.13706 D105 0.02911 0.00000 0.00000 0.00000 0.00000 0.02911 D106 -3.13400 -0.00000 0.00000 -0.00000 -0.00000 -3.13400 D107 -3.11849 0.00000 0.00000 0.00000 0.00000 -3.11849 D108 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D109 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D110 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D111 0.00276 -0.00000 0.00000 0.00000 0.00000 0.00276 D112 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D113 -3.13831 -0.00000 0.00000 -0.00000 -0.00000 -3.13831 D114 -0.00169 -0.00000 0.00000 0.00000 0.00000 -0.00169 D115 0.00455 -0.00000 0.00000 -0.00000 -0.00000 0.00455 D116 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D117 -0.00481 -0.00000 0.00000 0.00000 0.00000 -0.00481 D118 3.13356 -0.00000 0.00000 -0.00000 -0.00000 3.13356 D119 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12212 -0.00000 0.00000 -0.00000 -0.00000 3.12212 D122 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D123 -0.01631 -0.00000 0.00000 -0.00000 -0.00000 -0.01631 D124 -3.13658 0.00000 0.00000 0.00000 0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.529507D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901846 8.101456 6.704193 2 9 0 -1.704613 11.027373 3.033259 3 9 0 2.317910 9.179440 -0.077783 4 8 0 1.178727 8.316890 4.486440 5 7 0 1.080408 11.284849 4.982746 6 7 0 2.363004 11.070264 5.339830 7 7 0 2.165371 13.019809 4.214706 8 7 0 -0.479053 7.325826 6.511561 9 7 0 3.573590 4.012797 12.031513 10 6 0 2.969511 12.137798 4.858329 11 6 0 0.983827 12.443673 4.310778 12 6 0 0.046639 10.313035 5.239235 13 6 0 0.063803 9.133613 4.237086 14 6 0 -1.256565 8.316971 4.394167 15 6 0 -1.258397 7.086945 3.485863 16 6 0 -1.425894 7.893475 5.822665 17 6 0 -2.170090 7.374640 8.070921 18 6 0 -0.876436 7.028205 7.795197 19 6 0 2.818877 4.524007 11.315303 20 6 0 0.069646 6.386335 8.713030 21 6 0 -0.206009 6.278566 10.080084 22 6 0 0.689024 5.667132 10.935962 23 6 0 1.889059 5.153228 10.434096 24 6 0 2.177871 5.258808 9.071006 25 6 0 1.273040 5.869963 8.223227 26 6 0 0.190199 9.631056 2.809689 27 6 0 1.219911 9.176778 1.992217 28 6 0 1.314253 9.633882 0.690916 29 6 0 0.417202 10.536746 0.151828 30 6 0 -0.612055 11.000299 0.959360 31 6 0 -0.703507 10.541406 2.257959 32 1 0 4.029065 12.287928 4.982822 33 1 0 0.047246 12.817228 3.931605 34 1 0 1.001547 7.861345 5.326684 35 1 0 -2.084777 8.971398 4.123438 36 1 0 -2.727165 7.231268 8.980362 37 1 0 -1.121360 6.686736 10.484306 38 1 0 0.469728 5.590298 11.990845 39 1 0 3.104896 4.861010 8.684504 40 1 0 1.490040 5.946636 7.168366 41 1 0 1.939315 8.473068 2.378981 42 1 0 0.526704 10.869019 -0.869537 43 1 0 -1.338833 11.711843 0.596635 44 1 0 -0.907921 10.830782 5.206140 45 1 0 0.197148 9.919330 6.241630 46 1 0 -0.406022 6.452276 3.720466 47 1 0 -2.172338 6.512841 3.626469 48 1 0 -1.194037 7.384743 2.440857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844597 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649292 4.215697 4.782662 0.000000 5 N 5.381051 3.409272 5.618995 3.010775 0.000000 6 N 6.196285 4.676283 5.738273 3.116385 1.348558 7 N 7.487618 4.510254 5.761698 4.812978 2.185662 8 N 2.551202 5.225135 7.394481 2.798492 4.521400 9 N 9.328920 12.571090 13.225203 9.010479 10.429948 10 C 7.360170 5.139198 5.791516 4.236100 2.076466 11 C 6.299344 3.296311 5.629783 4.135115 1.343035 12 C 3.966201 2.905769 5.891892 2.415144 1.441834 13 C 3.993374 2.857065 4.868387 1.404375 2.493453 14 C 2.844225 3.065795 5.789565 2.437039 3.823109 15 C 3.753373 3.991358 5.465170 2.907489 5.033196 16 C 1.731700 4.204734 7.105283 2.957841 4.299817 17 C 1.712212 6.239965 9.476329 4.995089 5.949142 18 C 2.538591 6.273379 8.764443 4.102716 5.464259 19 C 8.172340 11.460715 12.317728 7.981818 9.425101 20 C 3.975781 7.546326 9.493920 4.777151 6.239559 21 C 4.689041 8.628716 10.861284 6.112374 7.259517 22 C 6.060375 9.844512 11.674423 6.989804 8.194675 23 C 6.749592 10.109028 11.264718 6.774063 8.244264 24 C 6.283787 9.208932 9.954462 5.600750 7.364202 25 C 4.971589 7.899435 8.997286 4.467653 6.313384 26 C 5.202651 2.364317 3.615052 2.348556 2.872226 27 C 6.352001 3.614043 2.343183 2.638608 3.661514 28 C 7.502221 4.067178 1.343407 4.019806 4.604365 29 C 7.738231 3.611850 2.346847 4.929153 4.933282 30 C 6.830048 2.344243 3.602206 4.779946 4.374133 31 C 5.527662 1.356269 4.054578 3.668434 3.340588 32 H 8.278115 6.185859 6.180653 4.913244 3.114602 33 H 6.214732 2.660755 5.870656 4.673450 2.126148 34 H 4.146283 4.754664 5.716506 0.972072 3.441640 35 H 2.843360 2.357976 6.089104 3.348224 4.013584 36 H 2.443089 7.129100 10.549793 6.052264 6.849092 37 H 4.411441 8.642883 11.384194 6.627383 7.500505 38 H 6.754414 10.701771 12.725938 8.015802 9.050651 39 H 7.106551 9.648419 9.800299 5.768620 7.685523 40 H 4.913997 7.288266 7.977660 3.592736 5.782841 41 H 6.502491 4.497862 2.584180 2.245944 3.927267 42 H 8.762178 4.498407 2.586498 5.968667 5.893108 43 H 7.264997 2.557231 4.498852 5.744075 5.027228 44 H 3.697177 2.322667 6.407243 3.345403 2.051715 45 H 3.622484 3.890771 6.706716 2.571381 2.056594 46 H 4.225111 4.805217 5.411462 2.564163 5.211198 47 H 3.539529 4.577299 6.402700 3.901766 5.932277 48 H 4.648261 3.725639 4.679557 3.268534 5.181228 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844694 6.685056 0.000000 9 N 9.800611 12.008823 7.607230 0.000000 10 C 1.318834 1.356036 6.146613 10.855190 0.000000 11 C 2.201666 1.318032 5.759845 11.721617 2.082381 12 C 2.439070 3.586825 3.289161 9.912993 3.466703 13 C 3.202028 4.418100 2.955676 9.964661 4.225424 14 C 4.645017 5.818809 2.463788 10.009264 5.716107 15 C 5.693731 6.888562 3.133575 10.287207 6.728297 16 C 4.967984 6.462354 1.301272 8.865907 6.185774 17 C 6.454877 8.095341 2.300780 7.744556 7.708691 18 C 5.732454 7.613923 1.376304 6.844106 7.037360 19 C 8.875109 11.091627 6.465483 1.159261 9.984239 20 C 6.211051 8.284321 2.455643 5.378070 7.506482 21 C 7.213196 9.245024 3.729030 4.819456 8.466478 22 C 7.956930 10.070588 4.867340 3.501111 9.165575 23 C 7.822242 10.031961 5.070938 2.586498 9.002265 24 C 6.908615 9.155160 4.228779 3.502167 8.105175 25 C 6.045256 8.245289 2.849416 4.821270 7.313434 26 C 3.632357 4.166417 4.412011 11.316105 4.266762 27 C 4.012290 4.538970 5.170781 11.532302 4.476979 28 C 4.977497 4.960444 6.513292 12.857307 5.135835 29 C 5.566521 5.072344 7.180494 13.915877 5.588273 30 C 5.295696 4.731786 6.659308 13.745450 5.415115 31 C 4.379625 4.266357 5.336990 12.507545 4.775086 32 H 2.094259 2.144530 6.876237 10.879766 1.077355 33 H 3.224549 2.146541 6.090046 12.472435 3.140075 34 H 3.485813 5.403770 1.970506 8.147482 4.730781 35 H 5.066320 5.870410 3.315024 10.915241 6.009323 36 H 7.341742 8.952966 3.340348 7.705037 8.574224 37 H 7.604060 9.498331 4.074763 5.620174 8.837472 38 H 8.823294 10.887662 5.825358 3.481971 9.999573 39 H 7.091691 9.350284 4.862273 3.484481 8.222505 40 H 5.509734 7.694801 2.492165 5.633038 6.771676 41 H 3.961258 4.908548 4.923706 10.758078 4.542985 42 H 6.478329 5.758529 8.249023 14.924088 6.354963 43 H 6.050878 5.203908 7.413685 14.634332 6.074972 44 H 3.282404 3.901269 3.764674 10.637414 4.106548 45 H 2.613202 4.194675 2.693765 8.933658 3.810659 46 H 5.622781 7.070278 2.925515 9.532150 6.709256 47 H 6.653949 7.842346 3.442661 10.483829 7.719860 48 H 5.885546 6.796038 4.133438 11.228579 6.765414 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436330 1.547783 0.000000 14 C 4.696379 2.529180 1.560433 0.000000 15 C 5.865372 3.896805 2.549785 1.529047 0.000000 16 C 5.366270 2.891888 2.504236 1.499542 2.477738 17 C 7.055562 4.643974 4.773107 3.903976 4.683664 18 C 6.702913 4.263228 4.239923 3.656832 4.326627 19 C 10.730884 8.838368 8.884821 8.882450 9.192004 20 C 7.543666 5.242781 5.251823 4.913123 5.438550 21 C 8.526966 6.306710 6.508818 6.130939 6.726422 22 C 9.481639 7.379009 7.568509 7.321342 7.830217 23 C 9.563736 7.550145 7.588014 7.508992 7.869160 24 C 8.701023 6.691026 6.546005 6.559004 6.807632 25 C 7.655362 5.490825 5.291785 5.200813 5.507435 26 C 3.285411 2.527529 1.516868 2.516052 3.004687 27 C 4.012987 3.634663 2.525448 3.555498 3.569368 28 C 4.594290 4.770252 3.793312 4.696533 4.573527 29 C 4.610238 5.105789 4.333937 5.072114 5.081787 30 C 3.982734 4.384466 3.832074 4.406081 4.702693 31 C 3.267993 3.082674 2.547075 3.133268 3.707958 32 H 3.122399 4.452602 5.121438 6.637236 7.566265 33 H 1.077265 2.825045 3.696297 4.708099 5.894025 34 H 4.693624 2.632542 1.919701 2.485206 3.015902 35 H 4.637684 2.754619 2.157689 1.089726 2.154199 36 H 7.921214 5.584560 5.822979 4.937064 5.689255 37 H 8.699803 6.482672 6.813191 6.306008 7.011216 38 H 10.306137 8.250302 8.534672 8.253747 8.806877 39 H 9.006952 7.137744 6.876257 7.026593 7.142757 40 H 7.115726 4.987023 4.558879 4.567112 4.734452 41 H 4.517798 3.892140 2.721474 3.781400 3.656759 42 H 5.433614 6.152779 5.413272 6.115520 6.038227 43 H 4.441304 5.042810 4.676274 5.094426 5.453787 44 H 2.642310 1.086435 2.182589 2.664601 4.135034 45 H 3.274043 1.087406 2.157157 2.844987 4.211326 46 H 6.178753 4.173371 2.770777 2.157402 1.088295 47 H 6.753105 4.686827 3.498804 2.163998 1.088418 48 H 5.816568 4.236165 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716247 6.598630 5.684847 0.000000 20 C 3.586408 2.530903 1.466113 4.218810 0.000000 21 C 4.713987 3.015913 2.496426 3.708662 1.398727 22 C 5.964503 4.393015 3.763986 2.446815 2.417087 23 C 6.305803 5.195764 4.257615 1.427237 2.791573 24 C 5.520898 4.937782 3.753298 2.446975 2.417452 25 C 4.140235 3.760638 2.478907 3.709736 1.398107 26 C 3.835227 6.192167 5.724319 10.263399 6.737373 27 C 4.829024 7.189607 6.533423 10.541580 7.367429 28 C 6.072254 8.468134 7.877784 11.884961 8.743565 29 C 6.522444 8.910950 8.509081 12.905203 9.520552 30 C 5.828072 8.133091 7.910506 12.686970 9.048359 31 C 4.498945 6.780103 6.559992 11.430300 7.715590 32 H 7.055007 8.491541 7.722569 10.091746 8.026223 33 H 5.476276 7.188343 7.020920 11.444581 8.013671 34 H 2.477801 4.222203 3.211619 7.092536 3.809388 35 H 2.117408 4.259053 4.326419 9.774867 5.691085 36 H 3.478919 1.076091 2.207046 6.598469 2.933860 37 H 4.824921 2.719830 2.721745 4.570932 2.155494 38 H 6.851602 5.051566 4.634997 2.666802 3.396735 39 H 6.157436 5.875398 4.619373 2.667673 3.397083 40 H 3.755498 4.031173 2.676363 4.581131 2.144025 41 H 4.849692 7.105767 6.273075 9.809513 6.926059 42 H 7.579714 9.970716 9.581142 13.927798 10.589097 43 H 6.472936 8.681432 8.600556 13.558812 9.809217 44 H 3.045681 4.663148 4.600413 9.538674 5.745174 45 H 2.629426 3.927539 3.453224 7.856534 4.313483 46 H 2.745256 4.784261 4.142031 8.473473 5.015607 47 H 2.699371 4.527235 4.395823 9.380077 5.560180 48 H 3.427709 5.714053 5.375588 10.151014 6.475637 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782291 2.404397 1.382375 0.000000 26 C 8.015910 9.055266 9.003813 7.891229 6.680177 27 C 8.708988 9.622372 9.375608 8.147235 7.054313 28 C 10.085922 11.003953 10.739470 9.492788 8.420481 29 C 10.820849 11.835734 11.699302 10.512295 9.362629 30 C 10.278485 11.387189 11.411154 10.322171 9.090528 31 C 8.922161 10.050146 10.129317 9.089874 7.830297 32 H 8.945969 9.509505 9.230382 8.339586 7.699752 33 H 8.978977 10.029794 10.218197 9.385240 8.257426 34 H 5.153464 6.031272 5.848695 4.709235 3.525518 35 H 6.801672 8.063661 8.378197 7.512118 6.140204 36 H 2.910887 4.235711 5.266984 5.287552 4.292790 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399314 2.150517 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290068 9.091668 8.712561 7.427757 6.432362 42 H 11.895518 12.901775 12.739639 11.533223 10.403170 43 H 10.988157 12.147116 12.256033 11.217123 9.955619 44 H 6.706018 7.876825 8.209094 7.450248 6.202349 45 H 5.305792 6.352943 6.569251 5.800785 4.634829 46 H 6.365134 7.340230 7.213027 6.060459 4.840785 47 H 6.750591 7.895018 8.042840 7.080954 5.780494 48 H 7.781878 8.869212 8.853079 7.736165 6.466594 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398479 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380329 32 H 5.149599 5.149206 5.730151 6.280979 6.275845 33 H 3.380950 4.288268 4.716043 4.429918 3.545440 34 H 3.182048 3.591200 4.972928 5.854773 5.615182 35 H 2.708616 3.937670 4.875910 4.948121 4.036922 36 H 7.235136 8.258243 9.529980 9.937618 9.111299 37 H 8.323999 9.154094 10.513247 11.133277 10.468563 38 H 10.034913 10.648858 12.031300 12.830917 12.334181 39 H 8.109393 8.183259 9.480726 10.594539 10.544404 40 H 5.853427 6.107316 7.455471 8.452923 8.277082 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896237 4.194365 5.172802 5.233401 4.260448 45 H 3.444034 4.433389 5.669200 6.124975 5.452126 46 H 3.360005 3.612951 4.718065 5.485962 5.324535 47 H 3.996496 4.612450 5.524010 5.913601 5.448416 48 H 2.664220 3.039705 3.796371 4.215551 3.950416 31 32 33 34 35 31 C 0.000000 32 H 5.733451 0.000000 33 H 2.923027 4.152119 0.000000 34 H 4.416674 5.373894 5.236192 0.000000 35 H 2.802292 7.008350 4.401446 3.493624 0.000000 36 H 7.761630 9.337921 8.024354 5.258294 5.199079 37 H 9.094277 9.389704 9.049114 5.699781 6.827041 38 H 10.982669 10.326641 10.833206 7.060561 8.936074 39 H 9.384632 8.349590 9.759133 4.970015 8.039361 40 H 7.073589 7.171837 7.730674 2.701209 5.585704 41 H 3.358152 5.069537 4.986210 3.153183 4.414156 42 H 3.376682 6.966344 5.203495 6.903965 5.945637 43 H 2.129216 6.955921 3.776918 6.532769 4.528224 44 H 2.969393 5.152375 2.546125 3.532443 2.452456 45 H 4.131318 4.677440 3.708975 2.391544 3.254610 46 H 4.352977 7.437633 6.384563 2.558645 3.053945 47 H 4.501069 8.581884 6.690662 3.844833 2.509811 48 H 3.199780 7.601553 5.768449 3.657285 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266489 0.000000 38 H 4.687848 2.450183 0.000000 39 H 6.302269 4.943056 4.290438 0.000000 40 H 4.766386 4.285162 4.942096 2.466783 0.000000 41 H 8.179017 8.846185 10.141892 7.359698 5.433499 42 H 10.992789 12.211362 13.901711 11.576829 9.474480 43 H 9.606763 11.093468 13.060330 11.493227 9.188460 44 H 5.523667 6.713993 8.682903 7.989987 5.784067 45 H 4.824721 5.494399 7.201964 6.325285 4.279335 46 H 5.801814 6.805602 8.361167 6.284931 3.967208 47 H 5.430298 6.940081 8.820112 7.494096 5.126269 48 H 6.718569 8.074006 9.858520 7.989567 5.623324 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653858 6.242874 4.712695 0.000000 45 H 4.477373 7.181867 6.118685 1.767529 0.000000 46 H 3.373987 6.437835 6.188013 4.650855 4.329035 47 H 4.722754 6.817272 6.074887 4.768515 4.904864 48 H 3.317555 5.104884 4.705945 4.427623 4.775500 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390046 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4047078826 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3648627286 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000017 -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= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3465 23. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 492. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3092 1661. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000084 0.000004241 0.000001468 2 9 0.000002310 0.000003487 0.000001694 3 9 -0.000001784 -0.000001426 -0.000000749 4 8 -0.000000677 -0.000001032 -0.000000517 5 7 0.000003546 -0.000001124 0.000000423 6 7 0.000003380 -0.000002690 -0.000000208 7 7 0.000006057 -0.000002198 0.000000360 8 7 -0.000001203 0.000000826 -0.000000023 9 7 -0.000003152 -0.000006373 -0.000002683 10 6 0.000004939 -0.000003560 -0.000000632 11 6 0.000005108 -0.000000857 0.000000682 12 6 0.000002608 0.000000614 0.000000624 13 6 0.000000127 0.000000781 0.000000413 14 6 -0.000000825 0.000002554 0.000000631 15 6 -0.000003073 0.000002718 0.000000400 16 6 -0.000000626 0.000002558 0.000000763 17 6 -0.000000361 0.000003061 0.000000987 18 6 -0.000001012 0.000001112 0.000000145 19 6 -0.000003115 -0.000004898 -0.000002382 20 6 -0.000001451 -0.000000488 -0.000000458 21 6 -0.000000945 -0.000000387 -0.000000258 22 6 -0.000001319 -0.000001965 -0.000000845 23 6 -0.000002344 -0.000003537 -0.000001544 24 6 -0.000002922 -0.000003563 -0.000001682 25 6 -0.000002435 -0.000002045 -0.000001159 26 6 0.000000252 0.000000796 0.000000459 27 6 -0.000000748 -0.000000401 -0.000000283 28 6 -0.000000779 -0.000000057 -0.000000384 29 6 0.000000240 0.000001173 0.000000591 30 6 0.000001400 0.000002459 0.000001076 31 6 0.000001447 0.000002399 0.000000867 32 1 0.000005130 -0.000005181 -0.000000816 33 1 0.000005366 0.000000872 0.000001160 34 1 -0.000001022 -0.000000895 -0.000000521 35 1 0.000000001 0.000003772 0.000001309 36 1 -0.000000126 0.000003473 0.000001161 37 1 -0.000000181 0.000000814 0.000000235 38 1 -0.000001002 -0.000001852 -0.000000851 39 1 -0.000003684 -0.000004793 -0.000002282 40 1 -0.000002876 -0.000002098 -0.000001198 41 1 -0.000001519 -0.000001564 -0.000000737 42 1 0.000000271 0.000001319 0.000000548 43 1 0.000002200 0.000003617 0.000001641 44 1 0.000003228 0.000001852 0.000001201 45 1 0.000002311 -0.000000021 0.000000381 46 1 -0.000003805 0.000001490 -0.000000173 47 1 -0.000003762 0.000004066 0.000000703 48 1 -0.000003091 0.000002952 0.000000461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006373 RMS 0.000002237 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 0.000000060 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= -1.36D-12 DEPred=-1.53D-11 R= 8.92D-02 Trust test= 8.92D-02 RLast= 9.47D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-6.05643399D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052722D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 -0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65389 R6 1.83695 -0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 -0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 -0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 -0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05306 R20 2.05490 -0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 -0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 -0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 -0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 -0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 -0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 -0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 -0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 -0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 -0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 -0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 -0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 -0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85595 -0.00000 0.00000 0.00000 0.00000 1.85596 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12652 -0.00000 0.00000 -0.00000 -0.00000 2.12652 A5 2.23828 0.00000 0.00000 0.00000 0.00000 2.23828 A6 1.78433 0.00000 0.00000 0.00000 0.00000 1.78433 A7 1.78512 -0.00000 0.00000 -0.00000 -0.00000 1.78512 A8 1.95843 0.00000 0.00000 -0.00000 -0.00000 1.95843 A9 2.01205 -0.00000 0.00000 -0.00000 -0.00000 2.01205 A10 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A11 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A12 1.92748 0.00000 0.00000 0.00000 0.00000 1.92748 A13 2.13866 0.00000 0.00000 -0.00000 -0.00000 2.13866 A14 2.21698 -0.00000 0.00000 -0.00000 -0.00000 2.21698 A15 1.97194 0.00000 0.00000 -0.00000 -0.00000 1.97194 A16 1.87898 0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.88470 -0.00000 0.00000 -0.00000 -0.00000 1.88470 A18 1.93174 -0.00000 0.00000 0.00000 0.00000 1.93174 A19 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A20 1.89888 -0.00000 0.00000 -0.00000 -0.00000 1.89888 A21 1.91452 0.00000 0.00000 -0.00000 -0.00000 1.91452 A22 1.92787 -0.00000 0.00000 0.00000 0.00000 1.92787 A23 1.86674 -0.00000 0.00000 -0.00000 -0.00000 1.86674 A24 1.90099 0.00000 0.00000 0.00000 0.00000 1.90099 A25 1.93940 -0.00000 0.00000 0.00000 0.00000 1.93940 A26 1.91438 -0.00000 0.00000 -0.00000 -0.00000 1.91438 A27 1.94144 0.00000 0.00000 0.00000 0.00000 1.94144 A28 1.91691 -0.00000 0.00000 -0.00000 -0.00000 1.91691 A29 1.87947 -0.00000 0.00000 0.00000 0.00000 1.87947 A30 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A31 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A32 1.89700 0.00000 0.00000 0.00000 0.00000 1.89700 A33 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A34 1.92685 0.00000 0.00000 -0.00000 -0.00000 1.92685 A35 1.92851 -0.00000 0.00000 0.00000 0.00000 1.92851 A36 1.89886 -0.00000 0.00000 0.00000 0.00000 1.89886 A37 1.89673 -0.00000 0.00000 -0.00000 -0.00000 1.89673 A38 1.89439 -0.00000 0.00000 0.00000 0.00000 1.89439 A39 1.98566 0.00000 0.00000 0.00000 0.00000 1.98566 A40 2.14988 0.00000 0.00000 0.00000 0.00000 2.14989 A41 2.14761 -0.00000 0.00000 -0.00000 -0.00000 2.14761 A42 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A43 2.10588 0.00000 0.00000 0.00000 0.00000 2.10588 A44 2.24780 -0.00000 0.00000 -0.00000 -0.00000 2.24779 A45 1.98937 -0.00000 0.00000 0.00000 0.00000 1.98937 A46 2.08545 -0.00000 0.00000 -0.00000 -0.00000 2.08545 A47 2.20833 0.00000 0.00000 0.00000 0.00000 2.20833 A48 2.11579 0.00000 0.00000 0.00000 0.00000 2.11579 A49 2.09186 -0.00000 0.00000 -0.00000 -0.00000 2.09186 A50 2.07553 -0.00000 0.00000 0.00000 0.00000 2.07553 A51 2.10838 -0.00000 0.00000 -0.00000 -0.00000 2.10838 A52 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A53 2.07639 0.00000 0.00000 0.00000 0.00000 2.07639 A54 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A55 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A56 2.09266 0.00000 0.00000 0.00000 0.00000 2.09266 A57 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09549 -0.00000 0.00000 -0.00000 -0.00000 2.09549 A59 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A60 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A61 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A62 2.10026 -0.00000 0.00000 0.00000 0.00000 2.10026 A63 2.10810 -0.00000 0.00000 -0.00000 -0.00000 2.10810 A64 2.08179 -0.00000 0.00000 -0.00000 -0.00000 2.08179 A65 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A66 2.10319 0.00000 0.00000 -0.00000 -0.00000 2.10319 A67 2.13501 -0.00000 0.00000 0.00000 0.00000 2.13501 A68 2.04497 -0.00000 0.00000 -0.00000 -0.00000 2.04497 A69 2.08945 -0.00000 0.00000 -0.00000 -0.00000 2.08945 A70 2.09013 0.00000 0.00000 -0.00000 -0.00000 2.09013 A71 2.10361 0.00000 0.00000 0.00000 0.00000 2.10361 A72 2.06888 -0.00000 0.00000 -0.00000 -0.00000 2.06888 A73 2.07449 0.00000 0.00000 0.00000 0.00000 2.07449 A74 2.13982 -0.00000 0.00000 -0.00000 -0.00000 2.13982 A75 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 A76 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A77 2.12099 -0.00000 0.00000 -0.00000 -0.00000 2.12099 A78 2.07770 -0.00000 0.00000 -0.00000 -0.00000 2.07770 A79 2.12204 0.00000 0.00000 0.00000 0.00000 2.12204 A80 2.08344 -0.00000 0.00000 0.00000 0.00000 2.08344 A81 2.07417 -0.00000 0.00000 -0.00000 -0.00000 2.07417 A82 2.05734 0.00000 0.00000 -0.00000 -0.00000 2.05734 A83 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A84 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14189 0.00000 0.00000 -0.00000 -0.00000 3.14189 D1 0.00036 0.00000 0.00000 0.00000 0.00000 0.00037 D2 3.13328 0.00000 0.00000 0.00000 0.00000 3.13329 D3 0.00539 -0.00000 0.00000 -0.00000 -0.00000 0.00539 D4 -3.11981 0.00000 0.00000 0.00000 0.00000 -3.11981 D5 1.23305 0.00000 0.00000 0.00001 0.00001 1.23306 D6 -0.86260 -0.00000 0.00000 0.00001 0.00001 -0.86259 D7 -2.94506 -0.00000 0.00000 0.00001 0.00001 -2.94505 D8 0.00640 -0.00000 0.00000 -0.00000 -0.00000 0.00640 D9 3.07635 -0.00000 0.00000 -0.00000 -0.00000 3.07634 D10 -0.00823 0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 3.13375 D102 -0.01043 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D103 -0.00195 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D104 3.13706 -0.00000 0.00000 0.00000 0.00000 3.13706 D105 0.02911 -0.00000 0.00000 0.00000 0.00000 0.02911 D106 -3.13400 0.00000 0.00000 0.00000 0.00000 -3.13400 D107 -3.11849 -0.00000 0.00000 -0.00000 -0.00000 -3.11849 D108 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D109 -3.14144 -0.00000 0.00000 0.00000 0.00000 -3.14144 D110 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D111 0.00276 0.00000 0.00000 -0.00000 -0.00000 0.00276 D112 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D113 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13831 D114 -0.00169 0.00000 0.00000 -0.00000 -0.00000 -0.00169 D115 0.00455 0.00000 0.00000 0.00000 0.00000 0.00455 D116 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D117 -0.00481 0.00000 0.00000 -0.00000 -0.00000 -0.00481 D118 3.13356 0.00000 0.00000 0.00000 0.00000 3.13356 D119 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12212 0.00000 0.00000 0.00000 0.00000 3.12212 D122 0.00185 -0.00000 0.00000 -0.00000 -0.00000 0.00185 D123 -0.01631 0.00000 0.00000 0.00000 0.00000 -0.01631 D124 -3.13658 -0.00000 0.00000 -0.00000 -0.00000 -3.13658 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 0.000032 0.000004 NO Predicted change in Energy=-2.285937D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901837 8.101484 6.704209 2 9 0 -1.704634 11.027358 3.033232 3 9 0 2.317926 9.179434 -0.077765 4 8 0 1.178727 8.316921 4.486457 5 7 0 1.080391 11.284868 4.982752 6 7 0 2.362973 11.070295 5.339897 7 7 0 2.165386 13.019803 4.214699 8 7 0 -0.479053 7.325829 6.511562 9 7 0 3.573591 4.012749 12.031481 10 6 0 2.969499 12.137813 4.858383 11 6 0 0.983839 12.443669 4.310741 12 6 0 0.046613 10.313061 5.239228 13 6 0 0.063794 9.133630 4.237091 14 6 0 -1.256566 8.316975 4.394171 15 6 0 -1.258382 7.086943 3.485875 16 6 0 -1.425892 7.893486 5.822670 17 6 0 -2.170078 7.374669 8.070934 18 6 0 -0.876429 7.028217 7.795202 19 6 0 2.818877 4.523971 11.315279 20 6 0 0.069652 6.386336 8.713029 21 6 0 -0.205991 6.278577 10.080086 22 6 0 0.689041 5.667131 10.935957 23 6 0 1.889062 5.153205 10.434079 24 6 0 2.177862 5.258775 9.070987 25 6 0 1.273032 5.869943 8.223215 26 6 0 0.190194 9.631059 2.809689 27 6 0 1.219915 9.176783 1.992228 28 6 0 1.314260 9.633874 0.690922 29 6 0 0.417202 10.536722 0.151819 30 6 0 -0.612064 11.000273 0.959340 31 6 0 -0.703519 10.541394 2.257944 32 1 0 4.029049 12.287947 4.982917 33 1 0 0.047274 12.817212 3.931516 34 1 0 1.001544 7.861374 5.326699 35 1 0 -2.084783 8.971393 4.123436 36 1 0 -2.727148 7.231304 8.980380 37 1 0 -1.121331 6.686764 10.484316 38 1 0 0.469754 5.590304 11.990842 39 1 0 3.104876 4.860960 8.684477 40 1 0 1.490021 5.946608 7.168351 41 1 0 1.939325 8.473085 2.379005 42 1 0 0.526706 10.868984 -0.869549 43 1 0 -1.338848 11.711805 0.596603 44 1 0 -0.907944 10.830810 5.206110 45 1 0 0.197100 9.919364 6.241629 46 1 0 -0.406003 6.452284 3.720485 47 1 0 -2.172319 6.512831 3.626481 48 1 0 -1.194021 7.384735 2.440867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844595 0.000000 3 F 8.625722 5.410557 0.000000 4 O 4.649283 4.215697 4.782660 0.000000 5 N 5.381030 3.409297 5.619002 3.010761 0.000000 6 N 6.196241 4.676321 5.738332 3.116387 1.348558 7 N 7.487607 4.510295 5.761680 4.812946 2.185662 8 N 2.551202 5.225146 7.394470 2.798490 4.521406 9 N 9.328920 12.571113 13.225172 9.010475 10.429973 10 C 7.360136 5.139242 5.791555 4.236084 2.076466 11 C 6.299344 3.296339 5.629743 4.135082 1.343035 12 C 3.966181 2.905772 5.891892 2.415143 1.441834 13 C 3.993365 2.857066 4.868387 1.404375 2.493452 14 C 2.844227 3.065795 5.789563 2.437040 3.823111 15 C 3.753387 3.991353 5.465166 2.907493 5.033197 16 C 1.731700 4.204738 7.105279 2.957838 4.299813 17 C 1.712212 6.239970 9.476321 4.995078 5.949124 18 C 2.538591 6.273389 8.764431 4.102708 5.464256 19 C 8.172340 11.460737 12.317700 7.981815 9.425123 20 C 3.975781 7.546342 9.493903 4.777145 6.239565 21 C 4.689043 8.628731 10.861265 6.112362 7.259513 22 C 6.060377 9.844531 11.674400 6.989794 8.194679 23 C 6.749592 10.109049 11.264694 6.774059 8.244283 24 C 6.283786 9.208953 9.954439 5.600753 7.364231 25 C 4.971588 7.899453 8.997267 4.467656 6.313408 26 C 5.202647 2.364317 3.615052 2.348555 2.872235 27 C 6.351997 3.614043 2.343183 2.638606 3.661519 28 C 7.502220 4.067178 1.343407 4.019804 4.604376 29 C 7.738231 3.611850 2.346847 4.929151 4.933301 30 C 6.830048 2.344242 3.602206 4.779944 4.374157 31 C 5.527661 1.356269 4.054578 3.668433 3.340609 32 H 8.278072 6.185909 6.180719 4.913232 3.114602 33 H 6.214754 2.660765 5.870573 4.673410 2.126149 34 H 4.146271 4.754666 5.716501 0.972072 3.441631 35 H 2.843362 2.357976 6.089107 3.348225 4.013592 36 H 2.443089 7.129104 10.549786 6.052252 6.849070 37 H 4.411444 8.642896 11.384176 6.627366 7.500489 38 H 6.754416 10.701790 12.725914 8.015789 9.050649 39 H 7.106550 9.648441 9.800275 5.768629 7.685563 40 H 4.913994 7.288283 7.977644 3.592749 5.782876 41 H 6.502486 4.497863 2.584180 2.245942 3.927263 42 H 8.762179 4.498407 2.586498 5.968665 5.893128 43 H 7.264998 2.557231 4.498852 5.744074 5.027255 44 H 3.697178 2.322659 6.407232 3.345404 2.051715 45 H 3.622441 3.890766 6.706724 2.571389 2.056593 46 H 4.225122 4.805213 5.411455 2.564167 5.211195 47 H 3.539551 4.577295 6.402696 3.901770 5.932278 48 H 4.648274 3.725631 4.679554 3.268539 5.181232 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844681 6.685056 0.000000 9 N 9.800604 12.008836 7.607229 0.000000 10 C 1.318834 1.356036 6.146601 10.855179 0.000000 11 C 2.201665 1.318032 5.759857 11.721649 2.082380 12 C 2.439069 3.586825 3.289181 9.913031 3.466702 13 C 3.202042 4.418091 2.955681 9.964668 4.225428 14 C 4.645022 5.818810 2.463786 10.009260 5.716110 15 C 5.693743 6.888556 3.133561 10.287177 6.728302 16 C 4.967966 6.462351 1.301272 8.865905 6.185760 17 C 6.454825 8.095328 2.300780 7.744557 7.708650 18 C 5.732420 7.613918 1.376304 6.844106 7.037332 19 C 8.875099 11.091638 6.465481 1.159261 9.984226 20 C 6.211023 8.284320 2.455643 5.378069 7.506457 21 C 7.213149 9.245016 3.729030 4.819456 8.466437 22 C 7.956891 10.070585 4.867339 3.501111 9.165540 23 C 7.822227 10.031969 5.070937 2.586498 9.002248 24 C 6.908622 9.155175 4.228778 3.502166 8.105176 25 C 6.045259 8.245301 2.849414 4.821269 7.313432 26 C 3.632399 4.166416 4.412011 11.316105 4.266790 27 C 4.012338 4.538953 5.170774 11.532287 4.477007 28 C 4.977557 4.960437 6.513286 12.857289 5.135879 29 C 5.566586 5.072360 7.180490 13.915868 5.588332 30 C 5.295756 4.731818 6.659310 13.745454 5.415176 31 C 4.379674 4.266383 5.336995 12.507554 4.775133 32 H 2.094258 2.144530 6.876216 10.879733 1.077355 33 H 3.224549 2.146541 6.090069 12.472486 3.140075 34 H 3.485805 5.403745 1.970501 8.147480 4.730761 35 H 5.066330 5.870426 3.315025 10.915242 6.009337 36 H 7.341682 8.952951 3.340348 7.705039 8.574175 37 H 7.603996 9.498314 4.074763 5.620175 8.837417 38 H 8.823245 10.887654 5.825358 3.481972 9.999528 39 H 7.091718 9.350308 4.862271 3.484479 8.222524 40 H 5.509760 7.694821 2.492164 5.633037 6.771693 41 H 3.961296 4.908516 4.923696 10.758054 4.542996 42 H 6.478397 5.758549 8.249018 14.924076 6.355028 43 H 6.050938 5.203954 7.413688 14.634341 6.075040 44 H 3.282400 3.901275 3.764710 10.637472 4.106548 45 H 2.613191 4.194677 2.693784 8.933710 3.810653 46 H 5.622788 7.070262 2.925497 9.532112 6.709252 47 H 6.653957 7.842345 3.442645 10.483793 7.719863 48 H 5.885570 6.796035 4.133426 11.228548 6.765430 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436316 1.547783 0.000000 14 C 4.696379 2.529181 1.560433 0.000000 15 C 5.865362 3.896806 2.549785 1.529047 0.000000 16 C 5.366275 2.891889 2.504234 1.499542 2.477738 17 C 7.055566 4.643967 4.773100 3.903977 4.683668 18 C 6.702923 4.263239 4.239922 3.656831 4.326620 19 C 10.730915 8.838404 8.884829 8.882446 9.191977 20 C 7.543683 5.242803 5.251826 4.913121 5.438535 21 C 8.526980 6.306724 6.508817 6.130938 6.726411 22 C 9.481659 7.379031 7.568511 7.321340 7.830201 23 C 9.563763 7.550179 7.588020 7.508988 7.869135 24 C 8.701053 6.691068 6.546016 6.559000 6.807602 25 C 7.655388 5.490863 5.291795 5.200809 5.507408 26 C 3.285392 2.527529 1.516868 2.516051 3.004685 27 C 4.012952 3.634663 2.525448 3.555497 3.569366 28 C 4.594259 4.770253 3.793312 4.696532 4.573522 29 C 4.610223 5.105790 4.333937 5.072113 5.081780 30 C 3.982736 4.384468 3.832074 4.406079 4.702687 31 C 3.267997 3.082676 2.547075 3.133268 3.707954 32 H 3.122398 4.452602 5.121446 6.637240 7.566274 33 H 1.077265 2.825046 3.696272 4.708097 5.894007 34 H 4.693604 2.632549 1.919702 2.485204 3.015899 35 H 4.637696 2.754617 2.157689 1.089726 2.154199 36 H 7.921218 5.584549 5.822971 4.937064 5.689261 37 H 8.699811 6.482674 6.813185 6.306008 7.011212 38 H 10.306156 8.250319 8.534672 8.253746 8.806864 39 H 9.006988 7.137794 6.876272 7.026588 7.142722 40 H 7.115754 4.987069 4.558895 4.567106 4.734419 41 H 4.517754 3.892139 2.721473 3.781399 3.656758 42 H 5.433600 6.152780 5.413272 6.115518 6.038220 43 H 4.441319 5.042813 4.676274 5.094425 5.453780 44 H 2.642318 1.086435 2.182589 2.664610 4.135040 45 H 3.274050 1.087406 2.157157 2.844978 4.211321 46 H 6.178734 4.173373 2.770778 2.157402 1.088295 47 H 6.753101 4.686828 3.498804 2.163998 1.088418 48 H 5.816556 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598630 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713987 3.015915 2.496426 3.708662 1.398727 22 C 5.964503 4.393017 3.763987 2.446815 2.417087 23 C 6.305803 5.195764 4.257615 1.427237 2.791573 24 C 5.520897 4.937781 3.753298 2.446975 2.417452 25 C 4.140233 3.760637 2.478907 3.709735 1.398107 26 C 3.835226 6.192163 5.724318 10.263400 6.737372 27 C 4.829021 7.189600 6.533414 10.541566 7.367419 28 C 6.072250 8.468128 7.877776 11.884945 8.743554 29 C 6.522443 8.910948 8.509077 12.905195 9.520547 30 C 5.828073 8.133092 7.910508 12.686974 9.048362 31 C 4.498947 6.780104 6.559995 11.430309 7.715596 32 H 7.054988 8.491485 7.722526 10.091711 8.026180 33 H 5.476291 7.188373 7.020951 11.444631 8.013709 34 H 2.477794 4.222190 3.211610 7.092534 3.809381 35 H 2.117408 4.259054 4.326420 9.774868 5.691087 36 H 3.478919 1.076091 2.207045 6.598470 2.933860 37 H 4.824922 2.719833 2.721746 4.570932 2.155494 38 H 6.851603 5.051568 4.634997 2.666802 3.396735 39 H 6.157435 5.875398 4.619373 2.667672 3.397083 40 H 3.755495 4.031171 2.676362 4.581131 2.144024 41 H 4.849686 7.105756 6.273062 9.809490 6.926042 42 H 7.579712 9.970714 9.581137 13.927788 10.589091 43 H 6.472938 8.681436 8.600561 13.558822 9.809223 44 H 3.045701 4.663166 4.600446 9.538730 5.745217 45 H 2.629414 3.927514 3.453228 7.856583 4.313507 46 H 2.745255 4.784262 4.142019 8.473437 5.015585 47 H 2.699371 4.527243 4.395814 9.380043 5.560162 48 H 3.427709 5.714057 5.375581 10.150986 6.475622 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404398 1.382375 0.000000 26 C 8.015908 9.055264 9.003814 7.891232 6.680180 27 C 8.708976 9.622358 9.375596 8.147225 7.054305 28 C 10.085910 11.003939 10.739455 9.492775 8.420470 29 C 10.820844 11.835728 11.699295 10.512288 9.362623 30 C 10.278488 11.387193 11.411158 10.322175 9.090531 31 C 8.922166 10.050153 10.129326 9.089883 7.830305 32 H 8.945905 9.509445 9.230344 8.339572 7.699736 33 H 8.979020 10.029841 10.218244 9.385282 8.257464 34 H 5.153452 6.031263 5.848692 4.709239 3.525522 35 H 6.801676 8.063665 8.378199 7.512118 6.140203 36 H 2.910889 4.235713 5.266985 5.287551 4.292789 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290048 9.091646 8.712540 7.427739 6.432347 42 H 11.895512 12.901768 12.739630 11.533214 10.403162 43 H 10.988165 12.147126 12.256042 11.217131 9.955626 44 H 6.706057 7.876871 8.209148 7.450305 6.202401 45 H 5.305804 6.352968 6.569295 5.800842 4.634881 46 H 6.365116 7.340206 7.212994 6.060420 4.840749 47 H 6.750580 7.895000 8.042810 7.080916 5.780459 48 H 7.781867 8.869196 8.853054 7.736135 6.466567 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385749 1.380328 32 H 5.149638 5.149251 5.730218 6.281061 6.275922 33 H 3.380901 4.288199 4.715967 4.429853 3.545395 34 H 3.182046 3.591196 4.972924 5.854770 5.615180 35 H 2.708618 3.937672 4.875913 4.948124 4.036925 36 H 7.235132 8.258236 9.529975 9.937616 9.111300 37 H 8.323994 9.154080 10.513235 11.133272 10.468566 38 H 10.034911 10.648843 12.031285 12.830911 12.334186 39 H 8.109399 8.183251 9.480713 10.594532 10.544408 40 H 5.853433 6.107311 7.455462 8.452918 8.277084 41 H 2.141461 1.078118 2.141906 3.396441 3.861569 42 H 3.896472 3.396152 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896229 4.194357 5.172791 5.233389 4.260436 45 H 3.444036 4.433395 5.669206 6.124979 5.452128 46 H 3.360002 3.612946 4.718058 5.485953 5.324527 47 H 3.996494 4.612448 5.524006 5.913594 5.448410 48 H 2.664217 3.039704 3.796367 4.215543 3.950407 31 32 33 34 35 31 C 0.000000 32 H 5.733508 0.000000 33 H 2.922992 4.152120 0.000000 34 H 4.416674 5.373874 5.236172 0.000000 35 H 2.802295 7.008365 4.401457 3.493622 0.000000 36 H 7.761631 9.337855 8.024388 5.258280 5.199081 37 H 9.094280 9.389624 9.049155 5.699764 6.827046 38 H 10.982676 10.326568 10.833255 7.060549 8.936078 39 H 9.384643 8.349597 9.759175 4.970025 8.039360 40 H 7.073597 7.171845 7.730706 2.701226 5.585701 41 H 3.358152 5.069564 4.986140 3.153177 4.414159 42 H 3.376682 6.966435 5.203430 6.903962 5.945640 43 H 2.129215 6.956004 3.776891 6.532769 4.528226 44 H 2.969383 5.152374 2.546139 3.532455 2.452461 45 H 4.131318 4.677431 3.708988 2.391558 3.254595 46 H 4.352972 7.437632 6.384536 2.558642 3.053945 47 H 4.501065 8.581890 6.690654 3.844829 2.509811 48 H 3.199774 7.601576 5.768419 3.657283 2.478302 36 37 38 39 40 36 H 0.000000 37 H 2.266494 0.000000 38 H 4.687851 2.450183 0.000000 39 H 6.302268 4.943056 4.290438 0.000000 40 H 4.766383 4.285162 4.942096 2.466783 0.000000 41 H 8.179006 8.846164 10.141868 7.359682 5.433489 42 H 10.992788 12.211357 13.901704 11.576818 9.474471 43 H 9.606768 11.093476 13.060341 11.493235 9.188464 44 H 5.523682 6.714023 8.682946 7.990048 5.784122 45 H 4.824692 5.494393 7.201982 6.325354 4.279399 46 H 5.801817 6.805592 8.361146 6.284886 3.967165 47 H 5.430310 6.940081 8.820098 7.494049 5.126225 48 H 6.718575 8.074003 9.858507 7.989531 5.623291 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653851 6.242861 4.712683 0.000000 45 H 4.477381 7.181872 6.118685 1.767529 0.000000 46 H 3.373984 6.437826 6.188005 4.650862 4.329036 47 H 4.722754 6.817264 6.074880 4.768523 4.904856 48 H 3.317558 5.104875 4.705935 4.427623 4.775496 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390041 0.0703934 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4043600573 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3645149108 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000024 0.000012 -0.000012 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 9. Iteration 1 A*A^-1 deviation from orthogonality is 3.50D-15 for 1366 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 9. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1365 9. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000101 0.000004423 0.000001461 2 9 0.000002470 0.000003613 0.000001580 3 9 -0.000001737 -0.000001427 -0.000000850 4 8 -0.000000927 -0.000000852 -0.000000361 5 7 0.000004061 -0.000000764 0.000000269 6 7 0.000003663 -0.000003070 -0.000000550 7 7 0.000005616 -0.000002373 0.000000037 8 7 -0.000001245 0.000000974 0.000000221 9 7 -0.000003363 -0.000006239 -0.000002777 10 6 0.000004831 -0.000003710 0.000000042 11 6 0.000004916 -0.000000475 0.000000761 12 6 0.000002378 0.000000349 0.000000568 13 6 0.000000505 0.000000575 0.000000142 14 6 -0.000000833 0.000002538 0.000000858 15 6 -0.000002957 0.000002858 0.000000421 16 6 -0.000000803 0.000002233 0.000000650 17 6 -0.000000414 0.000002761 0.000000888 18 6 -0.000000940 0.000001183 0.000000193 19 6 -0.000002637 -0.000005180 -0.000002113 20 6 -0.000001471 -0.000000416 -0.000000348 21 6 -0.000000966 -0.000000427 -0.000000347 22 6 -0.000001476 -0.000001854 -0.000000970 23 6 -0.000002465 -0.000003443 -0.000001693 24 6 -0.000002905 -0.000003567 -0.000001741 25 6 -0.000002468 -0.000002054 -0.000001107 26 6 0.000000290 0.000001002 0.000000263 27 6 -0.000000740 -0.000000364 -0.000000276 28 6 -0.000000709 -0.000000309 -0.000000011 29 6 0.000000334 0.000001313 0.000000365 30 6 0.000001318 0.000002533 0.000001084 31 6 0.000001228 0.000002166 0.000001136 32 1 0.000005194 -0.000005136 -0.000000871 33 1 0.000005406 0.000000725 0.000001285 34 1 -0.000000995 -0.000000947 -0.000000473 35 1 -0.000000024 0.000003838 0.000001272 36 1 -0.000000148 0.000003505 0.000001184 37 1 -0.000000182 0.000000808 0.000000252 38 1 -0.000001022 -0.000001855 -0.000000780 39 1 -0.000003664 -0.000004780 -0.000002284 40 1 -0.000002839 -0.000002079 -0.000001238 41 1 -0.000001633 -0.000001454 -0.000000863 42 1 0.000000266 0.000001352 0.000000467 43 1 0.000002186 0.000003643 0.000001616 44 1 0.000003085 0.000001825 0.000001186 45 1 0.000002443 0.000000033 0.000000446 46 1 -0.000003826 0.000001517 -0.000000158 47 1 -0.000003784 0.000004042 0.000000717 48 1 -0.000003120 0.000002966 0.000000450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006239 RMS 0.000002237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000060 Search for a local minimum. Step number 158 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 DE= 5.91D-12 DEPred=-2.29D-11 R=-2.59D-01 Trust test=-2.59D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-5.63122167D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052726D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002496 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 -0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65389 -0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 -0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 -0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 -0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 -0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05306 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 -0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 -0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 -0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85596 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 0.000146 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.684404D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901842 8.101465 6.704197 2 9 0 -1.704617 11.027368 3.033253 3 9 0 2.317917 9.179444 -0.077779 4 8 0 1.178728 8.316894 4.486443 5 7 0 1.080403 11.284852 4.982748 6 7 0 2.362997 11.070271 5.339841 7 7 0 2.165367 13.019812 4.214707 8 7 0 -0.479053 7.325824 6.511560 9 7 0 3.573588 4.012785 12.031508 10 6 0 2.969504 12.137805 4.858339 11 6 0 0.983824 12.443673 4.310774 12 6 0 0.046634 10.313037 5.239234 13 6 0 0.063802 9.133615 4.237087 14 6 0 -1.256564 8.316970 4.394167 15 6 0 -1.258393 7.086943 3.485864 16 6 0 -1.425893 7.893475 5.822665 17 6 0 -2.170086 7.374649 8.070924 18 6 0 -0.876434 7.028208 7.795198 19 6 0 2.818876 4.523998 11.315298 20 6 0 0.069648 6.386335 8.713030 21 6 0 -0.206001 6.278577 10.080086 22 6 0 0.689032 5.667140 10.935963 23 6 0 1.889059 5.153223 10.434092 24 6 0 2.177864 5.258791 9.071001 25 6 0 1.273034 5.869949 8.223223 26 6 0 0.190199 9.631056 2.809688 27 6 0 1.219914 9.176780 1.992219 28 6 0 1.314257 9.633883 0.690918 29 6 0 0.417204 10.536744 0.151826 30 6 0 -0.612055 11.000295 0.959356 31 6 0 -0.703509 10.541403 2.257956 32 1 0 4.029057 12.287938 4.982839 33 1 0 0.047244 12.817224 3.931593 34 1 0 1.001547 7.861349 5.326686 35 1 0 -2.084777 8.971395 4.123437 36 1 0 -2.727160 7.231281 8.980367 37 1 0 -1.121346 6.686759 10.484310 38 1 0 0.469741 5.590315 11.990847 39 1 0 3.104883 4.860982 8.684496 40 1 0 1.490028 5.946614 7.168360 41 1 0 1.939320 8.473073 2.378986 42 1 0 0.526707 10.869016 -0.869539 43 1 0 -1.338835 11.711836 0.596629 44 1 0 -0.907926 10.830783 5.206136 45 1 0 0.197140 9.919334 6.241629 46 1 0 -0.406018 6.452275 3.720468 47 1 0 -2.172334 6.512837 3.626469 48 1 0 -1.194032 7.384740 2.440857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844593 0.000000 3 F 8.625724 5.410557 0.000000 4 O 4.649289 4.215698 4.782663 0.000000 5 N 5.381042 3.409276 5.618995 3.010774 0.000000 6 N 6.196273 4.676288 5.738280 3.116386 1.348558 7 N 7.487609 4.510259 5.761695 4.812975 2.185662 8 N 2.551202 5.225137 7.394480 2.798492 4.521402 9 N 9.328919 12.571094 13.225199 9.010478 10.429954 10 C 7.360158 5.139204 5.791522 4.236100 2.076466 11 C 6.299336 3.296315 5.629777 4.135112 1.343035 12 C 3.966192 2.905770 5.891891 2.415143 1.441834 13 C 3.993371 2.857066 4.868387 1.404375 2.493453 14 C 2.844226 3.065795 5.789566 2.437039 3.823109 15 C 3.753378 3.991357 5.465172 2.907490 5.033197 16 C 1.731700 4.204734 7.105284 2.957840 4.299816 17 C 1.712212 6.239963 9.476329 4.995086 5.949134 18 C 2.538591 6.273379 8.764442 4.102714 5.464257 19 C 8.172339 11.460719 12.317724 7.981817 9.425106 20 C 3.975781 7.546328 9.493918 4.777149 6.239560 21 C 4.689041 8.628715 10.861280 6.112369 7.259510 22 C 6.060376 9.844512 11.674418 6.989800 8.194671 23 C 6.749591 10.109031 11.264715 6.774062 8.244268 24 C 6.283786 9.208938 9.954461 5.600754 7.364214 25 C 4.971588 7.899441 8.997286 4.467657 6.313395 26 C 5.202649 2.364317 3.615053 2.348556 2.872227 27 C 6.352000 3.614043 2.343183 2.638608 3.661515 28 C 7.502221 4.067178 1.343407 4.019806 4.604366 29 C 7.738230 3.611850 2.346847 4.929153 4.933284 30 C 6.830046 2.344243 3.602206 4.779946 4.374136 31 C 5.527660 1.356269 4.054578 3.668434 3.340591 32 H 8.278103 6.185866 6.180663 4.913245 3.114602 33 H 6.214726 2.660755 5.870644 4.673444 2.126148 34 H 4.146280 4.754665 5.716506 0.972072 3.441640 35 H 2.843360 2.357975 6.089106 3.348224 4.013584 36 H 2.443089 7.129097 10.549793 6.052261 6.849082 37 H 4.411442 8.642878 11.384188 6.627374 7.500490 38 H 6.754414 10.701769 12.725931 8.015795 9.050642 39 H 7.106551 9.648428 9.800300 5.768627 7.685543 40 H 4.913996 7.288274 7.977664 3.592745 5.782861 41 H 6.502491 4.497862 2.584180 2.245945 3.927266 42 H 8.762177 4.498407 2.586498 5.968668 5.893111 43 H 7.264995 2.557231 4.498852 5.744075 5.027232 44 H 3.697169 2.322667 6.407241 3.345403 2.051715 45 H 3.622472 3.890771 6.706717 2.571382 2.056594 46 H 4.225116 4.805216 5.411464 2.564164 5.211198 47 H 3.539538 4.577298 6.402702 3.901767 5.932277 48 H 4.648266 3.725637 4.679559 3.268535 5.181229 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844694 6.685057 0.000000 9 N 9.800614 12.008829 7.607230 0.000000 10 C 1.318834 1.356036 6.146613 10.855193 0.000000 11 C 2.201666 1.318032 5.759848 11.721624 2.082381 12 C 2.439070 3.586824 3.289165 9.913000 3.466702 13 C 3.202031 4.418099 2.955678 9.964662 4.225425 14 C 4.645018 5.818809 2.463787 10.009263 5.716108 15 C 5.693733 6.888561 3.133572 10.287201 6.728299 16 C 4.967981 6.462353 1.301272 8.865906 6.185772 17 C 6.454865 8.095333 2.300780 7.744556 7.708680 18 C 5.732448 7.613920 1.376304 6.844106 7.037354 19 C 8.875111 11.091632 6.465482 1.159261 9.984240 20 C 6.211048 8.284320 2.455643 5.378069 7.506478 21 C 7.213182 9.245014 3.729029 4.819456 8.466464 22 C 7.956919 10.070582 4.867339 3.501110 9.165564 23 C 7.822242 10.031965 5.070938 2.586498 9.002265 24 C 6.908627 9.155172 4.228779 3.502167 8.105186 25 C 6.045267 8.245301 2.849416 4.821269 7.313444 26 C 3.632363 4.166417 4.412012 11.316105 4.266767 27 C 4.012296 4.538968 5.170781 11.532300 4.476984 28 C 4.977505 4.960443 6.513292 12.857305 5.135842 29 C 5.566530 5.072346 7.180494 13.915876 5.588282 30 C 5.295704 4.731790 6.659309 13.745451 5.415124 31 C 4.379632 4.266361 5.336991 12.507546 4.775093 32 H 2.094259 2.144530 6.876236 10.879767 1.077355 33 H 3.224549 2.146541 6.090049 12.472444 3.140075 34 H 3.485814 5.403768 1.970505 8.147482 4.730780 35 H 5.066321 5.870411 3.315024 10.915241 6.009325 36 H 7.341728 8.952955 3.340348 7.705037 8.574209 37 H 7.604038 9.498313 4.074762 5.620174 8.837449 38 H 8.823277 10.887650 5.825357 3.481971 9.999555 39 H 7.091712 9.350305 4.862273 3.484481 8.222527 40 H 5.509757 7.694821 2.492166 5.633038 6.771698 41 H 3.961263 4.908544 4.923706 10.758075 4.542988 42 H 6.478338 5.758532 8.249023 14.924087 6.354972 43 H 6.050886 5.203914 7.413685 14.634334 6.074982 44 H 3.282403 3.901270 3.764678 10.637423 4.106548 45 H 2.613200 4.194675 2.693769 8.933667 3.810657 46 H 5.622783 7.070277 2.925511 9.532143 6.709258 47 H 6.653951 7.842346 3.442658 10.483823 7.719861 48 H 5.885550 6.796038 4.133435 11.228573 6.765418 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436329 1.547783 0.000000 14 C 4.696378 2.529180 1.560433 0.000000 15 C 5.865371 3.896805 2.549785 1.529047 0.000000 16 C 5.366270 2.891887 2.504236 1.499542 2.477739 17 C 7.055556 4.643968 4.773104 3.903977 4.683667 18 C 6.702912 4.263228 4.239922 3.656832 4.326627 19 C 10.730891 8.838374 8.884822 8.882449 9.191999 20 C 7.543667 5.242784 5.251823 4.913122 5.438548 21 C 8.526960 6.306706 6.508815 6.130938 6.726422 22 C 9.481636 7.379008 7.568507 7.321341 7.830215 23 C 9.563741 7.550150 7.588014 7.508991 7.869155 24 C 8.701036 6.691038 6.546010 6.559004 6.807625 25 C 7.655373 5.490836 5.291790 5.200812 5.507428 26 C 3.285409 2.527529 1.516868 2.516052 3.004687 27 C 4.012982 3.634663 2.525448 3.555498 3.569370 28 C 4.594286 4.770252 3.793312 4.696534 4.573528 29 C 4.610237 5.105789 4.333938 5.072115 5.081787 30 C 3.982735 4.384467 3.832074 4.406081 4.702693 31 C 3.267994 3.082675 2.547075 3.133268 3.707958 32 H 3.122399 4.452602 5.121440 6.637237 7.566268 33 H 1.077265 2.825045 3.696293 4.708097 5.894022 34 H 4.693622 2.632543 1.919701 2.485206 3.015901 35 H 4.637684 2.754618 2.157689 1.089726 2.154199 36 H 7.921207 5.584553 5.822976 4.937064 5.689259 37 H 8.699790 6.482661 6.813184 6.306007 7.011218 38 H 10.306130 8.250297 8.534668 8.253746 8.806877 39 H 9.006971 7.137760 6.876265 7.026592 7.142748 40 H 7.115745 4.987040 4.558888 4.567112 4.734443 41 H 4.517792 3.892140 2.721474 3.781401 3.656761 42 H 5.433612 6.152779 5.413273 6.115520 6.038227 43 H 4.441306 5.042811 4.676275 5.094426 5.453786 44 H 2.642310 1.086435 2.182589 2.664601 4.135034 45 H 3.274044 1.087406 2.157157 2.844986 4.211325 46 H 6.178751 4.173371 2.770777 2.157402 1.088295 47 H 6.753104 4.686827 3.498804 2.163998 1.088418 48 H 5.816567 4.236165 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598630 5.684847 0.000000 20 C 3.586408 2.530903 1.466113 4.218809 0.000000 21 C 4.713986 3.015914 2.496426 3.708662 1.398727 22 C 5.964502 4.393016 3.763986 2.446815 2.417087 23 C 6.305803 5.195764 4.257615 1.427237 2.791573 24 C 5.520898 4.937781 3.753298 2.446975 2.417452 25 C 4.140235 3.760637 2.478907 3.709736 1.398107 26 C 3.835227 6.192166 5.724319 10.263400 6.737373 27 C 4.829025 7.189606 6.533422 10.541578 7.367428 28 C 6.072254 8.468133 7.877783 11.884959 8.743564 29 C 6.522445 8.910949 8.509080 12.905202 9.520551 30 C 5.828073 8.133090 7.910506 12.686971 9.048359 31 C 4.498945 6.780101 6.559991 11.430302 7.715591 32 H 7.055005 8.491528 7.722562 10.091745 8.026217 33 H 5.476275 7.188340 7.020921 11.444590 8.013675 34 H 2.477800 4.222200 3.211617 7.092536 3.809386 35 H 2.117408 4.259053 4.326419 9.774867 5.691085 36 H 3.478919 1.076091 2.207046 6.598469 2.933860 37 H 4.824920 2.719831 2.721745 4.570932 2.155494 38 H 6.851602 5.051567 4.634997 2.666802 3.396735 39 H 6.157437 5.875397 4.619373 2.667673 3.397083 40 H 3.755498 4.031172 2.676362 4.581131 2.144025 41 H 4.849692 7.105766 6.273074 9.809510 6.926057 42 H 7.579715 9.970715 9.581141 13.927797 10.589096 43 H 6.472936 8.681431 8.600556 13.558814 9.809217 44 H 3.045682 4.663145 4.600414 9.538682 5.745179 45 H 2.629424 3.927531 3.453222 7.856542 4.313485 46 H 2.745256 4.784263 4.142030 8.473466 5.015604 47 H 2.699372 4.527240 4.395823 9.380071 5.560178 48 H 3.427709 5.714056 5.375588 10.151008 6.475635 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015907 9.055263 9.003813 7.891232 6.680181 27 C 8.708984 9.622368 9.375607 8.147236 7.054315 28 C 10.085918 11.003949 10.739468 9.492789 8.420482 29 C 10.820846 11.835731 11.699301 10.512297 9.362631 30 C 10.278483 11.387188 11.411155 10.322175 9.090532 31 C 8.922159 10.050145 10.129319 9.089878 7.830301 32 H 8.945952 9.509490 9.230380 8.339597 7.699762 33 H 8.978975 10.029795 10.218204 9.385253 8.257438 34 H 5.153460 6.031268 5.848694 4.709238 3.525521 35 H 6.801672 8.063661 8.378197 7.512119 6.140204 36 H 2.910888 4.235712 5.266984 5.287551 4.292789 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399314 2.150517 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290064 9.091663 8.712558 7.427757 6.432363 42 H 11.895514 12.901772 12.739638 11.533224 10.403172 43 H 10.988155 12.147115 12.256035 11.217127 9.955623 44 H 6.706017 7.876827 8.209102 7.450260 6.202360 45 H 5.305787 6.352942 6.569258 5.800799 4.634843 46 H 6.365133 7.340227 7.213020 6.060450 4.840777 47 H 6.750593 7.895018 8.042835 7.080945 5.780485 48 H 7.781877 8.869210 8.853074 7.736158 6.466588 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380329 32 H 5.149606 5.149214 5.730161 6.280991 6.275856 33 H 3.380943 4.288258 4.716032 4.429909 3.545434 34 H 3.182048 3.591200 4.972928 5.854773 5.615182 35 H 2.708616 3.937671 4.875911 4.948122 4.036923 36 H 7.235134 8.258242 9.529979 9.937617 9.111297 37 H 8.323993 9.154087 10.513241 11.133272 10.468559 38 H 10.034909 10.648852 12.031295 12.830913 12.334178 39 H 8.109399 8.183263 9.480729 10.594543 10.544410 40 H 5.853434 6.107322 7.455475 8.452928 8.277088 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371301 2.159251 1.079847 44 H 2.896236 4.194364 5.172800 5.233400 4.260447 45 H 3.444034 4.433390 5.669200 6.124975 5.452127 46 H 3.360006 3.612952 4.718066 5.485962 5.324535 47 H 3.996496 4.612451 5.524011 5.913601 5.448416 48 H 2.664220 3.039707 3.796373 4.215551 3.950415 31 32 33 34 35 31 C 0.000000 32 H 5.733459 0.000000 33 H 2.923021 4.152120 0.000000 34 H 4.416674 5.373894 5.236189 0.000000 35 H 2.802292 7.008352 4.401445 3.493624 0.000000 36 H 7.761628 9.337905 8.024350 5.258290 5.199079 37 H 9.094271 9.389677 9.049105 5.699774 6.827040 38 H 10.982666 10.326619 10.833203 7.060556 8.936073 39 H 9.384639 8.349612 9.759151 4.970021 8.039361 40 H 7.073596 7.171859 7.730691 2.701220 5.585705 41 H 3.358151 5.069542 4.986200 3.153183 4.414157 42 H 3.376682 6.966357 5.203486 6.903965 5.945638 43 H 2.129216 6.955933 3.776914 6.532770 4.528224 44 H 2.969393 5.152375 2.546126 3.532444 2.452456 45 H 4.131319 4.677438 3.708977 2.391546 3.254608 46 H 4.352977 7.437636 6.384559 2.558645 3.053945 47 H 4.501068 8.581886 6.690659 3.844833 2.509811 48 H 3.199779 7.601558 5.768444 3.657285 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266493 0.000000 38 H 4.687849 2.450183 0.000000 39 H 6.302268 4.943056 4.290438 0.000000 40 H 4.766384 4.285162 4.942096 2.466783 0.000000 41 H 8.179016 8.846179 10.141885 7.359701 5.433504 42 H 10.992788 12.211357 13.901707 11.576832 9.474484 43 H 9.606762 11.093464 13.060328 11.493233 9.188466 44 H 5.523662 6.713986 8.682901 7.990003 5.784084 45 H 4.824711 5.494387 7.201959 6.325305 4.279357 46 H 5.801817 6.805603 8.361166 6.284919 3.967196 47 H 5.430305 6.940087 8.820114 7.494083 5.126256 48 H 6.718572 8.074007 9.858519 7.989559 5.623315 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653857 6.242872 4.712694 0.000000 45 H 4.477374 7.181868 6.118685 1.767529 0.000000 46 H 3.373989 6.437836 6.188012 4.650855 4.329035 47 H 4.722757 6.817272 6.074886 4.768514 4.904863 48 H 3.317557 5.104884 4.705943 4.427622 4.775499 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390046 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4046937413 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3648485880 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000025 -0.000008 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 3.63D-15 for 1365 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 1304 830. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000100 0.000004183 0.000001466 2 9 0.000002336 0.000003477 0.000001683 3 9 -0.000001773 -0.000001434 -0.000000768 4 8 -0.000000620 -0.000001052 -0.000000583 5 7 0.000003382 -0.000001176 0.000000390 6 7 0.000003493 -0.000002629 -0.000000071 7 7 0.000006056 -0.000002213 0.000000550 8 7 -0.000001181 0.000000808 -0.000000006 9 7 -0.000003164 -0.000006359 -0.000002708 10 6 0.000004951 -0.000003545 -0.000000846 11 6 0.000005178 -0.000000807 0.000000543 12 6 0.000002482 0.000000566 0.000000605 13 6 0.000000073 0.000000814 0.000000412 14 6 -0.000000796 0.000002554 0.000000604 15 6 -0.000003069 0.000002737 0.000000410 16 6 -0.000000626 0.000002642 0.000000748 17 6 -0.000000316 0.000003085 0.000000977 18 6 -0.000001058 0.000001090 0.000000229 19 6 -0.000003042 -0.000004963 -0.000002286 20 6 -0.000001478 -0.000000483 -0.000000480 21 6 -0.000000952 -0.000000386 -0.000000278 22 6 -0.000001388 -0.000001932 -0.000000851 23 6 -0.000002344 -0.000003523 -0.000001564 24 6 -0.000002917 -0.000003540 -0.000001731 25 6 -0.000002448 -0.000002039 -0.000001156 26 6 0.000000286 0.000000778 0.000000441 27 6 -0.000000770 -0.000000400 -0.000000239 28 6 -0.000000775 -0.000000080 -0.000000325 29 6 0.000000278 0.000001159 0.000000536 30 6 0.000001373 0.000002473 0.000001113 31 6 0.000001420 0.000002404 0.000000946 32 1 0.000005102 -0.000005185 -0.000000821 33 1 0.000005400 0.000000862 0.000001193 34 1 -0.000001035 -0.000000906 -0.000000514 35 1 -0.000000011 0.000003773 0.000001314 36 1 -0.000000116 0.000003476 0.000001139 37 1 -0.000000174 0.000000796 0.000000236 38 1 -0.000001007 -0.000001860 -0.000000837 39 1 -0.000003666 -0.000004794 -0.000002287 40 1 -0.000002863 -0.000002096 -0.000001210 41 1 -0.000001523 -0.000001559 -0.000000739 42 1 0.000000270 0.000001324 0.000000535 43 1 0.000002187 0.000003628 0.000001638 44 1 0.000003254 0.000001880 0.000001194 45 1 0.000002331 -0.000000045 0.000000405 46 1 -0.000003796 0.000001491 -0.000000172 47 1 -0.000003758 0.000004062 0.000000705 48 1 -0.000003087 0.000002945 0.000000458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006359 RMS 0.000002237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000061 Search for a local minimum. Step number 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= 6.09D-11 DEPred=-1.68D-11 R=-3.62D+00 Trust test=-3.62D+00 RLast= 9.98D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-6.56006570D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052724D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002766 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 -0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65389 R6 1.83695 -0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 -0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 -0.00000 0.00000 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R35 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 -0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 -0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 -0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 -0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 -0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 -0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 -0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 -0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85595 -0.00000 0.00000 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3.13375 D102 -0.01043 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D103 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D104 3.13706 -0.00000 0.00000 0.00000 0.00000 3.13706 D105 0.02911 -0.00000 0.00000 0.00000 0.00000 0.02911 D106 -3.13400 0.00000 0.00000 0.00000 0.00000 -3.13400 D107 -3.11849 -0.00000 0.00000 -0.00000 -0.00000 -3.11849 D108 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D109 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D110 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D111 0.00276 0.00000 0.00000 -0.00000 -0.00000 0.00276 D112 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D113 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13831 D114 -0.00169 0.00000 0.00000 -0.00000 -0.00000 -0.00169 D115 0.00455 0.00000 0.00000 0.00000 0.00000 0.00455 D116 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D117 -0.00481 -0.00000 0.00000 -0.00000 -0.00000 -0.00481 D118 3.13356 0.00000 0.00000 0.00000 0.00000 3.13356 D119 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12212 0.00000 0.00000 0.00000 0.00000 3.12212 D122 0.00185 -0.00000 0.00000 -0.00000 -0.00000 0.00185 D123 -0.01631 0.00000 0.00000 0.00000 0.00000 -0.01631 D124 -3.13658 -0.00000 0.00000 -0.00000 -0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.094382D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901837 8.101486 6.704210 2 9 0 -1.704636 11.027359 3.033230 3 9 0 2.317926 9.179431 -0.077765 4 8 0 1.178726 8.316924 4.486459 5 7 0 1.080391 11.284869 4.982752 6 7 0 2.362971 11.070297 5.339904 7 7 0 2.165391 13.019801 4.214698 8 7 0 -0.479053 7.325831 6.511563 9 7 0 3.573591 4.012746 12.031478 10 6 0 2.969500 12.137812 4.858388 11 6 0 0.983842 12.443668 4.310736 12 6 0 0.046612 10.313063 5.239227 13 6 0 0.063794 9.133632 4.237091 14 6 0 -1.256566 8.316977 4.394172 15 6 0 -1.258382 7.086944 3.485877 16 6 0 -1.425893 7.893487 5.822672 17 6 0 -2.170077 7.374670 8.070935 18 6 0 -0.876429 7.028219 7.795203 19 6 0 2.818878 4.523969 11.315277 20 6 0 0.069652 6.386336 8.713029 21 6 0 -0.205992 6.278573 10.080085 22 6 0 0.689040 5.667125 10.935956 23 6 0 1.889062 5.153204 10.434078 24 6 0 2.177864 5.258779 9.070986 25 6 0 1.273034 5.869947 8.223215 26 6 0 0.190193 9.631060 2.809689 27 6 0 1.219914 9.176783 1.992228 28 6 0 1.314259 9.633871 0.690922 29 6 0 0.417201 10.536719 0.151817 30 6 0 -0.612065 11.000271 0.959338 31 6 0 -0.703520 10.541394 2.257942 32 1 0 4.029049 12.287946 4.982926 33 1 0 0.047279 12.817210 3.931506 34 1 0 1.001543 7.861376 5.326701 35 1 0 -2.084784 8.971393 4.123437 36 1 0 -2.727148 7.231306 8.980381 37 1 0 -1.121334 6.686757 10.484315 38 1 0 0.469751 5.590295 11.990840 39 1 0 3.104879 4.860967 8.684476 40 1 0 1.490025 5.946616 7.168352 41 1 0 1.939324 8.473085 2.379006 42 1 0 0.526705 10.868979 -0.869551 43 1 0 -1.338849 11.711802 0.596600 44 1 0 -0.907945 10.830814 5.206107 45 1 0 0.197097 9.919368 6.241629 46 1 0 -0.406001 6.452286 3.720487 47 1 0 -2.172318 6.512831 3.626484 48 1 0 -1.194021 7.384735 2.440868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844597 0.000000 3 F 8.625721 5.410557 0.000000 4 O 4.649283 4.215697 4.782659 0.000000 5 N 5.381030 3.409300 5.619003 3.010759 0.000000 6 N 6.196239 4.676325 5.738340 3.116387 1.348558 7 N 7.487609 4.510299 5.761679 4.812942 2.185662 8 N 2.551202 5.225147 7.394469 2.798490 4.521406 9 N 9.328920 12.571116 13.225169 9.010474 10.429974 10 C 7.360135 5.139247 5.791561 4.236082 2.076466 11 C 6.299346 3.296342 5.629739 4.135078 1.343035 12 C 3.966182 2.905772 5.891893 2.415143 1.441834 13 C 3.993365 2.857066 4.868387 1.404376 2.493452 14 C 2.844227 3.065795 5.789563 2.437040 3.823111 15 C 3.753387 3.991353 5.465164 2.907493 5.033197 16 C 1.731700 4.204739 7.105278 2.957837 4.299813 17 C 1.712212 6.239972 9.476321 4.995078 5.949124 18 C 2.538591 6.273391 8.764430 4.102708 5.464256 19 C 8.172340 11.460740 12.317698 7.981814 9.425125 20 C 3.975781 7.546344 9.493902 4.777145 6.239566 21 C 4.689043 8.628735 10.861264 6.112363 7.259517 22 C 6.060377 9.844534 11.674399 6.989795 8.194683 23 C 6.749592 10.109051 11.264692 6.774059 8.244284 24 C 6.283786 9.208953 9.954435 5.600752 7.364229 25 C 4.971588 7.899453 8.997264 4.467655 6.313406 26 C 5.202647 2.364317 3.615052 2.348555 2.872237 27 C 6.351997 3.614043 2.343183 2.638605 3.661520 28 C 7.502220 4.067178 1.343407 4.019803 4.604377 29 C 7.738231 3.611850 2.346847 4.929151 4.933303 30 C 6.830049 2.344242 3.602206 4.779944 4.374159 31 C 5.527662 1.356269 4.054578 3.668433 3.340611 32 H 8.278070 6.185914 6.180729 4.913231 3.114602 33 H 6.214758 2.660766 5.870564 4.673405 2.126149 34 H 4.146270 4.754667 5.716501 0.972072 3.441630 35 H 2.843362 2.357977 6.089107 3.348225 4.013593 36 H 2.443089 7.129106 10.549785 6.052252 6.849070 37 H 4.411445 8.642901 11.384176 6.627368 7.500495 38 H 6.754417 10.701794 12.725913 8.015790 9.050655 39 H 7.106550 9.648440 9.800270 5.768627 7.685559 40 H 4.913994 7.288281 7.977639 3.592745 5.782871 41 H 6.502485 4.497862 2.584180 2.245941 3.927262 42 H 8.762179 4.498407 2.586498 5.968665 5.893131 43 H 7.264999 2.557231 4.498852 5.744074 5.027258 44 H 3.697181 2.322658 6.407231 3.345405 2.051715 45 H 3.622439 3.890765 6.706725 2.571390 2.056593 46 H 4.225123 4.805212 5.411452 2.564167 5.211194 47 H 3.539551 4.577296 6.402695 3.901769 5.932278 48 H 4.648274 3.725631 4.679553 3.268539 5.181233 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844679 6.685055 0.000000 9 N 9.800602 12.008835 7.607229 0.000000 10 C 1.318834 1.356036 6.146599 10.855176 0.000000 11 C 2.201665 1.318032 5.759857 11.721651 2.082380 12 C 2.439069 3.586825 3.289182 9.913035 3.466702 13 C 3.202044 4.418090 2.955681 9.964669 4.225428 14 C 4.645022 5.818810 2.463786 10.009259 5.716111 15 C 5.693744 6.888556 3.133560 10.287175 6.728302 16 C 4.967965 6.462351 1.301272 8.865905 6.185759 17 C 6.454821 8.095329 2.300780 7.744557 7.708647 18 C 5.732417 7.613918 1.376304 6.844106 7.037329 19 C 8.875097 11.091638 6.465481 1.159261 9.984223 20 C 6.211020 8.284320 2.455642 5.378069 7.506454 21 C 7.213149 9.245019 3.729030 4.819456 8.466437 22 C 7.956890 10.070588 4.867340 3.501111 9.165540 23 C 7.822224 10.031969 5.070937 2.586498 9.002245 24 C 6.908617 9.155171 4.228777 3.502166 8.105169 25 C 6.045253 8.245297 2.849414 4.821269 7.313426 26 C 3.632404 4.166416 4.412011 11.316105 4.266794 27 C 4.012345 4.538952 5.170774 11.532286 4.477011 28 C 4.977565 4.960438 6.513285 12.857288 5.135885 29 C 5.566594 5.072363 7.180490 13.915867 5.588340 30 C 5.295763 4.731822 6.659310 13.745455 5.415183 31 C 4.379680 4.266385 5.336995 12.507555 4.775139 32 H 2.094258 2.144530 6.876213 10.879727 1.077355 33 H 3.224549 2.146541 6.090071 12.472490 3.140075 34 H 3.485805 5.403743 1.970501 8.147480 4.730759 35 H 5.066332 5.870427 3.315025 10.915242 6.009339 36 H 7.341678 8.952952 3.340348 7.705039 8.574172 37 H 7.603997 9.498321 4.074764 5.620175 8.837420 38 H 8.823245 10.887660 5.825358 3.481973 9.999530 39 H 7.091711 9.350301 4.862271 3.484479 8.222515 40 H 5.509752 7.694812 2.492163 5.633037 6.771683 41 H 3.961301 4.908513 4.923695 10.758052 4.542998 42 H 6.478406 5.758552 8.249018 14.924075 6.355036 43 H 6.050945 5.203959 7.413689 14.634342 6.075047 44 H 3.282400 3.901276 3.764713 10.637477 4.106549 45 H 2.613189 4.194677 2.693785 8.933714 3.810652 46 H 5.622789 7.070259 2.925496 9.532109 6.709251 47 H 6.653957 7.842344 3.442643 10.483789 7.719864 48 H 5.885573 6.796035 4.133425 11.228546 6.765432 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436314 1.547783 0.000000 14 C 4.696378 2.529180 1.560433 0.000000 15 C 5.865361 3.896806 2.549785 1.529047 0.000000 16 C 5.366275 2.891889 2.504234 1.499542 2.477738 17 C 7.055568 4.643968 4.773101 3.903977 4.683667 18 C 6.702925 4.263241 4.239923 3.656831 4.326619 19 C 10.730917 8.838408 8.884830 8.882446 9.191974 20 C 7.543685 5.242806 5.251827 4.913120 5.438534 21 C 8.526986 6.306729 6.508820 6.130939 6.726409 22 C 9.481665 7.379036 7.568513 7.321341 7.830199 23 C 9.563765 7.550182 7.588021 7.508988 7.869133 24 C 8.701051 6.691069 6.546016 6.558999 6.807600 25 C 7.655386 5.490863 5.291794 5.200808 5.507406 26 C 3.285390 2.527529 1.516868 2.516051 3.004684 27 C 4.012948 3.634663 2.525448 3.555496 3.569365 28 C 4.594256 4.770253 3.793312 4.696532 4.573521 29 C 4.610222 5.105791 4.333937 5.072112 5.081779 30 C 3.982736 4.384469 3.832074 4.406079 4.702686 31 C 3.267997 3.082676 2.547075 3.133268 3.707953 32 H 3.122398 4.452602 5.121447 6.637240 7.566275 33 H 1.077265 2.825046 3.696269 4.708096 5.894004 34 H 4.693601 2.632549 1.919702 2.485204 3.015898 35 H 4.637698 2.754617 2.157689 1.089726 2.154199 36 H 7.921221 5.584550 5.822972 4.937064 5.689261 37 H 8.699820 6.482680 6.813189 6.306009 7.011211 38 H 10.306163 8.250325 8.534674 8.253747 8.806861 39 H 9.006983 7.137793 6.876271 7.026586 7.142720 40 H 7.115748 4.987066 4.558892 4.567105 4.734418 41 H 4.517749 3.892139 2.721473 3.781399 3.656757 42 H 5.433599 6.152781 5.413272 6.115518 6.038218 43 H 4.441321 5.042813 4.676274 5.094425 5.453779 44 H 2.642319 1.086435 2.182589 2.664611 4.135041 45 H 3.274050 1.087406 2.157156 2.844977 4.211320 46 H 6.178731 4.173372 2.770777 2.157402 1.088295 47 H 6.753101 4.686828 3.498804 2.163998 1.088418 48 H 5.816554 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598630 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713987 3.015915 2.496426 3.708662 1.398727 22 C 5.964503 4.393017 3.763987 2.446815 2.417087 23 C 6.305803 5.195765 4.257615 1.427237 2.791573 24 C 5.520896 4.937782 3.753298 2.446975 2.417452 25 C 4.140233 3.760637 2.478907 3.709735 1.398107 26 C 3.835226 6.192163 5.724318 10.263401 6.737372 27 C 4.829020 7.189599 6.533414 10.541565 7.367419 28 C 6.072250 8.468128 7.877775 11.884944 8.743554 29 C 6.522442 8.910948 8.509077 12.905194 9.520547 30 C 5.828073 8.133093 7.910508 12.686975 9.048362 31 C 4.498947 6.780104 6.559996 11.430310 7.715597 32 H 7.054986 8.491481 7.722522 10.091706 8.026175 33 H 5.476293 7.188378 7.020955 11.444635 8.013713 34 H 2.477794 4.222189 3.211609 7.092534 3.809381 35 H 2.117408 4.259055 4.326421 9.774868 5.691087 36 H 3.478919 1.076091 2.207046 6.598470 2.933860 37 H 4.824922 2.719833 2.721746 4.570932 2.155494 38 H 6.851603 5.051568 4.634997 2.666802 3.396735 39 H 6.157434 5.875398 4.619372 2.667672 3.397083 40 H 3.755494 4.031171 2.676362 4.581131 2.144024 41 H 4.849686 7.105755 6.273061 9.809488 6.926041 42 H 7.579712 9.970714 9.581137 13.927787 10.589090 43 H 6.472938 8.681437 8.600562 13.558823 9.809224 44 H 3.045703 4.663169 4.600450 9.538735 5.745222 45 H 2.629413 3.927513 3.453229 7.856587 4.313510 46 H 2.745254 4.784262 4.142018 8.473434 5.015583 47 H 2.699371 4.527242 4.395812 9.380040 5.560159 48 H 3.427709 5.714057 5.375581 10.150984 6.475621 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404398 1.382375 0.000000 26 C 8.015909 9.055266 9.003814 7.891231 6.680178 27 C 8.708976 9.622358 9.375595 8.147222 7.054302 28 C 10.085910 11.003939 10.739454 9.492772 8.420467 29 C 10.820845 11.835729 11.699295 10.512286 9.362621 30 C 10.278491 11.387195 11.411158 10.322174 9.090530 31 C 8.922169 10.050155 10.129327 9.089882 7.830304 32 H 8.945903 9.509442 9.230339 8.339563 7.699728 33 H 8.979028 10.029849 10.218248 9.385282 8.257463 34 H 5.153453 6.031263 5.848692 4.709238 3.525520 35 H 6.801677 8.063665 8.378199 7.512118 6.140203 36 H 2.910889 4.235713 5.266985 5.287552 4.292790 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150517 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290048 9.091645 8.712538 7.427736 6.432344 42 H 11.895513 12.901768 12.739629 11.533211 10.403160 43 H 10.988168 12.147128 12.256043 11.217130 9.955625 44 H 6.706065 7.876878 8.209153 7.450307 6.202404 45 H 5.305810 6.352974 6.569299 5.800844 4.634882 46 H 6.365114 7.340203 7.212991 6.060418 4.840748 47 H 6.750577 7.894996 8.042806 7.080913 5.780457 48 H 7.781866 8.869194 8.853053 7.736133 6.466566 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385749 1.380328 32 H 5.149643 5.149258 5.730227 6.281071 6.275931 33 H 3.380895 4.288191 4.715959 4.429845 3.545390 34 H 3.182046 3.591195 4.972924 5.854770 5.615180 35 H 2.708618 3.937673 4.875913 4.948124 4.036925 36 H 7.235132 8.258236 9.529975 9.937616 9.111301 37 H 8.323997 9.154082 10.513237 11.133275 10.468570 38 H 10.034913 10.648844 12.031286 12.830913 12.334189 39 H 8.109396 8.183247 9.480709 10.594528 10.544406 40 H 5.853429 6.107306 7.455457 8.452914 8.277081 41 H 2.141461 1.078118 2.141906 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896228 4.194356 5.172790 5.233388 4.260435 45 H 3.444036 4.433396 5.669207 6.124980 5.452128 46 H 3.360001 3.612944 4.718055 5.485951 5.324526 47 H 3.996494 4.612447 5.524005 5.913593 5.448410 48 H 2.664217 3.039704 3.796366 4.215542 3.950406 31 32 33 34 35 31 C 0.000000 32 H 5.733515 0.000000 33 H 2.922987 4.152119 0.000000 34 H 4.416674 5.373872 5.236170 0.000000 35 H 2.802295 7.008366 4.401458 3.493622 0.000000 36 H 7.761632 9.337850 8.024394 5.258279 5.199081 37 H 9.094284 9.389625 9.049167 5.699766 6.827048 38 H 10.982679 10.326567 10.833266 7.060550 8.936079 39 H 9.384641 8.349586 9.759172 4.970024 8.039359 40 H 7.073595 7.171834 7.730702 2.701222 5.585700 41 H 3.358152 5.069568 4.986132 3.153177 4.414159 42 H 3.376682 6.966446 5.203422 6.903961 5.945640 43 H 2.129215 6.956014 3.776887 6.532768 4.528227 44 H 2.969382 5.152374 2.546140 3.532456 2.452461 45 H 4.131318 4.677430 3.708989 2.391559 3.254593 46 H 4.352971 7.437632 6.384532 2.558640 3.053945 47 H 4.501065 8.581890 6.690653 3.844828 2.509811 48 H 3.199773 7.601579 5.768415 3.657283 2.478302 36 37 38 39 40 36 H 0.000000 37 H 2.266493 0.000000 38 H 4.687851 2.450183 0.000000 39 H 6.302269 4.943056 4.290438 0.000000 40 H 4.766384 4.285162 4.942096 2.466783 0.000000 41 H 8.179005 8.846165 10.141867 7.359678 5.433484 42 H 10.992788 12.211360 13.901706 11.576814 9.474468 43 H 9.606769 11.093481 13.060344 11.493233 9.188461 44 H 5.523685 6.714032 8.682954 7.990049 5.784121 45 H 4.824691 5.494399 7.201989 6.325355 4.279397 46 H 5.801817 6.805590 8.361143 6.284884 3.967164 47 H 5.430309 6.940077 8.820094 7.494047 5.126225 48 H 6.718574 8.074001 9.858505 7.989530 5.623290 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517984 0.000000 44 H 4.653851 6.242860 4.712682 0.000000 45 H 4.477382 7.181872 6.118685 1.767529 0.000000 46 H 3.373982 6.437824 6.188003 4.650862 4.329035 47 H 4.722753 6.817264 6.074880 4.768524 4.904855 48 H 3.317557 5.104874 4.705934 4.427623 4.775496 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390040 0.0703934 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4042929316 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3644477864 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000030 0.000008 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1015. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2383 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1015. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3328 2861. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000121 0.000004467 0.000001476 2 9 0.000002453 0.000003607 0.000001582 3 9 -0.000001756 -0.000001415 -0.000000829 4 8 -0.000000950 -0.000000837 -0.000000346 5 7 0.000004079 -0.000000718 0.000000269 6 7 0.000003738 -0.000003155 -0.000000653 7 7 0.000005590 -0.000002463 -0.000000097 8 7 -0.000001215 0.000000978 0.000000230 9 7 -0.000003352 -0.000006253 -0.000002756 10 6 0.000004772 -0.000003648 0.000000201 11 6 0.000004942 -0.000000344 0.000000839 12 6 0.000002370 0.000000328 0.000000591 13 6 0.000000560 0.000000551 0.000000164 14 6 -0.000000862 0.000002517 0.000000863 15 6 -0.000002954 0.000002833 0.000000407 16 6 -0.000000850 0.000002200 0.000000629 17 6 -0.000000423 0.000002725 0.000000868 18 6 -0.000000945 0.000001203 0.000000183 19 6 -0.000002654 -0.000005153 -0.000002142 20 6 -0.000001458 -0.000000413 -0.000000341 21 6 -0.000000966 -0.000000420 -0.000000354 22 6 -0.000001455 -0.000001862 -0.000000950 23 6 -0.000002478 -0.000003444 -0.000001693 24 6 -0.000002902 -0.000003583 -0.000001740 25 6 -0.000002469 -0.000002053 -0.000001102 26 6 0.000000285 0.000001008 0.000000271 27 6 -0.000000718 -0.000000363 -0.000000332 28 6 -0.000000702 -0.000000306 -0.000000038 29 6 0.000000305 0.000001316 0.000000407 30 6 0.000001351 0.000002526 0.000001029 31 6 0.000001222 0.000002193 0.000001113 32 1 0.000005201 -0.000005144 -0.000000869 33 1 0.000005383 0.000000707 0.000001276 34 1 -0.000000988 -0.000000943 -0.000000463 35 1 -0.000000018 0.000003846 0.000001271 36 1 -0.000000152 0.000003501 0.000001185 37 1 -0.000000180 0.000000816 0.000000251 38 1 -0.000001016 -0.000001852 -0.000000784 39 1 -0.000003672 -0.000004782 -0.000002280 40 1 -0.000002846 -0.000002084 -0.000001229 41 1 -0.000001628 -0.000001462 -0.000000857 42 1 0.000000264 0.000001351 0.000000480 43 1 0.000002194 0.000003638 0.000001619 44 1 0.000003093 0.000001809 0.000001189 45 1 0.000002433 0.000000044 0.000000453 46 1 -0.000003834 0.000001517 -0.000000160 47 1 -0.000003790 0.000004041 0.000000715 48 1 -0.000003124 0.000002973 0.000000452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006253 RMS 0.000002238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000069 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= -2.59D-11 DEPred=-2.09D-11 R= 1.24D+00 Trust test= 1.24D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-8.21307638D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052726D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002928 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 -0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65389 -0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 -0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 -0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 -0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05306 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 -0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 -0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 -0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 -0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85596 0.00000 0.00000 -0.00000 -0.00000 1.85595 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12652 0.00000 0.00000 0.00000 0.00000 2.12652 A5 2.23828 -0.00000 0.00000 -0.00000 -0.00000 2.23828 A6 1.78433 -0.00000 0.00000 -0.00000 -0.00000 1.78433 A7 1.78512 0.00000 0.00000 0.00000 0.00000 1.78512 A8 1.95843 -0.00000 0.00000 -0.00000 -0.00000 1.95843 A9 2.01205 0.00000 0.00000 0.00000 0.00000 2.01205 A10 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A11 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A12 1.92748 -0.00000 0.00000 -0.00000 -0.00000 1.92748 A13 2.13866 -0.00000 0.00000 -0.00000 -0.00000 2.13866 A14 2.21698 0.00000 0.00000 0.00000 0.00000 2.21698 A15 1.97194 0.00000 0.00000 0.00000 0.00000 1.97194 A16 1.87898 -0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.88470 -0.00000 0.00000 0.00000 0.00000 1.88470 A18 1.93174 -0.00000 0.00000 -0.00000 -0.00000 1.93174 A19 1.89592 -0.00000 0.00000 0.00000 0.00000 1.89592 A20 1.89888 0.00000 0.00000 -0.00000 -0.00000 1.89888 A21 1.91452 -0.00000 0.00000 0.00000 0.00000 1.91452 A22 1.92787 0.00000 0.00000 -0.00000 -0.00000 1.92787 A23 1.86674 0.00000 0.00000 0.00000 0.00000 1.86674 A24 1.90099 -0.00000 0.00000 -0.00000 -0.00000 1.90099 A25 1.93940 0.00000 0.00000 -0.00000 -0.00000 1.93940 A26 1.91438 0.00000 0.00000 0.00000 0.00000 1.91438 A27 1.94144 -0.00000 0.00000 -0.00000 -0.00000 1.94144 A28 1.91691 0.00000 0.00000 0.00000 0.00000 1.91691 A29 1.87947 0.00000 0.00000 -0.00000 -0.00000 1.87947 A30 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A31 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A32 1.89700 -0.00000 0.00000 -0.00000 -0.00000 1.89700 A33 1.91786 -0.00000 0.00000 0.00000 0.00000 1.91786 A34 1.92685 0.00000 0.00000 0.00000 0.00000 1.92685 A35 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A36 1.89886 0.00000 0.00000 -0.00000 -0.00000 1.89886 A37 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A38 1.89439 0.00000 0.00000 -0.00000 -0.00000 1.89439 A39 1.98566 -0.00000 0.00000 -0.00000 -0.00000 1.98566 A40 2.14989 -0.00000 0.00000 -0.00000 -0.00000 2.14988 A41 2.14761 0.00000 0.00000 0.00000 0.00000 2.14761 A42 1.92937 -0.00000 0.00000 -0.00000 -0.00000 1.92937 A43 2.10588 -0.00000 0.00000 0.00000 0.00000 2.10589 A44 2.24779 0.00000 0.00000 0.00000 0.00000 2.24780 A45 1.98937 0.00000 0.00000 0.00000 0.00000 1.98937 A46 2.08545 0.00000 0.00000 0.00000 0.00000 2.08545 A47 2.20833 -0.00000 0.00000 -0.00000 -0.00000 2.20833 A48 2.11579 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A49 2.09186 0.00000 0.00000 0.00000 0.00000 2.09186 A50 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 A51 2.10838 -0.00000 0.00000 -0.00000 -0.00000 2.10838 A52 2.09833 0.00000 0.00000 -0.00000 -0.00000 2.09833 A53 2.07639 -0.00000 0.00000 0.00000 0.00000 2.07639 A54 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A55 2.10031 -0.00000 0.00000 0.00000 0.00000 2.10031 A56 2.09266 -0.00000 0.00000 -0.00000 -0.00000 2.09266 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A59 2.09396 -0.00000 0.00000 0.00000 0.00000 2.09396 A60 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A61 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A62 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A63 2.10810 0.00000 0.00000 -0.00000 -0.00000 2.10810 A64 2.08179 0.00000 0.00000 0.00000 0.00000 2.08179 A65 2.09327 -0.00000 0.00000 0.00000 0.00000 2.09327 A66 2.10319 -0.00000 0.00000 0.00000 0.00000 2.10319 A67 2.13501 0.00000 0.00000 -0.00000 -0.00000 2.13501 A68 2.04497 -0.00000 0.00000 -0.00000 -0.00000 2.04497 A69 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A70 2.09013 -0.00000 0.00000 0.00000 0.00000 2.09013 A71 2.10361 -0.00000 0.00000 -0.00000 -0.00000 2.10361 A72 2.06888 0.00000 0.00000 0.00000 0.00000 2.06888 A73 2.07449 -0.00000 0.00000 -0.00000 -0.00000 2.07449 A74 2.13982 0.00000 0.00000 0.00000 0.00000 2.13982 A75 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 A76 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A77 2.12099 0.00000 0.00000 -0.00000 -0.00000 2.12099 A78 2.07770 0.00000 0.00000 0.00000 0.00000 2.07770 A79 2.12204 -0.00000 0.00000 -0.00000 -0.00000 2.12204 A80 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A81 2.07417 0.00000 0.00000 0.00000 0.00000 2.07417 A82 2.05734 -0.00000 0.00000 -0.00000 -0.00000 2.05734 A83 2.15148 -0.00000 0.00000 -0.00000 -0.00000 2.15148 A84 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 A85 3.14189 -0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D2 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D3 0.00538 0.00000 0.00000 0.00000 0.00000 0.00539 D4 -3.11981 -0.00000 0.00000 -0.00000 -0.00000 -3.11981 D5 1.23306 -0.00000 0.00000 -0.00001 -0.00001 1.23305 D6 -0.86259 0.00000 0.00000 -0.00001 -0.00001 -0.86260 D7 -2.94505 -0.00000 0.00000 -0.00001 -0.00001 -2.94506 D8 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D9 3.07634 0.00000 0.00000 0.00001 0.00001 3.07635 D10 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00823 D11 -3.13780 -0.00000 0.00000 -0.00000 -0.00000 -3.13780 D12 -3.07232 0.00000 0.00000 -0.00000 -0.00000 -3.07232 D13 0.08130 -0.00000 0.00000 -0.00001 -0.00001 0.08129 D14 -1.35649 0.00000 0.00000 0.00003 0.00003 -1.35646 D15 2.78832 0.00000 0.00000 0.00003 0.00003 2.78835 D16 0.74079 0.00000 0.00000 0.00003 0.00003 0.74082 D17 1.69922 0.00000 0.00000 0.00004 0.00004 1.69926 D18 -0.43916 0.00000 0.00000 0.00004 0.00004 -0.43912 D19 -2.48669 0.00000 0.00000 0.00004 0.00004 -2.48665 D20 -0.00274 -0.00000 0.00000 -0.00001 -0.00001 -0.00274 D21 3.13065 0.00000 0.00000 0.00000 0.00000 3.13065 D22 -0.00196 0.00000 0.00000 0.00001 0.00001 -0.00195 D23 -3.13520 -0.00000 0.00000 -0.00000 -0.00000 -3.13520 D24 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00600 D25 3.13490 -0.00000 0.00000 0.00000 0.00000 3.13490 D26 -0.00604 0.00000 0.00000 0.00000 0.00000 -0.00604 D27 -3.13897 -0.00000 0.00000 -0.00000 -0.00000 -3.13897 D28 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D29 -3.13912 0.00000 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0.00000 0.00002 0.00002 1.28783 D67 0.24678 -0.00000 0.00000 0.00001 0.00001 0.24679 D68 -2.90428 0.00000 0.00000 0.00002 0.00002 -2.90427 D69 -0.00996 -0.00000 0.00000 -0.00000 -0.00000 -0.00997 D70 3.14025 -0.00000 0.00000 -0.00001 -0.00001 3.14024 D71 3.11353 0.00000 0.00000 0.00000 0.00000 3.11353 D72 -0.01944 -0.00000 0.00000 -0.00000 -0.00000 -0.01944 D73 2.94439 -0.00000 0.00000 -0.00001 -0.00001 2.94438 D74 -0.19635 -0.00000 0.00000 -0.00001 -0.00001 -0.19636 D75 -0.20625 -0.00000 0.00000 -0.00001 -0.00001 -0.20626 D76 2.93620 -0.00000 0.00000 -0.00001 -0.00001 2.93618 D77 3.13680 0.00000 0.00000 0.00000 0.00000 3.13681 D78 -0.01909 0.00000 0.00000 -0.00000 -0.00000 -0.01909 D79 -0.00563 0.00000 0.00000 0.00000 0.00000 -0.00563 D80 3.12166 -0.00000 0.00000 -0.00000 -0.00000 3.12166 D81 -3.13958 -0.00000 0.00000 -0.00000 -0.00000 -3.13958 D82 -0.00489 -0.00000 0.00000 -0.00000 -0.00000 -0.00489 D83 0.00285 -0.00000 0.00000 0.00000 0.00000 0.00285 D84 3.13754 0.00000 0.00000 0.00000 0.00000 3.13754 D85 0.00464 -0.00000 0.00000 -0.00000 -0.00000 0.00464 D86 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D87 -3.12283 0.00000 0.00000 0.00000 0.00000 -3.12283 D88 0.01132 0.00000 0.00000 0.00000 0.00000 0.01132 D89 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D90 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D91 0.00420 -0.00000 0.00000 0.00000 0.00000 0.00420 D92 -3.13501 0.00000 0.00000 0.00000 0.00000 -3.13501 D93 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D94 0.00294 0.00000 0.00000 0.00000 0.00000 0.00294 D95 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D96 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D97 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D98 -3.13377 -0.00000 0.00000 -0.00000 -0.00000 -3.13377 D99 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D100 0.00534 -0.00000 0.00000 -0.00000 -0.00000 0.00534 D101 3.13375 0.00000 0.00000 0.00000 0.00000 3.13375 D102 -0.01043 0.00000 0.00000 0.00000 0.00000 -0.01043 D103 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D104 3.13706 0.00000 0.00000 -0.00000 -0.00000 3.13706 D105 0.02911 0.00000 0.00000 -0.00000 -0.00000 0.02911 D106 -3.13400 -0.00000 0.00000 -0.00000 -0.00000 -3.13400 D107 -3.11849 0.00000 0.00000 0.00000 0.00000 -3.11849 D108 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D109 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D110 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D111 0.00276 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D112 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D113 -3.13831 -0.00000 0.00000 -0.00000 -0.00000 -3.13831 D114 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 D115 0.00455 -0.00000 0.00000 -0.00000 -0.00000 0.00455 D116 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D117 -0.00481 0.00000 0.00000 0.00000 0.00000 -0.00481 D118 3.13356 -0.00000 0.00000 -0.00000 -0.00000 3.13355 D119 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12212 -0.00000 0.00000 -0.00000 -0.00000 3.12212 D122 0.00185 0.00000 0.00000 -0.00000 -0.00000 0.00185 D123 -0.01631 -0.00000 0.00000 -0.00000 -0.00000 -0.01631 D124 -3.13658 0.00000 0.00000 0.00000 0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.498781D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901840 8.101467 6.704197 2 9 0 -1.704617 11.027366 3.033254 3 9 0 2.317920 9.179448 -0.077778 4 8 0 1.178729 8.316893 4.486443 5 7 0 1.080401 11.284852 4.982747 6 7 0 2.362996 11.070272 5.339837 7 7 0 2.165360 13.019815 4.214709 8 7 0 -0.479053 7.325822 6.511559 9 7 0 3.573586 4.012783 12.031509 10 6 0 2.969500 12.137809 4.858337 11 6 0 0.983818 12.443675 4.310777 12 6 0 0.046634 10.313036 5.239234 13 6 0 0.063803 9.133613 4.237086 14 6 0 -1.256563 8.316968 4.394166 15 6 0 -1.258391 7.086941 3.485863 16 6 0 -1.425892 7.893473 5.822664 17 6 0 -2.170085 7.374651 8.070924 18 6 0 -0.876433 7.028208 7.795197 19 6 0 2.818874 4.523996 11.315299 20 6 0 0.069648 6.386334 8.713030 21 6 0 -0.205997 6.278586 10.080087 22 6 0 0.689036 5.667149 10.935964 23 6 0 1.889058 5.153221 10.434093 24 6 0 2.177859 5.258780 9.070999 25 6 0 1.273029 5.869939 8.223221 26 6 0 0.190200 9.631056 2.809689 27 6 0 1.219916 9.176781 1.992219 28 6 0 1.314259 9.633885 0.690918 29 6 0 0.417206 10.536746 0.151828 30 6 0 -0.612054 11.000295 0.959357 31 6 0 -0.703508 10.541402 2.257956 32 1 0 4.029053 12.287943 4.982835 33 1 0 0.047237 12.817225 3.931599 34 1 0 1.001548 7.861347 5.326686 35 1 0 -2.084776 8.971393 4.123435 36 1 0 -2.727158 7.231284 8.980367 37 1 0 -1.121338 6.686776 10.484313 38 1 0 0.469748 5.590331 11.990850 39 1 0 3.104875 4.860964 8.684494 40 1 0 1.490021 5.946597 7.168357 41 1 0 1.939322 8.473074 2.378986 42 1 0 0.526709 10.869019 -0.869537 43 1 0 -1.338834 11.711836 0.596630 44 1 0 -0.907927 10.830780 5.206137 45 1 0 0.197142 9.919331 6.241630 46 1 0 -0.406016 6.452274 3.720467 47 1 0 -2.172332 6.512836 3.626467 48 1 0 -1.194030 7.384739 2.440856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844590 0.000000 3 F 8.625724 5.410557 0.000000 4 O 4.649288 4.215698 4.782663 0.000000 5 N 5.381038 3.409274 5.618994 3.010775 0.000000 6 N 6.196272 4.676286 5.738275 3.116387 1.348558 7 N 7.487605 4.510256 5.761696 4.812978 2.185662 8 N 2.551202 5.225136 7.394481 2.798492 4.521403 9 N 9.328919 12.571094 13.225201 9.010479 10.429957 10 C 7.360156 5.139201 5.791518 4.236103 2.076466 11 C 6.299330 3.296313 5.629780 4.135115 1.343035 12 C 3.966189 2.905770 5.891891 2.415143 1.441834 13 C 3.993369 2.857066 4.868387 1.404375 2.493453 14 C 2.844226 3.065794 5.789567 2.437040 3.823109 15 C 3.753380 3.991356 5.465174 2.907490 5.033197 16 C 1.731700 4.204733 7.105285 2.957841 4.299816 17 C 1.712212 6.239961 9.476329 4.995085 5.949132 18 C 2.538590 6.273378 8.764443 4.102713 5.464256 19 C 8.172339 11.460718 12.317726 7.981818 9.425108 20 C 3.975781 7.546327 9.493919 4.777149 6.239560 21 C 4.689041 8.628710 10.861279 6.112366 7.259504 22 C 6.060376 9.844508 11.674417 6.989798 8.194666 23 C 6.749591 10.109031 11.264716 6.774063 8.244270 24 C 6.283786 9.208940 9.954465 5.600757 7.364222 25 C 4.971588 7.899443 8.997290 4.467661 6.313403 26 C 5.202648 2.364317 3.615053 2.348556 2.872226 27 C 6.352000 3.614043 2.343183 2.638609 3.661514 28 C 7.502221 4.067178 1.343407 4.019806 4.604365 29 C 7.738229 3.611850 2.346847 4.929153 4.933282 30 C 6.830045 2.344243 3.602206 4.779946 4.374134 31 C 5.527658 1.356269 4.054578 3.668434 3.340589 32 H 8.278101 6.185863 6.180657 4.913247 3.114602 33 H 6.214718 2.660754 5.870650 4.673447 2.126148 34 H 4.146280 4.754665 5.716507 0.972072 3.441642 35 H 2.843360 2.357974 6.089106 3.348224 4.013583 36 H 2.443089 7.129095 10.549794 6.052260 6.849079 37 H 4.411442 8.642871 11.384184 6.627370 7.500478 38 H 6.754414 10.701764 12.725929 8.015792 9.050634 39 H 7.106550 9.648432 9.800306 5.768632 7.685555 40 H 4.913995 7.288279 7.977670 3.592753 5.782876 41 H 6.502491 4.497863 2.584180 2.245945 3.927266 42 H 8.762177 4.498407 2.586498 5.968668 5.893108 43 H 7.264993 2.557231 4.498852 5.744075 5.027229 44 H 3.697164 2.322668 6.407242 3.345402 2.051715 45 H 3.622470 3.890772 6.706716 2.571382 2.056594 46 H 4.225117 4.805216 5.411467 2.564165 5.211199 47 H 3.539541 4.577297 6.402704 3.901767 5.932277 48 H 4.648267 3.725637 4.679561 3.268535 5.181229 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844697 6.685059 0.000000 9 N 9.800620 12.008834 7.607230 0.000000 10 C 1.318834 1.356036 6.146616 10.855200 0.000000 11 C 2.201666 1.318032 5.759848 11.721626 2.082381 12 C 2.439070 3.586824 3.289165 9.912999 3.466703 13 C 3.202030 4.418100 2.955678 9.964662 4.225425 14 C 4.645018 5.818809 2.463787 10.009263 5.716108 15 C 5.693733 6.888562 3.133572 10.287201 6.728300 16 C 4.967983 6.462352 1.301272 8.865906 6.185773 17 C 6.454865 8.095330 2.300780 7.744555 7.708679 18 C 5.732450 7.613919 1.376304 6.844106 7.037356 19 C 8.875117 11.091636 6.465482 1.159261 9.984247 20 C 6.211051 8.284321 2.455643 5.378069 7.506481 21 C 7.213179 9.245008 3.729029 4.819456 8.466460 22 C 7.956917 10.070577 4.867339 3.501110 9.165562 23 C 7.822247 10.031968 5.070938 2.586498 9.002271 24 C 6.908639 9.155183 4.228780 3.502167 8.105199 25 C 6.045279 8.245311 2.849416 4.821269 7.313457 26 C 3.632360 4.166417 4.412012 11.316106 4.266765 27 C 4.012292 4.538969 5.170782 11.532301 4.476981 28 C 4.977499 4.960443 6.513293 12.857307 5.135838 29 C 5.566524 5.072344 7.180495 13.915878 5.588277 30 C 5.295699 4.731787 6.659309 13.745452 5.415119 31 C 4.379628 4.266358 5.336991 12.507547 4.775090 32 H 2.094259 2.144530 6.876240 10.879777 1.077355 33 H 3.224549 2.146541 6.090048 12.472444 3.140075 34 H 3.485816 5.403772 1.970506 8.147482 4.730783 35 H 5.066320 5.870409 3.315025 10.915241 6.009324 36 H 7.341728 8.952951 3.340348 7.705036 8.574208 37 H 7.604029 9.498300 4.074761 5.620174 8.837438 38 H 8.823272 10.887640 5.825356 3.481971 9.999549 39 H 7.091729 9.350322 4.862274 3.484481 8.222547 40 H 5.509775 7.694839 2.492167 5.633038 6.771718 41 H 3.961260 4.908547 4.923707 10.758077 4.542987 42 H 6.478332 5.758529 8.249024 14.924088 6.354966 43 H 6.050881 5.203910 7.413685 14.634334 6.074976 44 H 3.282404 3.901269 3.764676 10.637421 4.106548 45 H 2.613202 4.194674 2.693769 8.933666 3.810658 46 H 5.622784 7.070280 2.925511 9.532143 6.709260 47 H 6.653951 7.842346 3.442658 10.483823 7.719862 48 H 5.885549 6.796039 4.133435 11.228573 6.765417 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436330 1.547783 0.000000 14 C 4.696378 2.529180 1.560433 0.000000 15 C 5.865372 3.896805 2.549785 1.529047 0.000000 16 C 5.366269 2.891886 2.504235 1.499542 2.477739 17 C 7.055552 4.643965 4.773103 3.903977 4.683668 18 C 6.702910 4.263226 4.239921 3.656832 4.326628 19 C 10.730893 8.838373 8.884823 8.882449 9.191999 20 C 7.543667 5.242782 5.251823 4.913122 5.438549 21 C 8.526952 6.306700 6.508812 6.130937 6.726423 22 C 9.481630 7.379002 7.568504 7.321340 7.830217 23 C 9.563742 7.550150 7.588014 7.508991 7.869155 24 C 8.701043 6.691042 6.546012 6.559005 6.807624 25 C 7.655381 5.490840 5.291793 5.200813 5.507427 26 C 3.285411 2.527529 1.516868 2.516052 3.004688 27 C 4.012985 3.634663 2.525448 3.555499 3.569371 28 C 4.594289 4.770251 3.793313 4.696535 4.573529 29 C 4.610238 5.105789 4.333938 5.072115 5.081788 30 C 3.982734 4.384467 3.832075 4.406081 4.702693 31 C 3.267994 3.082675 2.547075 3.133268 3.707958 32 H 3.122399 4.452602 5.121440 6.637237 7.566269 33 H 1.077265 2.825044 3.696294 4.708097 5.894022 34 H 4.693625 2.632543 1.919701 2.485206 3.015901 35 H 4.637683 2.754618 2.157689 1.089726 2.154198 36 H 7.921201 5.584549 5.822975 4.937064 5.689261 37 H 8.699776 6.482651 6.813179 6.306005 7.011221 38 H 10.306120 8.250289 8.534664 8.253745 8.806879 39 H 9.006985 7.137768 6.876269 7.026594 7.142746 40 H 7.115759 4.987050 4.558895 4.567113 4.734440 41 H 4.517796 3.892139 2.721474 3.781402 3.656763 42 H 5.433613 6.152778 5.413273 6.115521 6.038229 43 H 4.441305 5.042811 4.676275 5.094426 5.453787 44 H 2.642310 1.086435 2.182589 2.664600 4.135033 45 H 3.274043 1.087406 2.157157 2.844987 4.211326 46 H 6.178753 4.173371 2.770777 2.157402 1.088295 47 H 6.753104 4.686827 3.498804 2.163998 1.088418 48 H 5.816568 4.236164 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598629 5.684847 0.000000 20 C 3.586408 2.530903 1.466113 4.218809 0.000000 21 C 4.713986 3.015914 2.496426 3.708662 1.398727 22 C 5.964502 4.393016 3.763986 2.446815 2.417086 23 C 6.305803 5.195763 4.257615 1.427237 2.791573 24 C 5.520898 4.937780 3.753298 2.446975 2.417452 25 C 4.140235 3.760636 2.478907 3.709736 1.398107 26 C 3.835227 6.192165 5.724318 10.263400 6.737372 27 C 4.829025 7.189606 6.533422 10.541579 7.367429 28 C 6.072254 8.468133 7.877783 11.884960 8.743564 29 C 6.522445 8.910949 8.509080 12.905203 9.520551 30 C 5.828072 8.133089 7.910505 12.686971 9.048359 31 C 4.498945 6.780100 6.559991 11.430302 7.715590 32 H 7.055006 8.491529 7.722564 10.091754 8.026222 33 H 5.476273 7.188333 7.020917 11.444589 8.013672 34 H 2.477800 4.222200 3.211617 7.092536 3.809387 35 H 2.117408 4.259053 4.326419 9.774867 5.691085 36 H 3.478919 1.076091 2.207046 6.598468 2.933860 37 H 4.824919 2.719832 2.721745 4.570932 2.155494 38 H 6.851601 5.051568 4.634997 2.666802 3.396735 39 H 6.157437 5.875397 4.619373 2.667673 3.397083 40 H 3.755498 4.031171 2.676362 4.581131 2.144024 41 H 4.849693 7.105767 6.273075 9.809512 6.926058 42 H 7.579715 9.970715 9.581141 13.927798 10.589096 43 H 6.472936 8.681430 8.600556 13.558814 9.809217 44 H 3.045679 4.663140 4.600410 9.538680 5.745175 45 H 2.629424 3.927528 3.453220 7.856541 4.313484 46 H 2.745257 4.784265 4.142031 8.473467 5.015604 47 H 2.699372 4.527242 4.395824 9.380072 5.560179 48 H 3.427709 5.714057 5.375588 10.151009 6.475635 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015904 9.055261 9.003813 7.891235 6.680184 27 C 8.708982 9.622366 9.375607 8.147240 7.054319 28 C 10.085916 11.003948 10.739469 9.492792 8.420486 29 C 10.820843 11.835729 11.699302 10.512300 9.362634 30 C 10.278480 11.387185 11.411155 10.322178 9.090535 31 C 8.922155 10.050142 10.129319 9.089881 7.830304 32 H 8.945949 9.509490 9.230388 8.339613 7.699776 33 H 8.978966 10.029787 10.218203 9.385258 8.257443 34 H 5.153457 6.031266 5.848694 4.709240 3.525525 35 H 6.801671 8.063660 8.378197 7.512120 6.140205 36 H 2.910889 4.235712 5.266983 5.287549 4.292788 37 H 1.080678 2.126283 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862539 3.399314 2.150517 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290063 9.091662 8.712560 7.427761 6.432367 42 H 11.895512 12.901770 12.739638 11.533228 10.403175 43 H 10.988152 12.147112 12.256034 11.217129 9.955626 44 H 6.706009 7.876820 8.209099 7.450263 6.202363 45 H 5.305780 6.352936 6.569257 5.800803 4.634848 46 H 6.365135 7.340229 7.213021 6.060448 4.840775 47 H 6.750597 7.895021 8.042835 7.080942 5.780482 48 H 7.781879 8.869211 8.853075 7.736158 6.466587 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817097 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380329 32 H 5.149603 5.149210 5.730155 6.280984 6.275850 33 H 3.380946 4.288263 4.716037 4.429914 3.545437 34 H 3.182048 3.591200 4.972929 5.854774 5.615182 35 H 2.708616 3.937671 4.875911 4.948122 4.036923 36 H 7.235133 8.258242 9.529979 9.937616 9.111296 37 H 8.323987 9.154083 10.513237 11.133267 10.468553 38 H 10.034905 10.648850 12.031292 12.830909 12.334174 39 H 8.109404 8.183269 9.480734 10.594548 10.544415 40 H 5.853440 6.107328 7.455482 8.452934 8.277093 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400768 3.862819 3.371301 2.159251 1.079847 44 H 2.896237 4.194365 5.172801 5.233401 4.260448 45 H 3.444034 4.433389 5.669200 6.124975 5.452127 46 H 3.360007 3.612954 4.718068 5.485964 5.324536 47 H 3.996496 4.612453 5.524013 5.913602 5.448416 48 H 2.664220 3.039708 3.796374 4.215553 3.950416 31 32 33 34 35 31 C 0.000000 32 H 5.733455 0.000000 33 H 2.923023 4.152120 0.000000 34 H 4.416675 5.373898 5.236191 0.000000 35 H 2.802292 7.008351 4.401443 3.493624 0.000000 36 H 7.761627 9.337905 8.024342 5.258290 5.199079 37 H 9.094265 9.389668 9.049090 5.699770 6.827038 38 H 10.982662 10.326614 10.833191 7.060553 8.936072 39 H 9.384644 8.349635 9.759162 4.970026 8.039363 40 H 7.073602 7.171881 7.730702 2.701227 5.585706 41 H 3.358152 5.069540 4.986205 3.153184 4.414158 42 H 3.376682 6.966349 5.203490 6.903966 5.945638 43 H 2.129216 6.955926 3.776916 6.532770 4.528224 44 H 2.969393 5.152375 2.546125 3.532443 2.452455 45 H 4.131319 4.677439 3.708975 2.391546 3.254609 46 H 4.352977 7.437638 6.384561 2.558645 3.053945 47 H 4.501068 8.581887 6.690659 3.844833 2.509811 48 H 3.199779 7.601557 5.768445 3.657285 2.478300 36 37 38 39 40 36 H 0.000000 37 H 2.266495 0.000000 38 H 4.687850 2.450184 0.000000 39 H 6.302267 4.943057 4.290438 0.000000 40 H 4.766382 4.285162 4.942096 2.466784 0.000000 41 H 8.179017 8.846176 10.141883 7.359707 5.433511 42 H 10.992788 12.211352 13.901703 11.576838 9.474490 43 H 9.606760 11.093457 13.060323 11.493238 9.188471 44 H 5.523657 6.713974 8.682892 7.990009 5.784090 45 H 4.824708 5.494375 7.201951 6.325312 4.279367 46 H 5.801819 6.805607 8.361169 6.284917 3.967192 47 H 5.430307 6.940092 8.820119 7.494079 5.126250 48 H 6.718574 8.074009 9.858521 7.989557 5.623313 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653858 6.242873 4.712695 0.000000 45 H 4.477373 7.181867 6.118685 1.767529 0.000000 46 H 3.373991 6.437838 6.188013 4.650854 4.329036 47 H 4.722758 6.817273 6.074886 4.768513 4.904864 48 H 3.317559 5.104885 4.705944 4.427621 4.775500 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390047 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4047304425 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3648852881 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000036 -0.000007 0.000006 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2390. Iteration 1 A*A^-1 deviation from orthogonality is 3.36D-15 for 1366 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2390. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 2980 2432. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000134 0.000004136 0.000001461 2 9 0.000002353 0.000003466 0.000001683 3 9 -0.000001757 -0.000001447 -0.000000783 4 8 -0.000000575 -0.000001090 -0.000000588 5 7 0.000003321 -0.000001200 0.000000406 6 7 0.000003402 -0.000002544 0.000000039 7 7 0.000006082 -0.000002113 0.000000692 8 7 -0.000001212 0.000000814 -0.000000065 9 7 -0.000003162 -0.000006354 -0.000002718 10 6 0.000005007 -0.000003598 -0.000001037 11 6 0.000005173 -0.000000992 0.000000474 12 6 0.000002534 0.000000615 0.000000601 13 6 -0.000000042 0.000000868 0.000000406 14 6 -0.000000756 0.000002584 0.000000577 15 6 -0.000003088 0.000002747 0.000000421 16 6 -0.000000556 0.000002672 0.000000788 17 6 -0.000000316 0.000003137 0.000001001 18 6 -0.000001054 0.000001064 0.000000236 19 6 -0.000003054 -0.000004967 -0.000002279 20 6 -0.000001492 -0.000000493 -0.000000495 21 6 -0.000000951 -0.000000387 -0.000000264 22 6 -0.000001409 -0.000001935 -0.000000853 23 6 -0.000002321 -0.000003533 -0.000001548 24 6 -0.000002920 -0.000003521 -0.000001740 25 6 -0.000002437 -0.000002039 -0.000001168 26 6 0.000000295 0.000000751 0.000000438 27 6 -0.000000796 -0.000000410 -0.000000180 28 6 -0.000000789 -0.000000056 -0.000000348 29 6 0.000000291 0.000001149 0.000000528 30 6 0.000001346 0.000002472 0.000001174 31 6 0.000001433 0.000002402 0.000000925 32 1 0.000005107 -0.000005184 -0.000000813 33 1 0.000005418 0.000000904 0.000001194 34 1 -0.000001043 -0.000000902 -0.000000529 35 1 -0.000000006 0.000003755 0.000001317 36 1 -0.000000114 0.000003473 0.000001146 37 1 -0.000000176 0.000000785 0.000000235 38 1 -0.000001011 -0.000001865 -0.000000838 39 1 -0.000003659 -0.000004791 -0.000002288 40 1 -0.000002859 -0.000002092 -0.000001210 41 1 -0.000001520 -0.000001560 -0.000000732 42 1 0.000000275 0.000001323 0.000000527 43 1 0.000002184 0.000003630 0.000001638 44 1 0.000003269 0.000001887 0.000001196 45 1 0.000002329 -0.000000054 0.000000385 46 1 -0.000003785 0.000001489 -0.000000172 47 1 -0.000003748 0.000004068 0.000000706 48 1 -0.000003078 0.000002935 0.000000454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006354 RMS 0.000002239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000312 RMS 0.000000077 Search for a local minimum. Step number 161 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 DE= -2.09D-11 DEPred=-2.50D-11 R= 8.37D-01 Trust test= 8.37D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-1.07077883D-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= 2.11052725D-03 Quartic linear search produced a step of -0.26487. Iteration 1 RMS(Cart)= 0.00000714 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 0.00000 -0.00000 0.00000 0.00000 2.56298 R4 2.53867 -0.00000 -0.00000 0.00000 -0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65388 R6 1.83695 -0.00000 0.00000 -0.00000 0.00000 1.83695 R7 2.54841 -0.00000 0.00000 -0.00000 0.00000 2.54841 R8 2.53797 0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 -0.00000 -0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 -0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 -0.00000 -0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 -0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 0.00000 0.00000 -0.00000 0.00000 2.19069 R16 2.03591 -0.00000 -0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 0.00000 -0.00000 0.00000 0.00000 2.92489 R19 2.05307 -0.00000 -0.00000 0.00000 -0.00000 2.05307 R20 2.05490 -0.00000 -0.00000 0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 -0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 -0.00000 -0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 -0.00000 -0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 -0.00000 -0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 -0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 -0.00000 -0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 0.00000 -0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 -0.00000 -0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 0.00000 -0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 -0.00000 -0.00000 0.00000 -0.00000 2.69709 R33 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 0.00000 0.00000 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1.56190 A2 1.85595 -0.00000 0.00000 -0.00000 -0.00000 1.85595 A3 1.91577 -0.00000 -0.00000 -0.00000 -0.00000 1.91577 A4 2.12652 -0.00000 -0.00000 -0.00000 -0.00000 2.12652 A5 2.23828 0.00000 0.00000 0.00000 0.00000 2.23828 A6 1.78433 0.00000 0.00000 0.00000 0.00000 1.78433 A7 1.78512 -0.00000 -0.00000 -0.00000 -0.00000 1.78512 A8 1.95843 0.00000 0.00000 0.00000 0.00000 1.95843 A9 2.01205 -0.00000 -0.00000 -0.00000 -0.00000 2.01205 A10 2.12104 -0.00000 -0.00000 0.00000 -0.00000 2.12104 A11 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A12 1.92748 0.00000 0.00000 0.00000 0.00000 1.92748 A13 2.13866 0.00000 0.00000 0.00000 0.00000 2.13866 A14 2.21698 -0.00000 -0.00000 -0.00000 -0.00000 2.21698 A15 1.97194 -0.00000 -0.00000 -0.00000 -0.00000 1.97194 A16 1.87898 0.00000 0.00000 -0.00000 0.00000 1.87898 A17 1.88470 0.00000 -0.00000 0.00000 0.00000 1.88470 A18 1.93174 0.00000 0.00000 -0.00000 -0.00000 1.93174 A19 1.89592 0.00000 -0.00000 0.00000 0.00000 1.89592 A20 1.89888 -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 0.000007 0.000004 NO Predicted change in Energy=-1.098813D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901843 8.101464 6.704199 2 9 0 -1.704619 11.027365 3.033248 3 9 0 2.317925 9.179440 -0.077770 4 8 0 1.178727 8.316900 4.486449 5 7 0 1.080398 11.284859 4.982745 6 7 0 2.362992 11.070280 5.339842 7 7 0 2.165364 13.019817 4.214703 8 7 0 -0.479053 7.325828 6.511562 9 7 0 3.573588 4.012771 12.031498 10 6 0 2.969500 12.137812 4.858337 11 6 0 0.983820 12.443678 4.310768 12 6 0 0.046630 10.313045 5.239233 13 6 0 0.063801 9.133619 4.237090 14 6 0 -1.256565 8.316973 4.394169 15 6 0 -1.258391 7.086944 3.485868 16 6 0 -1.425893 7.893479 5.822667 17 6 0 -2.170086 7.374650 8.070926 18 6 0 -0.876433 7.028210 7.795199 19 6 0 2.818875 4.523988 11.315292 20 6 0 0.069648 6.386335 8.713030 21 6 0 -0.205997 6.278580 10.080087 22 6 0 0.689036 5.667140 10.935962 23 6 0 1.889059 5.153216 10.434088 24 6 0 2.177861 5.258781 9.070996 25 6 0 1.273030 5.869943 8.223220 26 6 0 0.190200 9.631056 2.809691 27 6 0 1.219918 9.176780 1.992225 28 6 0 1.314262 9.633879 0.690922 29 6 0 0.417209 10.536737 0.151827 30 6 0 -0.612053 11.000288 0.959353 31 6 0 -0.703508 10.541400 2.257954 32 1 0 4.029053 12.287945 4.982839 33 1 0 0.047242 12.817228 3.931584 34 1 0 1.001546 7.861356 5.326693 35 1 0 -2.084778 8.971397 4.123438 36 1 0 -2.727159 7.231280 8.980369 37 1 0 -1.121338 6.686767 10.484314 38 1 0 0.469748 5.590317 11.990847 39 1 0 3.104877 4.860968 8.684488 40 1 0 1.490022 5.946605 7.168356 41 1 0 1.939324 8.473075 2.378995 42 1 0 0.526713 10.869005 -0.869539 43 1 0 -1.338833 11.711826 0.596622 44 1 0 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6.239967 9.476327 4.995083 5.949138 18 C 2.538591 6.273382 8.764438 4.102711 5.464261 19 C 8.172339 11.460723 12.317713 7.981814 9.425117 20 C 3.975781 7.546331 9.493912 4.777146 6.239566 21 C 4.689042 8.628718 10.861272 6.112364 7.259513 22 C 6.060377 9.844516 11.674409 6.989795 8.194676 23 C 6.749591 10.109035 11.264705 6.774059 8.244278 24 C 6.283786 9.208942 9.954451 5.600752 7.364226 25 C 4.971587 7.899444 8.997278 4.467656 6.313406 26 C 5.202651 2.364317 3.615052 2.348555 2.872226 27 C 6.352001 3.614043 2.343183 2.638607 3.661513 28 C 7.502222 4.067178 1.343407 4.019805 4.604364 29 C 7.738232 3.611850 2.346847 4.929152 4.933283 30 C 6.830049 2.344243 3.602206 4.779945 4.374135 31 C 5.527663 1.356269 4.054578 3.668433 3.340590 32 H 8.278105 6.185868 6.180658 4.913243 3.114602 33 H 6.214735 2.660759 5.870641 4.673445 2.126149 34 H 4.146278 4.754665 5.716505 0.972072 3.441641 35 H 2.843362 2.357974 6.089108 3.348225 4.013584 36 H 2.443089 7.129102 10.549791 6.052258 6.849087 37 H 4.411443 8.642881 11.384181 6.627368 7.500490 38 H 6.754416 10.701773 12.725922 8.015790 9.050646 39 H 7.106550 9.648431 9.800289 5.768627 7.685558 40 H 4.913994 7.288277 7.977656 3.592747 5.782875 41 H 6.502491 4.497862 2.584180 2.245943 3.927263 42 H 8.762180 4.498407 2.586498 5.968666 5.893109 43 H 7.264999 2.557231 4.498852 5.744074 5.027231 44 H 3.697176 2.322665 6.407239 3.345404 2.051715 45 H 3.622473 3.890770 6.706716 2.571384 2.056594 46 H 4.225114 4.805212 5.411461 2.564164 5.211198 47 H 3.539536 4.577295 6.402703 3.901767 5.932277 48 H 4.648265 3.725632 4.679561 3.268537 5.181229 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844695 6.685059 0.000000 9 N 9.800624 12.008841 7.607229 0.000000 10 C 1.318834 1.356036 6.146614 10.855204 0.000000 11 C 2.201665 1.318032 5.759851 11.721636 2.082381 12 C 2.439070 3.586825 3.289168 9.913009 3.466703 13 C 3.202030 4.418100 2.955677 9.964662 4.225424 14 C 4.645017 5.818810 2.463787 10.009262 5.716108 15 C 5.693733 6.888562 3.133570 10.287194 6.728298 16 C 4.967981 6.462354 1.301272 8.865905 6.185772 17 C 6.454866 8.095338 2.300780 7.744556 7.708682 18 C 5.732450 7.613924 1.376304 6.844106 7.037357 19 C 8.875121 11.091643 6.465482 1.159261 9.984251 20 C 6.211052 8.284326 2.455643 5.378069 7.506483 21 C 7.213183 9.245018 3.729029 4.819456 8.466466 22 C 7.956922 10.070587 4.867339 3.501111 9.165568 23 C 7.822250 10.031975 5.070937 2.586498 9.002274 24 C 6.908639 9.155185 4.228779 3.502167 8.105199 25 C 6.045278 8.245312 2.849416 4.821269 7.313455 26 C 3.632362 4.166417 4.412010 11.316102 4.266765 27 C 4.012294 4.538966 5.170777 11.532292 4.476980 28 C 4.977503 4.960441 6.513289 12.857296 5.135838 29 C 5.566529 5.072346 7.180492 13.915870 5.588279 30 C 5.295704 4.731791 6.659307 13.745449 5.415123 31 C 4.379632 4.266362 5.336991 12.507546 4.775093 32 H 2.094259 2.144530 6.876236 10.879777 1.077355 33 H 3.224549 2.146541 6.090054 12.472457 3.140075 34 H 3.485814 5.403769 1.970502 8.147479 4.730780 35 H 5.066321 5.870412 3.315025 10.915241 6.009325 36 H 7.341730 8.952961 3.340348 7.705038 8.574213 37 H 7.604033 9.498313 4.074761 5.620175 8.837446 38 H 8.823278 10.887654 5.825357 3.481972 9.999557 39 H 7.091728 9.350320 4.862273 3.484480 8.222544 40 H 5.509772 7.694835 2.492166 5.633037 6.771712 41 H 3.961260 4.908542 4.923701 10.758064 4.542983 42 H 6.478337 5.758532 8.249020 14.924080 6.354970 43 H 6.050886 5.203916 7.413685 14.634333 6.074982 44 H 3.282403 3.901270 3.764684 10.637436 4.106548 45 H 2.613201 4.194675 2.693774 8.933679 3.810658 46 H 5.622783 7.070276 2.925509 9.532134 6.709256 47 H 6.653951 7.842346 3.442656 10.483813 7.719861 48 H 5.885551 6.796039 4.133434 11.228566 6.765417 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436329 1.547783 0.000000 14 C 4.696379 2.529180 1.560433 0.000000 15 C 5.865371 3.896806 2.549785 1.529047 0.000000 16 C 5.366272 2.891888 2.504235 1.499542 2.477738 17 C 7.055562 4.643972 4.773104 3.903977 4.683665 18 C 6.702917 4.263232 4.239921 3.656831 4.326625 19 C 10.730902 8.838383 8.884823 8.882448 9.191992 20 C 7.543675 5.242790 5.251823 4.913121 5.438545 21 C 8.526965 6.306710 6.508814 6.130938 6.726419 22 C 9.481643 7.379013 7.568506 7.321340 7.830212 23 C 9.563751 7.550159 7.588014 7.508990 7.869149 24 C 8.701048 6.691048 6.546011 6.559003 6.807618 25 C 7.655385 5.490846 5.291791 5.200811 5.507422 26 C 3.285409 2.527528 1.516868 2.516052 3.004686 27 C 4.012980 3.634662 2.525448 3.555499 3.569370 28 C 4.594284 4.770250 3.793312 4.696534 4.573527 29 C 4.610236 5.105788 4.333937 5.072114 5.081785 30 C 3.982735 4.384466 3.832074 4.406080 4.702690 31 C 3.267995 3.082674 2.547075 3.133267 3.707955 32 H 3.122398 4.452602 5.121439 6.637236 7.566267 33 H 1.077265 2.825045 3.696294 4.708099 5.894022 34 H 4.693623 2.632545 1.919702 2.485207 3.015903 35 H 4.637686 2.754617 2.157690 1.089726 2.154199 36 H 7.921214 5.584557 5.822976 4.937064 5.689257 37 H 8.699792 6.482662 6.813182 6.306006 7.011217 38 H 10.306136 8.250302 8.534666 8.253746 8.806874 39 H 9.006986 7.137773 6.876267 7.026591 7.142740 40 H 7.115758 4.987053 4.558891 4.567110 4.734434 41 H 4.517790 3.892139 2.721474 3.781402 3.656762 42 H 5.433611 6.152778 5.413272 6.115519 6.038225 43 H 4.441307 5.042810 4.676274 5.094425 5.453783 44 H 2.642311 1.086435 2.182588 2.664602 4.135034 45 H 3.274044 1.087406 2.157157 2.844986 4.211326 46 H 6.178750 4.173372 2.770776 2.157402 1.088295 47 H 6.753105 4.686828 3.498804 2.163998 1.088418 48 H 5.816566 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598630 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713986 3.015915 2.496426 3.708662 1.398727 22 C 5.964502 4.393017 3.763986 2.446815 2.417087 23 C 6.305803 5.195764 4.257615 1.427237 2.791573 24 C 5.520897 4.937781 3.753298 2.446975 2.417452 25 C 4.140234 3.760636 2.478907 3.709736 1.398107 26 C 3.835226 6.192166 5.724318 10.263397 6.737371 27 C 4.829023 7.189604 6.533418 10.541571 7.367423 28 C 6.072253 8.468132 7.877780 11.884952 8.743559 29 C 6.522444 8.910950 8.509078 12.905197 9.520548 30 C 5.828072 8.133092 7.910505 12.686970 9.048358 31 C 4.498945 6.780103 6.559992 11.430302 7.715591 32 H 7.055004 8.491529 7.722563 10.091755 8.026221 33 H 5.476279 7.188348 7.020928 11.444603 8.013683 34 H 2.477798 4.222197 3.211613 7.092533 3.809383 35 H 2.117408 4.259054 4.326419 9.774867 5.691085 36 H 3.478919 1.076091 2.207046 6.598469 2.933860 37 H 4.824920 2.719833 2.721745 4.570932 2.155494 38 H 6.851602 5.051568 4.634997 2.666802 3.396735 39 H 6.157436 5.875397 4.619373 2.667673 3.397083 40 H 3.755497 4.031170 2.676362 4.581131 2.144024 41 H 4.849690 7.105763 6.273069 9.809500 6.926050 42 H 7.579714 9.970715 9.581139 13.927791 10.589092 43 H 6.472936 8.681434 8.600557 13.558814 9.809218 44 H 3.045685 4.663152 4.600422 9.538694 5.745188 45 H 2.629425 3.927533 3.453228 7.856555 4.313494 46 H 2.745256 4.784262 4.142027 8.473458 5.015599 47 H 2.699371 4.527237 4.395819 9.380063 5.560173 48 H 3.427709 5.714054 5.375586 10.151002 6.475632 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015905 9.055261 9.003811 7.891231 6.680179 27 C 8.708979 9.622361 9.375600 8.147230 7.054310 28 C 10.085913 11.003943 10.739461 9.492782 8.420476 29 C 10.820843 11.835727 11.699296 10.512292 9.362627 30 C 10.278482 11.387187 11.411153 10.322173 9.090530 31 C 8.922159 10.050145 10.129319 9.089878 7.830301 32 H 8.945951 9.509492 9.230387 8.339609 7.699771 33 H 8.978983 10.029804 10.218216 9.385265 8.257449 34 H 5.153454 6.031263 5.848691 4.709237 3.525521 35 H 6.801672 8.063661 8.378197 7.512119 6.140204 36 H 2.910890 4.235713 5.266984 5.287550 4.292788 37 H 1.080678 2.126283 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399314 2.150517 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290056 9.091654 8.712549 7.427749 6.432356 42 H 11.895511 12.901768 12.739632 11.533219 10.403167 43 H 10.988156 12.147116 12.256035 11.217126 9.955623 44 H 6.706025 7.876836 8.209113 7.450273 6.202373 45 H 5.305792 6.352949 6.569269 5.800814 4.634858 46 H 6.365129 7.340222 7.213013 6.060441 4.840769 47 H 6.750590 7.895013 8.042827 7.080935 5.780476 48 H 7.781875 8.869207 8.853069 7.736152 6.466582 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398479 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380328 32 H 5.149604 5.149210 5.730157 6.280989 6.275856 33 H 3.380943 4.288257 4.716030 4.429908 3.545434 34 H 3.182047 3.591199 4.972927 5.854772 5.615181 35 H 2.708617 3.937673 4.875913 4.948123 4.036924 36 H 7.235135 8.258241 9.529979 9.937618 9.111300 37 H 8.323990 9.154082 10.513236 11.133269 10.468558 38 H 10.034906 10.648846 12.031288 12.830909 12.334178 39 H 8.109398 8.183257 9.480722 10.594538 10.544408 40 H 5.853434 6.107317 7.455470 8.452924 8.277086 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896235 4.194362 5.172798 5.233397 4.260445 45 H 3.444034 4.433389 5.669200 6.124975 5.452126 46 H 3.360003 3.612949 4.718062 5.485957 5.324530 47 H 3.996496 4.612452 5.524011 5.913600 5.448414 48 H 2.664220 3.039709 3.796373 4.215549 3.950411 31 32 33 34 35 31 C 0.000000 32 H 5.733459 0.000000 33 H 2.923022 4.152120 0.000000 34 H 4.416674 5.373893 5.236191 0.000000 35 H 2.802293 7.008351 4.401447 3.493624 0.000000 36 H 7.761631 9.337907 8.024360 5.258287 5.199080 37 H 9.094271 9.389672 9.049110 5.699767 6.827041 38 H 10.982666 10.326619 10.833212 7.060550 8.936074 39 H 9.384639 8.349629 9.759166 4.970022 8.039361 40 H 7.073596 7.171873 7.730703 2.701222 5.585704 41 H 3.358152 5.069537 4.986199 3.153181 4.414159 42 H 3.376682 6.966355 5.203485 6.903964 5.945639 43 H 2.129215 6.955933 3.776915 6.532769 4.528224 44 H 2.969390 5.152375 2.546127 3.532446 2.452454 45 H 4.131318 4.677439 3.708977 2.391549 3.254606 46 H 4.352973 7.437633 6.384559 2.558646 3.053945 47 H 4.501067 8.581885 6.690661 3.844833 2.509811 48 H 3.199776 7.601557 5.768443 3.657287 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266496 0.000000 38 H 4.687852 2.450184 0.000000 39 H 6.302267 4.943056 4.290438 0.000000 40 H 4.766382 4.285162 4.942096 2.466783 0.000000 41 H 8.179013 8.846171 10.141876 7.359693 5.433498 42 H 10.992789 12.211354 13.901702 11.576826 9.474479 43 H 9.606766 11.093465 13.060329 11.493233 9.188465 44 H 5.523671 6.713992 8.682910 7.990017 5.784096 45 H 4.824714 5.494387 7.201964 6.325323 4.279374 46 H 5.801815 6.805602 8.361162 6.284909 3.967186 47 H 5.430302 6.940086 8.820111 7.494071 5.126244 48 H 6.718571 8.074007 9.858516 7.989551 5.623308 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653856 6.242870 4.712692 0.000000 45 H 4.477374 7.181867 6.118684 1.767529 0.000000 46 H 3.373988 6.437831 6.188007 4.650855 4.329038 47 H 4.722758 6.817270 6.074883 4.768515 4.904864 48 H 3.317562 5.104881 4.705938 4.427620 4.775500 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390044 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4046641652 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3648190116 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000003 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= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 210. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2406 1383. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 210. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 3135 2648. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000030 0.000004427 0.000001544 2 9 0.000002380 0.000003537 0.000001620 3 9 -0.000001768 -0.000001428 -0.000000794 4 8 -0.000000697 -0.000000917 -0.000000439 5 7 0.000003705 -0.000000838 0.000000418 6 7 0.000003694 -0.000002994 -0.000000387 7 7 0.000005830 -0.000002394 0.000000143 8 7 -0.000001198 0.000000879 0.000000036 9 7 -0.000003199 -0.000006355 -0.000002646 10 6 0.000004769 -0.000003502 -0.000000209 11 6 0.000005039 -0.000000653 0.000000635 12 6 0.000002498 0.000000467 0.000000607 13 6 0.000000156 0.000000728 0.000000266 14 6 -0.000000753 0.000002553 0.000000721 15 6 -0.000003028 0.000002761 0.000000406 16 6 -0.000000767 0.000002360 0.000000683 17 6 -0.000000392 0.000002871 0.000000885 18 6 -0.000001033 0.000001163 0.000000275 19 6 -0.000003078 -0.000004876 -0.000002491 20 6 -0.000001482 -0.000000434 -0.000000415 21 6 -0.000000959 -0.000000426 -0.000000257 22 6 -0.000001296 -0.000001954 -0.000000920 23 6 -0.000002334 -0.000003551 -0.000001505 24 6 -0.000002927 -0.000003586 -0.000001618 25 6 -0.000002370 -0.000002060 -0.000001140 26 6 0.000000308 0.000000847 0.000000338 27 6 -0.000000753 -0.000000410 -0.000000283 28 6 -0.000000757 -0.000000153 -0.000000246 29 6 0.000000314 0.000001211 0.000000502 30 6 0.000001332 0.000002521 0.000001095 31 6 0.000001312 0.000002348 0.000000956 32 1 0.000005156 -0.000005197 -0.000000847 33 1 0.000005403 0.000000841 0.000001247 34 1 -0.000001044 -0.000000937 -0.000000504 35 1 -0.000000002 0.000003775 0.000001302 36 1 -0.000000128 0.000003480 0.000001169 37 1 -0.000000190 0.000000809 0.000000239 38 1 -0.000001023 -0.000001840 -0.000000844 39 1 -0.000003696 -0.000004772 -0.000002290 40 1 -0.000002863 -0.000002095 -0.000001222 41 1 -0.000001590 -0.000001513 -0.000000794 42 1 0.000000274 0.000001338 0.000000504 43 1 0.000002196 0.000003637 0.000001628 44 1 0.000003243 0.000001856 0.000001225 45 1 0.000002359 -0.000000052 0.000000420 46 1 -0.000003811 0.000001503 -0.000000168 47 1 -0.000003765 0.000004070 0.000000710 48 1 -0.000003093 0.000002954 0.000000446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006355 RMS 0.000002237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000035 Search for a local minimum. Step number 162 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 DE= 1.27D-11 DEPred=-1.10D-11 R=-1.16D+00 Trust test=-1.16D+00 RLast= 2.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-1.68636155D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052724D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000699 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 -0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 -0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65388 R6 1.83695 0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 -0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 -0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 -0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 -0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 -0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 -0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 -0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 -0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 -0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85595 -0.00000 0.00000 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0.00000 0.00000 -0.01043 D103 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D104 3.13706 0.00000 0.00000 0.00000 0.00000 3.13706 D105 0.02911 -0.00000 0.00000 -0.00000 -0.00000 0.02911 D106 -3.13400 -0.00000 0.00000 -0.00000 -0.00000 -3.13400 D107 -3.11849 -0.00000 0.00000 -0.00000 -0.00000 -3.11849 D108 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D109 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D110 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D111 0.00276 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D112 -3.14010 0.00000 0.00000 -0.00000 -0.00000 -3.14010 D113 -3.13831 -0.00000 0.00000 -0.00000 -0.00000 -3.13831 D114 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00169 D115 0.00455 -0.00000 0.00000 -0.00000 -0.00000 0.00455 D116 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D117 -0.00481 0.00000 0.00000 0.00000 0.00000 -0.00481 D118 3.13355 0.00000 0.00000 0.00000 0.00000 3.13356 D119 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12212 0.00000 0.00000 0.00000 0.00000 3.12212 D122 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D123 -0.01631 0.00000 0.00000 0.00000 0.00000 -0.01631 D124 -3.13658 0.00000 0.00000 0.00000 0.00000 -3.13658 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 0.000007 0.000004 NO Predicted change in Energy=-3.674171D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901838 8.101477 6.704202 2 9 0 -1.704624 11.027363 3.033246 3 9 0 2.317922 9.179443 -0.077773 4 8 0 1.178727 8.316903 4.486448 5 7 0 1.080397 11.284857 4.982750 6 7 0 2.362987 11.070279 5.339861 7 7 0 2.165371 13.019810 4.214707 8 7 0 -0.479054 7.325823 6.511559 9 7 0 3.573589 4.012773 12.031498 10 6 0 2.969500 12.137809 4.858356 11 6 0 0.983826 12.443672 4.310764 12 6 0 0.046626 10.313044 5.239232 13 6 0 0.063799 9.133619 4.237088 14 6 0 -1.256565 8.316970 4.394167 15 6 0 -1.258387 7.086940 3.485867 16 6 0 -1.425893 7.893478 5.822666 17 6 0 -2.170082 7.374660 8.070928 18 6 0 -0.876432 7.028211 7.795199 19 6 0 2.818876 4.523989 11.315290 20 6 0 0.069649 6.386335 8.713029 21 6 0 -0.205995 6.278582 10.080086 22 6 0 0.689037 5.667142 10.935961 23 6 0 1.889060 5.153216 10.434087 24 6 0 2.177860 5.258780 9.070994 25 6 0 1.273030 5.869941 8.223218 26 6 0 0.190197 9.631057 2.809689 27 6 0 1.219915 9.176782 1.992222 28 6 0 1.314259 9.633882 0.690920 29 6 0 0.417205 10.536738 0.151825 30 6 0 -0.612058 11.000288 0.959351 31 6 0 -0.703512 10.541400 2.257952 32 1 0 4.029052 12.287942 4.982867 33 1 0 0.047252 12.817220 3.931569 34 1 0 1.001545 7.861356 5.326690 35 1 0 -2.084779 8.971392 4.123434 36 1 0 -2.727153 7.231296 8.980373 37 1 0 -1.121336 6.686770 10.484313 38 1 0 0.469750 5.590320 11.990846 39 1 0 3.104876 4.860965 8.684487 40 1 0 1.490021 5.946602 7.168355 41 1 0 1.939322 8.473077 2.378992 42 1 0 0.526709 10.869007 -0.869541 43 1 0 -1.338838 11.711826 0.596621 44 1 0 -0.907934 10.830790 5.206127 45 1 0 0.197125 9.919342 6.241630 46 1 0 -0.406011 6.452276 3.720476 47 1 0 -2.172327 6.512833 3.626472 48 1 0 -1.194024 7.384735 2.440860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844590 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649286 4.215697 4.782662 0.000000 5 N 5.381032 3.409283 5.618997 3.010770 0.000000 6 N 6.196257 4.676299 5.738297 3.116386 1.348558 7 N 7.487602 4.510272 5.761690 4.812966 2.185662 8 N 2.551202 5.225140 7.394477 2.798492 4.521404 9 N 9.328919 12.571099 13.225189 9.010476 10.429959 10 C 7.360145 5.139217 5.791532 4.236095 2.076466 11 C 6.299332 3.296323 5.629766 4.135102 1.343035 12 C 3.966183 2.905771 5.891892 2.415143 1.441834 13 C 3.993367 2.857066 4.868387 1.404375 2.493453 14 C 2.844227 3.065795 5.789565 2.437040 3.823110 15 C 3.753384 3.991357 5.465171 2.907490 5.033197 16 C 1.731700 4.204735 7.105283 2.957840 4.299814 17 C 1.712212 6.239963 9.476326 4.995082 5.949126 18 C 2.538591 6.273381 8.764439 4.102711 5.464255 19 C 8.172339 11.460724 12.317715 7.981815 9.425111 20 C 3.975781 7.546332 9.493913 4.777147 6.239560 21 C 4.689042 8.628718 10.861274 6.112365 7.259506 22 C 6.060376 9.844516 11.674411 6.989796 8.194670 23 C 6.749592 10.109037 11.264707 6.774061 8.244273 24 C 6.283786 9.208944 9.954454 5.600754 7.364223 25 C 4.971588 7.899446 8.997281 4.467658 6.313403 26 C 5.202647 2.364317 3.615052 2.348556 2.872230 27 C 6.351999 3.614043 2.343183 2.638607 3.661516 28 C 7.502220 4.067178 1.343407 4.019805 4.604369 29 C 7.738230 3.611850 2.346847 4.929152 4.933289 30 C 6.830045 2.344243 3.602206 4.779945 4.374142 31 C 5.527658 1.356269 4.054578 3.668434 3.340596 32 H 8.278087 6.185881 6.180680 4.913240 3.114602 33 H 6.214729 2.660759 5.870621 4.673434 2.126149 34 H 4.146276 4.754665 5.716504 0.972072 3.441638 35 H 2.843361 2.357976 6.089106 3.348225 4.013587 36 H 2.443089 7.129096 10.549790 6.052257 6.849072 37 H 4.411443 8.642881 11.384182 6.627369 7.500482 38 H 6.754415 10.701773 12.725923 8.015791 9.050638 39 H 7.106551 9.648434 9.800293 5.768630 7.685555 40 H 4.913996 7.288280 7.977659 3.592750 5.782874 41 H 6.502489 4.497863 2.584180 2.245944 3.927265 42 H 8.762177 4.498407 2.586498 5.968667 5.893116 43 H 7.264994 2.557231 4.498852 5.744075 5.027239 44 H 3.697166 2.322664 6.407238 3.345403 2.051715 45 H 3.622455 3.890770 6.706719 2.571384 2.056594 46 H 4.225120 4.805216 5.411464 2.564165 5.211198 47 H 3.539548 4.577297 6.402701 3.901768 5.932277 48 H 4.648272 3.725637 4.679558 3.268534 5.181230 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844691 6.685058 0.000000 9 N 9.800610 12.008830 7.607229 0.000000 10 C 1.318834 1.356036 6.146610 10.855187 0.000000 11 C 2.201665 1.318032 5.759852 11.721631 2.082381 12 C 2.439070 3.586825 3.289171 9.913009 3.466702 13 C 3.202035 4.418097 2.955679 9.964663 4.225426 14 C 4.645019 5.818810 2.463787 10.009261 5.716109 15 C 5.693736 6.888560 3.133566 10.287191 6.728300 16 C 4.967976 6.462351 1.301272 8.865905 6.185767 17 C 6.454847 8.095326 2.300780 7.744556 7.708664 18 C 5.732437 7.613917 1.376304 6.844106 7.037345 19 C 8.875106 11.091633 6.465481 1.159261 9.984235 20 C 6.211039 8.284319 2.455643 5.378069 7.506470 21 C 7.213167 9.245010 3.729029 4.819455 8.466450 22 C 7.956905 10.070578 4.867339 3.501110 9.165551 23 C 7.822237 10.031965 5.070938 2.586497 9.002259 24 C 6.908629 9.155177 4.228779 3.502167 8.105187 25 C 6.045269 8.245305 2.849416 4.821269 7.313445 26 C 3.632375 4.166417 4.412012 11.316104 4.266774 27 C 4.012310 4.538963 5.170779 11.532294 4.476991 28 C 4.977521 4.960441 6.513290 12.857299 5.135854 29 C 5.566547 5.072350 7.180493 13.915872 5.588297 30 C 5.295720 4.731798 6.659310 13.745451 5.415140 31 C 4.379645 4.266368 5.336993 12.507548 4.775106 32 H 2.094258 2.144530 6.876231 10.879754 1.077355 33 H 3.224549 2.146541 6.090057 12.472457 3.140075 34 H 3.485812 5.403762 1.970504 8.147481 4.730775 35 H 5.066325 5.870417 3.315025 10.915241 6.009330 36 H 7.341706 8.952947 3.340348 7.705038 8.574191 37 H 7.604016 9.498305 4.074762 5.620174 8.837430 38 H 8.823260 10.887644 5.825357 3.481971 9.999539 39 H 7.091721 9.350313 4.862272 3.484480 8.222533 40 H 5.509767 7.694829 2.492165 5.633037 6.771705 41 H 3.961274 4.908535 4.923703 10.758067 4.542991 42 H 6.478356 5.758536 8.249022 14.924082 6.354989 43 H 6.050902 5.203926 7.413687 14.634335 6.075000 44 H 3.282402 3.901272 3.764690 10.637438 4.106548 45 H 2.613197 4.194676 2.693775 8.933680 3.810656 46 H 5.622785 7.070273 2.925503 9.532128 6.709257 47 H 6.653953 7.842346 3.442652 10.483811 7.719862 48 H 5.885556 6.796038 4.133430 11.228561 6.765421 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436325 1.547783 0.000000 14 C 4.696379 2.529180 1.560433 0.000000 15 C 5.865369 3.896806 2.549785 1.529047 0.000000 16 C 5.366270 2.891887 2.504235 1.499542 2.477738 17 C 7.055554 4.643963 4.773101 3.903977 4.683669 18 C 6.702914 4.263230 4.239921 3.656831 4.326624 19 C 10.730898 8.838383 8.884824 8.882447 9.191989 20 C 7.543672 5.242789 5.251824 4.913121 5.438543 21 C 8.526962 6.306708 6.508814 6.130938 6.726418 22 C 9.481640 7.379012 7.568507 7.321340 7.830210 23 C 9.563748 7.550159 7.588016 7.508989 7.869146 24 C 8.701045 6.691050 6.546013 6.559002 6.807614 25 C 7.655382 5.490847 5.291793 5.200811 5.507418 26 C 3.285404 2.527529 1.516868 2.516052 3.004687 27 C 4.012972 3.634663 2.525448 3.555498 3.569369 28 C 4.594277 4.770252 3.793312 4.696534 4.573527 29 C 4.610232 5.105789 4.333937 5.072115 5.081787 30 C 3.982734 4.384467 3.832074 4.406081 4.702693 31 C 3.267995 3.082675 2.547075 3.133268 3.707958 32 H 3.122398 4.452602 5.121442 6.637238 7.566270 33 H 1.077265 2.825046 3.696286 4.708098 5.894018 34 H 4.693617 2.632546 1.919702 2.485205 3.015898 35 H 4.637689 2.754619 2.157689 1.089726 2.154199 36 H 7.921204 5.584546 5.822972 4.937064 5.689262 37 H 8.699790 6.482660 6.813182 6.306007 7.011217 38 H 10.306132 8.250300 8.534667 8.253746 8.806872 39 H 9.006983 7.137775 6.876269 7.026591 7.142736 40 H 7.115755 4.987055 4.558894 4.567110 4.734430 41 H 4.517780 3.892140 2.721474 3.781401 3.656760 42 H 5.433608 6.152779 5.413272 6.115520 6.038227 43 H 4.441310 5.042811 4.676275 5.094426 5.453787 44 H 2.642313 1.086435 2.182589 2.664604 4.135036 45 H 3.274046 1.087406 2.157157 2.844983 4.211323 46 H 6.178747 4.173372 2.770778 2.157402 1.088295 47 H 6.753104 4.686828 3.498804 2.163998 1.088418 48 H 5.816564 4.236165 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598630 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713987 3.015915 2.496426 3.708662 1.398727 22 C 5.964503 4.393017 3.763986 2.446815 2.417087 23 C 6.305803 5.195764 4.257615 1.427237 2.791573 24 C 5.520897 4.937781 3.753298 2.446974 2.417452 25 C 4.140234 3.760637 2.478907 3.709735 1.398107 26 C 3.835226 6.192163 5.724318 10.263399 6.737372 27 C 4.829023 7.189603 6.533419 10.541573 7.367425 28 C 6.072253 8.468131 7.877780 11.884954 8.743560 29 C 6.522444 8.910948 8.509079 12.905198 9.520550 30 C 5.828073 8.133090 7.910506 12.686971 9.048360 31 C 4.498946 6.780100 6.559992 11.430303 7.715592 32 H 7.054998 8.491509 7.722548 10.091733 8.026204 33 H 5.476280 7.188346 7.020930 11.444603 8.013685 34 H 2.477797 4.222196 3.211614 7.092534 3.809384 35 H 2.117408 4.259054 4.326420 9.774867 5.691086 36 H 3.478919 1.076091 2.207046 6.598469 2.933860 37 H 4.824920 2.719832 2.721745 4.570932 2.155494 38 H 6.851602 5.051568 4.634997 2.666802 3.396735 39 H 6.157436 5.875397 4.619373 2.667672 3.397083 40 H 3.755497 4.031171 2.676362 4.581131 2.144025 41 H 4.849690 7.105762 6.273070 9.809502 6.926052 42 H 7.579714 9.970714 9.581140 13.927793 10.589094 43 H 6.472937 8.681431 8.600558 13.558815 9.809219 44 H 3.045687 4.663147 4.600423 9.538697 5.745191 45 H 2.629419 3.927520 3.453222 7.856555 4.313491 46 H 2.745255 4.784264 4.142024 8.473452 5.015595 47 H 2.699372 4.527245 4.395821 9.380060 5.560173 48 H 3.427709 5.714058 5.375585 10.150997 6.475629 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015905 9.055262 9.003813 7.891233 6.680181 27 C 8.708980 9.622363 9.375602 8.147233 7.054313 28 C 10.085914 11.003944 10.739463 9.492785 8.420479 29 C 10.820844 11.835728 11.699298 10.512295 9.362629 30 C 10.278483 11.387188 11.411155 10.322176 9.090533 31 C 8.922159 10.050146 10.129321 9.089880 7.830303 32 H 8.945931 9.509470 9.230367 8.339593 7.699758 33 H 8.978986 10.029807 10.218217 9.385266 8.257450 34 H 5.153456 6.031265 5.848693 4.709239 3.525523 35 H 6.801673 8.063662 8.378198 7.512119 6.140204 36 H 2.910889 4.235713 5.266984 5.287551 4.292789 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290057 9.091655 8.712552 7.427752 6.432359 42 H 11.895512 12.901769 12.739634 11.533222 10.403170 43 H 10.988157 12.147117 12.256037 11.217129 9.955625 44 H 6.706027 7.876838 8.209116 7.450277 6.202376 45 H 5.305789 6.352947 6.569269 5.800815 4.634859 46 H 6.365126 7.340218 7.213008 6.060435 4.840763 47 H 6.750591 7.895013 8.042825 7.080932 5.780473 48 H 7.781873 8.869204 8.853065 7.736147 6.466577 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385750 1.380328 32 H 5.149616 5.149226 5.730179 6.281013 6.275877 33 H 3.380930 4.288240 4.716011 4.429890 3.545421 34 H 3.182047 3.591198 4.972927 5.854772 5.615181 35 H 2.708616 3.937671 4.875911 4.948123 4.036924 36 H 7.235132 8.258239 9.529977 9.937616 9.111297 37 H 8.323990 9.154083 10.513237 11.133270 10.468558 38 H 10.034907 10.648847 12.031289 12.830910 12.334178 39 H 8.109401 8.183261 9.480725 10.594541 10.544411 40 H 5.853437 6.107321 7.455473 8.452927 8.277089 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400768 3.862819 3.371301 2.159251 1.079847 44 H 2.896234 4.194362 5.172797 5.233396 4.260444 45 H 3.444035 4.433391 5.669202 6.124976 5.452127 46 H 3.360007 3.612952 4.718066 5.485963 5.324536 47 H 3.996495 4.612450 5.524011 5.913600 5.448415 48 H 2.664220 3.039705 3.796372 4.215551 3.950415 31 32 33 34 35 31 C 0.000000 32 H 5.733475 0.000000 33 H 2.923012 4.152120 0.000000 34 H 4.416674 5.373888 5.236185 0.000000 35 H 2.802293 7.008356 4.401450 3.493623 0.000000 36 H 7.761627 9.337881 8.024356 5.258286 5.199080 37 H 9.094271 9.389651 9.049115 5.699768 6.827042 38 H 10.982667 10.326594 10.833215 7.060552 8.936075 39 H 9.384642 8.349615 9.759164 4.970024 8.039361 40 H 7.073600 7.171864 7.730703 2.701225 5.585704 41 H 3.358152 5.069549 4.986181 3.153181 4.414157 42 H 3.376682 6.966381 5.203467 6.903964 5.945638 43 H 2.129215 6.955955 3.776906 6.532769 4.528225 44 H 2.969389 5.152375 2.546131 3.532448 2.452459 45 H 4.131318 4.677436 3.708981 2.391551 3.254604 46 H 4.352978 7.437635 6.384553 2.558641 3.053945 47 H 4.501068 8.581887 6.690659 3.844830 2.509810 48 H 3.199780 7.601563 5.768438 3.657281 2.478302 36 37 38 39 40 36 H 0.000000 37 H 2.266494 0.000000 38 H 4.687851 2.450183 0.000000 39 H 6.302268 4.943056 4.290438 0.000000 40 H 4.766383 4.285162 4.942096 2.466783 0.000000 41 H 8.179012 8.846172 10.141877 7.359696 5.433502 42 H 10.992787 12.211354 13.901703 11.576829 9.474482 43 H 9.606762 11.093465 13.060329 11.493236 9.188468 44 H 5.523663 6.713993 8.682912 7.990021 5.784101 45 H 4.824698 5.494382 7.201962 6.325326 4.279377 46 H 5.801818 6.805599 8.361157 6.284903 3.967179 47 H 5.430311 6.940088 8.820111 7.494067 5.126240 48 H 6.718576 8.074006 9.858514 7.989545 5.623302 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653855 6.242868 4.712691 0.000000 45 H 4.477376 7.181869 6.118685 1.767529 0.000000 46 H 3.373989 6.437836 6.188013 4.650858 4.329034 47 H 4.722755 6.817271 6.074885 4.768517 4.904861 48 H 3.317556 5.104883 4.705944 4.427623 4.775498 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390045 0.0703934 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4047093108 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3648641576 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000010 0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2890. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3089 784. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2890. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2749 2633. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000024 0.000004226 0.000001428 2 9 0.000002422 0.000003537 0.000001647 3 9 -0.000001767 -0.000001430 -0.000000797 4 8 -0.000000768 -0.000000973 -0.000000477 5 7 0.000003756 -0.000000989 0.000000339 6 7 0.000003557 -0.000002799 -0.000000248 7 7 0.000005807 -0.000002239 0.000000376 8 7 -0.000001184 0.000000904 0.000000115 9 7 -0.000003276 -0.000006286 -0.000002775 10 6 0.000004936 -0.000003719 -0.000000539 11 6 0.000005046 -0.000000641 0.000000638 12 6 0.000002413 0.000000468 0.000000554 13 6 0.000000276 0.000000706 0.000000299 14 6 -0.000000816 0.000002540 0.000000736 15 6 -0.000002998 0.000002793 0.000000413 16 6 -0.000000687 0.000002480 0.000000719 17 6 -0.000000331 0.000002988 0.000000960 18 6 -0.000001001 0.000001101 0.000000186 19 6 -0.000002729 -0.000005165 -0.000002058 20 6 -0.000001468 -0.000000454 -0.000000432 21 6 -0.000000981 -0.000000382 -0.000000355 22 6 -0.000001507 -0.000001857 -0.000000887 23 6 -0.000002417 -0.000003470 -0.000001679 24 6 -0.000002907 -0.000003533 -0.000001818 25 6 -0.000002505 -0.000002017 -0.000001129 26 6 0.000000285 0.000000889 0.000000350 27 6 -0.000000762 -0.000000372 -0.000000256 28 6 -0.000000719 -0.000000214 -0.000000168 29 6 0.000000284 0.000001234 0.000000458 30 6 0.000001350 0.000002499 0.000001102 31 6 0.000001315 0.000002283 0.000001045 32 1 0.000005159 -0.000005156 -0.000000837 33 1 0.000005403 0.000000791 0.000001242 34 1 -0.000000995 -0.000000923 -0.000000495 35 1 -0.000000036 0.000003817 0.000001292 36 1 -0.000000140 0.000003476 0.000001159 37 1 -0.000000173 0.000000798 0.000000239 38 1 -0.000001013 -0.000001869 -0.000000787 39 1 -0.000003656 -0.000004797 -0.000002284 40 1 -0.000002854 -0.000002090 -0.000001219 41 1 -0.000001571 -0.000001508 -0.000000796 42 1 0.000000269 0.000001340 0.000000498 43 1 0.000002191 0.000003634 0.000001630 44 1 0.000003139 0.000001861 0.000001192 45 1 0.000002387 0.000000000 0.000000404 46 1 -0.000003818 0.000001507 -0.000000166 47 1 -0.000003785 0.000004048 0.000000715 48 1 -0.000003107 0.000002963 0.000000464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006286 RMS 0.000002236 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 0.000000026 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= -3.55D-11 DEPred=-3.67D-12 R= 9.65D+00 Trust test= 9.65D+00 RLast= 4.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-9.94153552D-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= 2.11052726D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000592 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 -0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 -0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65388 R6 1.83695 -0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 -0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 -0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 -0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 -0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 -0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 -0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 -0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 -0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 -0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 -0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 -0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 -0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85595 0.00000 0.00000 -0.00000 -0.00000 1.85595 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12652 0.00000 0.00000 0.00000 0.00000 2.12652 A5 2.23828 -0.00000 0.00000 -0.00000 -0.00000 2.23828 A6 1.78433 0.00000 0.00000 0.00000 0.00000 1.78433 A7 1.78512 0.00000 0.00000 0.00000 0.00000 1.78512 A8 1.95843 -0.00000 0.00000 -0.00000 -0.00000 1.95843 A9 2.01205 -0.00000 0.00000 -0.00000 -0.00000 2.01205 A10 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A11 2.15007 0.00000 0.00000 -0.00000 -0.00000 2.15007 A12 1.92748 0.00000 0.00000 -0.00000 -0.00000 1.92748 A13 2.13866 -0.00000 0.00000 0.00000 0.00000 2.13866 A14 2.21698 0.00000 0.00000 -0.00000 -0.00000 2.21698 A15 1.97194 -0.00000 0.00000 -0.00000 -0.00000 1.97194 A16 1.87898 0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.88470 0.00000 0.00000 0.00000 0.00000 1.88470 A18 1.93174 0.00000 0.00000 0.00000 0.00000 1.93174 A19 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A20 1.89888 -0.00000 0.00000 0.00000 0.00000 1.89888 A21 1.91452 -0.00000 0.00000 0.00000 0.00000 1.91452 A22 1.92787 -0.00000 0.00000 -0.00000 -0.00000 1.92787 A23 1.86674 -0.00000 0.00000 -0.00000 -0.00000 1.86674 A24 1.90099 0.00000 0.00000 0.00000 0.00000 1.90099 A25 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A26 1.91438 -0.00000 0.00000 -0.00000 -0.00000 1.91438 A27 1.94144 -0.00000 0.00000 -0.00000 -0.00000 1.94144 A28 1.91691 0.00000 0.00000 0.00000 0.00000 1.91691 A29 1.87947 0.00000 0.00000 0.00000 0.00000 1.87947 A30 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A31 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A32 1.89700 -0.00000 0.00000 -0.00000 -0.00000 1.89700 A33 1.91786 0.00000 0.00000 -0.00000 -0.00000 1.91786 A34 1.92685 -0.00000 0.00000 0.00000 0.00000 1.92685 A35 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A36 1.89886 0.00000 0.00000 0.00000 0.00000 1.89886 A37 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A38 1.89439 0.00000 0.00000 -0.00000 -0.00000 1.89439 A39 1.98566 0.00000 0.00000 0.00000 0.00000 1.98566 A40 2.14989 -0.00000 0.00000 -0.00000 -0.00000 2.14989 A41 2.14761 0.00000 0.00000 0.00000 0.00000 2.14761 A42 1.92937 -0.00000 0.00000 -0.00000 -0.00000 1.92937 A43 2.10588 -0.00000 0.00000 -0.00000 -0.00000 2.10588 A44 2.24779 0.00000 0.00000 0.00000 0.00000 2.24779 A45 1.98937 0.00000 0.00000 0.00000 0.00000 1.98937 A46 2.08545 -0.00000 0.00000 0.00000 0.00000 2.08545 A47 2.20833 -0.00000 0.00000 -0.00000 -0.00000 2.20833 A48 2.11579 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A49 2.09186 -0.00000 0.00000 0.00000 0.00000 2.09186 A50 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 A51 2.10838 0.00000 0.00000 0.00000 0.00000 2.10838 A52 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A53 2.07639 -0.00000 0.00000 0.00000 0.00000 2.07639 A54 2.09019 -0.00000 0.00000 0.00000 0.00000 2.09019 A55 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A56 2.09266 -0.00000 0.00000 -0.00000 -0.00000 2.09266 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A59 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A60 2.09020 -0.00000 0.00000 0.00000 0.00000 2.09020 A61 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A62 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A63 2.10810 0.00000 0.00000 0.00000 0.00000 2.10810 A64 2.08179 -0.00000 0.00000 0.00000 0.00000 2.08179 A65 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A66 2.10319 -0.00000 0.00000 -0.00000 -0.00000 2.10319 A67 2.13501 -0.00000 0.00000 -0.00000 -0.00000 2.13501 A68 2.04497 0.00000 0.00000 0.00000 0.00000 2.04497 A69 2.08945 -0.00000 0.00000 -0.00000 -0.00000 2.08945 A70 2.09013 0.00000 0.00000 0.00000 0.00000 2.09013 A71 2.10361 0.00000 0.00000 -0.00000 -0.00000 2.10361 A72 2.06888 0.00000 0.00000 -0.00000 -0.00000 2.06888 A73 2.07449 0.00000 0.00000 -0.00000 -0.00000 2.07449 A74 2.13982 -0.00000 0.00000 0.00000 0.00000 2.13982 A75 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 A76 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A77 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0.00000 -0.00000 -0.00000 -0.01043 D103 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D104 3.13706 -0.00000 0.00000 -0.00000 -0.00000 3.13706 D105 0.02911 0.00000 0.00000 0.00000 0.00000 0.02911 D106 -3.13400 0.00000 0.00000 0.00000 0.00000 -3.13400 D107 -3.11849 0.00000 0.00000 0.00000 0.00000 -3.11849 D108 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D109 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D110 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D111 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D112 -3.14010 -0.00000 0.00000 0.00000 0.00000 -3.14010 D113 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13831 D114 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00169 D115 0.00455 0.00000 0.00000 0.00000 0.00000 0.00455 D116 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D117 -0.00481 -0.00000 0.00000 -0.00000 -0.00000 -0.00481 D118 3.13356 -0.00000 0.00000 -0.00000 -0.00000 3.13355 D119 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12212 -0.00000 0.00000 -0.00000 -0.00000 3.12212 D122 0.00185 0.00000 0.00000 -0.00000 -0.00000 0.00185 D123 -0.01631 -0.00000 0.00000 -0.00000 -0.00000 -0.01631 D124 -3.13658 -0.00000 0.00000 -0.00000 -0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.849195D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901843 8.101464 6.704198 2 9 0 -1.704621 11.027367 3.033248 3 9 0 2.317918 9.179440 -0.077775 4 8 0 1.178727 8.316902 4.486447 5 7 0 1.080400 11.284856 4.982749 6 7 0 2.362992 11.070275 5.339853 7 7 0 2.165374 13.019809 4.214706 8 7 0 -0.479053 7.325827 6.511561 9 7 0 3.573590 4.012778 12.031501 10 6 0 2.969505 12.137804 4.858347 11 6 0 0.983829 12.443673 4.310767 12 6 0 0.046629 10.313044 5.239233 13 6 0 0.063800 9.133619 4.237088 14 6 0 -1.256565 8.316972 4.394168 15 6 0 -1.258390 7.086943 3.485867 16 6 0 -1.425893 7.893478 5.822666 17 6 0 -2.170085 7.374650 8.070925 18 6 0 -0.876433 7.028209 7.795198 19 6 0 2.818876 4.523993 11.315294 20 6 0 0.069648 6.386335 8.713029 21 6 0 -0.205999 6.278577 10.080086 22 6 0 0.689034 5.667138 10.935961 23 6 0 1.889060 5.153219 10.434089 24 6 0 2.177864 5.258789 9.070998 25 6 0 1.273034 5.869949 8.223221 26 6 0 0.190197 9.631057 2.809689 27 6 0 1.219913 9.176781 1.992222 28 6 0 1.314257 9.633880 0.690919 29 6 0 0.417203 10.536738 0.151825 30 6 0 -0.612058 11.000290 0.959352 31 6 0 -0.703511 10.541402 2.257953 32 1 0 4.029057 12.287935 4.982855 33 1 0 0.047253 12.817224 3.931577 34 1 0 1.001546 7.861356 5.326690 35 1 0 -2.084779 8.971395 4.123437 36 1 0 -2.727159 7.231280 8.980368 37 1 0 -1.121343 6.686759 10.484311 38 1 0 0.469743 5.590312 11.990845 39 1 0 3.104883 4.860979 8.684492 40 1 0 1.490027 5.946614 7.168358 41 1 0 1.939320 8.473075 2.378991 42 1 0 0.526706 10.869007 -0.869541 43 1 0 -1.338838 11.711829 0.596623 44 1 0 -0.907931 10.830792 5.206129 45 1 0 0.197129 9.919343 6.241630 46 1 0 -0.406013 6.452279 3.720473 47 1 0 -2.172329 6.512836 3.626473 48 1 0 -1.194029 7.384739 2.440860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844597 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649289 4.215697 4.782661 0.000000 5 N 5.381044 3.409281 5.618997 3.010770 0.000000 6 N 6.196270 4.676296 5.738291 3.116384 1.348558 7 N 7.487615 4.510270 5.761692 4.812967 2.185662 8 N 2.551202 5.225139 7.394476 2.798491 4.521402 9 N 9.328919 12.571098 13.225190 9.010477 10.429958 10 C 7.360158 5.139213 5.791527 4.236094 2.076466 11 C 6.299344 3.296322 5.629770 4.135104 1.343035 12 C 3.966194 2.905770 5.891892 2.415144 1.441834 13 C 3.993371 2.857065 4.868387 1.404375 2.493453 14 C 2.844226 3.065795 5.789564 2.437040 3.823110 15 C 3.753378 3.991356 5.465169 2.907490 5.033197 16 C 1.731700 4.204736 7.105282 2.957840 4.299816 17 C 1.712212 6.239967 9.476326 4.995084 5.949135 18 C 2.538591 6.273382 8.764438 4.102712 5.464258 19 C 8.172339 11.460723 12.317717 7.981817 9.425110 20 C 3.975781 7.546332 9.493913 4.777148 6.239561 21 C 4.689041 8.628719 10.861275 6.112367 7.259511 22 C 6.060376 9.844517 11.674413 6.989798 8.194673 23 C 6.749592 10.109035 11.264709 6.774062 8.244272 24 C 6.283786 9.208941 9.954454 5.600753 7.364217 25 C 4.971588 7.899443 8.997280 4.467657 6.313398 26 C 5.202650 2.364317 3.615052 2.348555 2.872229 27 C 6.352000 3.614043 2.343183 2.638607 3.661516 28 C 7.502221 4.067178 1.343407 4.019805 4.604368 29 C 7.738231 3.611850 2.346847 4.929152 4.933288 30 C 6.830048 2.344243 3.602206 4.779945 4.374141 31 C 5.527662 1.356269 4.054578 3.668433 3.340595 32 H 8.278100 6.185877 6.180673 4.913238 3.114602 33 H 6.214740 2.660761 5.870630 4.673437 2.126149 34 H 4.146278 4.754665 5.716504 0.972072 3.441637 35 H 2.843361 2.357976 6.089105 3.348225 4.013587 36 H 2.443089 7.129101 10.549790 6.052259 6.849083 37 H 4.411442 8.642883 11.384184 6.627372 7.500491 38 H 6.754415 10.701774 12.725926 8.015794 9.050644 39 H 7.106550 9.648431 9.800292 5.768627 7.685546 40 H 4.913995 7.288276 7.977657 3.592746 5.782864 41 H 6.502489 4.497862 2.584180 2.245943 3.927265 42 H 8.762178 4.498407 2.586498 5.968666 5.893115 43 H 7.264998 2.557231 4.498852 5.744074 5.027237 44 H 3.697178 2.322664 6.407238 3.345404 2.051715 45 H 3.622469 3.890769 6.706719 2.571384 2.056594 46 H 4.225115 4.805215 5.411460 2.564164 5.211197 47 H 3.539537 4.577298 6.402699 3.901767 5.932277 48 H 4.648266 3.725636 4.679556 3.268535 5.181229 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844689 6.685056 0.000000 9 N 9.800610 12.008829 7.607229 0.000000 10 C 1.318834 1.356036 6.146608 10.855188 0.000000 11 C 2.201665 1.318032 5.759850 11.721629 2.082381 12 C 2.439070 3.586825 3.289168 9.913008 3.466703 13 C 3.202032 4.418098 2.955678 9.964663 4.225424 14 C 4.645018 5.818810 2.463787 10.009262 5.716108 15 C 5.693734 6.888560 3.133569 10.287195 6.728298 16 C 4.967977 6.462353 1.301272 8.865906 6.185769 17 C 6.454858 8.095335 2.300780 7.744556 7.708676 18 C 5.732442 7.613920 1.376304 6.844106 7.037350 19 C 8.875107 11.091632 6.465482 1.159261 9.984236 20 C 6.211041 8.284320 2.455643 5.378069 7.506473 21 C 7.213175 9.245015 3.729029 4.819456 8.466458 22 C 7.956912 10.070582 4.867339 3.501111 9.165558 23 C 7.822238 10.031965 5.070938 2.586498 9.002260 24 C 6.908624 9.155171 4.228779 3.502167 8.105182 25 C 6.045264 8.245300 2.849416 4.821269 7.313440 26 C 3.632370 4.166417 4.412011 11.316104 4.266771 27 C 4.012305 4.538965 5.170778 11.532296 4.476986 28 C 4.977516 4.960442 6.513290 12.857300 5.135848 29 C 5.566542 5.072351 7.180492 13.915873 5.588292 30 C 5.295716 4.731798 6.659308 13.745451 5.415135 31 C 4.379641 4.266367 5.336992 12.507548 4.775102 32 H 2.094259 2.144530 6.876229 10.879756 1.077355 33 H 3.224549 2.146541 6.090055 12.472454 3.140075 34 H 3.485810 5.403762 1.970504 8.147481 4.730773 35 H 5.066323 5.870416 3.315025 10.915241 6.009328 36 H 7.341721 8.952959 3.340348 7.705037 8.574206 37 H 7.604029 9.498315 4.074762 5.620175 8.837443 38 H 8.823270 10.887651 5.825357 3.481972 9.999550 39 H 7.091711 9.350303 4.862273 3.484480 8.222523 40 H 5.509755 7.694820 2.492166 5.633037 6.771694 41 H 3.961269 4.908537 4.923702 10.758068 4.542986 42 H 6.478351 5.758537 8.249021 14.924083 6.354984 43 H 6.050898 5.203925 7.413686 14.634335 6.074995 44 H 3.282403 3.901271 3.764687 10.637436 4.106548 45 H 2.613199 4.194675 2.693772 8.933678 3.810657 46 H 5.622782 7.070273 2.925508 9.532134 6.709253 47 H 6.653951 7.842346 3.442655 10.483815 7.719860 48 H 5.885553 6.796038 4.133433 11.228566 6.765418 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436326 1.547783 0.000000 14 C 4.696380 2.529180 1.560433 0.000000 15 C 5.865370 3.896806 2.549785 1.529047 0.000000 16 C 5.366272 2.891888 2.504235 1.499542 2.477738 17 C 7.055562 4.643971 4.773104 3.903977 4.683665 18 C 6.702916 4.263232 4.239922 3.656831 4.326624 19 C 10.730896 8.838382 8.884824 8.882448 9.191993 20 C 7.543672 5.242789 5.251824 4.913122 5.438544 21 C 8.526966 6.306711 6.508816 6.130938 6.726418 22 C 9.481642 7.379014 7.568508 7.321341 7.830211 23 C 9.563746 7.550158 7.588016 7.508990 7.869150 24 C 8.701039 6.691045 6.546011 6.559003 6.807619 25 C 7.655376 5.490843 5.291791 5.200811 5.507423 26 C 3.285406 2.527529 1.516868 2.516051 3.004686 27 C 4.012976 3.634663 2.525448 3.555497 3.569367 28 C 4.594281 4.770252 3.793312 4.696533 4.573525 29 C 4.610235 5.105789 4.333937 5.072114 5.081785 30 C 3.982736 4.384467 3.832074 4.406080 4.702691 31 C 3.267996 3.082675 2.547075 3.133268 3.707957 32 H 3.122399 4.452602 5.121440 6.637236 7.566267 33 H 1.077265 2.825046 3.696290 4.708100 5.894021 34 H 4.693617 2.632545 1.919702 2.485206 3.015901 35 H 4.637689 2.754618 2.157689 1.089726 2.154199 36 H 7.921215 5.584555 5.822976 4.937064 5.689258 37 H 8.699796 6.482665 6.813185 6.306007 7.011216 38 H 10.306137 8.250303 8.534669 8.253746 8.806873 39 H 9.006974 7.137769 6.876266 7.026591 7.142742 40 H 7.115746 4.987048 4.558890 4.567111 4.734437 41 H 4.517783 3.892139 2.721474 3.781400 3.656759 42 H 5.433611 6.152779 5.413272 6.115519 6.038224 43 H 4.441311 5.042811 4.676274 5.094425 5.453785 44 H 2.642312 1.086435 2.182589 2.664604 4.135036 45 H 3.274045 1.087406 2.157157 2.844984 4.211324 46 H 6.178747 4.173371 2.770777 2.157402 1.088295 47 H 6.753105 4.686828 3.498804 2.163998 1.088418 48 H 5.816565 4.236165 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598630 5.684847 0.000000 20 C 3.586408 2.530903 1.466113 4.218809 0.000000 21 C 4.713986 3.015914 2.496426 3.708662 1.398727 22 C 5.964502 4.393016 3.763986 2.446815 2.417087 23 C 6.305803 5.195764 4.257615 1.427237 2.791573 24 C 5.520898 4.937781 3.753298 2.446975 2.417452 25 C 4.140234 3.760637 2.478907 3.709736 1.398107 26 C 3.835226 6.192165 5.724318 10.263399 6.737372 27 C 4.829023 7.189604 6.533419 10.541574 7.367425 28 C 6.072252 8.468131 7.877780 11.884955 8.743560 29 C 6.522444 8.910949 8.509079 12.905199 9.520549 30 C 5.828073 8.133092 7.910506 12.686971 9.048359 31 C 4.498946 6.780103 6.559993 11.430303 7.715592 32 H 7.055000 8.491521 7.722553 10.091735 8.026207 33 H 5.476282 7.188353 7.020930 11.444600 8.013684 34 H 2.477798 4.222198 3.211615 7.092535 3.809385 35 H 2.117408 4.259054 4.326419 9.774867 5.691085 36 H 3.478919 1.076091 2.207046 6.598469 2.933860 37 H 4.824920 2.719832 2.721745 4.570932 2.155494 38 H 6.851602 5.051567 4.634997 2.666802 3.396735 39 H 6.157436 5.875397 4.619373 2.667673 3.397083 40 H 3.755497 4.031171 2.676362 4.581131 2.144025 41 H 4.849690 7.105763 6.273070 9.809504 6.926052 42 H 7.579714 9.970715 9.581140 13.927794 10.589094 43 H 6.472937 8.681433 8.600558 13.558815 9.809219 44 H 3.045688 4.663154 4.600425 9.538695 5.745190 45 H 2.629422 3.927529 3.453225 7.856553 4.313492 46 H 2.745255 4.784261 4.142026 8.473458 5.015598 47 H 2.699371 4.527238 4.395820 9.380064 5.560173 48 H 3.427709 5.714055 5.375585 10.151002 6.475631 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404398 1.382375 0.000000 26 C 8.015907 9.055263 9.003813 7.891232 6.680180 27 C 8.708981 9.622365 9.375603 8.147233 7.054312 28 C 10.085915 11.003946 10.739464 9.492784 8.420478 29 C 10.820845 11.835729 11.699299 10.512294 9.362628 30 C 10.278484 11.387189 11.411155 10.322174 9.090531 31 C 8.922160 10.050147 10.129320 9.089879 7.830301 32 H 8.945941 9.509479 9.230369 8.339588 7.699753 33 H 8.978987 10.029807 10.218214 9.385260 8.257445 34 H 5.153458 6.031267 5.848693 4.709238 3.525521 35 H 6.801673 8.063662 8.378198 7.512119 6.140204 36 H 2.910888 4.235712 5.266984 5.287550 4.292789 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150517 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290059 9.091657 8.712553 7.427751 6.432358 42 H 11.895513 12.901770 12.739635 11.533221 10.403168 43 H 10.988158 12.147118 12.256036 11.217127 9.955623 44 H 6.706029 7.876839 8.209114 7.450272 6.202372 45 H 5.305792 6.352949 6.569268 5.800810 4.634853 46 H 6.365128 7.340221 7.213013 6.060442 4.840769 47 H 6.750589 7.895012 8.042828 7.080937 5.780478 48 H 7.781874 8.869206 8.853069 7.736152 6.466582 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398479 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380328 32 H 5.149611 5.149219 5.730171 6.281006 6.275871 33 H 3.380936 4.288247 4.716019 4.429899 3.545428 34 H 3.182047 3.591198 4.972927 5.854772 5.615181 35 H 2.708617 3.937671 4.875911 4.948122 4.036924 36 H 7.235135 8.258241 9.529978 9.937617 9.111299 37 H 8.323993 9.154085 10.513239 11.133271 10.468560 38 H 10.034909 10.648849 12.031292 12.830912 12.334180 39 H 8.109398 8.183259 9.480724 10.594539 10.544409 40 H 5.853433 6.107318 7.455471 8.452924 8.277086 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896234 4.194362 5.172797 5.233396 4.260444 45 H 3.444034 4.433391 5.669202 6.124976 5.452126 46 H 3.360004 3.612949 4.718062 5.485959 5.324532 47 H 3.996495 4.612449 5.524009 5.913598 5.448414 48 H 2.664219 3.039705 3.796370 4.215548 3.950413 31 32 33 34 35 31 C 0.000000 32 H 5.733470 0.000000 33 H 2.923018 4.152119 0.000000 34 H 4.416674 5.373886 5.236186 0.000000 35 H 2.802293 7.008355 4.401452 3.493624 0.000000 36 H 7.761630 9.337897 8.024365 5.258288 5.199080 37 H 9.094274 9.389666 9.049119 5.699771 6.827041 38 H 10.982668 10.326607 10.833217 7.060554 8.936075 39 H 9.384639 8.349604 9.759157 4.970022 8.039361 40 H 7.073596 7.171852 7.730695 2.701221 5.585704 41 H 3.358152 5.069543 4.986188 3.153181 4.414157 42 H 3.376682 6.966374 5.203476 6.903964 5.945638 43 H 2.129215 6.955949 3.776912 6.532769 4.528225 44 H 2.969389 5.152375 2.546129 3.532447 2.452458 45 H 4.131318 4.677437 3.708979 2.391549 3.254605 46 H 4.352975 7.437631 6.384556 2.558644 3.053945 47 H 4.501068 8.581885 6.690661 3.844832 2.509811 48 H 3.199778 7.601559 5.768441 3.657284 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266493 0.000000 38 H 4.687850 2.450183 0.000000 39 H 6.302268 4.943056 4.290438 0.000000 40 H 4.766383 4.285162 4.942096 2.466783 0.000000 41 H 8.179013 8.846174 10.141880 7.359695 5.433499 42 H 10.992789 12.211356 13.901705 11.576827 9.474480 43 H 9.606765 11.093467 13.060331 11.493233 9.188465 44 H 5.523672 6.713997 8.682914 7.990015 5.784094 45 H 4.824710 5.494389 7.201966 6.325318 4.279367 46 H 5.801815 6.805599 8.361160 6.284911 3.967188 47 H 5.430303 6.940084 8.820109 7.494074 5.126248 48 H 6.718571 8.074005 9.858516 7.989552 5.623309 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653856 6.242869 4.712691 0.000000 45 H 4.477376 7.181868 6.118685 1.767529 0.000000 46 H 3.373986 6.437832 6.188010 4.650857 4.329035 47 H 4.722754 6.817269 6.074885 4.768518 4.904861 48 H 3.317556 5.104881 4.705941 4.427623 4.775498 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390044 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4046136068 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3647684560 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000004 -0.000003 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2908. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1366 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2908. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2406 1383. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 A.U. after 2 cycles NFock= 2 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 -0.000000008 0.000004448 0.000001527 2 9 0.000002364 0.000003532 0.000001628 3 9 -0.000001779 -0.000001412 -0.000000778 4 8 -0.000000775 -0.000000936 -0.000000454 5 7 0.000003719 -0.000001007 0.000000409 6 7 0.000003586 -0.000002889 -0.000000427 7 7 0.000005916 -0.000002399 0.000000095 8 7 -0.000001232 0.000000836 0.000000170 9 7 -0.000003318 -0.000006278 -0.000002777 10 6 0.000004808 -0.000003486 -0.000000185 11 6 0.000005074 -0.000000593 0.000000709 12 6 0.000002520 0.000000478 0.000000608 13 6 0.000000293 0.000000674 0.000000301 14 6 -0.000000831 0.000002547 0.000000686 15 6 -0.000003039 0.000002765 0.000000397 16 6 -0.000000718 0.000002338 0.000000680 17 6 -0.000000345 0.000002843 0.000000928 18 6 -0.000000948 0.000001181 0.000000163 19 6 -0.000002525 -0.000005253 -0.000001939 20 6 -0.000001485 -0.000000443 -0.000000387 21 6 -0.000000967 -0.000000368 -0.000000423 22 6 -0.000001661 -0.000001791 -0.000000811 23 6 -0.000002503 -0.000003434 -0.000001699 24 6 -0.000002875 -0.000003548 -0.000002007 25 6 -0.000002559 -0.000002000 -0.000001143 26 6 0.000000298 0.000000872 0.000000371 27 6 -0.000000742 -0.000000386 -0.000000297 28 6 -0.000000719 -0.000000185 -0.000000233 29 6 0.000000282 0.000001236 0.000000500 30 6 0.000001354 0.000002499 0.000001060 31 6 0.000001333 0.000002326 0.000000995 32 1 0.000005139 -0.000005172 -0.000000835 33 1 0.000005361 0.000000803 0.000001199 34 1 -0.000001030 -0.000000918 -0.000000500 35 1 -0.000000006 0.000003808 0.000001293 36 1 -0.000000127 0.000003500 0.000001151 37 1 -0.000000143 0.000000797 0.000000254 38 1 -0.000000984 -0.000001867 -0.000000761 39 1 -0.000003624 -0.000004822 -0.000002268 40 1 -0.000002847 -0.000002105 -0.000001186 41 1 -0.000001571 -0.000001515 -0.000000787 42 1 0.000000269 0.000001337 0.000000509 43 1 0.000002191 0.000003630 0.000001628 44 1 0.000003174 0.000001842 0.000001199 45 1 0.000002362 -0.000000005 0.000000436 46 1 -0.000003812 0.000001501 -0.000000163 47 1 -0.000003766 0.000004064 0.000000709 48 1 -0.000003103 0.000002957 0.000000455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006278 RMS 0.000002237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000409 RMS 0.000000052 Search for a local minimum. Step number 164 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 DE= 2.18D-11 DEPred=-1.85D-12 R=-1.18D+01 Trust test=-1.18D+01 RLast= 2.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-4.41736751D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052724D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002669 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 -0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 -0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 -0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 -0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 -0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 -0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 -0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 0.00000 0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 -0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 -0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 -0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 -0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 -0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 -0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85595 -0.00000 0.00000 0.00000 0.00000 1.85596 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12652 0.00000 0.00000 -0.00000 -0.00000 2.12652 A5 2.23828 -0.00000 0.00000 0.00000 0.00000 2.23828 A6 1.78433 0.00000 0.00000 0.00000 0.00000 1.78433 A7 1.78512 -0.00000 0.00000 -0.00000 -0.00000 1.78512 A8 1.95843 0.00000 0.00000 -0.00000 -0.00000 1.95843 A9 2.01205 0.00000 0.00000 0.00000 0.00000 2.01205 A10 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A11 2.15007 -0.00000 0.00000 0.00000 0.00000 2.15007 A12 1.92748 -0.00000 0.00000 0.00000 0.00000 1.92748 A13 2.13866 -0.00000 0.00000 -0.00000 -0.00000 2.13866 A14 2.21698 0.00000 0.00000 0.00000 0.00000 2.21698 A15 1.97194 0.00000 0.00000 0.00000 0.00000 1.97194 A16 1.87898 -0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.88470 -0.00000 0.00000 -0.00000 -0.00000 1.88470 A18 1.93174 -0.00000 0.00000 -0.00000 -0.00000 1.93174 A19 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A20 1.89888 0.00000 0.00000 -0.00000 -0.00000 1.89888 A21 1.91452 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.508009D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901829 8.101501 6.704213 2 9 0 -1.704636 11.027352 3.033230 3 9 0 2.317937 9.179444 -0.077762 4 8 0 1.178729 8.316921 4.486458 5 7 0 1.080384 11.284870 4.982752 6 7 0 2.362967 11.070303 5.339894 7 7 0 2.165368 13.019813 4.214701 8 7 0 -0.479053 7.325822 6.511560 9 7 0 3.573585 4.012737 12.031479 10 6 0 2.969487 12.137826 4.858383 11 6 0 0.983824 12.443673 4.310744 12 6 0 0.046611 10.313057 5.239229 13 6 0 0.063796 9.133627 4.237090 14 6 0 -1.256563 8.316970 4.394169 15 6 0 -1.258376 7.086937 3.485874 16 6 0 -1.425891 7.893483 5.822669 17 6 0 -2.170072 7.374683 8.070938 18 6 0 -0.876427 7.028220 7.795202 19 6 0 2.818874 4.523961 11.315276 20 6 0 0.069652 6.386335 8.713028 21 6 0 -0.205980 6.278597 10.080089 22 6 0 0.689050 5.667148 10.935960 23 6 0 1.889059 5.153198 10.434077 24 6 0 2.177849 5.258748 9.070981 25 6 0 1.273020 5.869919 8.223210 26 6 0 0.190197 9.631058 2.809689 27 6 0 1.219921 9.176786 1.992229 28 6 0 1.314267 9.633879 0.690924 29 6 0 0.417208 10.536725 0.151820 30 6 0 -0.612061 11.000272 0.959340 31 6 0 -0.703518 10.541391 2.257943 32 1 0 4.029035 12.287965 4.982915 33 1 0 0.047256 12.817211 3.931522 34 1 0 1.001545 7.861371 5.326699 35 1 0 -2.084781 8.971386 4.123432 36 1 0 -2.727140 7.231326 8.980386 37 1 0 -1.121310 6.686803 10.484322 38 1 0 0.469772 5.590337 11.990848 39 1 0 3.104854 4.860915 8.684467 40 1 0 1.490002 5.946569 7.168343 41 1 0 1.939332 8.473089 2.379007 42 1 0 0.526713 10.868989 -0.869547 43 1 0 -1.338846 11.711802 0.596602 44 1 0 -0.907949 10.830802 5.206111 45 1 0 0.197101 9.919361 6.241629 46 1 0 -0.405997 6.452279 3.720487 47 1 0 -2.172313 6.512825 3.626478 48 1 0 -1.194012 7.384728 2.440866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844584 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649279 4.215698 4.782661 0.000000 5 N 5.381012 3.409295 5.618999 3.010764 0.000000 6 N 6.196228 4.676317 5.738324 3.116390 1.348558 7 N 7.487586 4.510290 5.761679 4.812951 2.185662 8 N 2.551202 5.225146 7.394472 2.798491 4.521410 9 N 9.328920 12.571115 13.225174 9.010476 10.429982 10 C 7.360120 5.139238 5.791551 4.236090 2.076466 11 C 6.299321 3.296335 5.629745 4.135087 1.343035 12 C 3.966165 2.905773 5.891891 2.415143 1.441834 13 C 3.993359 2.857066 4.868387 1.404375 2.493453 14 C 2.844228 3.065794 5.789566 2.437041 3.823111 15 C 3.753396 3.991353 5.465171 2.907492 5.033198 16 C 1.731700 4.204736 7.105281 2.957838 4.299811 17 C 1.712212 6.239962 9.476322 4.995075 5.949111 18 C 2.538591 6.273386 8.764433 4.102707 5.464252 19 C 8.172340 11.460739 12.317701 7.981815 9.425131 20 C 3.975781 7.546340 9.493905 4.777144 6.239566 21 C 4.689042 8.628724 10.861261 6.112355 7.259500 22 C 6.060377 9.844525 11.674397 6.989789 8.194670 23 C 6.749592 10.109049 11.264695 6.774059 8.244289 24 C 6.283785 9.208959 9.954444 5.600759 7.364251 25 C 4.971587 7.899459 8.997274 4.467664 6.313428 26 C 5.202642 2.364317 3.615052 2.348555 2.872234 27 C 6.351996 3.614043 2.343183 2.638607 3.661518 28 C 7.502219 4.067178 1.343407 4.019804 4.604374 29 C 7.738228 3.611850 2.346847 4.929152 4.933298 30 C 6.830043 2.344242 3.602206 4.779945 4.374153 31 C 5.527654 1.356269 4.054578 3.668433 3.340606 32 H 8.278057 6.185904 6.180713 4.913238 3.114602 33 H 6.214728 2.660761 5.870579 4.673414 2.126149 34 H 4.146268 4.754667 5.716502 0.972072 3.441636 35 H 2.843361 2.357975 6.089108 3.348225 4.013590 36 H 2.443089 7.129095 10.549787 6.052249 6.849053 37 H 4.411444 8.642882 11.384168 6.627355 7.500463 38 H 6.754417 10.701780 12.725908 8.015780 9.050633 39 H 7.106549 9.648452 9.800285 5.768640 7.685595 40 H 4.913993 7.288294 7.977656 3.592766 5.782911 41 H 6.502486 4.497863 2.584180 2.245943 3.927263 42 H 8.762176 4.498407 2.586498 5.968666 5.893124 43 H 7.264992 2.557231 4.498852 5.744074 5.027252 44 H 3.697154 2.322662 6.407233 3.345404 2.051715 45 H 3.622426 3.890768 6.706722 2.571388 2.056593 46 H 4.225131 4.805214 5.411464 2.564168 5.211197 47 H 3.539567 4.577293 6.402702 3.901770 5.932278 48 H 4.648282 3.725633 4.679559 3.268537 5.181232 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844690 6.685062 0.000000 9 N 9.800620 12.008851 7.607229 0.000000 10 C 1.318834 1.356036 6.146609 10.855198 0.000000 11 C 2.201665 1.318032 5.759860 11.721659 2.082380 12 C 2.439070 3.586825 3.289183 9.913035 3.466702 13 C 3.202042 4.418093 2.955682 9.964670 4.225429 14 C 4.645023 5.818810 2.463786 10.009259 5.716111 15 C 5.693744 6.888558 3.133558 10.287173 6.728305 16 C 4.967967 6.462349 1.301272 8.865905 6.185761 17 C 6.454816 8.095313 2.300780 7.744557 7.708638 18 C 5.732421 7.613914 1.376304 6.844106 7.037331 19 C 8.875114 11.091651 6.465481 1.159261 9.984242 20 C 6.211029 8.284322 2.455642 5.378070 7.506462 21 C 7.213140 9.245002 3.729028 4.819457 8.466426 22 C 7.956886 10.070576 4.867338 3.501111 9.165533 23 C 7.822239 10.031979 5.070937 2.586498 9.002262 24 C 6.908650 9.155202 4.228778 3.502167 8.105207 25 C 6.045287 8.245326 2.849415 4.821270 7.313461 26 C 3.632395 4.166416 4.412013 11.316107 4.266789 27 C 4.012333 4.538954 5.170776 11.532289 4.477005 28 C 4.977550 4.960436 6.513288 12.857291 5.135875 29 C 5.566578 5.072355 7.180492 13.915870 5.588326 30 C 5.295749 4.731811 6.659311 13.745456 5.415169 31 C 4.379669 4.266378 5.336996 12.507556 4.775129 32 H 2.094258 2.144530 6.876226 10.879756 1.077355 33 H 3.224549 2.146541 6.090069 12.472493 3.140075 34 H 3.485813 5.403753 1.970502 8.147481 4.730770 35 H 5.066329 5.870422 3.315026 10.915243 6.009336 36 H 7.341670 8.952930 3.340348 7.705039 8.574159 37 H 7.603973 9.498284 4.074761 5.620176 8.837390 38 H 8.823231 10.887635 5.825356 3.481972 9.999512 39 H 7.091761 9.350351 4.862272 3.484480 8.222571 40 H 5.509805 7.694862 2.492164 5.633038 6.771740 41 H 3.961292 4.908519 4.923698 10.758055 4.542997 42 H 6.478388 5.758543 8.249020 14.924078 6.355020 43 H 6.050931 5.203946 7.413689 14.634343 6.075031 44 H 3.282401 3.901274 3.764708 10.637472 4.106548 45 H 2.613192 4.194677 2.693787 8.933712 3.810653 46 H 5.622792 7.070267 2.925492 9.532105 6.709258 47 H 6.653958 7.842344 3.442642 10.483789 7.719866 48 H 5.885569 6.796036 4.133423 11.228543 6.765430 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436317 1.547783 0.000000 14 C 4.696378 2.529180 1.560433 0.000000 15 C 5.865363 3.896806 2.549786 1.529047 0.000000 16 C 5.366271 2.891886 2.504234 1.499542 2.477739 17 C 7.055549 4.643954 4.773096 3.903977 4.683673 18 C 6.702918 4.263233 4.239920 3.656831 4.326620 19 C 10.730923 8.838407 8.884830 8.882446 9.191972 20 C 7.543683 5.242801 5.251826 4.913120 5.438533 21 C 8.526965 6.306711 6.508811 6.130936 6.726412 22 C 9.481648 7.379021 7.568506 7.321339 7.830201 23 C 9.563769 7.550180 7.588020 7.508987 7.869131 24 C 8.701074 6.691079 6.546022 6.559000 6.807594 25 C 7.655407 5.490875 5.291802 5.200808 5.507400 26 C 3.285394 2.527529 1.516868 2.516052 3.004687 27 C 4.012954 3.634663 2.525448 3.555499 3.569370 28 C 4.594261 4.770252 3.793312 4.696534 4.573527 29 C 4.610223 5.105790 4.333937 5.072114 5.081785 30 C 3.982734 4.384468 3.832075 4.406080 4.702690 31 C 3.267995 3.082676 2.547075 3.133268 3.707956 32 H 3.122398 4.452601 5.121447 6.637241 7.566277 33 H 1.077265 2.825045 3.696273 4.708094 5.894007 34 H 4.693609 2.632550 1.919702 2.485204 3.015896 35 H 4.637692 2.754617 2.157690 1.089726 2.154199 36 H 7.921197 5.584534 5.822966 4.937065 5.689268 37 H 8.699781 6.482651 6.813173 6.306005 7.011217 38 H 10.306136 8.250304 8.534663 8.253744 8.806866 39 H 9.007022 7.137813 6.876283 7.026588 7.142711 40 H 7.115789 4.987092 4.558909 4.567107 4.734406 41 H 4.517758 3.892139 2.721474 3.781401 3.656762 42 H 5.433599 6.152780 5.413272 6.115520 6.038225 43 H 4.441316 5.042813 4.676275 5.094425 5.453783 44 H 2.642317 1.086435 2.182589 2.664607 4.135038 45 H 3.274049 1.087406 2.157157 2.844979 4.211321 46 H 6.178738 4.173373 2.770779 2.157402 1.088295 47 H 6.753101 4.686827 3.498805 2.163998 1.088418 48 H 5.816557 4.236165 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598631 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218810 0.000000 21 C 4.713986 3.015916 2.496426 3.708663 1.398726 22 C 5.964502 4.393017 3.763987 2.446816 2.417087 23 C 6.305802 5.195764 4.257615 1.427237 2.791573 24 C 5.520896 4.937780 3.753298 2.446975 2.417452 25 C 4.140233 3.760636 2.478906 3.709736 1.398107 26 C 3.835226 6.192160 5.724316 10.263401 6.737372 27 C 4.829022 7.189599 6.533415 10.541567 7.367420 28 C 6.072252 8.468128 7.877776 11.884947 8.743555 29 C 6.522443 8.910946 8.509077 12.905196 9.520547 30 C 5.828073 8.133088 7.910506 12.686976 9.048361 31 C 4.498946 6.780099 6.559993 11.430311 7.715595 32 H 7.054990 8.491476 7.722528 10.091732 8.026188 33 H 5.476284 7.188353 7.020942 11.444636 8.013705 34 H 2.477794 4.222188 3.211609 7.092535 3.809381 35 H 2.117408 4.259054 4.326420 9.774868 5.691087 36 H 3.478919 1.076091 2.207045 6.598470 2.933860 37 H 4.824920 2.719835 2.721745 4.570933 2.155494 38 H 6.851602 5.051570 4.634997 2.666803 3.396735 39 H 6.157435 5.875396 4.619372 2.667673 3.397083 40 H 3.755495 4.031169 2.676361 4.581132 2.144024 41 H 4.849688 7.105757 6.273063 9.809492 6.926044 42 H 7.579713 9.970712 9.581137 13.927789 10.589091 43 H 6.472937 8.681431 8.600559 13.558823 9.809222 44 H 3.045693 4.663148 4.600436 9.538729 5.745211 45 H 2.629413 3.927501 3.453223 7.856585 4.313505 46 H 2.745254 4.784267 4.142018 8.473430 5.015582 47 H 2.699373 4.527254 4.395817 9.380040 5.560162 48 H 3.427709 5.714062 5.375581 10.150980 6.475620 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421045 1.397345 0.000000 25 C 2.408830 2.782292 2.404398 1.382375 0.000000 26 C 8.015901 9.055259 9.003814 7.891238 6.680186 27 C 8.708971 9.622354 9.375596 8.147231 7.054312 28 C 10.085905 11.003936 10.739456 9.492781 8.420476 29 C 10.820838 11.835723 11.699296 10.512294 9.362629 30 C 10.278482 11.387188 11.411158 10.322181 9.090537 31 C 8.922159 10.050148 10.129326 9.089889 7.830311 32 H 8.945895 9.509441 9.230361 8.339608 7.699769 33 H 8.979002 10.029828 10.218246 9.385298 8.257478 34 H 5.153446 6.031258 5.848692 4.709244 3.525529 35 H 6.801674 8.063663 8.378199 7.512119 6.140204 36 H 2.910891 4.235714 5.266984 5.287550 4.292787 37 H 1.080678 2.126283 3.378875 3.862813 3.393044 38 H 2.140407 1.080172 2.151511 3.398985 3.862443 39 H 3.862539 3.399314 2.150517 1.080279 2.141603 40 H 3.385980 3.861934 3.384332 2.136881 1.079676 41 H 8.290044 9.091642 8.712541 7.427745 6.432354 42 H 11.895507 12.901763 12.739630 11.533219 10.403168 43 H 10.988159 12.147120 12.256043 11.217136 9.955631 44 H 6.706041 7.876858 8.209145 7.450312 6.202409 45 H 5.305790 6.352958 6.569296 5.800854 4.634894 46 H 6.365117 7.340204 7.212987 6.060409 4.840739 47 H 6.750587 7.895004 8.042807 7.080906 5.780449 48 H 7.781868 8.869195 8.853049 7.736127 6.466560 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385749 1.380328 32 H 5.149636 5.149249 5.730211 6.281052 6.275914 33 H 3.380904 4.288204 4.715972 4.429856 3.545396 34 H 3.182047 3.591197 4.972925 5.854771 5.615181 35 H 2.708618 3.937673 4.875913 4.948124 4.036925 36 H 7.235128 8.258235 9.529974 9.937613 9.111295 37 H 8.323982 9.154071 10.513226 11.133262 10.468555 38 H 10.034903 10.648836 12.031279 12.830904 12.334177 39 H 8.109409 8.183261 9.480723 10.594542 10.544419 40 H 5.853446 6.107324 7.455474 8.452930 8.277096 41 H 2.141461 1.078118 2.141906 3.396441 3.861569 42 H 3.896472 3.396152 2.140283 1.079621 2.158442 43 H 3.400768 3.862819 3.371302 2.159251 1.079847 44 H 2.896230 4.194358 5.172793 5.233391 4.260439 45 H 3.444036 4.433394 5.669205 6.124978 5.452128 46 H 3.360006 3.612953 4.718065 5.485960 5.324532 47 H 3.996495 4.612451 5.524010 5.913598 5.448412 48 H 2.664219 3.039707 3.796371 4.215548 3.950411 31 32 33 34 35 31 C 0.000000 32 H 5.733503 0.000000 33 H 2.922992 4.152120 0.000000 34 H 4.416674 5.373883 5.236176 0.000000 35 H 2.802294 7.008363 4.401451 3.493622 0.000000 36 H 7.761625 9.337841 8.024363 5.258277 5.199081 37 H 9.094268 9.389598 9.049123 5.699754 6.827043 38 H 10.982667 10.326553 10.833234 7.060542 8.936077 39 H 9.384653 8.349651 9.759203 4.970035 8.039361 40 H 7.073610 7.171896 7.730734 2.701242 5.585703 41 H 3.358152 5.069564 4.986146 3.153178 4.414159 42 H 3.376682 6.966424 5.203433 6.903963 5.945640 43 H 2.129215 6.955994 3.776890 6.532769 4.528225 44 H 2.969385 5.152374 2.546137 3.532454 2.452459 45 H 4.131319 4.677432 3.708987 2.391559 3.254597 46 H 4.352976 7.437639 6.384539 2.558639 3.053946 47 H 4.501065 8.581893 6.690651 3.844828 2.509810 48 H 3.199776 7.601577 5.768420 3.657279 2.478302 36 37 38 39 40 36 H 0.000000 37 H 2.266499 0.000000 38 H 4.687853 2.450184 0.000000 39 H 6.302266 4.943057 4.290439 0.000000 40 H 4.766380 4.285162 4.942097 2.466784 0.000000 41 H 8.179006 8.846157 10.141862 7.359693 5.433503 42 H 10.992786 12.211347 13.901697 11.576828 9.474483 43 H 9.606761 11.093464 13.060332 11.493246 9.188476 44 H 5.523661 6.713997 8.682928 7.990062 5.784138 45 H 4.824677 5.494368 7.201966 6.325374 4.279424 46 H 5.801823 6.805596 8.361147 6.284871 3.967148 47 H 5.430323 6.940093 8.820106 7.494034 5.126207 48 H 6.718581 8.074006 9.858507 7.989520 5.623279 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653852 6.242863 4.712686 0.000000 45 H 4.477379 7.181871 6.118685 1.767529 0.000000 46 H 3.373991 6.437833 6.188009 4.650860 4.329035 47 H 4.722758 6.817268 6.074881 4.768519 4.904857 48 H 3.317559 5.104880 4.705938 4.427622 4.775496 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390044 0.0703933 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4045260790 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3646809271 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000017 0.000012 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2387 616. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 2749 2633. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000056 0.000004192 0.000001378 2 9 0.000002457 0.000003592 0.000001626 3 9 -0.000001744 -0.000001437 -0.000000844 4 8 -0.000000836 -0.000000915 -0.000000427 5 7 0.000003858 -0.000000789 0.000000198 6 7 0.000003645 -0.000002889 -0.000000206 7 7 0.000005534 -0.000002206 0.000000409 8 7 -0.000001241 0.000000952 0.000000061 9 7 -0.000003260 -0.000006281 -0.000002742 10 6 0.000004960 -0.000003884 -0.000000458 11 6 0.000005033 -0.000000587 0.000000565 12 6 0.000002314 0.000000368 0.000000551 13 6 0.000000381 0.000000616 0.000000197 14 6 -0.000000817 0.000002537 0.000000851 15 6 -0.000002973 0.000002863 0.000000439 16 6 -0.000000734 0.000002487 0.000000706 17 6 -0.000000427 0.000002974 0.000000932 18 6 -0.000001011 0.000001103 0.000000230 19 6 -0.000003132 -0.000004908 -0.000002455 20 6 -0.000001449 -0.000000457 -0.000000403 21 6 -0.000000908 -0.000000480 -0.000000199 22 6 -0.000001149 -0.000002014 -0.000001054 23 6 -0.000002365 -0.000003483 -0.000001644 24 6 -0.000002957 -0.000003578 -0.000001376 25 6 -0.000002341 -0.000002120 -0.000001068 26 6 0.000000288 0.000000945 0.000000309 27 6 -0.000000728 -0.000000380 -0.000000260 28 6 -0.000000757 -0.000000238 -0.000000052 29 6 0.000000339 0.000001265 0.000000385 30 6 0.000001359 0.000002509 0.000001089 31 6 0.000001242 0.000002229 0.000001105 32 1 0.000005200 -0.000005130 -0.000000860 33 1 0.000005468 0.000000733 0.000001307 34 1 -0.000000998 -0.000000943 -0.000000485 35 1 -0.000000031 0.000003815 0.000001283 36 1 -0.000000150 0.000003497 0.000001199 37 1 -0.000000223 0.000000817 0.000000251 38 1 -0.000001035 -0.000001846 -0.000000857 39 1 -0.000003722 -0.000004747 -0.000002290 40 1 -0.000002845 -0.000002069 -0.000001278 41 1 -0.000001611 -0.000001474 -0.000000836 42 1 0.000000263 0.000001342 0.000000494 43 1 0.000002186 0.000003638 0.000001626 44 1 0.000003113 0.000001874 0.000001172 45 1 0.000002438 -0.000000001 0.000000437 46 1 -0.000003807 0.000001510 -0.000000161 47 1 -0.000003775 0.000004041 0.000000717 48 1 -0.000003111 0.000002961 0.000000443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006281 RMS 0.000002236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000399 RMS 0.000000062 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= -3.46D-11 DEPred=-1.51D-11 R= 2.29D+00 Trust test= 2.29D+00 RLast= 9.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-4.63641141D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052729D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002411 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 -0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 -0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 -0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 -0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 -0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 -0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 -0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 -0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 -0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 -0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 -0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 -0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85596 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00195 D104 3.13706 0.00000 0.00000 -0.00000 -0.00000 3.13706 D105 0.02911 0.00000 0.00000 0.00000 0.00000 0.02911 D106 -3.13400 -0.00000 0.00000 -0.00000 -0.00000 -3.13400 D107 -3.11849 0.00000 0.00000 0.00000 0.00000 -3.11849 D108 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D109 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D110 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D111 0.00276 -0.00000 0.00000 0.00000 0.00000 0.00276 D112 -3.14010 -0.00000 0.00000 0.00000 0.00000 -3.14010 D113 -3.13831 -0.00000 0.00000 -0.00000 -0.00000 -3.13831 D114 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00169 D115 0.00455 -0.00000 0.00000 -0.00000 -0.00000 0.00455 D116 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D117 -0.00481 -0.00000 0.00000 0.00000 0.00000 -0.00481 D118 3.13356 -0.00000 0.00000 -0.00000 -0.00000 3.13356 D119 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12212 -0.00000 0.00000 -0.00000 -0.00000 3.12212 D122 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D123 -0.01631 -0.00000 0.00000 -0.00000 -0.00000 -0.01631 D124 -3.13658 0.00000 0.00000 0.00000 0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.282568D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901840 8.101471 6.704200 2 9 0 -1.704622 11.027366 3.033247 3 9 0 2.317920 9.179440 -0.077775 4 8 0 1.178727 8.316902 4.486448 5 7 0 1.080399 11.284857 4.982749 6 7 0 2.362990 11.070278 5.339857 7 7 0 2.165371 13.019811 4.214707 8 7 0 -0.479054 7.325825 6.511561 9 7 0 3.573589 4.012774 12.031499 10 6 0 2.969502 12.137808 4.858351 11 6 0 0.983827 12.443673 4.310765 12 6 0 0.046627 10.313044 5.239232 13 6 0 0.063800 9.133619 4.237088 14 6 0 -1.256564 8.316971 4.394168 15 6 0 -1.258389 7.086942 3.485868 16 6 0 -1.425893 7.893478 5.822666 17 6 0 -2.170083 7.374656 8.070927 18 6 0 -0.876433 7.028211 7.795199 19 6 0 2.818876 4.523990 11.315292 20 6 0 0.069649 6.386335 8.713030 21 6 0 -0.205998 6.278578 10.080086 22 6 0 0.689035 5.667138 10.935961 23 6 0 1.889059 5.153217 10.434088 24 6 0 2.177863 5.258785 9.070996 25 6 0 1.273032 5.869946 8.223220 26 6 0 0.190197 9.631057 2.809688 27 6 0 1.219914 9.176780 1.992221 28 6 0 1.314258 9.633880 0.690919 29 6 0 0.417204 10.536737 0.151824 30 6 0 -0.612057 11.000289 0.959351 31 6 0 -0.703512 10.541401 2.257952 32 1 0 4.029054 12.287941 4.982861 33 1 0 0.047251 12.817222 3.931573 34 1 0 1.001546 7.861356 5.326690 35 1 0 -2.084779 8.971394 4.123436 36 1 0 -2.727156 7.231290 8.980371 37 1 0 -1.121340 6.686763 10.484312 38 1 0 0.469746 5.590313 11.990846 39 1 0 3.104880 4.860973 8.684489 40 1 0 1.490025 5.946610 7.168357 41 1 0 1.939321 8.473075 2.378991 42 1 0 0.526708 10.869006 -0.869542 43 1 0 -1.338838 11.711827 0.596621 44 1 0 -0.907932 10.830791 5.206128 45 1 0 0.197128 9.919342 6.241629 46 1 0 -0.406011 6.452278 3.720474 47 1 0 -2.172327 6.512834 3.626473 48 1 0 -1.194027 7.384737 2.440860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844594 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649287 4.215698 4.782662 0.000000 5 N 5.381038 3.409281 5.618998 3.010770 0.000000 6 N 6.196264 4.676297 5.738295 3.116386 1.348558 7 N 7.487608 4.510269 5.761694 4.812967 2.185662 8 N 2.551202 5.225140 7.394477 2.798492 4.521403 9 N 9.328919 12.571099 13.225190 9.010476 10.429960 10 C 7.360152 5.139213 5.791531 4.236095 2.076466 11 C 6.299338 3.296321 5.629769 4.135104 1.343035 12 C 3.966188 2.905770 5.891892 2.415143 1.441834 13 C 3.993369 2.857066 4.868387 1.404375 2.493453 14 C 2.844226 3.065795 5.789565 2.437040 3.823110 15 C 3.753381 3.991357 5.465169 2.907490 5.033196 16 C 1.731700 4.204736 7.105282 2.957840 4.299815 17 C 1.712212 6.239965 9.476326 4.995083 5.949130 18 C 2.538591 6.273382 8.764439 4.102712 5.464256 19 C 8.172339 11.460724 12.317716 7.981816 9.425111 20 C 3.975781 7.546333 9.493914 4.777148 6.239561 21 C 4.689042 8.628720 10.861275 6.112366 7.259510 22 C 6.060376 9.844517 11.674412 6.989798 8.194673 23 C 6.749592 10.109037 11.264708 6.774061 8.244273 24 C 6.283786 9.208943 9.954454 5.600753 7.364220 25 C 4.971588 7.899445 8.997280 4.467657 6.313400 26 C 5.202649 2.364317 3.615052 2.348556 2.872230 27 C 6.351999 3.614043 2.343183 2.638608 3.661516 28 C 7.502221 4.067178 1.343407 4.019805 4.604369 29 C 7.738231 3.611850 2.346847 4.929153 4.933289 30 C 6.830047 2.344243 3.602206 4.779946 4.374141 31 C 5.527660 1.356269 4.054578 3.668434 3.340596 32 H 8.278094 6.185877 6.180679 4.913241 3.114602 33 H 6.214733 2.660758 5.870627 4.673435 2.126148 34 H 4.146277 4.754666 5.716505 0.972072 3.441638 35 H 2.843361 2.357977 6.089106 3.348225 4.013587 36 H 2.443089 7.129099 10.549791 6.052258 6.849077 37 H 4.411443 8.642883 11.384184 6.627371 7.500489 38 H 6.754415 10.701775 12.725925 8.015793 9.050643 39 H 7.106550 9.648432 9.800292 5.768628 7.685550 40 H 4.913995 7.288277 7.977658 3.592747 5.782867 41 H 6.502489 4.497863 2.584180 2.245944 3.927265 42 H 8.762178 4.498407 2.586498 5.968667 5.893116 43 H 7.264996 2.557231 4.498852 5.744075 5.027238 44 H 3.697171 2.322664 6.407239 3.345403 2.051715 45 H 3.622463 3.890769 6.706719 2.571384 2.056593 46 H 4.225118 4.805216 5.411461 2.564164 5.211196 47 H 3.539542 4.577299 6.402700 3.901767 5.932277 48 H 4.648268 3.725637 4.679557 3.268535 5.181230 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844691 6.685057 0.000000 9 N 9.800611 12.008831 7.607229 0.000000 10 C 1.318834 1.356036 6.146610 10.855189 0.000000 11 C 2.201666 1.318032 5.759851 11.721631 2.082381 12 C 2.439070 3.586825 3.289170 9.913009 3.466702 13 C 3.202034 4.418098 2.955679 9.964663 4.225425 14 C 4.645019 5.818810 2.463787 10.009262 5.716108 15 C 5.693735 6.888560 3.133568 10.287192 6.728299 16 C 4.967977 6.462352 1.301272 8.865905 6.185768 17 C 6.454852 8.095330 2.300780 7.744556 7.708670 18 C 5.732440 7.613919 1.376304 6.844106 7.037348 19 C 8.875108 11.091634 6.465482 1.159261 9.984237 20 C 6.211041 8.284320 2.455643 5.378069 7.506472 21 C 7.213172 9.245013 3.729029 4.819456 8.466456 22 C 7.956911 10.070581 4.867339 3.501110 9.165557 23 C 7.822238 10.031966 5.070937 2.586498 9.002261 24 C 6.908627 9.155174 4.228779 3.502167 8.105185 25 C 6.045266 8.245302 2.849415 4.821269 7.313442 26 C 3.632373 4.166418 4.412012 11.316105 4.266773 27 C 4.012308 4.538966 5.170779 11.532295 4.476990 28 C 4.977520 4.960444 6.513290 12.857300 5.135852 29 C 5.566546 5.072352 7.180493 13.915873 5.588295 30 C 5.295718 4.731799 6.659309 13.745452 5.415138 31 C 4.379643 4.266368 5.336993 12.507548 4.775104 32 H 2.094259 2.144530 6.876231 10.879758 1.077355 33 H 3.224550 2.146541 6.090055 12.472456 3.140075 34 H 3.485812 5.403763 1.970504 8.147481 4.730775 35 H 5.066324 5.870416 3.315025 10.915241 6.009329 36 H 7.341713 8.952952 3.340348 7.705038 8.574198 37 H 7.604024 9.498311 4.074763 5.620174 8.837439 38 H 8.823267 10.887649 5.825357 3.481971 9.999547 39 H 7.091716 9.350308 4.862272 3.484480 8.222528 40 H 5.509760 7.694823 2.492165 5.633037 6.771699 41 H 3.961273 4.908539 4.923703 10.758068 4.542990 42 H 6.478354 5.758538 8.249022 14.924083 6.354987 43 H 6.050900 5.203926 7.413687 14.634335 6.074997 44 H 3.282403 3.901271 3.764688 10.637437 4.106548 45 H 2.613198 4.194675 2.693774 8.933679 3.810656 46 H 5.622783 7.070273 2.925506 9.532131 6.709255 47 H 6.653952 7.842346 3.442653 10.483812 7.719861 48 H 5.885555 6.796038 4.133432 11.228564 6.765420 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436325 1.547783 0.000000 14 C 4.696379 2.529180 1.560433 0.000000 15 C 5.865369 3.896805 2.549784 1.529047 0.000000 16 C 5.366271 2.891887 2.504235 1.499542 2.477738 17 C 7.055558 4.643967 4.773103 3.903977 4.683667 18 C 6.702915 4.263231 4.239922 3.656831 4.326624 19 C 10.730898 8.838383 8.884824 8.882448 9.191991 20 C 7.543672 5.242790 5.251824 4.913122 5.438543 21 C 8.526965 6.306711 6.508816 6.130938 6.726418 22 C 9.481642 7.379014 7.568508 7.321341 7.830210 23 C 9.563747 7.550159 7.588016 7.508990 7.869148 24 C 8.701042 6.691047 6.546012 6.559003 6.807616 25 C 7.655379 5.490845 5.291792 5.200811 5.507420 26 C 3.285405 2.527529 1.516868 2.516052 3.004686 27 C 4.012975 3.634663 2.525448 3.555498 3.569368 28 C 4.594280 4.770252 3.793312 4.696534 4.573526 29 C 4.610234 5.105789 4.333937 5.072114 5.081786 30 C 3.982735 4.384467 3.832074 4.406081 4.702692 31 C 3.267995 3.082675 2.547075 3.133268 3.707957 32 H 3.122399 4.452602 5.121442 6.637238 7.566269 33 H 1.077265 2.825045 3.696288 4.708098 5.894019 34 H 4.693617 2.632545 1.919702 2.485205 3.015899 35 H 4.637688 2.754618 2.157689 1.089726 2.154199 36 H 7.921208 5.584550 5.822974 4.937064 5.689260 37 H 8.699795 6.482664 6.813184 6.306007 7.011216 38 H 10.306136 8.250303 8.534669 8.253746 8.806872 39 H 9.006978 7.137771 6.876267 7.026591 7.142739 40 H 7.115749 4.987050 4.558891 4.567110 4.734434 41 H 4.517783 3.892140 2.721474 3.781400 3.656759 42 H 5.433610 6.152779 5.413272 6.115520 6.038226 43 H 4.441310 5.042811 4.676275 5.094426 5.453786 44 H 2.642312 1.086435 2.182589 2.664604 4.135036 45 H 3.274045 1.087406 2.157156 2.844983 4.211323 46 H 6.178746 4.173371 2.770776 2.157402 1.088295 47 H 6.753104 4.686827 3.498804 2.163998 1.088418 48 H 5.816564 4.236164 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598630 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713987 3.015914 2.496426 3.708662 1.398727 22 C 5.964502 4.393016 3.763986 2.446815 2.417086 23 C 6.305803 5.195764 4.257615 1.427237 2.791573 24 C 5.520897 4.937781 3.753298 2.446975 2.417452 25 C 4.140234 3.760637 2.478907 3.709735 1.398107 26 C 3.835227 6.192165 5.724318 10.263400 6.737372 27 C 4.829023 7.189604 6.533419 10.541574 7.367425 28 C 6.072253 8.468131 7.877781 11.884955 8.743561 29 C 6.522444 8.910949 8.509080 12.905199 9.520550 30 C 5.828073 8.133091 7.910506 12.686972 9.048360 31 C 4.498946 6.780102 6.559993 11.430304 7.715593 32 H 7.055000 8.491515 7.722552 10.091737 8.026207 33 H 5.476280 7.188348 7.020929 11.444601 8.013684 34 H 2.477798 4.222197 3.211615 7.092535 3.809385 35 H 2.117408 4.259054 4.326419 9.774867 5.691086 36 H 3.478919 1.076091 2.207046 6.598469 2.933860 37 H 4.824921 2.719832 2.721745 4.570932 2.155494 38 H 6.851602 5.051568 4.634997 2.666802 3.396735 39 H 6.157436 5.875398 4.619373 2.667673 3.397083 40 H 3.755497 4.031172 2.676362 4.581131 2.144025 41 H 4.849690 7.105763 6.273070 9.809504 6.926052 42 H 7.579714 9.970715 9.581140 13.927794 10.589094 43 H 6.472937 8.681433 8.600558 13.558816 9.809219 44 H 3.045687 4.663150 4.600423 9.538696 5.745190 45 H 2.629421 3.927525 3.453224 7.856554 4.313492 46 H 2.745256 4.784263 4.142026 8.473456 5.015597 47 H 2.699371 4.527241 4.395820 9.380061 5.560172 48 H 3.427709 5.714056 5.375585 10.151000 6.475630 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397344 0.000000 25 C 2.408830 2.782291 2.404397 1.382375 0.000000 26 C 8.015907 9.055263 9.003813 7.891232 6.680181 27 C 8.708981 9.622364 9.375603 8.147233 7.054312 28 C 10.085915 11.003946 10.739464 9.492785 8.420478 29 C 10.820845 11.835729 11.699299 10.512294 9.362629 30 C 10.278484 11.387189 11.411155 10.322175 9.090532 31 C 8.922161 10.050147 10.129321 9.089880 7.830302 32 H 8.945938 9.509477 9.230370 8.339592 7.699756 33 H 8.978987 10.029807 10.218216 9.385262 8.257446 34 H 5.153457 6.031266 5.848693 4.709238 3.525522 35 H 6.801673 8.063662 8.378198 7.512119 6.140204 36 H 2.910889 4.235713 5.266984 5.287551 4.292789 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290059 9.091657 8.712553 7.427752 6.432359 42 H 11.895513 12.901770 12.739635 11.533221 10.403169 43 H 10.988158 12.147118 12.256037 11.217128 9.955624 44 H 6.706028 7.876839 8.209115 7.450274 6.202373 45 H 5.305792 6.352949 6.569269 5.800812 4.634855 46 H 6.365127 7.340219 7.213011 6.060439 4.840767 47 H 6.750589 7.895011 8.042825 7.080934 5.780475 48 H 7.781874 8.869205 8.853067 7.736150 6.466580 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385750 1.380329 32 H 5.149615 5.149224 5.730176 6.281010 6.275874 33 H 3.380933 4.288244 4.716016 4.429896 3.545425 34 H 3.182047 3.591199 4.972927 5.854772 5.615181 35 H 2.708617 3.937671 4.875911 4.948123 4.036924 36 H 7.235133 8.258240 9.529978 9.937617 9.111298 37 H 8.323993 9.154085 10.513239 11.133272 10.468561 38 H 10.034909 10.648849 12.031291 12.830912 12.334180 39 H 8.109399 8.183260 9.480724 10.594540 10.544410 40 H 5.853434 6.107319 7.455472 8.452925 8.277087 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371301 2.159251 1.079847 44 H 2.896234 4.194362 5.172798 5.233397 4.260444 45 H 3.444034 4.433391 5.669202 6.124976 5.452127 46 H 3.360004 3.612949 4.718063 5.485960 5.324533 47 H 3.996495 4.612450 5.524010 5.913600 5.448415 48 H 2.664219 3.039705 3.796371 4.215550 3.950414 31 32 33 34 35 31 C 0.000000 32 H 5.733472 0.000000 33 H 2.923014 4.152120 0.000000 34 H 4.416674 5.373889 5.236185 0.000000 35 H 2.802294 7.008355 4.401449 3.493623 0.000000 36 H 7.761629 9.337889 8.024359 5.258287 5.199080 37 H 9.094274 9.389661 9.049118 5.699770 6.827042 38 H 10.982669 10.326603 10.833217 7.060553 8.936075 39 H 9.384640 8.349611 9.759160 4.970023 8.039361 40 H 7.073597 7.171858 7.730697 2.701222 5.585704 41 H 3.358152 5.069548 4.986185 3.153181 4.414157 42 H 3.376682 6.966378 5.203473 6.903964 5.945639 43 H 2.129215 6.955952 3.776909 6.532769 4.528225 44 H 2.969390 5.152375 2.546129 3.532447 2.452457 45 H 4.131318 4.677436 3.708979 2.391550 3.254604 46 H 4.352976 7.437633 6.384553 2.558642 3.053945 47 H 4.501068 8.581886 6.690659 3.844830 2.509811 48 H 3.199779 7.601562 5.768439 3.657283 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266493 0.000000 38 H 4.687850 2.450183 0.000000 39 H 6.302268 4.943056 4.290438 0.000000 40 H 4.766384 4.285162 4.942096 2.466783 0.000000 41 H 8.179013 8.846174 10.141879 7.359695 5.433500 42 H 10.992788 12.211357 13.901705 11.576828 9.474481 43 H 9.606763 11.093467 13.060331 11.493234 9.188466 44 H 5.523666 6.713996 8.682914 7.990017 5.784096 45 H 4.824704 5.494387 7.201965 6.325321 4.279370 46 H 5.801818 6.805600 8.361159 6.284907 3.967184 47 H 5.430307 6.940085 8.820109 7.494070 5.126244 48 H 6.718574 8.074006 9.858515 7.989549 5.623306 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653856 6.242869 4.712691 0.000000 45 H 4.477376 7.181869 6.118685 1.767529 0.000000 46 H 3.373986 6.437833 6.188011 4.650856 4.329034 47 H 4.722754 6.817271 6.074886 4.768517 4.904861 48 H 3.317556 5.104882 4.705943 4.427622 4.775498 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390044 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4046185929 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3647734416 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000013 -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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1097. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3032 1649. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3436. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2357 572. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000006 0.000004407 0.000001522 2 9 0.000002398 0.000003457 0.000001598 3 9 -0.000001699 -0.000001451 -0.000000824 4 8 -0.000000742 -0.000000972 -0.000000529 5 7 0.000003542 -0.000001087 0.000000399 6 7 0.000003282 -0.000002811 -0.000000491 7 7 0.000006123 -0.000002304 0.000000020 8 7 -0.000001180 0.000000874 0.000000088 9 7 -0.000003148 -0.000006405 -0.000002634 10 6 0.000004957 -0.000003349 -0.000000237 11 6 0.000005082 -0.000000899 0.000000936 12 6 0.000002597 0.000000612 0.000000639 13 6 0.000000215 0.000000863 0.000000302 14 6 -0.000000844 0.000002557 0.000000638 15 6 -0.000003060 0.000002714 0.000000366 16 6 -0.000000738 0.000002398 0.000000667 17 6 -0.000000318 0.000002869 0.000000926 18 6 -0.000001014 0.000001166 0.000000241 19 6 -0.000002999 -0.000004923 -0.000002355 20 6 -0.000001473 -0.000000442 -0.000000443 21 6 -0.000000976 -0.000000363 -0.000000338 22 6 -0.000001468 -0.000001880 -0.000000822 23 6 -0.000002327 -0.000003572 -0.000001478 24 6 -0.000002893 -0.000003572 -0.000001837 25 6 -0.000002508 -0.000002006 -0.000001179 26 6 0.000000192 0.000000905 0.000000360 27 6 -0.000000882 -0.000000348 -0.000000141 28 6 -0.000000732 -0.000000144 -0.000000281 29 6 0.000000193 0.000001256 0.000000507 30 6 0.000001318 0.000002463 0.000001208 31 6 0.000001534 0.000002252 0.000001003 32 1 0.000005132 -0.000005169 -0.000000831 33 1 0.000005369 0.000000839 0.000001167 34 1 -0.000001005 -0.000000923 -0.000000494 35 1 0.000000018 0.000003769 0.000001321 36 1 -0.000000119 0.000003478 0.000001130 37 1 -0.000000152 0.000000807 0.000000231 38 1 -0.000001007 -0.000001845 -0.000000827 39 1 -0.000003666 -0.000004808 -0.000002295 40 1 -0.000002872 -0.000002107 -0.000001184 41 1 -0.000001510 -0.000001559 -0.000000769 42 1 0.000000280 0.000001331 0.000000499 43 1 0.000002198 0.000003624 0.000001616 44 1 0.000003285 0.000001810 0.000001219 45 1 0.000002316 0.000000002 0.000000375 46 1 -0.000003822 0.000001495 -0.000000175 47 1 -0.000003769 0.000004049 0.000000699 48 1 -0.000003103 0.000002944 0.000000487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006405 RMS 0.000002237 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 0.000000063 Search for a local minimum. Step number 166 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 DE= 1.23D-11 DEPred=-1.28D-11 R=-9.57D-01 Trust test=-9.57D-01 RLast= 8.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-6.55235990D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052725D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003423 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 -0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65388 R6 1.83695 -0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 -0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 -0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 -0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 -0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05306 R20 2.05490 -0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 -0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 -0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 -0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 -0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 -0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 -0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 -0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 -0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 -0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 -0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85595 0.00000 0.00000 0.00000 0.00000 1.85596 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12652 0.00000 0.00000 -0.00000 -0.00000 2.12652 A5 2.23828 0.00000 0.00000 0.00000 0.00000 2.23828 A6 1.78433 0.00000 0.00000 0.00000 0.00000 1.78433 A7 1.78512 -0.00000 0.00000 -0.00000 -0.00000 1.78512 A8 1.95843 0.00000 0.00000 -0.00000 -0.00000 1.95843 A9 2.01205 -0.00000 0.00000 -0.00000 -0.00000 2.01205 A10 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A11 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A12 1.92748 0.00000 0.00000 0.00000 0.00000 1.92748 A13 2.13866 -0.00000 0.00000 -0.00000 -0.00000 2.13866 A14 2.21698 -0.00000 0.00000 -0.00000 -0.00000 2.21698 A15 1.97194 0.00000 0.00000 -0.00000 -0.00000 1.97194 A16 1.87898 -0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.88470 -0.00000 0.00000 -0.00000 -0.00000 1.88470 A18 1.93174 -0.00000 0.00000 -0.00000 -0.00000 1.93174 A19 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A20 1.89888 -0.00000 0.00000 -0.00000 -0.00000 1.89888 A21 1.91452 0.00000 0.00000 -0.00000 -0.00000 1.91452 A22 1.92787 0.00000 0.00000 0.00000 0.00000 1.92787 A23 1.86674 -0.00000 0.00000 -0.00000 -0.00000 1.86674 A24 1.90099 -0.00000 0.00000 0.00000 0.00000 1.90099 A25 1.93940 -0.00000 0.00000 0.00000 0.00000 1.93940 A26 1.91438 0.00000 0.00000 -0.00000 -0.00000 1.91438 A27 1.94144 0.00000 0.00000 0.00000 0.00000 1.94144 A28 1.91691 -0.00000 0.00000 -0.00000 -0.00000 1.91691 A29 1.87947 -0.00000 0.00000 -0.00000 -0.00000 1.87947 A30 1.91619 -0.00000 0.00000 0.00000 0.00000 1.91619 A31 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A32 1.89700 0.00000 0.00000 0.00000 0.00000 1.89700 A33 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A34 1.92685 0.00000 0.00000 -0.00000 -0.00000 1.92685 A35 1.92851 -0.00000 0.00000 0.00000 0.00000 1.92851 A36 1.89886 -0.00000 0.00000 -0.00000 -0.00000 1.89886 A37 1.89673 -0.00000 0.00000 -0.00000 -0.00000 1.89673 A38 1.89439 -0.00000 0.00000 0.00000 0.00000 1.89439 A39 1.98566 0.00000 0.00000 0.00000 0.00000 1.98566 A40 2.14989 0.00000 0.00000 0.00000 0.00000 2.14989 A41 2.14761 -0.00000 0.00000 -0.00000 -0.00000 2.14760 A42 1.92937 0.00000 0.00000 -0.00000 -0.00000 1.92937 A43 2.10588 -0.00000 0.00000 0.00000 0.00000 2.10589 A44 2.24780 -0.00000 0.00000 -0.00000 -0.00000 2.24779 A45 1.98937 0.00000 0.00000 0.00000 0.00000 1.98937 A46 2.08545 -0.00000 0.00000 -0.00000 -0.00000 2.08545 A47 2.20833 0.00000 0.00000 0.00000 0.00000 2.20833 A48 2.11579 0.00000 0.00000 0.00000 0.00000 2.11579 A49 2.09186 -0.00000 0.00000 -0.00000 -0.00000 2.09186 A50 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 A51 2.10838 0.00000 0.00000 -0.00000 -0.00000 2.10838 A52 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A53 2.07639 -0.00000 0.00000 0.00000 0.00000 2.07639 A54 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A55 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A56 2.09266 0.00000 0.00000 0.00000 0.00000 2.09266 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09549 -0.00000 0.00000 -0.00000 -0.00000 2.09549 A59 2.09396 -0.00000 0.00000 0.00000 0.00000 2.09396 A60 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A61 2.09272 0.00000 0.00000 -0.00000 -0.00000 2.09272 A62 2.10026 -0.00000 0.00000 0.00000 0.00000 2.10026 A63 2.10810 0.00000 0.00000 -0.00000 -0.00000 2.10810 A64 2.08179 -0.00000 0.00000 -0.00000 -0.00000 2.08179 A65 2.09327 -0.00000 0.00000 0.00000 0.00000 2.09327 A66 2.10319 0.00000 0.00000 -0.00000 -0.00000 2.10319 A67 2.13501 -0.00000 0.00000 0.00000 0.00000 2.13501 A68 2.04497 0.00000 0.00000 -0.00000 -0.00000 2.04497 A69 2.08945 -0.00000 0.00000 0.00000 0.00000 2.08945 A70 2.09013 0.00000 0.00000 -0.00000 -0.00000 2.09013 A71 2.10361 0.00000 0.00000 0.00000 0.00000 2.10361 A72 2.06888 0.00000 0.00000 -0.00000 -0.00000 2.06888 A73 2.07449 0.00000 0.00000 0.00000 0.00000 2.07449 A74 2.13982 -0.00000 0.00000 -0.00000 -0.00000 2.13982 A75 2.06295 -0.00000 0.00000 0.00000 0.00000 2.06295 A76 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 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-0.00823 D11 -3.13780 -0.00000 0.00000 -0.00000 -0.00000 -3.13780 D12 -3.07232 0.00000 0.00000 0.00000 0.00000 -3.07232 D13 0.08130 -0.00000 0.00000 0.00000 0.00000 0.08130 D14 -1.35647 -0.00000 0.00000 -0.00003 -0.00003 -1.35650 D15 2.78834 -0.00000 0.00000 -0.00003 -0.00003 2.78831 D16 0.74081 -0.00000 0.00000 -0.00003 -0.00003 0.74078 D17 1.69925 -0.00000 0.00000 -0.00003 -0.00003 1.69922 D18 -0.43913 -0.00000 0.00000 -0.00003 -0.00003 -0.43916 D19 -2.48666 -0.00000 0.00000 -0.00003 -0.00003 -2.48669 D20 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D21 3.13065 -0.00000 0.00000 -0.00000 -0.00000 3.13065 D22 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D23 -3.13520 0.00000 0.00000 0.00000 0.00000 -3.13520 D24 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00600 D25 3.13490 -0.00000 0.00000 0.00000 0.00000 3.13490 D26 -0.00604 0.00000 0.00000 0.00000 0.00000 -0.00604 D27 -3.13897 0.00000 0.00000 -0.00000 -0.00000 -3.13898 D28 0.01043 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00489 D83 0.00285 0.00000 0.00000 0.00000 0.00000 0.00285 D84 3.13754 -0.00000 0.00000 -0.00000 -0.00000 3.13754 D85 0.00464 -0.00000 0.00000 0.00000 0.00000 0.00464 D86 3.13879 -0.00000 0.00000 0.00000 0.00000 3.13879 D87 -3.12283 -0.00000 0.00000 0.00000 0.00000 -3.12283 D88 0.01132 -0.00000 0.00000 0.00000 0.00000 0.01132 D89 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D90 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D91 0.00420 0.00000 0.00000 0.00000 0.00000 0.00420 D92 -3.13501 0.00000 0.00000 0.00000 0.00000 -3.13501 D93 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D94 0.00294 0.00000 0.00000 -0.00000 -0.00000 0.00294 D95 -0.00192 0.00000 0.00000 -0.00000 -0.00000 -0.00192 D96 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D97 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D98 -3.13377 0.00000 0.00000 0.00000 0.00000 -3.13377 D99 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D100 0.00534 0.00000 0.00000 0.00000 0.00000 0.00534 D101 3.13375 0.00000 0.00000 -0.00000 -0.00000 3.13375 D102 -0.01043 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D103 -0.00195 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D104 3.13706 -0.00000 0.00000 0.00000 0.00000 3.13706 D105 0.02911 -0.00000 0.00000 0.00000 0.00000 0.02911 D106 -3.13400 0.00000 0.00000 0.00000 0.00000 -3.13400 D107 -3.11849 -0.00000 0.00000 -0.00000 -0.00000 -3.11849 D108 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D109 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D110 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D111 0.00276 0.00000 0.00000 -0.00000 -0.00000 0.00276 D112 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D113 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13831 D114 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 D115 0.00455 0.00000 0.00000 0.00000 0.00000 0.00455 D116 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D117 -0.00481 0.00000 0.00000 -0.00000 -0.00000 -0.00481 D118 3.13356 0.00000 0.00000 0.00000 0.00000 3.13356 D119 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12212 0.00000 0.00000 0.00000 0.00000 3.12212 D122 0.00185 -0.00000 0.00000 -0.00000 -0.00000 0.00185 D123 -0.01631 0.00000 0.00000 0.00000 0.00000 -0.01631 D124 -3.13658 -0.00000 0.00000 -0.00000 -0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.426574D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901827 8.101504 6.704215 2 9 0 -1.704643 11.027347 3.033222 3 9 0 2.317941 9.179443 -0.077757 4 8 0 1.178730 8.316931 4.486463 5 7 0 1.080380 11.284876 4.982754 6 7 0 2.362958 11.070313 5.339915 7 7 0 2.165374 13.019811 4.214699 8 7 0 -0.479052 7.325825 6.511561 9 7 0 3.573583 4.012721 12.031470 10 6 0 2.969484 12.137831 4.858401 11 6 0 0.983828 12.443671 4.310733 12 6 0 0.046604 10.313066 5.239226 13 6 0 0.063794 9.133633 4.237091 14 6 0 -1.256563 8.316972 4.394170 15 6 0 -1.258371 7.086938 3.485877 16 6 0 -1.425890 7.893486 5.822671 17 6 0 -2.170069 7.374686 8.070940 18 6 0 -0.876425 7.028223 7.795203 19 6 0 2.818873 4.523950 11.315270 20 6 0 0.069654 6.386336 8.713028 21 6 0 -0.205973 6.278605 10.080091 22 6 0 0.689057 5.667151 10.935959 23 6 0 1.889060 5.153191 10.434073 24 6 0 2.177844 5.258734 9.070975 25 6 0 1.273017 5.869909 8.223206 26 6 0 0.190195 9.631060 2.809689 27 6 0 1.219922 9.176789 1.992232 28 6 0 1.314268 9.633877 0.690926 29 6 0 0.417206 10.536718 0.151817 30 6 0 -0.612066 11.000264 0.959334 31 6 0 -0.703522 10.541387 2.257938 32 1 0 4.029031 12.287972 4.982946 33 1 0 0.047265 12.817205 3.931493 34 1 0 1.001546 7.861381 5.326703 35 1 0 -2.084782 8.971385 4.123432 36 1 0 -2.727136 7.231329 8.980389 37 1 0 -1.121298 6.686820 10.484326 38 1 0 0.469783 5.590346 11.990848 39 1 0 3.104844 4.860893 8.684459 40 1 0 1.489994 5.946554 7.168338 41 1 0 1.939335 8.473096 2.379013 42 1 0 0.526711 10.868978 -0.869551 43 1 0 -1.338853 11.711790 0.596593 44 1 0 -0.907956 10.830811 5.206102 45 1 0 0.197088 9.919372 6.241629 46 1 0 -0.405990 6.452283 3.720491 47 1 0 -2.172306 6.512822 3.626482 48 1 0 -1.194008 7.384727 2.440868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844585 0.000000 3 F 8.625722 5.410557 0.000000 4 O 4.649277 4.215697 4.782660 0.000000 5 N 5.381009 3.409303 5.619001 3.010759 0.000000 6 N 6.196217 4.676330 5.738344 3.116390 1.348558 7 N 7.487587 4.510303 5.761674 4.812941 2.185662 8 N 2.551202 5.225148 7.394469 2.798491 4.521411 9 N 9.328919 12.571123 13.225167 9.010476 10.429990 10 C 7.360113 5.139253 5.791565 4.236085 2.076466 11 C 6.299325 3.296344 5.629732 4.135076 1.343035 12 C 3.966162 2.905773 5.891892 2.415143 1.441834 13 C 3.993357 2.857066 4.868387 1.404375 2.493452 14 C 2.844228 3.065793 5.789565 2.437041 3.823112 15 C 3.753398 3.991351 5.465169 2.907494 5.033198 16 C 1.731700 4.204737 7.105280 2.957837 4.299810 17 C 1.712212 6.239965 9.476320 4.995073 5.949109 18 C 2.538591 6.273389 8.764430 4.102705 5.464252 19 C 8.172339 11.460746 12.317695 7.981815 9.425139 20 C 3.975781 7.546344 9.493900 4.777143 6.239567 21 C 4.689043 8.628727 10.861255 6.112352 7.259497 22 C 6.060377 9.844529 11.674390 6.989786 8.194670 23 C 6.749591 10.109056 11.264689 6.774059 8.244295 24 C 6.283785 9.208966 9.954440 5.600763 7.364262 25 C 4.971586 7.899466 8.997270 4.467667 6.313438 26 C 5.202642 2.364317 3.615052 2.348555 2.872237 27 C 6.351995 3.614043 2.343183 2.638606 3.661519 28 C 7.502218 4.067178 1.343407 4.019804 4.604377 29 C 7.738228 3.611849 2.346847 4.929151 4.933304 30 C 6.830043 2.344242 3.602206 4.779944 4.374161 31 C 5.527654 1.356269 4.054578 3.668433 3.340613 32 H 8.278048 6.185921 6.180737 4.913235 3.114602 33 H 6.214738 2.660764 5.870551 4.673400 2.126148 34 H 4.146266 4.754667 5.716500 0.972072 3.441633 35 H 2.843361 2.357974 6.089109 3.348226 4.013592 36 H 2.443089 7.129098 10.549785 6.052247 6.849051 37 H 4.411445 8.642882 11.384161 6.627348 7.500453 38 H 6.754417 10.701784 12.725900 8.015776 9.050629 39 H 7.106548 9.648461 9.800282 5.768647 7.685612 40 H 4.913991 7.288302 7.977654 3.592774 5.782927 41 H 6.502485 4.497862 2.584180 2.245942 3.927260 42 H 8.762176 4.498407 2.586498 5.968665 5.893131 43 H 7.264992 2.557230 4.498852 5.744074 5.027261 44 H 3.697159 2.322659 6.407230 3.345404 2.051715 45 H 3.622417 3.890767 6.706725 2.571390 2.056592 46 H 4.225133 4.805211 5.411459 2.564169 5.211195 47 H 3.539569 4.577292 6.402700 3.901771 5.932278 48 H 4.648284 3.725629 4.679558 3.268539 5.181233 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844684 6.685060 0.000000 9 N 9.800619 12.008856 7.607228 0.000000 10 C 1.318834 1.356036 6.146604 10.855195 0.000000 11 C 2.201665 1.318032 5.759862 11.721670 2.082380 12 C 2.439069 3.586825 3.289187 9.913047 3.466702 13 C 3.202047 4.418090 2.955683 9.964673 4.225431 14 C 4.645024 5.818810 2.463785 10.009258 5.716113 15 C 5.693748 6.888556 3.133555 10.287165 6.728307 16 C 4.967963 6.462349 1.301272 8.865904 6.185757 17 C 6.454804 8.095313 2.300780 7.744556 7.708629 18 C 5.732411 7.613913 1.376304 6.844105 7.037323 19 C 8.875111 11.091655 6.465480 1.159261 9.984239 20 C 6.211020 8.284322 2.455642 5.378069 7.506454 21 C 7.213123 9.244996 3.729028 4.819456 8.466410 22 C 7.956872 10.070573 4.867338 3.501111 9.165520 23 C 7.822235 10.031982 5.070936 2.586498 9.002257 24 C 6.908656 9.155210 4.228778 3.502166 8.105211 25 C 6.045291 8.245333 2.849415 4.821269 7.313464 26 C 3.632409 4.166415 4.412012 11.316108 4.266799 27 C 4.012349 4.538949 5.170774 11.532286 4.477015 28 C 4.977570 4.960434 6.513285 12.857287 5.135891 29 C 5.566600 5.072361 7.180491 13.915869 5.588347 30 C 5.295769 4.731823 6.659310 13.745458 5.415191 31 C 4.379685 4.266387 5.336996 12.507559 4.775145 32 H 2.094259 2.144530 6.876218 10.879747 1.077355 33 H 3.224549 2.146541 6.090075 12.472509 3.140075 34 H 3.485809 5.403744 1.970502 8.147481 4.730763 35 H 5.066333 5.870427 3.315026 10.915243 6.009340 36 H 7.341656 8.952931 3.340348 7.705037 8.574149 37 H 7.603947 9.498274 4.074760 5.620175 8.837367 38 H 8.823211 10.887629 5.825356 3.481972 9.999493 39 H 7.091775 9.350364 4.862272 3.484479 8.222583 40 H 5.509819 7.694874 2.492165 5.633037 6.771751 41 H 3.961305 4.908508 4.923695 10.758050 4.543001 42 H 6.478412 5.758550 8.249019 14.924076 6.355043 43 H 6.050951 5.203962 7.413689 14.634347 6.075055 44 H 3.282399 3.901276 3.764718 10.637490 4.106548 45 H 2.613187 4.194677 2.693792 8.933729 3.810651 46 H 5.622794 7.070260 2.925489 9.532095 6.709257 47 H 6.653961 7.842344 3.442638 10.483776 7.719867 48 H 5.885578 6.796035 4.133421 11.228535 6.765437 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436312 1.547783 0.000000 14 C 4.696377 2.529180 1.560433 0.000000 15 C 5.865360 3.896806 2.549786 1.529047 0.000000 16 C 5.366273 2.891887 2.504233 1.499542 2.477738 17 C 7.055554 4.643955 4.773095 3.903977 4.683673 18 C 6.702922 4.263237 4.239921 3.656830 4.326618 19 C 10.730933 8.838419 8.884833 8.882444 9.191965 20 C 7.543688 5.242808 5.251827 4.913120 5.438530 21 C 8.526967 6.306714 6.508810 6.130936 6.726410 22 C 9.481653 7.379026 7.568506 7.321338 7.830197 23 C 9.563778 7.550191 7.588023 7.508987 7.869125 24 C 8.701086 6.691095 6.546028 6.558999 6.807586 25 C 7.655418 5.490889 5.291807 5.200808 5.507392 26 C 3.285387 2.527529 1.516868 2.516052 3.004685 27 C 4.012942 3.634663 2.525448 3.555498 3.569369 28 C 4.594250 4.770252 3.793312 4.696534 4.573525 29 C 4.610218 5.105791 4.333937 5.072113 5.081781 30 C 3.982735 4.384469 3.832074 4.406079 4.702686 31 C 3.267996 3.082677 2.547075 3.133267 3.707953 32 H 3.122398 4.452602 5.121451 6.637243 7.566281 33 H 1.077265 2.825045 3.696264 4.708092 5.893999 34 H 4.693602 2.632551 1.919703 2.485204 3.015896 35 H 4.637696 2.754616 2.157690 1.089726 2.154199 36 H 7.921203 5.584535 5.822965 4.937065 5.689269 37 H 8.699779 6.482648 6.813170 6.306004 7.011217 38 H 10.306138 8.250307 8.534662 8.253743 8.806863 39 H 9.007037 7.137832 6.876291 7.026588 7.142701 40 H 7.115803 4.987111 4.558917 4.567107 4.734396 41 H 4.517743 3.892138 2.721473 3.781401 3.656763 42 H 5.433595 6.152781 5.413272 6.115518 6.038221 43 H 4.441321 5.042814 4.676274 5.094424 5.453778 44 H 2.642319 1.086435 2.182589 2.664610 4.135040 45 H 3.274051 1.087406 2.157157 2.844976 4.211320 46 H 6.178731 4.173373 2.770778 2.157402 1.088295 47 H 6.753099 4.686828 3.498805 2.163998 1.088418 48 H 5.816552 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598629 5.684846 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713986 3.015916 2.496426 3.708662 1.398726 22 C 5.964502 4.393018 3.763986 2.446815 2.417086 23 C 6.305802 5.195764 4.257614 1.427237 2.791572 24 C 5.520896 4.937780 3.753297 2.446974 2.417452 25 C 4.140233 3.760635 2.478906 3.709735 1.398107 26 C 3.835225 6.192159 5.724316 10.263402 6.737372 27 C 4.829021 7.189597 6.533413 10.541564 7.367417 28 C 6.072251 8.468126 7.877774 11.884943 8.743552 29 C 6.522442 8.910945 8.509076 12.905195 9.520546 30 C 5.828072 8.133089 7.910506 12.686977 9.048362 31 C 4.498946 6.780099 6.559994 11.430314 7.715597 32 H 7.054984 8.491462 7.722516 10.091722 8.026175 33 H 5.476289 7.188366 7.020952 11.444651 8.013716 34 H 2.477793 4.222185 3.211607 7.092535 3.809380 35 H 2.117408 4.259054 4.326420 9.774868 5.691087 36 H 3.478919 1.076091 2.207045 6.598469 2.933860 37 H 4.824920 2.719836 2.721745 4.570932 2.155494 38 H 6.851601 5.051570 4.634997 2.666802 3.396735 39 H 6.157435 5.875395 4.619372 2.667672 3.397083 40 H 3.755495 4.031167 2.676360 4.581131 2.144024 41 H 4.849687 7.105754 6.273060 9.809486 6.926039 42 H 7.579712 9.970712 9.581136 13.927787 10.589089 43 H 6.472937 8.681432 8.600560 13.558826 9.809224 44 H 3.045700 4.663156 4.600447 9.538746 5.745225 45 H 2.629410 3.927497 3.453225 7.856600 4.313513 46 H 2.745255 4.784267 4.142016 8.473421 5.015577 47 H 2.699372 4.527253 4.395814 9.380028 5.560156 48 H 3.427709 5.714062 5.375580 10.150973 6.475617 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015900 9.055258 9.003815 7.891241 6.680189 27 C 8.708967 9.622350 9.375594 8.147230 7.054311 28 C 10.085901 11.003931 10.739453 9.492779 8.420475 29 C 10.820836 11.835721 11.699295 10.512294 9.362630 30 C 10.278482 11.387189 11.411160 10.322184 9.090540 31 C 8.922160 10.050149 10.129329 9.089893 7.830315 32 H 8.945872 9.509419 9.230350 8.339608 7.699768 33 H 8.979013 10.029841 10.218261 9.385314 8.257492 34 H 5.153443 6.031255 5.848692 4.709248 3.525533 35 H 6.801674 8.063664 8.378199 7.512120 6.140205 36 H 2.910892 4.235715 5.266984 5.287548 4.292786 37 H 1.080678 2.126283 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862539 3.399314 2.150517 1.080279 2.141602 40 H 3.385980 3.861934 3.384332 2.136881 1.079676 41 H 8.290038 9.091636 8.712536 7.427743 6.432352 42 H 11.895504 12.901761 12.739629 11.533219 10.403168 43 H 10.988160 12.147122 12.256046 11.217141 9.955635 44 H 6.706051 7.876870 8.209162 7.450332 6.202427 45 H 5.305792 6.352964 6.569310 5.800874 4.634913 46 H 6.365114 7.340200 7.212980 6.060399 4.840730 47 H 6.750584 7.894999 8.042797 7.080893 5.780437 48 H 7.781866 8.869192 8.853044 7.736120 6.466554 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385749 1.380328 32 H 5.149650 5.149264 5.730235 6.281081 6.275941 33 H 3.380887 4.288180 4.715946 4.429834 3.545381 34 H 3.182046 3.591195 4.972924 5.854770 5.615180 35 H 2.708618 3.937674 4.875914 4.948125 4.036925 36 H 7.235127 8.258233 9.529973 9.937613 9.111296 37 H 8.323979 9.154065 10.513221 11.133259 10.468553 38 H 10.034900 10.648831 12.031273 12.830901 12.334177 39 H 8.109414 8.183263 9.480723 10.594544 10.544423 40 H 5.853451 6.107326 7.455474 8.452931 8.277100 41 H 2.141461 1.078118 2.141906 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896228 4.194355 5.172789 5.233387 4.260435 45 H 3.444036 4.433395 5.669207 6.124980 5.452128 46 H 3.360003 3.612949 4.718060 5.485954 5.324527 47 H 3.996494 4.612451 5.524009 5.913595 5.448409 48 H 2.664218 3.039707 3.796370 4.215544 3.950406 31 32 33 34 35 31 C 0.000000 32 H 5.733523 0.000000 33 H 2.922980 4.152120 0.000000 34 H 4.416674 5.373876 5.236168 0.000000 35 H 2.802294 7.008368 4.401454 3.493622 0.000000 36 H 7.761626 9.337825 8.024379 5.258275 5.199081 37 H 9.094266 9.389567 9.049131 5.699748 6.827043 38 H 10.982667 10.326526 10.833246 7.060538 8.936077 39 H 9.384660 8.349660 9.759220 4.970041 8.039362 40 H 7.073615 7.171906 7.730749 2.701252 5.585703 41 H 3.358151 5.069573 4.986121 3.153177 4.414160 42 H 3.376682 6.966457 5.203411 6.903962 5.945641 43 H 2.129215 6.956024 3.776881 6.532769 4.528225 44 H 2.969382 5.152374 2.546141 3.532458 2.452460 45 H 4.131318 4.677428 3.708990 2.391562 3.254592 46 H 4.352972 7.437639 6.384528 2.558639 3.053946 47 H 4.501064 8.581895 6.690648 3.844827 2.509811 48 H 3.199772 7.601586 5.768409 3.657281 2.478302 36 37 38 39 40 36 H 0.000000 37 H 2.266502 0.000000 38 H 4.687855 2.450184 0.000000 39 H 6.302264 4.943057 4.290438 0.000000 40 H 4.766378 4.285162 4.942096 2.466784 0.000000 41 H 8.179004 8.846149 10.141854 7.359692 5.433503 42 H 10.992786 12.211344 13.901693 11.576829 9.474484 43 H 9.606763 11.093463 13.060333 11.493251 9.188480 44 H 5.523670 6.714002 8.682938 7.990085 5.784159 45 H 4.824673 5.494362 7.201968 6.325399 4.279449 46 H 5.801824 6.805596 8.361144 6.284859 3.967136 47 H 5.430322 6.940094 8.820102 7.494018 5.126192 48 H 6.718581 8.074006 9.858505 7.989512 5.623271 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653850 6.242859 4.712682 0.000000 45 H 4.477381 7.181872 6.118685 1.767529 0.000000 46 H 3.373989 6.437827 6.188004 4.650862 4.329036 47 H 4.722758 6.817265 6.074878 4.768522 4.904855 48 H 3.317562 5.104876 4.705933 4.427622 4.775495 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390042 0.0703933 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4043714775 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3645263300 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000017 0.000014 -0.000015 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 627. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3090 1578. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 627. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2002 60. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000019 0.000004231 0.000001394 2 9 0.000002427 0.000003647 0.000001640 3 9 -0.000001790 -0.000001411 -0.000000812 4 8 -0.000000875 -0.000000909 -0.000000344 5 7 0.000004101 -0.000000778 0.000000243 6 7 0.000003726 -0.000002923 -0.000000257 7 7 0.000005541 -0.000002208 0.000000422 8 7 -0.000001266 0.000000913 0.000000124 9 7 -0.000003375 -0.000006202 -0.000002826 10 6 0.000004868 -0.000003983 -0.000000366 11 6 0.000004890 -0.000000507 0.000000510 12 6 0.000002317 0.000000346 0.000000552 13 6 0.000000450 0.000000530 0.000000202 14 6 -0.000000810 0.000002537 0.000000860 15 6 -0.000002950 0.000002883 0.000000452 16 6 -0.000000688 0.000002424 0.000000747 17 6 -0.000000433 0.000002938 0.000000941 18 6 -0.000000954 0.000001125 0.000000151 19 6 -0.000002729 -0.000005169 -0.000002122 20 6 -0.000001473 -0.000000453 -0.000000387 21 6 -0.000000955 -0.000000443 -0.000000259 22 6 -0.000001365 -0.000001923 -0.000001019 23 6 -0.000002431 -0.000003435 -0.000001717 24 6 -0.000002945 -0.000003542 -0.000001601 25 6 -0.000002391 -0.000002099 -0.000001107 26 6 0.000000359 0.000000911 0.000000304 27 6 -0.000000653 -0.000000401 -0.000000361 28 6 -0.000000750 -0.000000269 -0.000000019 29 6 0.000000402 0.000001255 0.000000372 30 6 0.000001363 0.000002544 0.000000990 31 6 0.000001140 0.000002252 0.000001110 32 1 0.000005186 -0.000005136 -0.000000870 33 1 0.000005413 0.000000756 0.000001290 34 1 -0.000001013 -0.000000918 -0.000000503 35 1 -0.000000047 0.000003835 0.000001261 36 1 -0.000000155 0.000003513 0.000001211 37 1 -0.000000207 0.000000805 0.000000253 38 1 -0.000001033 -0.000001856 -0.000000792 39 1 -0.000003673 -0.000004760 -0.000002288 40 1 -0.000002837 -0.000002063 -0.000001256 41 1 -0.000001649 -0.000001444 -0.000000859 42 1 0.000000260 0.000001345 0.000000498 43 1 0.000002179 0.000003647 0.000001626 44 1 0.000003056 0.000001860 0.000001168 45 1 0.000002451 0.000000005 0.000000455 46 1 -0.000003813 0.000001519 -0.000000157 47 1 -0.000003778 0.000004047 0.000000721 48 1 -0.000003111 0.000002965 0.000000426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006202 RMS 0.000002236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000066 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= -1.64D-11 DEPred=-2.43D-11 R= 6.75D-01 Trust test= 6.75D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-7.04985662D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052730D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003337 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 -0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 -0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 -0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 -0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 -0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 -0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05306 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 -0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 -0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 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A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12652 0.00000 0.00000 0.00000 0.00000 2.12652 A5 2.23828 -0.00000 0.00000 -0.00000 -0.00000 2.23828 A6 1.78433 -0.00000 0.00000 -0.00000 -0.00000 1.78433 A7 1.78512 0.00000 0.00000 0.00000 0.00000 1.78512 A8 1.95843 0.00000 0.00000 0.00000 0.00000 1.95843 A9 2.01205 0.00000 0.00000 0.00000 0.00000 2.01205 A10 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A11 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A12 1.92748 -0.00000 0.00000 -0.00000 -0.00000 1.92748 A13 2.13866 0.00000 0.00000 0.00000 0.00000 2.13866 A14 2.21698 0.00000 0.00000 0.00000 0.00000 2.21698 A15 1.97194 -0.00000 0.00000 0.00000 0.00000 1.97194 A16 1.87898 0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.88470 -0.00000 0.00000 0.00000 0.00000 1.88470 A18 1.93174 0.00000 0.00000 -0.00000 -0.00000 1.93174 A19 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A20 1.89888 0.00000 0.00000 0.00000 0.00000 1.89888 A21 1.91452 -0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.422768D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901839 8.101473 6.704200 2 9 0 -1.704621 11.027366 3.033247 3 9 0 2.317921 9.179442 -0.077775 4 8 0 1.178728 8.316901 4.486447 5 7 0 1.080398 11.284856 4.982749 6 7 0 2.362989 11.070278 5.339856 7 7 0 2.165368 13.019812 4.214710 8 7 0 -0.479054 7.325823 6.511560 9 7 0 3.573588 4.012775 12.031499 10 6 0 2.969500 12.137809 4.858352 11 6 0 0.983824 12.443673 4.310768 12 6 0 0.046628 10.313042 5.239232 13 6 0 0.063800 9.133618 4.237087 14 6 0 -1.256564 8.316970 4.394167 15 6 0 -1.258388 7.086941 3.485867 16 6 0 -1.425892 7.893477 5.822666 17 6 0 -2.170083 7.374658 8.070927 18 6 0 -0.876432 7.028211 7.795199 19 6 0 2.818876 4.523990 11.315292 20 6 0 0.069649 6.386335 8.713029 21 6 0 -0.205996 6.278582 10.080087 22 6 0 0.689037 5.667142 10.935961 23 6 0 1.889059 5.153217 10.434088 24 6 0 2.177860 5.258781 9.070995 25 6 0 1.273030 5.869942 8.223219 26 6 0 0.190198 9.631057 2.809688 27 6 0 1.219915 9.176781 1.992221 28 6 0 1.314259 9.633881 0.690919 29 6 0 0.417205 10.536739 0.151824 30 6 0 -0.612057 11.000289 0.959351 31 6 0 -0.703511 10.541400 2.257952 32 1 0 4.029052 12.287943 4.982861 33 1 0 0.047248 12.817222 3.931577 34 1 0 1.001546 7.861354 5.326689 35 1 0 -2.084778 8.971393 4.123435 36 1 0 -2.727155 7.231294 8.980372 37 1 0 -1.121337 6.686770 10.484313 38 1 0 0.469749 5.590321 11.990847 39 1 0 3.104876 4.860966 8.684488 40 1 0 1.490022 5.946603 7.168356 41 1 0 1.939322 8.473076 2.378990 42 1 0 0.526708 10.869008 -0.869542 43 1 0 -1.338837 11.711828 0.596622 44 1 0 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6.239964 9.476327 4.995083 5.949127 18 C 2.538591 6.273382 8.764440 4.102712 5.464255 19 C 8.172339 11.460723 12.317718 7.981816 9.425111 20 C 3.975781 7.546332 9.493915 4.777148 6.239560 21 C 4.689042 8.628718 10.861275 6.112365 7.259506 22 C 6.060376 9.844515 11.674413 6.989797 8.194669 23 C 6.749592 10.109036 11.264709 6.774061 8.244272 24 C 6.283786 9.208943 9.954456 5.600754 7.364222 25 C 4.971588 7.899445 8.997283 4.467658 6.313402 26 C 5.202648 2.364317 3.615053 2.348556 2.872230 27 C 6.351999 3.614043 2.343183 2.638608 3.661517 28 C 7.502220 4.067178 1.343407 4.019806 4.604369 29 C 7.738230 3.611850 2.346847 4.929153 4.933289 30 C 6.830046 2.344243 3.602206 4.779946 4.374141 31 C 5.527659 1.356269 4.054578 3.668434 3.340595 32 H 8.278092 6.185876 6.180679 4.913242 3.114602 33 H 6.214728 2.660757 5.870631 4.673437 2.126148 34 H 4.146276 4.754666 5.716506 0.972072 3.441638 35 H 2.843360 2.357977 6.089106 3.348225 4.013586 36 H 2.443089 7.129097 10.549791 6.052258 6.849074 37 H 4.411443 8.642880 11.384183 6.627369 7.500483 38 H 6.754415 10.701772 12.725925 8.015791 9.050638 39 H 7.106550 9.648433 9.800295 5.768629 7.685554 40 H 4.913995 7.288279 7.977661 3.592750 5.782872 41 H 6.502490 4.497863 2.584180 2.245945 3.927266 42 H 8.762177 4.498407 2.586498 5.968668 5.893116 43 H 7.264995 2.557231 4.498852 5.744075 5.027237 44 H 3.697167 2.322664 6.407239 3.345403 2.051715 45 H 3.622461 3.890770 6.706719 2.571383 2.056593 46 H 4.225119 4.805216 5.411462 2.564164 5.211196 47 H 3.539544 4.577300 6.402701 3.901767 5.932277 48 H 4.648269 3.725638 4.679558 3.268535 5.181230 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844692 6.685058 0.000000 9 N 9.800612 12.008830 7.607229 0.000000 10 C 1.318834 1.356036 6.146611 10.855190 0.000000 11 C 2.201666 1.318032 5.759851 11.721630 2.082381 12 C 2.439070 3.586824 3.289169 9.913007 3.466702 13 C 3.202034 4.418098 2.955679 9.964663 4.225426 14 C 4.645019 5.818810 2.463787 10.009261 5.716108 15 C 5.693735 6.888561 3.133568 10.287193 6.728300 16 C 4.967977 6.462351 1.301272 8.865905 6.185768 17 C 6.454851 8.095326 2.300780 7.744556 7.708667 18 C 5.732440 7.613917 1.376304 6.844106 7.037347 19 C 8.875109 11.091633 6.465481 1.159261 9.984237 20 C 6.211041 8.284319 2.455643 5.378069 7.506472 21 C 7.213170 9.245009 3.729029 4.819456 8.466453 22 C 7.956908 10.070577 4.867339 3.501110 9.165554 23 C 7.822239 10.031965 5.070937 2.586498 9.002261 24 C 6.908630 9.155177 4.228779 3.502167 8.105189 25 C 6.045270 8.245305 2.849415 4.821269 7.313446 26 C 3.632372 4.166419 4.412012 11.316105 4.266773 27 C 4.012308 4.538968 5.170780 11.532296 4.476991 28 C 4.977519 4.960446 6.513291 12.857301 5.135853 29 C 5.566544 5.072354 7.180494 13.915874 5.588295 30 C 5.295717 4.731799 6.659310 13.745452 5.415137 31 C 4.379642 4.266368 5.336993 12.507548 4.775103 32 H 2.094259 2.144530 6.876232 10.879759 1.077355 33 H 3.224550 2.146541 6.090054 12.472454 3.140075 34 H 3.485813 5.403764 1.970504 8.147481 4.730777 35 H 5.066324 5.870415 3.315025 10.915241 6.009328 36 H 7.341711 8.952946 3.340348 7.705038 8.574194 37 H 7.604019 9.498304 4.074762 5.620174 8.837432 38 H 8.823263 10.887643 5.825357 3.481971 9.999542 39 H 7.091721 9.350313 4.862272 3.484481 8.222535 40 H 5.509767 7.694830 2.492165 5.633037 6.771706 41 H 3.961273 4.908542 4.923704 10.758069 4.542992 42 H 6.478353 5.758540 8.249023 14.924084 6.354987 43 H 6.050899 5.203925 7.413687 14.634335 6.074996 44 H 3.282403 3.901271 3.764687 10.637435 4.106548 45 H 2.613198 4.194674 2.693773 8.933677 3.810656 46 H 5.622783 7.070274 2.925506 9.532132 6.709256 47 H 6.653952 7.842346 3.442653 10.483812 7.719862 48 H 5.885555 6.796040 4.133432 11.228564 6.765421 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436326 1.547783 0.000000 14 C 4.696379 2.529180 1.560433 0.000000 15 C 5.865369 3.896805 2.549784 1.529047 0.000000 16 C 5.366270 2.891886 2.504235 1.499542 2.477738 17 C 7.055553 4.643964 4.773102 3.903977 4.683669 18 C 6.702913 4.263229 4.239922 3.656831 4.326625 19 C 10.730897 8.838381 8.884824 8.882448 9.191991 20 C 7.543670 5.242788 5.251824 4.913121 5.438544 21 C 8.526960 6.306707 6.508814 6.130938 6.726419 22 C 9.481637 7.379011 7.568507 7.321340 7.830211 23 C 9.563746 7.550157 7.588016 7.508990 7.869148 24 C 8.701043 6.691048 6.546013 6.559003 6.807616 25 C 7.655381 5.490845 5.291793 5.200811 5.507420 26 C 3.285406 2.527529 1.516868 2.516052 3.004687 27 C 4.012977 3.634663 2.525448 3.555498 3.569369 28 C 4.594282 4.770252 3.793312 4.696534 4.573527 29 C 4.610236 5.105790 4.333938 5.072115 5.081787 30 C 3.982736 4.384467 3.832074 4.406081 4.702692 31 C 3.267996 3.082675 2.547075 3.133268 3.707958 32 H 3.122399 4.452602 5.121442 6.637238 7.566270 33 H 1.077265 2.825044 3.696288 4.708097 5.894019 34 H 4.693618 2.632545 1.919702 2.485205 3.015899 35 H 4.637687 2.754618 2.157689 1.089726 2.154199 36 H 7.921203 5.584547 5.822973 4.937064 5.689262 37 H 8.699787 6.482659 6.813182 6.306007 7.011218 38 H 10.306130 8.250299 8.534667 8.253745 8.806873 39 H 9.006982 7.137773 6.876269 7.026591 7.142738 40 H 7.115754 4.987053 4.558893 4.567110 4.734432 41 H 4.517785 3.892140 2.721474 3.781401 3.656760 42 H 5.433612 6.152779 5.413273 6.115520 6.038227 43 H 4.441310 5.042811 4.676275 5.094426 5.453786 44 H 2.642312 1.086435 2.182589 2.664603 4.135035 45 H 3.274044 1.087406 2.157156 2.844983 4.211323 46 H 6.178747 4.173370 2.770776 2.157402 1.088295 47 H 6.753104 4.686827 3.498804 2.163998 1.088418 48 H 5.816565 4.236164 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598630 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713986 3.015914 2.496426 3.708662 1.398727 22 C 5.964502 4.393017 3.763986 2.446815 2.417086 23 C 6.305803 5.195764 4.257615 1.427237 2.791573 24 C 5.520897 4.937781 3.753298 2.446975 2.417452 25 C 4.140234 3.760637 2.478907 3.709735 1.398107 26 C 3.835227 6.192164 5.724318 10.263400 6.737372 27 C 4.829024 7.189604 6.533420 10.541575 7.367426 28 C 6.072253 8.468131 7.877781 11.884955 8.743562 29 C 6.522445 8.910949 8.509080 12.905200 9.520550 30 C 5.828073 8.133090 7.910506 12.686972 9.048360 31 C 4.498946 6.780101 6.559992 11.430303 7.715592 32 H 7.055000 8.491513 7.722552 10.091738 8.026208 33 H 5.476278 7.188343 7.020926 11.444599 8.013681 34 H 2.477798 4.222196 3.211615 7.092535 3.809385 35 H 2.117408 4.259053 4.326419 9.774867 5.691086 36 H 3.478919 1.076091 2.207046 6.598469 2.933860 37 H 4.824920 2.719833 2.721745 4.570932 2.155494 38 H 6.851602 5.051568 4.634997 2.666802 3.396735 39 H 6.157436 5.875397 4.619373 2.667673 3.397083 40 H 3.755497 4.031171 2.676362 4.581131 2.144025 41 H 4.849691 7.105764 6.273071 9.809505 6.926054 42 H 7.579715 9.970715 9.581140 13.927794 10.589095 43 H 6.472937 8.681431 8.600558 13.558815 9.809219 44 H 3.045685 4.663146 4.600420 9.538693 5.745187 45 H 2.629420 3.927522 3.453222 7.856552 4.313490 46 H 2.745256 4.784265 4.142027 8.473456 5.015598 47 H 2.699372 4.527243 4.395820 9.380061 5.560172 48 H 3.427709 5.714057 5.375586 10.151000 6.475631 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397344 0.000000 25 C 2.408830 2.782291 2.404397 1.382375 0.000000 26 C 8.015906 9.055262 9.003813 7.891234 6.680182 27 C 8.708981 9.622364 9.375604 8.147235 7.054314 28 C 10.085915 11.003946 10.739464 9.492786 8.420480 29 C 10.820844 11.835729 11.699300 10.512296 9.362631 30 C 10.278483 11.387188 11.411155 10.322176 9.090533 31 C 8.922159 10.050145 10.129321 9.089880 7.830303 32 H 8.945935 9.509475 9.230372 8.339597 7.699761 33 H 8.978981 10.029802 10.218213 9.385263 8.257447 34 H 5.153456 6.031265 5.848693 4.709239 3.525523 35 H 6.801673 8.063662 8.378198 7.512119 6.140204 36 H 2.910889 4.235713 5.266984 5.287551 4.292789 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290059 9.091658 8.712554 7.427754 6.432361 42 H 11.895513 12.901770 12.739636 11.533223 10.403171 43 H 10.988157 12.147116 12.256037 11.217129 9.955625 44 H 6.706024 7.876835 8.209113 7.450274 6.202373 45 H 5.305788 6.352946 6.569267 5.800812 4.634856 46 H 6.365129 7.340221 7.213011 6.060438 4.840766 47 H 6.750590 7.895013 8.042826 7.080933 5.780474 48 H 7.781875 8.869206 8.853067 7.736150 6.466580 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817097 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380329 32 H 5.149615 5.149225 5.730177 6.281009 6.275873 33 H 3.380935 4.288247 4.716020 4.429899 3.545427 34 H 3.182048 3.591199 4.972928 5.854773 5.615182 35 H 2.708616 3.937671 4.875911 4.948123 4.036924 36 H 7.235133 8.258240 9.529978 9.937616 9.111297 37 H 8.323991 9.154084 10.513238 11.133270 10.468558 38 H 10.034907 10.648848 12.031290 12.830911 12.334178 39 H 8.109401 8.183262 9.480727 10.594542 10.544411 40 H 5.853437 6.107322 7.455475 8.452928 8.277090 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400768 3.862819 3.371301 2.159251 1.079847 44 H 2.896235 4.194363 5.172798 5.233398 4.260445 45 H 3.444034 4.433391 5.669202 6.124976 5.452127 46 H 3.360005 3.612950 4.718064 5.485961 5.324534 47 H 3.996496 4.612450 5.524011 5.913601 5.448416 48 H 2.664220 3.039706 3.796372 4.215551 3.950415 31 32 33 34 35 31 C 0.000000 32 H 5.733471 0.000000 33 H 2.923016 4.152120 0.000000 34 H 4.416674 5.373891 5.236186 0.000000 35 H 2.802293 7.008355 4.401448 3.493623 0.000000 36 H 7.761627 9.337886 8.024352 5.258287 5.199080 37 H 9.094271 9.389655 9.049109 5.699769 6.827041 38 H 10.982666 10.326599 10.833209 7.060552 8.936074 39 H 9.384642 8.349619 9.759163 4.970024 8.039361 40 H 7.073599 7.171866 7.730701 2.701225 5.585704 41 H 3.358151 5.069550 4.986188 3.153182 4.414157 42 H 3.376683 6.966377 5.203476 6.903965 5.945639 43 H 2.129216 6.955950 3.776911 6.532770 4.528225 44 H 2.969390 5.152375 2.546128 3.532447 2.452457 45 H 4.131318 4.677436 3.708978 2.391549 3.254605 46 H 4.352976 7.437634 6.384554 2.558641 3.053945 47 H 4.501069 8.581887 6.690659 3.844830 2.509811 48 H 3.199779 7.601563 5.768440 3.657283 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266494 0.000000 38 H 4.687851 2.450183 0.000000 39 H 6.302268 4.943056 4.290438 0.000000 40 H 4.766383 4.285162 4.942096 2.466783 0.000000 41 H 8.179014 8.846173 10.141879 7.359698 5.433503 42 H 10.992788 12.211355 13.901704 11.576831 9.474484 43 H 9.606762 11.093464 13.060329 11.493236 9.188468 44 H 5.523661 6.713990 8.682908 7.990018 5.784097 45 H 4.824701 5.494382 7.201960 6.325322 4.279373 46 H 5.801820 6.805602 8.361160 6.284906 3.967183 47 H 5.430309 6.940088 8.820111 7.494068 5.126241 48 H 6.718575 8.074007 9.858516 7.989548 5.623305 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517984 0.000000 44 H 4.653856 6.242870 4.712692 0.000000 45 H 4.477376 7.181869 6.118685 1.767529 0.000000 46 H 3.373987 6.437834 6.188011 4.650856 4.329033 47 H 4.722755 6.817272 6.074887 4.768516 4.904860 48 H 3.317557 5.104883 4.705943 4.427622 4.775498 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390044 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4046442289 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3647990781 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000019 -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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 204. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3046 1659. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2980 2432. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000044 0.000004364 0.000001557 2 9 0.000002337 0.000003431 0.000001647 3 9 -0.000001725 -0.000001452 -0.000000777 4 8 -0.000000614 -0.000001016 -0.000000638 5 7 0.000003072 -0.000001216 0.000000401 6 7 0.000003633 -0.000002869 -0.000000278 7 7 0.000006157 -0.000002639 0.000000235 8 7 -0.000001068 0.000000871 0.000000023 9 7 -0.000003173 -0.000006389 -0.000002678 10 6 0.000004824 -0.000002944 -0.000000572 11 6 0.000005438 -0.000000543 0.000000740 12 6 0.000002514 0.000000500 0.000000638 13 6 0.000000107 0.000000849 0.000000440 14 6 -0.000000832 0.000002534 0.000000605 15 6 -0.000003091 0.000002694 0.000000373 16 6 -0.000000842 0.000002496 0.000000601 17 6 -0.000000312 0.000002915 0.000000890 18 6 -0.000001149 0.000001153 0.000000384 19 6 -0.000002861 -0.000005025 -0.000002192 20 6 -0.000001470 -0.000000439 -0.000000467 21 6 -0.000000962 -0.000000371 -0.000000322 22 6 -0.000001517 -0.000001853 -0.000000785 23 6 -0.000002436 -0.000003503 -0.000001559 24 6 -0.000002872 -0.000003568 -0.000001903 25 6 -0.000002496 -0.000002001 -0.000001172 26 6 0.000000130 0.000000901 0.000000488 27 6 -0.000000764 -0.000000408 -0.000000231 28 6 -0.000000792 -0.000000022 -0.000000438 29 6 0.000000159 0.000001206 0.000000625 30 6 0.000001413 0.000002407 0.000001174 31 6 0.000001513 0.000002414 0.000000825 32 1 0.000005059 -0.000005228 -0.000000801 33 1 0.000005363 0.000000811 0.000001177 34 1 -0.000001025 -0.000000939 -0.000000464 35 1 0.000000017 0.000003779 0.000001325 36 1 -0.000000095 0.000003462 0.000001094 37 1 -0.000000150 0.000000803 0.000000231 38 1 -0.000000991 -0.000001857 -0.000000827 39 1 -0.000003648 -0.000004825 -0.000002286 40 1 -0.000002868 -0.000002116 -0.000001202 41 1 -0.000001467 -0.000001608 -0.000000708 42 1 0.000000276 0.000001314 0.000000547 43 1 0.000002212 0.000003601 0.000001643 44 1 0.000003285 0.000001859 0.000001213 45 1 0.000002318 -0.000000028 0.000000423 46 1 -0.000003798 0.000001480 -0.000000172 47 1 -0.000003759 0.000004063 0.000000700 48 1 -0.000003095 0.000002952 0.000000472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006389 RMS 0.000002238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000490 RMS 0.000000087 Search for a local minimum. Step number 168 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 DE= 5.64D-11 DEPred=-2.42D-11 R=-2.33D+00 Trust test=-2.33D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-1.21873215D-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= 2.11052725D-03 Quartic linear search produced a step of -0.86710. Iteration 1 RMS(Cart)= 0.00002933 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 0.00000 0.00000 -0.00000 0.00000 3.23561 R3 2.56298 0.00000 -0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 -0.00000 0.00000 -0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65388 R6 1.83695 0.00000 0.00000 -0.00000 0.00000 1.83695 R7 2.54841 0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 0.00000 -0.00000 0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 -0.00000 -0.00000 0.00000 0.00000 2.56254 R12 2.49072 0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 0.00000 0.00000 -0.00000 0.00000 2.45905 R14 2.60084 0.00000 -0.00000 0.00000 0.00000 2.60084 R15 2.19069 0.00000 0.00000 -0.00000 0.00000 2.19069 R16 2.03591 -0.00000 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0.00000 2.64204 R35 2.60992 0.00000 0.00000 -0.00000 0.00000 2.60992 R36 2.04219 -0.00000 -0.00000 0.00000 -0.00000 2.04219 R37 2.64295 0.00000 0.00000 -0.00000 0.00000 2.64295 R38 2.04123 -0.00000 -0.00000 0.00000 -0.00000 2.04123 R39 2.64060 0.00000 0.00000 -0.00000 0.00000 2.64060 R40 2.61231 0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 0.00000 -0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 -0.00000 -0.00000 0.00000 0.00000 2.04029 R43 2.62865 0.00000 -0.00000 0.00000 0.00000 2.62865 R44 2.62655 -0.00000 -0.00000 0.00000 0.00000 2.62655 R45 2.61249 0.00000 0.00000 -0.00000 0.00000 2.61249 R46 2.03735 0.00000 0.00000 -0.00000 0.00000 2.03735 R47 2.61198 -0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 -0.00000 -0.00000 0.00000 -0.00000 2.62281 R49 2.04019 -0.00000 0.00000 -0.00000 0.00000 2.04019 R50 2.60844 -0.00000 -0.00000 0.00000 -0.00000 2.60844 R51 2.04062 -0.00000 -0.00000 0.00000 -0.00000 2.04062 A1 1.56190 -0.00000 -0.00000 -0.00000 -0.00000 1.56190 A2 1.85595 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-0.00000 3.13999 D100 0.00534 0.00000 0.00000 -0.00000 0.00000 0.00534 D101 3.13375 -0.00000 -0.00000 -0.00000 -0.00000 3.13375 D102 -0.01043 -0.00000 -0.00000 -0.00000 -0.00000 -0.01043 D103 -0.00195 0.00000 -0.00000 0.00000 0.00000 -0.00195 D104 3.13706 -0.00000 -0.00000 0.00000 0.00000 3.13706 D105 0.02911 -0.00000 -0.00000 0.00000 0.00000 0.02911 D106 -3.13400 0.00000 0.00000 0.00000 0.00000 -3.13400 D107 -3.11849 -0.00000 -0.00000 0.00000 -0.00000 -3.11849 D108 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D109 -3.14144 -0.00000 -0.00000 0.00000 0.00000 -3.14144 D110 -0.00111 -0.00000 -0.00000 0.00000 -0.00000 -0.00111 D111 0.00276 0.00000 -0.00000 -0.00000 -0.00000 0.00276 D112 -3.14010 -0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D113 -3.13831 0.00000 0.00000 -0.00000 -0.00000 -3.13831 D114 -0.00169 0.00000 -0.00000 -0.00000 -0.00000 -0.00169 D115 0.00455 0.00000 0.00000 -0.00000 0.00000 0.00455 D116 3.14117 0.00000 0.00000 -0.00000 0.00000 3.14117 D117 -0.00481 0.00000 -0.00000 0.00000 -0.00000 -0.00481 D118 3.13356 0.00000 0.00000 0.00000 0.00000 3.13356 D119 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D120 -0.00300 0.00000 0.00000 -0.00000 0.00000 -0.00300 D121 3.12212 0.00000 0.00000 -0.00000 0.00000 3.12212 D122 0.00185 -0.00000 -0.00000 0.00000 0.00000 0.00185 D123 -0.01631 0.00000 0.00000 -0.00000 0.00000 -0.01631 D124 -3.13658 -0.00000 -0.00000 0.00000 -0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.585184D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901829 8.101500 6.704212 2 9 0 -1.704641 11.027354 3.033226 3 9 0 2.317929 9.179440 -0.077766 4 8 0 1.178729 8.316930 4.486459 5 7 0 1.080385 11.284870 4.982757 6 7 0 2.362962 11.070304 5.339924 7 7 0 2.165386 13.019801 4.214706 8 7 0 -0.479053 7.325824 6.511559 9 7 0 3.573587 4.012738 12.031476 10 6 0 2.969492 12.137819 4.858411 11 6 0 0.983839 12.443665 4.310735 12 6 0 0.046606 10.313063 5.239227 13 6 0 0.063793 9.133632 4.237089 14 6 0 -1.256563 8.316972 4.394168 15 6 0 -1.258371 7.086938 3.485875 16 6 0 -1.425891 7.893485 5.822669 17 6 0 -2.170071 7.374683 8.070938 18 6 0 -0.876426 7.028221 7.795202 19 6 0 2.818876 4.523962 11.315274 20 6 0 0.069653 6.386336 8.713028 21 6 0 -0.205979 6.278596 10.080088 22 6 0 0.689052 5.667147 10.935958 23 6 0 1.889061 5.153199 10.434076 24 6 0 2.177851 5.258750 9.070980 25 6 0 1.273022 5.869921 8.223209 26 6 0 0.190192 9.631061 2.809686 27 6 0 1.219916 9.176788 1.992227 28 6 0 1.314260 9.633877 0.690921 29 6 0 0.417199 10.536721 0.151815 30 6 0 -0.612069 11.000269 0.959335 31 6 0 -0.703524 10.541392 2.257939 32 1 0 4.029039 12.287958 4.982959 33 1 0 0.047278 12.817201 3.931493 34 1 0 1.001545 7.861378 5.326698 35 1 0 -2.084783 8.971384 4.123430 36 1 0 -2.727139 7.231326 8.980386 37 1 0 -1.121310 6.686802 10.484321 38 1 0 0.469773 5.590335 11.990846 39 1 0 3.104856 4.860919 8.684466 40 1 0 1.490004 5.946572 7.168342 41 1 0 1.939327 8.473092 2.379005 42 1 0 0.526703 10.868982 -0.869554 43 1 0 -1.338855 11.711798 0.596596 44 1 0 -0.907952 10.830811 5.206104 45 1 0 0.197089 9.919366 6.241628 46 1 0 -0.405990 6.452283 3.720490 47 1 0 -2.172306 6.512822 3.626480 48 1 0 -1.194007 7.384727 2.440867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844587 0.000000 3 F 8.625720 5.410557 0.000000 4 O 4.649279 4.215698 4.782661 0.000000 5 N 5.381011 3.409305 5.619007 3.010756 0.000000 6 N 6.196216 4.676334 5.738359 3.116389 1.348558 7 N 7.487590 4.510305 5.761681 4.812935 2.185662 8 N 2.551202 5.225150 7.394471 2.798493 4.521408 9 N 9.328919 12.571120 13.225174 9.010477 10.429976 10 C 7.360113 5.139256 5.791579 4.236080 2.076466 11 C 6.299329 3.296345 5.629733 4.135070 1.343034 12 C 3.966164 2.905773 5.891894 2.415141 1.441834 13 C 3.993358 2.857067 4.868387 1.404375 2.493452 14 C 2.844228 3.065797 5.789563 2.437040 3.823112 15 C 3.753397 3.991357 5.465164 2.907492 5.033197 16 C 1.731700 4.204739 7.105279 2.957838 4.299809 17 C 1.712212 6.239966 9.476321 4.995075 5.949108 18 C 2.538591 6.273390 8.764432 4.102708 5.464249 19 C 8.172339 11.460743 12.317702 7.981817 9.425125 20 C 3.975781 7.546345 9.493904 4.777146 6.239561 21 C 4.689043 8.628729 10.861261 6.112357 7.259496 22 C 6.060377 9.844530 11.674397 6.989790 8.194666 23 C 6.749592 10.109054 11.264695 6.774061 8.244284 24 C 6.283786 9.208963 9.954444 5.600762 7.364245 25 C 4.971587 7.899463 8.997273 4.467666 6.313422 26 C 5.202642 2.364317 3.615053 2.348556 2.872240 27 C 6.351994 3.614043 2.343183 2.638607 3.661523 28 C 7.502217 4.067178 1.343407 4.019805 4.604382 29 C 7.738227 3.611849 2.346847 4.929152 4.933310 30 C 6.830043 2.344242 3.602206 4.779945 4.374166 31 C 5.527654 1.356269 4.054578 3.668434 3.340617 32 H 8.278047 6.185925 6.180754 4.913231 3.114602 33 H 6.214744 2.660762 5.870546 4.673394 2.126148 34 H 4.146267 4.754668 5.716501 0.972072 3.441629 35 H 2.843360 2.357979 6.089105 3.348225 4.013595 36 H 2.443089 7.129098 10.549785 6.052249 6.849050 37 H 4.411445 8.642887 11.384168 6.627356 7.500460 38 H 6.754417 10.701785 12.725908 8.015782 9.050629 39 H 7.106549 9.648456 9.800285 5.768643 7.685589 40 H 4.913993 7.288298 7.977654 3.592768 5.782905 41 H 6.502484 4.497863 2.584180 2.245943 3.927264 42 H 8.762175 4.498407 2.586498 5.968667 5.893137 43 H 7.264992 2.557230 4.498852 5.744075 5.027266 44 H 3.697163 2.322658 6.407231 3.345404 2.051716 45 H 3.622418 3.890766 6.706727 2.571388 2.056592 46 H 4.225131 4.805217 5.411456 2.564167 5.211192 47 H 3.539568 4.577298 6.402694 3.901769 5.932278 48 H 4.648283 3.725636 4.679551 3.268536 5.181233 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844678 6.685056 0.000000 9 N 9.800598 12.008835 7.607228 0.000000 10 C 1.318834 1.356036 6.146598 10.855172 0.000000 11 C 2.201665 1.318032 5.759859 11.721654 2.082381 12 C 2.439069 3.586824 3.289186 9.913039 3.466702 13 C 3.202049 4.418088 2.955684 9.964672 4.225431 14 C 4.645025 5.818810 2.463785 10.009258 5.716112 15 C 5.693747 6.888555 3.133555 10.287168 6.728305 16 C 4.967960 6.462348 1.301272 8.865905 6.185755 17 C 6.454799 8.095312 2.300780 7.744556 7.708625 18 C 5.732404 7.613909 1.376304 6.844106 7.037317 19 C 8.875092 11.091636 6.465481 1.159261 9.984217 20 C 6.211010 8.284314 2.455642 5.378069 7.506443 21 C 7.213118 9.244994 3.729029 4.819456 8.466406 22 C 7.956863 10.070567 4.867338 3.501111 9.165511 23 C 7.822218 10.031966 5.070937 2.586498 9.002238 24 C 6.908632 9.155187 4.228778 3.502166 8.105185 25 C 6.045269 8.245314 2.849415 4.821269 7.313441 26 C 3.632417 4.166417 4.412014 11.316109 4.266804 27 C 4.012361 4.538952 5.170776 11.532290 4.477024 28 C 4.977583 4.960440 6.513287 12.857292 5.135903 29 C 5.566613 5.072369 7.180493 13.915872 5.588359 30 C 5.295780 4.731830 6.659312 13.745459 5.415201 31 C 4.379693 4.266392 5.336998 12.507559 4.775152 32 H 2.094259 2.144530 6.876212 10.879720 1.077355 33 H 3.224549 2.146541 6.090073 12.472496 3.140075 34 H 3.485805 5.403739 1.970503 8.147483 4.730757 35 H 5.066336 5.870430 3.315026 10.915243 6.009343 36 H 7.341651 8.952930 3.340348 7.705038 8.574145 37 H 7.603950 9.498280 4.074762 5.620175 8.837371 38 H 8.823207 10.887627 5.825356 3.481972 9.999489 39 H 7.091744 9.350333 4.862272 3.484480 8.222549 40 H 5.509791 7.694847 2.492165 5.633037 6.771721 41 H 3.961316 4.908510 4.923697 10.758056 4.543008 42 H 6.478425 5.758559 8.249020 14.924080 6.355057 43 H 6.050961 5.203970 7.413691 14.634347 6.075065 44 H 3.282399 3.901276 3.764718 10.637482 4.106548 45 H 2.613185 4.194676 2.693787 8.933719 3.810649 46 H 5.622791 7.070256 2.925488 9.532099 6.709253 47 H 6.653960 7.842344 3.442638 10.483782 7.719866 48 H 5.885579 6.796035 4.133421 11.228538 6.765436 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436309 1.547783 0.000000 14 C 4.696377 2.529180 1.560433 0.000000 15 C 5.865358 3.896805 2.549785 1.529047 0.000000 16 C 5.366272 2.891887 2.504234 1.499542 2.477738 17 C 7.055555 4.643955 4.773096 3.903977 4.683673 18 C 6.702920 4.263236 4.239922 3.656831 4.326618 19 C 10.730919 8.838412 8.884832 8.882445 9.191968 20 C 7.543683 5.242805 5.251828 4.913120 5.438531 21 C 8.526967 6.306715 6.508813 6.130937 6.726410 22 C 9.481650 7.379026 7.568508 7.321339 7.830198 23 C 9.563766 7.550185 7.588023 7.508987 7.869127 24 C 8.701068 6.691084 6.546025 6.559000 6.807590 25 C 7.655402 5.490879 5.291805 5.200808 5.507396 26 C 3.285386 2.527530 1.516868 2.516051 3.004685 27 C 4.012941 3.634664 2.525448 3.555496 3.569365 28 C 4.594251 4.770254 3.793312 4.696532 4.573522 29 C 4.610220 5.105793 4.333938 5.072113 5.081781 30 C 3.982737 4.384470 3.832075 4.406080 4.702689 31 C 3.267997 3.082678 2.547076 3.133269 3.707956 32 H 3.122399 4.452601 5.121451 6.637243 7.566279 33 H 1.077265 2.825045 3.696260 4.708092 5.893998 34 H 4.693597 2.632550 1.919703 2.485202 3.015892 35 H 4.637700 2.754618 2.157690 1.089726 2.154199 36 H 7.921204 5.584535 5.822966 4.937065 5.689268 37 H 8.699787 6.482655 6.813176 6.306006 7.011215 38 H 10.306139 8.250308 8.534666 8.253744 8.806863 39 H 9.007013 7.137818 6.876286 7.026588 7.142707 40 H 7.115781 4.987096 4.558912 4.567107 4.734402 41 H 4.517741 3.892140 2.721474 3.781399 3.656756 42 H 5.433598 6.152783 5.413273 6.115518 6.038221 43 H 4.441324 5.042815 4.676275 5.094426 5.453783 44 H 2.642320 1.086435 2.182589 2.664612 4.135042 45 H 3.274051 1.087406 2.157156 2.844974 4.211316 46 H 6.178727 4.173371 2.770777 2.157402 1.088295 47 H 6.753099 4.686827 3.498804 2.163998 1.088418 48 H 5.816551 4.236164 2.804843 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598630 5.684846 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713986 3.015916 2.496426 3.708662 1.398727 22 C 5.964502 4.393018 3.763986 2.446815 2.417086 23 C 6.305802 5.195764 4.257615 1.427237 2.791573 24 C 5.520896 4.937781 3.753298 2.446974 2.417452 25 C 4.140233 3.760636 2.478906 3.709735 1.398107 26 C 3.835226 6.192160 5.724318 10.263404 6.737374 27 C 4.829021 7.189598 6.533415 10.541569 7.367421 28 C 6.072251 8.468127 7.877776 11.884948 8.743556 29 C 6.522443 8.910946 8.509078 12.905198 9.520549 30 C 5.828073 8.133089 7.910508 12.686978 9.048363 31 C 4.498947 6.780100 6.559995 11.430314 7.715598 32 H 7.054981 8.491457 7.722508 10.091696 8.026162 33 H 5.476290 7.188369 7.020952 11.444640 8.013713 34 H 2.477793 4.222188 3.211609 7.092536 3.809382 35 H 2.117409 4.259054 4.326421 9.774868 5.691087 36 H 3.478919 1.076091 2.207045 6.598470 2.933860 37 H 4.824920 2.719835 2.721746 4.570932 2.155494 38 H 6.851602 5.051569 4.634997 2.666802 3.396735 39 H 6.157435 5.875397 4.619372 2.667672 3.397083 40 H 3.755495 4.031169 2.676361 4.581131 2.144024 41 H 4.849686 7.105755 6.273062 9.809492 6.926043 42 H 7.579713 9.970712 9.581138 13.927791 10.589092 43 H 6.472938 8.681432 8.600562 13.558826 9.809225 44 H 3.045702 4.663158 4.600447 9.538740 5.745223 45 H 2.629407 3.927496 3.453222 7.856592 4.313508 46 H 2.745254 4.784266 4.142016 8.473425 5.015578 47 H 2.699372 4.527253 4.395814 9.380033 5.560157 48 H 3.427709 5.714062 5.375580 10.150976 6.475618 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015904 9.055262 9.003817 7.891241 6.680189 27 C 8.708972 9.622355 9.375598 8.147232 7.054312 28 C 10.085906 11.003937 10.739457 9.492782 8.420477 29 C 10.820840 11.835725 11.699298 10.512296 9.362631 30 C 10.278485 11.387191 11.411161 10.322184 9.090540 31 C 8.922163 10.050151 10.129330 9.089892 7.830314 32 H 8.945866 9.509408 9.230328 8.339578 7.699743 33 H 8.979015 10.029839 10.218252 9.385299 8.257480 34 H 5.153448 6.031260 5.848694 4.709247 3.525531 35 H 6.801675 8.063664 8.378199 7.512120 6.140205 36 H 2.910891 4.235714 5.266985 5.287550 4.292788 37 H 1.080678 2.126283 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861934 3.384332 2.136881 1.079676 41 H 8.290045 9.091643 8.712542 7.427746 6.432354 42 H 11.895508 12.901765 12.739632 11.533221 10.403169 43 H 10.988162 12.147124 12.256046 11.217140 9.955634 44 H 6.706053 7.876870 8.209157 7.450323 6.202419 45 H 5.305793 6.352962 6.569302 5.800860 4.634900 46 H 6.365113 7.340200 7.212982 6.060404 4.840734 47 H 6.750583 7.894999 8.042801 7.080899 5.780443 48 H 7.781866 8.869192 8.853046 7.736123 6.466557 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817097 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385750 1.380328 32 H 5.149656 5.149275 5.730250 6.281096 6.275953 33 H 3.380882 4.288175 4.715941 4.429830 3.545378 34 H 3.182047 3.591196 4.972924 5.854771 5.615181 35 H 2.708618 3.937671 4.875911 4.948123 4.036925 36 H 7.235128 8.258234 9.529973 9.937613 9.111296 37 H 8.323985 9.154072 10.513227 11.133264 10.468558 38 H 10.034905 10.648837 12.031280 12.830906 12.334181 39 H 8.109412 8.183263 9.480724 10.594544 10.544421 40 H 5.853448 6.107324 7.455474 8.452930 8.277098 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400768 3.862819 3.371301 2.159251 1.079847 44 H 2.896228 4.194356 5.172790 5.233388 4.260436 45 H 3.444037 4.433397 5.669209 6.124982 5.452129 46 H 3.360004 3.612947 4.718060 5.485956 5.324531 47 H 3.996493 4.612446 5.524004 5.913594 5.448411 48 H 2.664217 3.039701 3.796365 4.215544 3.950409 31 32 33 34 35 31 C 0.000000 32 H 5.733531 0.000000 33 H 2.922977 4.152120 0.000000 34 H 4.416675 5.373871 5.236164 0.000000 35 H 2.802295 7.008372 4.401458 3.493621 0.000000 36 H 7.761626 9.337820 8.024382 5.258277 5.199081 37 H 9.094271 9.389570 9.049141 5.699756 6.827044 38 H 10.982671 10.326519 10.833248 7.060544 8.936077 39 H 9.384656 8.349621 9.759199 4.970038 8.039361 40 H 7.073612 7.171873 7.730730 2.701245 5.585703 41 H 3.358151 5.069583 4.986116 3.153178 4.414157 42 H 3.376682 6.966474 5.203408 6.903962 5.945639 43 H 2.129215 6.956035 3.776879 6.532769 4.528226 44 H 2.969382 5.152374 2.546143 3.532458 2.452464 45 H 4.131319 4.677427 3.708991 2.391560 3.254592 46 H 4.352975 7.437635 6.384525 2.558634 3.053945 47 H 4.501066 8.581894 6.690648 3.844824 2.509810 48 H 3.199776 7.601586 5.768407 3.657276 2.478302 36 37 38 39 40 36 H 0.000000 37 H 2.266498 0.000000 38 H 4.687853 2.450184 0.000000 39 H 6.302267 4.943056 4.290438 0.000000 40 H 4.766381 4.285162 4.942096 2.466784 0.000000 41 H 8.179005 8.846157 10.141862 7.359694 5.433502 42 H 10.992786 12.211349 13.901699 11.576830 9.474483 43 H 9.606763 11.093467 13.060336 11.493248 9.188478 44 H 5.523671 6.714009 8.682940 7.990072 5.784148 45 H 4.824672 5.494369 7.201970 6.325382 4.279429 46 H 5.801823 6.805593 8.361143 6.284866 3.967143 47 H 5.430322 6.940090 8.820101 7.494028 5.126201 48 H 6.718581 8.074004 9.858505 7.989516 5.623276 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517984 0.000000 44 H 4.653851 6.242860 4.712682 0.000000 45 H 4.477383 7.181874 6.118686 1.767529 0.000000 46 H 3.373983 6.437829 6.188009 4.650863 4.329031 47 H 4.722751 6.817264 6.074881 4.768525 4.904851 48 H 3.317552 5.104876 4.705938 4.427624 4.775492 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390042 0.0703933 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4042701992 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3644250564 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000009 0.000018 -0.000020 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000025 0.000011 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2394 619. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3160 436. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000072 0.000004267 0.000001440 2 9 0.000002404 0.000003527 0.000001637 3 9 -0.000001781 -0.000001412 -0.000000786 4 8 -0.000000850 -0.000000967 -0.000000520 5 7 0.000003718 -0.000001093 0.000000307 6 7 0.000003567 -0.000002888 -0.000000585 7 7 0.000005886 -0.000002367 0.000000156 8 7 -0.000001127 0.000000983 0.000000079 9 7 -0.000003265 -0.000006301 -0.000002735 10 6 0.000004881 -0.000003524 -0.000000237 11 6 0.000005112 -0.000000433 0.000000863 12 6 0.000002366 0.000000452 0.000000607 13 6 0.000000456 0.000000596 0.000000330 14 6 -0.000000919 0.000002514 0.000000755 15 6 -0.000003041 0.000002773 0.000000398 16 6 -0.000000799 0.000002424 0.000000642 17 6 -0.000000438 0.000002921 0.000000941 18 6 -0.000001031 0.000001135 0.000000205 19 6 -0.000002896 -0.000005021 -0.000002255 20 6 -0.000001425 -0.000000453 -0.000000401 21 6 -0.000000993 -0.000000444 -0.000000271 22 6 -0.000001366 -0.000001915 -0.000000923 23 6 -0.000002382 -0.000003499 -0.000001631 24 6 -0.000002910 -0.000003568 -0.000001649 25 6 -0.000002428 -0.000002016 -0.000001137 26 6 0.000000289 0.000000935 0.000000395 27 6 -0.000000759 -0.000000364 -0.000000290 28 6 -0.000000686 -0.000000244 -0.000000166 29 6 0.000000254 0.000001268 0.000000468 30 6 0.000001395 0.000002488 0.000001038 31 6 0.000001331 0.000002282 0.000001097 32 1 0.000005135 -0.000005143 -0.000000849 33 1 0.000005359 0.000000750 0.000001237 34 1 -0.000000974 -0.000000899 -0.000000471 35 1 0.000000013 0.000003858 0.000001296 36 1 -0.000000133 0.000003490 0.000001158 37 1 -0.000000187 0.000000792 0.000000234 38 1 -0.000001025 -0.000001861 -0.000000820 39 1 -0.000003672 -0.000004775 -0.000002294 40 1 -0.000002857 -0.000002080 -0.000001235 41 1 -0.000001555 -0.000001524 -0.000000787 42 1 0.000000265 0.000001342 0.000000512 43 1 0.000002192 0.000003635 0.000001634 44 1 0.000003129 0.000001816 0.000001163 45 1 0.000002389 0.000000048 0.000000456 46 1 -0.000003821 0.000001505 -0.000000174 47 1 -0.000003772 0.000004035 0.000000705 48 1 -0.000003120 0.000002959 0.000000463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006301 RMS 0.000002235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000105 RMS 0.000000033 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= -3.77D-11 DEPred=-3.59D-11 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-3.32193008D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052729D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003020 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 -0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 -0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 -0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 -0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 -0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 -0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 -0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 -0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 -0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 -0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 -0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 -0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 -0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85596 0.00000 0.00000 -0.00000 -0.00000 1.85595 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12652 0.00000 0.00000 0.00000 0.00000 2.12652 A5 2.23828 -0.00000 0.00000 -0.00000 -0.00000 2.23828 A6 1.78433 0.00000 0.00000 0.00000 0.00000 1.78433 A7 1.78512 -0.00000 0.00000 -0.00000 -0.00000 1.78512 A8 1.95843 -0.00000 0.00000 0.00000 0.00000 1.95843 A9 2.01205 -0.00000 0.00000 -0.00000 -0.00000 2.01205 A10 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A11 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A12 1.92748 0.00000 0.00000 0.00000 0.00000 1.92748 A13 2.13866 -0.00000 0.00000 -0.00000 -0.00000 2.13866 A14 2.21698 0.00000 0.00000 0.00000 0.00000 2.21698 A15 1.97194 -0.00000 0.00000 0.00000 0.00000 1.97194 A16 1.87898 -0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.88470 0.00000 0.00000 0.00000 0.00000 1.88470 A18 1.93174 0.00000 0.00000 -0.00000 -0.00000 1.93174 A19 1.89592 -0.00000 0.00000 0.00000 0.00000 1.89592 A20 1.89888 -0.00000 0.00000 -0.00000 -0.00000 1.89888 A21 1.91451 0.00000 0.00000 0.00000 0.00000 1.91452 A22 1.92787 0.00000 0.00000 -0.00000 -0.00000 1.92787 A23 1.86674 -0.00000 0.00000 0.00000 0.00000 1.86674 A24 1.90099 0.00000 0.00000 -0.00000 -0.00000 1.90099 A25 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A26 1.91438 0.00000 0.00000 0.00000 0.00000 1.91438 A27 1.94144 -0.00000 0.00000 0.00000 0.00000 1.94144 A28 1.91691 0.00000 0.00000 0.00000 0.00000 1.91691 A29 1.87947 0.00000 0.00000 -0.00000 -0.00000 1.87947 A30 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A31 1.91199 -0.00000 0.00000 -0.00000 -0.00000 1.91199 A32 1.89700 -0.00000 0.00000 -0.00000 -0.00000 1.89700 A33 1.91786 0.00000 0.00000 -0.00000 -0.00000 1.91786 A34 1.92685 0.00000 0.00000 0.00000 0.00000 1.92685 A35 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A36 1.89886 -0.00000 0.00000 -0.00000 -0.00000 1.89886 A37 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A38 1.89439 -0.00000 0.00000 -0.00000 -0.00000 1.89439 A39 1.98566 0.00000 0.00000 -0.00000 -0.00000 1.98566 A40 2.14989 -0.00000 0.00000 -0.00000 -0.00000 2.14989 A41 2.14760 0.00000 0.00000 0.00000 0.00000 2.14761 A42 1.92937 -0.00000 0.00000 -0.00000 -0.00000 1.92937 A43 2.10589 0.00000 0.00000 -0.00000 -0.00000 2.10588 A44 2.24779 0.00000 0.00000 0.00000 0.00000 2.24780 A45 1.98937 0.00000 0.00000 -0.00000 -0.00000 1.98937 A46 2.08545 -0.00000 0.00000 0.00000 0.00000 2.08545 A47 2.20833 0.00000 0.00000 -0.00000 -0.00000 2.20833 A48 2.11579 0.00000 0.00000 -0.00000 -0.00000 2.11579 A49 2.09186 -0.00000 0.00000 0.00000 0.00000 2.09186 A50 2.07553 0.00000 0.00000 -0.00000 -0.00000 2.07553 A51 2.10838 -0.00000 0.00000 0.00000 0.00000 2.10838 A52 2.09833 0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07639 0.00000 0.00000 -0.00000 -0.00000 2.07639 A54 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A55 2.10031 -0.00000 0.00000 -0.00000 -0.00000 2.10031 A56 2.09266 0.00000 0.00000 -0.00000 -0.00000 2.09266 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A59 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09396 A60 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A61 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A62 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A63 2.10810 -0.00000 0.00000 0.00000 0.00000 2.10810 A64 2.08179 -0.00000 0.00000 0.00000 0.00000 2.08179 A65 2.09327 0.00000 0.00000 -0.00000 -0.00000 2.09327 A66 2.10319 -0.00000 0.00000 0.00000 0.00000 2.10319 A67 2.13501 0.00000 0.00000 -0.00000 -0.00000 2.13501 A68 2.04497 0.00000 0.00000 0.00000 0.00000 2.04497 A69 2.08945 -0.00000 0.00000 -0.00000 -0.00000 2.08945 A70 2.09013 0.00000 0.00000 0.00000 0.00000 2.09013 A71 2.10361 -0.00000 0.00000 -0.00000 -0.00000 2.10361 A72 2.06888 0.00000 0.00000 0.00000 0.00000 2.06888 A73 2.07449 0.00000 0.00000 -0.00000 -0.00000 2.07449 A74 2.13982 -0.00000 0.00000 -0.00000 -0.00000 2.13982 A75 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 A76 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A77 2.12099 -0.00000 0.00000 -0.00000 -0.00000 2.12099 A78 2.07770 0.00000 0.00000 0.00000 0.00000 2.07770 A79 2.12204 -0.00000 0.00000 -0.00000 -0.00000 2.12204 A80 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A81 2.07417 0.00000 0.00000 -0.00000 -0.00000 2.07417 A82 2.05734 0.00000 0.00000 0.00000 0.00000 2.05734 A83 2.15148 -0.00000 0.00000 -0.00000 -0.00000 2.15148 A84 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D2 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D3 0.00539 0.00000 0.00000 0.00000 0.00000 0.00539 D4 -3.11981 0.00000 0.00000 -0.00000 -0.00000 -3.11981 D5 1.23306 -0.00000 0.00000 -0.00001 -0.00001 1.23305 D6 -0.86259 -0.00000 0.00000 -0.00001 -0.00001 -0.86260 D7 -2.94504 -0.00000 0.00000 -0.00001 -0.00001 -2.94505 D8 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D9 3.07635 0.00000 0.00000 0.00000 0.00000 3.07635 D10 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00823 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-0.00000 -0.00300 D121 3.12212 0.00000 0.00000 -0.00000 -0.00000 3.12212 D122 0.00185 0.00000 0.00000 -0.00000 -0.00000 0.00185 D123 -0.01631 0.00000 0.00000 -0.00000 -0.00000 -0.01631 D124 -3.13658 0.00000 0.00000 0.00000 0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.258964D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901840 8.101473 6.704201 2 9 0 -1.704621 11.027365 3.033247 3 9 0 2.317921 9.179440 -0.077774 4 8 0 1.178727 8.316902 4.486447 5 7 0 1.080399 11.284856 4.982748 6 7 0 2.362990 11.070279 5.339856 7 7 0 2.165371 13.019811 4.214706 8 7 0 -0.479054 7.325826 6.511561 9 7 0 3.573588 4.012773 12.031498 10 6 0 2.969502 12.137809 4.858352 11 6 0 0.983827 12.443672 4.310765 12 6 0 0.046628 10.313044 5.239232 13 6 0 0.063800 9.133619 4.237088 14 6 0 -1.256565 8.316971 4.394168 15 6 0 -1.258390 7.086943 3.485867 16 6 0 -1.425893 7.893478 5.822667 17 6 0 -2.170083 7.374657 8.070928 18 6 0 -0.876433 7.028212 7.795200 19 6 0 2.818876 4.523989 11.315291 20 6 0 0.069649 6.386336 8.713030 21 6 0 -0.205998 6.278576 10.080086 22 6 0 0.689034 5.667135 10.935960 23 6 0 1.889060 5.153217 10.434088 24 6 0 2.177864 5.258787 9.070996 25 6 0 1.273033 5.869949 8.223221 26 6 0 0.190198 9.631056 2.809689 27 6 0 1.219915 9.176780 1.992222 28 6 0 1.314259 9.633879 0.690919 29 6 0 0.417205 10.536736 0.151824 30 6 0 -0.612057 11.000287 0.959351 31 6 0 -0.703511 10.541400 2.257952 32 1 0 4.029053 12.287944 4.982862 33 1 0 0.047251 12.817220 3.931572 34 1 0 1.001546 7.861355 5.326690 35 1 0 -2.084779 8.971395 4.123437 36 1 0 -2.727156 7.231292 8.980372 37 1 0 -1.121342 6.686758 10.484312 38 1 0 0.469744 5.590309 11.990845 39 1 0 3.104882 4.860977 8.684489 40 1 0 1.490027 5.946614 7.168358 41 1 0 1.939321 8.473075 2.378992 42 1 0 0.526708 10.869005 -0.869542 43 1 0 -1.338837 11.711826 0.596621 44 1 0 -0.907932 10.830790 5.206128 45 1 0 0.197129 9.919342 6.241629 46 1 0 -0.406013 6.452278 3.720473 47 1 0 -2.172329 6.512835 3.626474 48 1 0 -1.194031 7.384738 2.440860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844593 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649287 4.215697 4.782661 0.000000 5 N 5.381037 3.409281 5.618996 3.010770 0.000000 6 N 6.196263 4.676297 5.738294 3.116387 1.348558 7 N 7.487607 4.510269 5.761693 4.812968 2.185662 8 N 2.551202 5.225140 7.394477 2.798492 4.521403 9 N 9.328919 12.571100 13.225189 9.010476 10.429961 10 C 7.360151 5.139214 5.791532 4.236097 2.076466 11 C 6.299336 3.296321 5.629769 4.135104 1.343035 12 C 3.966187 2.905770 5.891891 2.415143 1.441834 13 C 3.993368 2.857066 4.868387 1.404375 2.493453 14 C 2.844226 3.065795 5.789565 2.437040 3.823110 15 C 3.753381 3.991356 5.465170 2.907491 5.033197 16 C 1.731700 4.204736 7.105282 2.957840 4.299815 17 C 1.712212 6.239965 9.476326 4.995083 5.949130 18 C 2.538590 6.273382 8.764439 4.102712 5.464257 19 C 8.172339 11.460724 12.317715 7.981816 9.425112 20 C 3.975781 7.546332 9.493913 4.777148 6.239562 21 C 4.689042 8.628721 10.861275 6.112367 7.259512 22 C 6.060376 9.844518 11.674412 6.989798 8.194675 23 C 6.749592 10.109036 11.264707 6.774061 8.244273 24 C 6.283786 9.208942 9.954453 5.600753 7.364219 25 C 4.971588 7.899444 8.997279 4.467656 6.313398 26 C 5.202648 2.364317 3.615052 2.348555 2.872229 27 C 6.351999 3.614043 2.343183 2.638607 3.661516 28 C 7.502220 4.067178 1.343407 4.019805 4.604368 29 C 7.738230 3.611850 2.346847 4.929152 4.933288 30 C 6.830046 2.344243 3.602206 4.779945 4.374141 31 C 5.527659 1.356269 4.054578 3.668433 3.340595 32 H 8.278093 6.185878 6.180680 4.913244 3.114602 33 H 6.214731 2.660756 5.870626 4.673435 2.126148 34 H 4.146277 4.754666 5.716504 0.972072 3.441638 35 H 2.843360 2.357976 6.089107 3.348225 4.013586 36 H 2.443089 7.129099 10.549791 6.052258 6.849077 37 H 4.411443 8.642885 11.384185 6.627373 7.500492 38 H 6.754415 10.701776 12.725925 8.015794 9.050646 39 H 7.106550 9.648430 9.800290 5.768626 7.685548 40 H 4.913995 7.288275 7.977656 3.592745 5.782864 41 H 6.502489 4.497863 2.584180 2.245943 3.927264 42 H 8.762178 4.498407 2.586498 5.968667 5.893115 43 H 7.264996 2.557231 4.498852 5.744074 5.027238 44 H 3.697170 2.322665 6.407239 3.345403 2.051715 45 H 3.622462 3.890770 6.706718 2.571384 2.056593 46 H 4.225119 4.805214 5.411460 2.564165 5.211197 47 H 3.539543 4.577298 6.402701 3.901768 5.932277 48 H 4.648268 3.725635 4.679559 3.268537 5.181230 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844691 6.685057 0.000000 9 N 9.800613 12.008833 7.607229 0.000000 10 C 1.318834 1.356036 6.146611 10.855191 0.000000 11 C 2.201665 1.318032 5.759850 11.721632 2.082381 12 C 2.439070 3.586825 3.289169 9.913009 3.466703 13 C 3.202035 4.418098 2.955678 9.964663 4.225427 14 C 4.645020 5.818810 2.463787 10.009262 5.716110 15 C 5.693737 6.888561 3.133569 10.287193 6.728302 16 C 4.967978 6.462352 1.301272 8.865905 6.185769 17 C 6.454853 8.095330 2.300781 7.744556 7.708670 18 C 5.732441 7.613919 1.376304 6.844106 7.037349 19 C 8.875110 11.091635 6.465481 1.159261 9.984238 20 C 6.211042 8.284321 2.455643 5.378069 7.506473 21 C 7.213176 9.245016 3.729030 4.819455 8.466459 22 C 7.956914 10.070584 4.867339 3.501110 9.165559 23 C 7.822240 10.031967 5.070937 2.586498 9.002262 24 C 6.908626 9.155174 4.228778 3.502167 8.105184 25 C 6.045265 8.245301 2.849415 4.821269 7.313442 26 C 3.632373 4.166418 4.412011 11.316104 4.266774 27 C 4.012308 4.538966 5.170779 11.532295 4.476991 28 C 4.977519 4.960443 6.513290 12.857299 5.135853 29 C 5.566545 5.072352 7.180493 13.915873 5.588296 30 C 5.295718 4.731798 6.659309 13.745452 5.415139 31 C 4.379643 4.266367 5.336992 12.507548 4.775105 32 H 2.094259 2.144530 6.876232 10.879760 1.077355 33 H 3.224549 2.146541 6.090054 12.472456 3.140075 34 H 3.485814 5.403764 1.970504 8.147481 4.730777 35 H 5.066324 5.870415 3.315025 10.915241 6.009329 36 H 7.341714 8.952952 3.340348 7.705038 8.574198 37 H 7.604029 9.498316 4.074763 5.620174 8.837443 38 H 8.823271 10.887653 5.825357 3.481971 9.999551 39 H 7.091714 9.350306 4.862272 3.484481 8.222527 40 H 5.509757 7.694820 2.492164 5.633037 6.771696 41 H 3.961272 4.908539 4.923703 10.758067 4.542992 42 H 6.478354 5.758538 8.249022 14.924083 6.354988 43 H 6.050900 5.203925 7.413686 14.634335 6.074998 44 H 3.282403 3.901271 3.764687 10.637437 4.106548 45 H 2.613198 4.194675 2.693773 8.933679 3.810656 46 H 5.622785 7.070274 2.925508 9.532133 6.709257 47 H 6.653953 7.842346 3.442654 10.483812 7.719863 48 H 5.885557 6.796039 4.133433 11.228565 6.765423 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436325 1.547783 0.000000 14 C 4.696379 2.529180 1.560433 0.000000 15 C 5.865368 3.896805 2.549785 1.529047 0.000000 16 C 5.366271 2.891887 2.504235 1.499542 2.477738 17 C 7.055557 4.643967 4.773103 3.903977 4.683668 18 C 6.702915 4.263231 4.239922 3.656831 4.326625 19 C 10.730898 8.838383 8.884824 8.882448 9.191991 20 C 7.543672 5.242789 5.251824 4.913122 5.438544 21 C 8.526967 6.306712 6.508816 6.130939 6.726418 22 C 9.481644 7.379015 7.568508 7.321341 7.830211 23 C 9.563748 7.550159 7.588016 7.508990 7.869149 24 C 8.701040 6.691046 6.546011 6.559002 6.807618 25 C 7.655377 5.490843 5.291790 5.200811 5.507422 26 C 3.285405 2.527528 1.516868 2.516052 3.004686 27 C 4.012975 3.634662 2.525448 3.555498 3.569369 28 C 4.594280 4.770251 3.793312 4.696534 4.573526 29 C 4.610233 5.105789 4.333937 5.072115 5.081785 30 C 3.982735 4.384467 3.832074 4.406080 4.702691 31 C 3.267995 3.082675 2.547075 3.133268 3.707956 32 H 3.122398 4.452602 5.121443 6.637239 7.566272 33 H 1.077265 2.825044 3.696287 4.708096 5.894017 34 H 4.693618 2.632545 1.919702 2.485206 3.015900 35 H 4.637687 2.754617 2.157690 1.089726 2.154199 36 H 7.921208 5.584550 5.822974 4.937064 5.689261 37 H 8.699798 6.482667 6.813186 6.306008 7.011217 38 H 10.306139 8.250305 8.534670 8.253746 8.806872 39 H 9.006975 7.137769 6.876265 7.026590 7.142740 40 H 7.115746 4.987046 4.558888 4.567109 4.734436 41 H 4.517783 3.892139 2.721474 3.781401 3.656761 42 H 5.433610 6.152779 5.413272 6.115520 6.038225 43 H 4.441310 5.042811 4.676275 5.094426 5.453784 44 H 2.642312 1.086435 2.182589 2.664603 4.135035 45 H 3.274045 1.087406 2.157156 2.844983 4.211324 46 H 6.178746 4.173371 2.770776 2.157402 1.088295 47 H 6.753104 4.686827 3.498804 2.163998 1.088418 48 H 5.816564 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598630 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713987 3.015914 2.496426 3.708662 1.398727 22 C 5.964503 4.393017 3.763986 2.446815 2.417086 23 C 6.305803 5.195764 4.257615 1.427237 2.791573 24 C 5.520897 4.937781 3.753298 2.446975 2.417452 25 C 4.140234 3.760637 2.478907 3.709735 1.398107 26 C 3.835227 6.192165 5.724318 10.263399 6.737372 27 C 4.829023 7.189604 6.533419 10.541573 7.367425 28 C 6.072253 8.468131 7.877781 11.884954 8.743561 29 C 6.522444 8.910949 8.509079 12.905199 9.520550 30 C 5.828073 8.133091 7.910506 12.686971 9.048360 31 C 4.498946 6.780102 6.559992 11.430303 7.715592 32 H 7.055001 8.491515 7.722553 10.091739 8.026208 33 H 5.476279 7.188347 7.020928 11.444602 8.013684 34 H 2.477798 4.222197 3.211615 7.092535 3.809385 35 H 2.117408 4.259053 4.326419 9.774867 5.691085 36 H 3.478919 1.076091 2.207046 6.598470 2.933861 37 H 4.824921 2.719832 2.721746 4.570932 2.155494 38 H 6.851602 5.051568 4.634997 2.666802 3.396735 39 H 6.157435 5.875398 4.619373 2.667673 3.397083 40 H 3.755496 4.031172 2.676362 4.581131 2.144025 41 H 4.849690 7.105763 6.273070 9.809503 6.926052 42 H 7.579714 9.970715 9.581140 13.927793 10.589094 43 H 6.472937 8.681432 8.600558 13.558815 9.809219 44 H 3.045686 4.663149 4.600423 9.538696 5.745190 45 H 2.629421 3.927525 3.453224 7.856554 4.313492 46 H 2.745256 4.784265 4.142028 8.473457 5.015599 47 H 2.699371 4.527241 4.395820 9.380061 5.560172 48 H 3.427709 5.714056 5.375586 10.151001 6.475632 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397344 0.000000 25 C 2.408830 2.782291 2.404397 1.382375 0.000000 26 C 8.015908 9.055264 9.003813 7.891231 6.680179 27 C 8.708982 9.622365 9.375602 8.147232 7.054311 28 C 10.085916 11.003946 10.739463 9.492783 8.420477 29 C 10.820846 11.835730 11.699299 10.512293 9.362627 30 C 10.278485 11.387189 11.411155 10.322174 9.090531 31 C 8.922161 10.050147 10.129321 9.089878 7.830301 32 H 8.945941 9.509480 9.230372 8.339592 7.699756 33 H 8.978988 10.029809 10.218215 9.385260 8.257444 34 H 5.153458 6.031267 5.848693 4.709237 3.525521 35 H 6.801673 8.063662 8.378197 7.512118 6.140203 36 H 2.910889 4.235713 5.266985 5.287552 4.292790 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290059 9.091657 8.712552 7.427750 6.432357 42 H 11.895514 12.901771 12.739634 11.533220 10.403168 43 H 10.988159 12.147118 12.256036 11.217127 9.955623 44 H 6.706030 7.876840 8.209115 7.450273 6.202371 45 H 5.305794 6.352951 6.569269 5.800811 4.634853 46 H 6.365129 7.340221 7.213013 6.060441 4.840769 47 H 6.750588 7.895011 8.042826 7.080935 5.780476 48 H 7.781875 8.869206 8.853068 7.736152 6.466582 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380329 32 H 5.149616 5.149226 5.730178 6.281011 6.275875 33 H 3.380931 4.288242 4.716015 4.429894 3.545423 34 H 3.182047 3.591198 4.972927 5.854772 5.615181 35 H 2.708617 3.937672 4.875912 4.948123 4.036924 36 H 7.235133 8.258240 9.529978 9.937617 9.111298 37 H 8.323994 9.154086 10.513240 11.133273 10.468562 38 H 10.034910 10.648849 12.031292 12.830913 12.334181 39 H 8.109397 8.183257 9.480722 10.594538 10.544407 40 H 5.853432 6.107316 7.455469 8.452923 8.277085 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371301 2.159251 1.079847 44 H 2.896234 4.194362 5.172798 5.233397 4.260445 45 H 3.444034 4.433390 5.669201 6.124976 5.452127 46 H 3.360004 3.612949 4.718062 5.485958 5.324531 47 H 3.996496 4.612451 5.524011 5.913600 5.448415 48 H 2.664220 3.039707 3.796372 4.215550 3.950412 31 32 33 34 35 31 C 0.000000 32 H 5.733474 0.000000 33 H 2.923013 4.152120 0.000000 34 H 4.416674 5.373891 5.236185 0.000000 35 H 2.802293 7.008356 4.401447 3.493624 0.000000 36 H 7.761629 9.337890 8.024358 5.258288 5.199079 37 H 9.094275 9.389665 9.049121 5.699772 6.827043 38 H 10.982669 10.326608 10.833219 7.060554 8.936075 39 H 9.384638 8.349609 9.759157 4.970021 8.039360 40 H 7.073595 7.171855 7.730693 2.701219 5.585703 41 H 3.358152 5.069551 4.986184 3.153181 4.414158 42 H 3.376682 6.966379 5.203471 6.903964 5.945639 43 H 2.129215 6.955952 3.776908 6.532769 4.528225 44 H 2.969390 5.152375 2.546129 3.532448 2.452456 45 H 4.131318 4.677436 3.708979 2.391550 3.254604 46 H 4.352974 7.437637 6.384551 2.558643 3.053945 47 H 4.501068 8.581889 6.690657 3.844831 2.509811 48 H 3.199777 7.601566 5.768437 3.657285 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266493 0.000000 38 H 4.687850 2.450183 0.000000 39 H 6.302269 4.943056 4.290438 0.000000 40 H 4.766384 4.285162 4.942096 2.466783 0.000000 41 H 8.179013 8.846175 10.141880 7.359693 5.433498 42 H 10.992788 12.211358 13.901706 11.576826 9.474479 43 H 9.606763 11.093469 13.060332 11.493232 9.188463 44 H 5.523666 6.713998 8.682915 7.990015 5.784092 45 H 4.824704 5.494391 7.201967 6.325318 4.279366 46 H 5.801819 6.805601 8.361160 6.284909 3.967187 47 H 5.430307 6.940084 8.820108 7.494071 5.126246 48 H 6.718573 8.074006 9.858515 7.989551 5.623308 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653856 6.242869 4.712691 0.000000 45 H 4.477375 7.181868 6.118685 1.767529 0.000000 46 H 3.373987 6.437832 6.188009 4.650856 4.329035 47 H 4.722756 6.817271 6.074885 4.768516 4.904861 48 H 3.317560 5.104882 4.705940 4.427622 4.775498 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390044 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4046359472 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3647907959 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000021 -0.000012 0.000012 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 569. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1711 1594. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 245. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2406 1383. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000133 0.000004260 0.000001467 2 9 0.000002357 0.000003484 0.000001648 3 9 -0.000001759 -0.000001439 -0.000000782 4 8 -0.000000691 -0.000001067 -0.000000483 5 7 0.000003530 -0.000000993 0.000000355 6 7 0.000003604 -0.000002773 -0.000000135 7 7 0.000005959 -0.000002269 0.000000389 8 7 -0.000001227 0.000000772 0.000000083 9 7 -0.000003136 -0.000006381 -0.000002660 10 6 0.000004870 -0.000003599 -0.000000603 11 6 0.000005017 -0.000000728 0.000000603 12 6 0.000002511 0.000000525 0.000000663 13 6 0.000000115 0.000000858 0.000000370 14 6 -0.000000778 0.000002529 0.000000591 15 6 -0.000003054 0.000002735 0.000000409 16 6 -0.000000643 0.000002582 0.000000773 17 6 -0.000000248 0.000002988 0.000000926 18 6 -0.000001016 0.000001126 0.000000216 19 6 -0.000003041 -0.000004949 -0.000002325 20 6 -0.000001515 -0.000000441 -0.000000473 21 6 -0.000000949 -0.000000377 -0.000000313 22 6 -0.000001399 -0.000001928 -0.000000828 23 6 -0.000002359 -0.000003521 -0.000001557 24 6 -0.000002910 -0.000003553 -0.000001775 25 6 -0.000002440 -0.000002053 -0.000001144 26 6 0.000000307 0.000000785 0.000000362 27 6 -0.000000758 -0.000000403 -0.000000281 28 6 -0.000000787 -0.000000078 -0.000000299 29 6 0.000000283 0.000001168 0.000000552 30 6 0.000001347 0.000002488 0.000001117 31 6 0.000001388 0.000002401 0.000000919 32 1 0.000005135 -0.000005206 -0.000000830 33 1 0.000005402 0.000000859 0.000001183 34 1 -0.000001032 -0.000000897 -0.000000496 35 1 0.000000017 0.000003785 0.000001298 36 1 -0.000000117 0.000003469 0.000001151 37 1 -0.000000174 0.000000809 0.000000233 38 1 -0.000001003 -0.000001853 -0.000000839 39 1 -0.000003679 -0.000004789 -0.000002276 40 1 -0.000002871 -0.000002099 -0.000001191 41 1 -0.000001557 -0.000001536 -0.000000762 42 1 0.000000273 0.000001329 0.000000517 43 1 0.000002188 0.000003632 0.000001632 44 1 0.000003291 0.000001827 0.000001196 45 1 0.000002337 0.000000000 0.000000399 46 1 -0.000003803 0.000001497 -0.000000171 47 1 -0.000003767 0.000004069 0.000000711 48 1 -0.000003086 0.000002955 0.000000461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006381 RMS 0.000002236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000043 Search for a local minimum. Step number 170 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= 1.41D-11 DEPred=-2.26D-11 R=-6.24D-01 Trust test=-6.24D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-3.11087954D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052725D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002153 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 -0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65388 R6 1.83695 -0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 -0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05306 R20 2.05490 -0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 -0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 -0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 -0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 -0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 -0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 -0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 -0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 -0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 -0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 -0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85595 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.155333D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901834 8.101488 6.704210 2 9 0 -1.704636 11.027356 3.033229 3 9 0 2.317929 9.179436 -0.077764 4 8 0 1.178727 8.316924 4.486459 5 7 0 1.080389 11.284869 4.982753 6 7 0 2.362969 11.070299 5.339904 7 7 0 2.165383 13.019805 4.214702 8 7 0 -0.479053 7.325828 6.511562 9 7 0 3.573589 4.012743 12.031479 10 6 0 2.969495 12.137817 4.858390 11 6 0 0.983836 12.443669 4.310740 12 6 0 0.046611 10.313061 5.239228 13 6 0 0.063795 9.133631 4.237090 14 6 0 -1.256565 8.316974 4.394170 15 6 0 -1.258379 7.086941 3.485875 16 6 0 -1.425892 7.893485 5.822670 17 6 0 -2.170076 7.374673 8.070935 18 6 0 -0.876428 7.028219 7.795202 19 6 0 2.818876 4.523966 11.315276 20 6 0 0.069652 6.386336 8.713029 21 6 0 -0.205986 6.278586 10.080087 22 6 0 0.689046 5.667138 10.935958 23 6 0 1.889061 5.153202 10.434078 24 6 0 2.177856 5.258764 9.070984 25 6 0 1.273027 5.869933 8.223212 26 6 0 0.190194 9.631060 2.809688 27 6 0 1.219917 9.176784 1.992228 28 6 0 1.314261 9.633875 0.690923 29 6 0 0.417203 10.536721 0.151818 30 6 0 -0.612065 11.000271 0.959338 31 6 0 -0.703519 10.541393 2.257942 32 1 0 4.029044 12.287954 4.982928 33 1 0 0.047272 12.817209 3.931510 34 1 0 1.001544 7.861375 5.326700 35 1 0 -2.084783 8.971390 4.123435 36 1 0 -2.727145 7.231310 8.980382 37 1 0 -1.121321 6.686781 10.484319 38 1 0 0.469763 5.590318 11.990844 39 1 0 3.104867 4.860941 8.684472 40 1 0 1.490013 5.946592 7.168347 41 1 0 1.939327 8.473087 2.379006 42 1 0 0.526707 10.868983 -0.869550 43 1 0 -1.338849 11.711802 0.596600 44 1 0 -0.907947 10.830810 5.206107 45 1 0 0.197097 9.919365 6.241629 46 1 0 -0.405998 6.452284 3.720485 47 1 0 -2.172315 6.512828 3.626482 48 1 0 -1.194019 7.384733 2.440867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844593 0.000000 3 F 8.625722 5.410557 0.000000 4 O 4.649281 4.215698 4.782660 0.000000 5 N 5.381025 3.409299 5.619002 3.010760 0.000000 6 N 6.196235 4.676323 5.738338 3.116388 1.348558 7 N 7.487602 4.510297 5.761681 4.812945 2.185662 8 N 2.551202 5.225147 7.394470 2.798490 4.521407 9 N 9.328919 12.571116 13.225172 9.010475 10.429976 10 C 7.360130 5.139245 5.791561 4.236084 2.076466 11 C 6.299339 3.296340 5.629741 4.135080 1.343035 12 C 3.966177 2.905772 5.891892 2.415143 1.441834 13 C 3.993363 2.857066 4.868387 1.404375 2.493452 14 C 2.844227 3.065795 5.789564 2.437040 3.823111 15 C 3.753389 3.991353 5.465166 2.907493 5.033197 16 C 1.731700 4.204739 7.105279 2.957837 4.299812 17 C 1.712212 6.239969 9.476321 4.995077 5.949120 18 C 2.538591 6.273389 8.764431 4.102707 5.464254 19 C 8.172339 11.460739 12.317700 7.981815 9.425126 20 C 3.975781 7.546343 9.493903 4.777144 6.239565 21 C 4.689043 8.628730 10.861263 6.112359 7.259507 22 C 6.060377 9.844530 11.674398 6.989792 8.194675 23 C 6.749592 10.109051 11.264693 6.774059 8.244285 24 C 6.283786 9.208957 9.954440 5.600756 7.364239 25 C 4.971587 7.899457 8.997269 4.467660 6.313416 26 C 5.202646 2.364317 3.615052 2.348555 2.872236 27 C 6.351997 3.614043 2.343183 2.638606 3.661520 28 C 7.502219 4.067178 1.343407 4.019804 4.604377 29 C 7.738230 3.611849 2.346847 4.929151 4.933302 30 C 6.830047 2.344242 3.602206 4.779945 4.374158 31 C 5.527659 1.356269 4.054578 3.668433 3.340610 32 H 8.278066 6.185913 6.180728 4.913233 3.114602 33 H 6.214750 2.660764 5.870567 4.673407 2.126148 34 H 4.146270 4.754667 5.716502 0.972072 3.441631 35 H 2.843361 2.357977 6.089107 3.348225 4.013592 36 H 2.443089 7.129103 10.549786 6.052251 6.849065 37 H 4.411445 8.642892 11.384172 6.627361 7.500477 38 H 6.754417 10.701787 12.725910 8.015785 9.050642 39 H 7.106549 9.648447 9.800278 5.768634 7.685576 40 H 4.913993 7.288289 7.977648 3.592756 5.782890 41 H 6.502486 4.497863 2.584180 2.245942 3.927263 42 H 8.762178 4.498407 2.586498 5.968666 5.893130 43 H 7.264997 2.557230 4.498852 5.744074 5.027257 44 H 3.697174 2.322659 6.407231 3.345404 2.051715 45 H 3.622435 3.890766 6.706725 2.571389 2.056592 46 H 4.225126 4.805212 5.411454 2.564167 5.211194 47 H 3.539555 4.577296 6.402697 3.901769 5.932278 48 H 4.648276 3.725631 4.679555 3.268539 5.181233 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844681 6.685057 0.000000 9 N 9.800606 12.008839 7.607228 0.000000 10 C 1.318834 1.356036 6.146601 10.855181 0.000000 11 C 2.201665 1.318032 5.759858 11.721653 2.082381 12 C 2.439070 3.586825 3.289182 9.913035 3.466702 13 C 3.202044 4.418091 2.955681 9.964669 4.225429 14 C 4.645023 5.818811 2.463786 10.009259 5.716111 15 C 5.693744 6.888556 3.133560 10.287174 6.728304 16 C 4.967965 6.462350 1.301272 8.865905 6.185759 17 C 6.454819 8.095323 2.300780 7.744556 7.708643 18 C 5.732417 7.613916 1.376304 6.844106 7.037328 19 C 8.875100 11.091640 6.465481 1.159261 9.984227 20 C 6.211021 8.284319 2.455642 5.378069 7.506455 21 C 7.213140 9.245008 3.729029 4.819456 8.466427 22 C 7.956883 10.070579 4.867339 3.501111 9.165531 23 C 7.822227 10.031970 5.070937 2.586497 9.002248 24 C 6.908630 9.155184 4.228778 3.502166 8.105184 25 C 6.045267 8.245309 2.849415 4.821268 7.313440 26 C 3.632403 4.166417 4.412012 11.316106 4.266794 27 C 4.012343 4.538954 5.170775 11.532287 4.477011 28 C 4.977563 4.960439 6.513286 12.857289 5.135885 29 C 5.566592 5.072363 7.180491 13.915869 5.588339 30 C 5.295761 4.731821 6.659310 13.745455 5.415182 31 C 4.379678 4.266385 5.336995 12.507555 4.775138 32 H 2.094258 2.144530 6.876216 10.879734 1.077355 33 H 3.224549 2.146541 6.090070 12.472490 3.140075 34 H 3.485806 5.403745 1.970501 8.147480 4.730761 35 H 5.066331 5.870426 3.315026 10.915242 6.009338 36 H 7.341674 8.952944 3.340348 7.705038 8.574167 37 H 7.603980 9.498300 4.074762 5.620175 8.837400 38 H 8.823232 10.887644 5.825357 3.481972 9.999515 39 H 7.091733 9.350323 4.862271 3.484479 8.222539 40 H 5.509777 7.694836 2.492164 5.633037 6.771709 41 H 3.961300 4.908516 4.923696 10.758054 4.542999 42 H 6.478403 5.758552 8.249019 14.924077 6.355034 43 H 6.050943 5.203958 7.413689 14.634343 6.075045 44 H 3.282400 3.901275 3.764712 10.637476 4.106548 45 H 2.613189 4.194676 2.693785 8.933714 3.810652 46 H 5.622789 7.070261 2.925495 9.532108 6.709253 47 H 6.653958 7.842345 3.442643 10.483788 7.719865 48 H 5.885573 6.796036 4.133425 11.228546 6.765433 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436314 1.547783 0.000000 14 C 4.696378 2.529180 1.560433 0.000000 15 C 5.865361 3.896806 2.549785 1.529047 0.000000 16 C 5.366274 2.891888 2.504234 1.499542 2.477738 17 C 7.055562 4.643963 4.773099 3.903977 4.683669 18 C 6.702922 4.263238 4.239922 3.656831 4.326619 19 C 10.730918 8.838407 8.884830 8.882445 9.191974 20 C 7.543684 5.242804 5.251827 4.913120 5.438534 21 C 8.526975 6.306720 6.508815 6.130937 6.726411 22 C 9.481655 7.379028 7.568509 7.321340 7.830200 23 C 9.563765 7.550181 7.588021 7.508988 7.869133 24 C 8.701061 6.691075 6.546020 6.559000 6.807598 25 C 7.655396 5.490870 5.291799 5.200809 5.507404 26 C 3.285391 2.527529 1.516868 2.516051 3.004685 27 C 4.012950 3.634663 2.525448 3.555497 3.569366 28 C 4.594258 4.770253 3.793312 4.696533 4.573522 29 C 4.610223 5.105791 4.333937 5.072113 5.081780 30 C 3.982736 4.384469 3.832074 4.406080 4.702687 31 C 3.267997 3.082676 2.547075 3.133268 3.707954 32 H 3.122399 4.452602 5.121448 6.637241 7.566276 33 H 1.077265 2.825045 3.696269 4.708095 5.894004 34 H 4.693603 2.632549 1.919702 2.485204 3.015898 35 H 4.637696 2.754617 2.157689 1.089726 2.154199 36 H 7.921214 5.584545 5.822970 4.937064 5.689263 37 H 8.699800 6.482665 6.813181 6.306007 7.011214 38 H 10.306148 8.250314 8.534669 8.253745 8.806864 39 H 9.007001 7.137804 6.876278 7.026588 7.142717 40 H 7.115768 4.987080 4.558902 4.567107 4.734413 41 H 4.517752 3.892139 2.721474 3.781400 3.656759 42 H 5.433600 6.152781 5.413272 6.115518 6.038220 43 H 4.441320 5.042813 4.676275 5.094425 5.453780 44 H 2.642318 1.086435 2.182589 2.664610 4.135040 45 H 3.274050 1.087406 2.157157 2.844977 4.211320 46 H 6.178732 4.173372 2.770777 2.157402 1.088295 47 H 6.753101 4.686827 3.498804 2.163998 1.088418 48 H 5.816555 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598630 5.684846 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713987 3.015916 2.496426 3.708662 1.398727 22 C 5.964503 4.393017 3.763987 2.446815 2.417087 23 C 6.305802 5.195764 4.257615 1.427237 2.791573 24 C 5.520896 4.937781 3.753298 2.446974 2.417452 25 C 4.140233 3.760637 2.478907 3.709735 1.398107 26 C 3.835226 6.192162 5.724318 10.263401 6.737372 27 C 4.829021 7.189599 6.533414 10.541566 7.367419 28 C 6.072251 8.468128 7.877776 11.884945 8.743554 29 C 6.522443 8.910947 8.509077 12.905195 9.520547 30 C 5.828073 8.133092 7.910508 12.686975 9.048362 31 C 4.498947 6.780103 6.559995 11.430310 7.715597 32 H 7.054987 8.491478 7.722523 10.091711 8.026177 33 H 5.476290 7.188371 7.020951 11.444635 8.013710 34 H 2.477794 4.222189 3.211609 7.092534 3.809381 35 H 2.117408 4.259054 4.326420 9.774868 5.691087 36 H 3.478919 1.076091 2.207045 6.598469 2.933860 37 H 4.824921 2.719834 2.721746 4.570932 2.155494 38 H 6.851602 5.051569 4.634997 2.666802 3.396735 39 H 6.157435 5.875397 4.619372 2.667672 3.397083 40 H 3.755495 4.031170 2.676361 4.581131 2.144024 41 H 4.849687 7.105756 6.273062 9.809490 6.926042 42 H 7.579713 9.970713 9.581138 13.927788 10.589091 43 H 6.472938 8.681435 8.600561 13.558823 9.809224 44 H 3.045701 4.663163 4.600446 9.538733 5.745219 45 H 2.629412 3.927509 3.453227 7.856587 4.313508 46 H 2.745255 4.784265 4.142019 8.473434 5.015584 47 H 2.699371 4.527245 4.395814 9.380039 5.560160 48 H 3.427709 5.714058 5.375581 10.150983 6.475622 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015905 9.055263 9.003814 7.891235 6.680183 27 C 8.708973 9.622356 9.375596 8.147227 7.054307 28 C 10.085907 11.003937 10.739455 9.492777 8.420472 29 C 10.820842 11.835726 11.699296 10.512291 9.362626 30 C 10.278486 11.387192 11.411159 10.322178 9.090534 31 C 8.922164 10.050152 10.129327 9.089886 7.830308 32 H 8.945893 9.509435 9.230343 8.339580 7.699744 33 H 8.979016 10.029839 10.218247 9.385290 8.257471 34 H 5.153449 6.031260 5.848692 4.709242 3.525525 35 H 6.801675 8.063664 8.378199 7.512119 6.140204 36 H 2.910890 4.235714 5.266985 5.287550 4.292788 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290046 9.091643 8.712540 7.427741 6.432350 42 H 11.895510 12.901766 12.739630 11.533216 10.403164 43 H 10.988164 12.147124 12.256043 11.217134 9.955629 44 H 6.706055 7.876870 8.209151 7.450312 6.202409 45 H 5.305800 6.352966 6.569298 5.800850 4.634890 46 H 6.365117 7.340206 7.212991 6.060415 4.840745 47 H 6.750581 7.894999 8.042806 7.080909 5.780452 48 H 7.781868 8.869196 8.853052 7.736132 6.466565 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385749 1.380328 32 H 5.149643 5.149258 5.730226 6.281069 6.275929 33 H 3.380896 4.288194 4.715961 4.429848 3.545391 34 H 3.182047 3.591196 4.972925 5.854771 5.615181 35 H 2.708618 3.937673 4.875913 4.948124 4.036925 36 H 7.235131 8.258236 9.529975 9.937616 9.111299 37 H 8.323989 9.154076 10.513231 11.133268 10.468562 38 H 10.034907 10.648840 12.031282 12.830908 12.334183 39 H 8.109404 8.183255 9.480717 10.594536 10.544413 40 H 5.853439 6.107316 7.455466 8.452922 8.277089 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371301 2.159251 1.079847 44 H 2.896228 4.194356 5.172790 5.233388 4.260436 45 H 3.444036 4.433395 5.669207 6.124980 5.452128 46 H 3.360001 3.612945 4.718057 5.485952 5.324527 47 H 3.996494 4.612448 5.524007 5.913595 5.448411 48 H 2.664218 3.039705 3.796368 4.215544 3.950407 31 32 33 34 35 31 C 0.000000 32 H 5.733513 0.000000 33 H 2.922988 4.152120 0.000000 34 H 4.416674 5.373875 5.236170 0.000000 35 H 2.802295 7.008366 4.401456 3.493622 0.000000 36 H 7.761630 9.337846 8.024385 5.258279 5.199081 37 H 9.094276 9.389605 9.049146 5.699759 6.827045 38 H 10.982673 10.326553 10.833250 7.060546 8.936077 39 H 9.384648 8.349613 9.759187 4.970030 8.039360 40 H 7.073603 7.171862 7.730718 2.701234 5.585702 41 H 3.358152 5.069569 4.986135 3.153178 4.414159 42 H 3.376682 6.966444 5.203425 6.903962 5.945640 43 H 2.129215 6.956011 3.776888 6.532769 4.528226 44 H 2.969382 5.152374 2.546139 3.532455 2.452460 45 H 4.131318 4.677430 3.708988 2.391559 3.254594 46 H 4.352971 7.437634 6.384533 2.558640 3.053945 47 H 4.501066 8.581892 6.690652 3.844828 2.509811 48 H 3.199774 7.601580 5.768415 3.657283 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266497 0.000000 38 H 4.687852 2.450183 0.000000 39 H 6.302267 4.943056 4.290438 0.000000 40 H 4.766382 4.285162 4.942096 2.466784 0.000000 41 H 8.179006 8.846160 10.141864 7.359686 5.433494 42 H 10.992788 12.211353 13.901701 11.576822 9.474476 43 H 9.606766 11.093472 13.060338 11.493240 9.188469 44 H 5.523679 6.714016 8.682942 7.990058 5.784132 45 H 4.824687 5.494383 7.201977 6.325366 4.279412 46 H 5.801820 6.805595 8.361147 6.284879 3.967158 47 H 5.430313 6.940085 8.820099 7.494040 5.126215 48 H 6.718577 8.074004 9.858507 7.989527 5.623287 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653851 6.242861 4.712683 0.000000 45 H 4.477382 7.181872 6.118685 1.767529 0.000000 46 H 3.373983 6.437825 6.188004 4.650862 4.329035 47 H 4.722754 6.817265 6.074881 4.768523 4.904855 48 H 3.317559 5.104876 4.705934 4.427622 4.775496 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390041 0.0703934 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4043181560 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3644730110 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000014 0.000008 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2923. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1273 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2923. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2416 2148. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000088 0.000004414 0.000001500 2 9 0.000002422 0.000003592 0.000001618 3 9 -0.000001774 -0.000001414 -0.000000803 4 8 -0.000000834 -0.000000884 -0.000000426 5 7 0.000003902 -0.000000772 0.000000302 6 7 0.000003723 -0.000003054 -0.000000529 7 7 0.000005623 -0.000002397 0.000000079 8 7 -0.000001183 0.000001016 0.000000145 9 7 -0.000003332 -0.000006263 -0.000002757 10 6 0.000004799 -0.000003641 -0.000000068 11 6 0.000005052 -0.000000462 0.000000737 12 6 0.000002400 0.000000366 0.000000575 13 6 0.000000412 0.000000551 0.000000230 14 6 -0.000000831 0.000002556 0.000000797 15 6 -0.000002989 0.000002822 0.000000421 16 6 -0.000000807 0.000002238 0.000000649 17 6 -0.000000459 0.000002818 0.000000900 18 6 -0.000000972 0.000001153 0.000000181 19 6 -0.000002741 -0.000005101 -0.000002197 20 6 -0.000001458 -0.000000442 -0.000000355 21 6 -0.000000971 -0.000000416 -0.000000325 22 6 -0.000001432 -0.000001887 -0.000000952 23 6 -0.000002424 -0.000003479 -0.000001634 24 6 -0.000002913 -0.000003564 -0.000001713 25 6 -0.000002446 -0.000002049 -0.000001123 26 6 0.000000322 0.000000935 0.000000341 27 6 -0.000000720 -0.000000385 -0.000000295 28 6 -0.000000706 -0.000000263 -0.000000125 29 6 0.000000321 0.000001273 0.000000430 30 6 0.000001346 0.000002531 0.000001041 31 6 0.000001223 0.000002256 0.000001064 32 1 0.000005187 -0.000005147 -0.000000853 33 1 0.000005410 0.000000754 0.000001285 34 1 -0.000001005 -0.000000932 -0.000000480 35 1 -0.000000027 0.000003831 0.000001281 36 1 -0.000000144 0.000003495 0.000001180 37 1 -0.000000181 0.000000801 0.000000247 38 1 -0.000001023 -0.000001858 -0.000000790 39 1 -0.000003664 -0.000004778 -0.000002285 40 1 -0.000002845 -0.000002079 -0.000001231 41 1 -0.000001610 -0.000001482 -0.000000822 42 1 0.000000269 0.000001345 0.000000490 43 1 0.000002194 0.000003633 0.000001631 44 1 0.000003084 0.000001833 0.000001189 45 1 0.000002419 0.000000011 0.000000455 46 1 -0.000003816 0.000001510 -0.000000161 47 1 -0.000003778 0.000004050 0.000000713 48 1 -0.000003110 0.000002964 0.000000442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006263 RMS 0.000002236 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 0.000000046 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= 1.82D-11 DEPred=-1.16D-11 R=-1.57D+00 Trust test=-1.57D+00 RLast= 8.34D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-3.85848075D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052726D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002387 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 -0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 -0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 -0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 -0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 -0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05306 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 -0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 -0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 -0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85596 0.00000 0.00000 -0.00000 -0.00000 1.85595 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0.00000 0.00000 0.00000 -0.00195 D104 3.13706 0.00000 0.00000 -0.00000 -0.00000 3.13706 D105 0.02911 0.00000 0.00000 -0.00000 -0.00000 0.02911 D106 -3.13400 -0.00000 0.00000 -0.00000 -0.00000 -3.13400 D107 -3.11849 0.00000 0.00000 0.00000 0.00000 -3.11849 D108 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D109 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D110 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D111 0.00276 -0.00000 0.00000 0.00000 0.00000 0.00276 D112 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D113 -3.13831 -0.00000 0.00000 -0.00000 -0.00000 -3.13831 D114 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 D115 0.00455 -0.00000 0.00000 -0.00000 -0.00000 0.00455 D116 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D117 -0.00481 0.00000 0.00000 0.00000 0.00000 -0.00481 D118 3.13356 -0.00000 0.00000 -0.00000 -0.00000 3.13356 D119 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12212 -0.00000 0.00000 -0.00000 -0.00000 3.12212 D122 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D123 -0.01631 -0.00000 0.00000 -0.00000 -0.00000 -0.01631 D124 -3.13658 0.00000 0.00000 0.00000 0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.469206D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901839 8.101473 6.704200 2 9 0 -1.704620 11.027366 3.033249 3 9 0 2.317921 9.179443 -0.077775 4 8 0 1.178728 8.316899 4.486446 5 7 0 1.080400 11.284855 4.982747 6 7 0 2.362992 11.070277 5.339848 7 7 0 2.165365 13.019813 4.214706 8 7 0 -0.479053 7.325824 6.511560 9 7 0 3.573586 4.012775 12.031502 10 6 0 2.969500 12.137810 4.858345 11 6 0 0.983822 12.443674 4.310769 12 6 0 0.046631 10.313041 5.239233 13 6 0 0.063802 9.133617 4.237087 14 6 0 -1.256564 8.316970 4.394167 15 6 0 -1.258390 7.086942 3.485866 16 6 0 -1.425892 7.893477 5.822666 17 6 0 -2.170083 7.374656 8.070927 18 6 0 -0.876433 7.028210 7.795199 19 6 0 2.818875 4.523991 11.315294 20 6 0 0.069648 6.386335 8.713030 21 6 0 -0.205998 6.278580 10.080087 22 6 0 0.689035 5.667140 10.935962 23 6 0 1.889059 5.153217 10.434090 24 6 0 2.177862 5.258783 9.070997 25 6 0 1.273032 5.869944 8.223221 26 6 0 0.190199 9.631056 2.809689 27 6 0 1.219915 9.176780 1.992221 28 6 0 1.314259 9.633881 0.690919 29 6 0 0.417206 10.536740 0.151825 30 6 0 -0.612056 11.000290 0.959353 31 6 0 -0.703510 10.541401 2.257954 32 1 0 4.029053 12.287945 4.982850 33 1 0 0.047244 12.817222 3.931582 34 1 0 1.001547 7.861352 5.326689 35 1 0 -2.084777 8.971394 4.123436 36 1 0 -2.727156 7.231291 8.980371 37 1 0 -1.121340 6.686765 10.484313 38 1 0 0.469745 5.590317 11.990847 39 1 0 3.104878 4.860971 8.684491 40 1 0 1.490024 5.946607 7.168358 41 1 0 1.939322 8.473075 2.378989 42 1 0 0.526709 10.869010 -0.869540 43 1 0 -1.338836 11.711830 0.596624 44 1 0 -0.907930 10.830786 5.206132 45 1 0 0.197135 9.919338 6.241629 46 1 0 -0.406014 6.452276 3.720471 47 1 0 -2.172330 6.512835 3.626472 48 1 0 -1.194030 7.384738 2.440859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844591 0.000000 3 F 8.625724 5.410557 0.000000 4 O 4.649287 4.215698 4.782662 0.000000 5 N 5.381036 3.409278 5.618996 3.010772 0.000000 6 N 6.196266 4.676292 5.738286 3.116388 1.348558 7 N 7.487604 4.510263 5.761694 4.812972 2.185662 8 N 2.551202 5.225139 7.394479 2.798492 4.521404 9 N 9.328919 12.571098 13.225194 9.010477 10.429961 10 C 7.360152 5.139208 5.791527 4.236100 2.076466 11 C 6.299332 3.296317 5.629773 4.135109 1.343035 12 C 3.966187 2.905771 5.891891 2.415143 1.441834 13 C 3.993368 2.857066 4.868387 1.404375 2.493453 14 C 2.844226 3.065795 5.789566 2.437040 3.823110 15 C 3.753381 3.991356 5.465172 2.907490 5.033197 16 C 1.731700 4.204735 7.105283 2.957840 4.299815 17 C 1.712212 6.239963 9.476328 4.995084 5.949130 18 C 2.538591 6.273381 8.764441 4.102713 5.464257 19 C 8.172339 11.460722 12.317719 7.981817 9.425112 20 C 3.975781 7.546331 9.493916 4.777149 6.239562 21 C 4.689041 8.628717 10.861277 6.112367 7.259510 22 C 6.060376 9.844515 11.674414 6.989798 8.194672 23 C 6.749591 10.109035 11.264711 6.774062 8.244273 24 C 6.283786 9.208942 9.954458 5.600754 7.364221 25 C 4.971588 7.899444 8.997284 4.467658 6.313401 26 C 5.202648 2.364317 3.615053 2.348556 2.872228 27 C 6.351999 3.614043 2.343183 2.638608 3.661515 28 C 7.502220 4.067178 1.343407 4.019805 4.604367 29 C 7.738230 3.611850 2.346847 4.929153 4.933286 30 C 6.830045 2.344243 3.602206 4.779946 4.374138 31 C 5.527658 1.356269 4.054578 3.668434 3.340593 32 H 8.278095 6.185871 6.180671 4.913245 3.114602 33 H 6.214724 2.660755 5.870635 4.673440 2.126148 34 H 4.146278 4.754666 5.716505 0.972072 3.441640 35 H 2.843360 2.357975 6.089106 3.348225 4.013585 36 H 2.443089 7.129097 10.549792 6.052259 6.849077 37 H 4.411442 8.642880 11.384185 6.627372 7.500487 38 H 6.754415 10.701772 12.725927 8.015793 9.050642 39 H 7.106550 9.648432 9.800296 5.768628 7.685552 40 H 4.913996 7.288277 7.977661 3.592748 5.782870 41 H 6.502490 4.497863 2.584180 2.245944 3.927265 42 H 8.762177 4.498407 2.586498 5.968667 5.893112 43 H 7.264994 2.557231 4.498852 5.744075 5.027234 44 H 3.697166 2.322666 6.407240 3.345403 2.051715 45 H 3.622464 3.890771 6.706717 2.571383 2.056594 46 H 4.225119 4.805215 5.411463 2.564165 5.211198 47 H 3.539543 4.577298 6.402702 3.901768 5.932277 48 H 4.648268 3.725636 4.679560 3.268536 5.181229 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844695 6.685058 0.000000 9 N 9.800618 12.008835 7.607229 0.000000 10 C 1.318834 1.356036 6.146613 10.855197 0.000000 11 C 2.201666 1.318032 5.759850 11.721632 2.082381 12 C 2.439070 3.586825 3.289168 9.913006 3.466703 13 C 3.202033 4.418099 2.955678 9.964663 4.225426 14 C 4.645019 5.818809 2.463787 10.009262 5.716109 15 C 5.693735 6.888561 3.133569 10.287196 6.728301 16 C 4.967980 6.462352 1.301272 8.865906 6.185771 17 C 6.454857 8.095329 2.300780 7.744556 7.708673 18 C 5.732445 7.613920 1.376304 6.844106 7.037352 19 C 8.875114 11.091638 6.465482 1.159261 9.984244 20 C 6.211047 8.284322 2.455643 5.378069 7.506478 21 C 7.213178 9.245014 3.729029 4.819455 8.466461 22 C 7.956916 10.070583 4.867339 3.501110 9.165562 23 C 7.822244 10.031969 5.070938 2.586498 9.002267 24 C 6.908633 9.155179 4.228779 3.502167 8.105192 25 C 6.045272 8.245307 2.849415 4.821269 7.313449 26 C 3.632368 4.166417 4.412012 11.316105 4.266770 27 C 4.012302 4.538967 5.170780 11.532298 4.476987 28 C 4.977511 4.960443 6.513292 12.857302 5.135847 29 C 5.566536 5.072348 7.180494 13.915875 5.588288 30 C 5.295710 4.731793 6.659309 13.745452 5.415130 31 C 4.379637 4.266363 5.336992 12.507548 4.775098 32 H 2.094259 2.144530 6.876236 10.879770 1.077355 33 H 3.224549 2.146541 6.090052 12.472453 3.140075 34 H 3.485815 5.403767 1.970505 8.147482 4.730780 35 H 5.066323 5.870412 3.315025 10.915241 6.009327 36 H 7.341719 8.952950 3.340348 7.705037 8.574201 37 H 7.604030 9.498310 4.074762 5.620174 8.837442 38 H 8.823272 10.887650 5.825357 3.481971 9.999551 39 H 7.091722 9.350314 4.862272 3.484481 8.222537 40 H 5.509766 7.694829 2.492165 5.633038 6.771706 41 H 3.961268 4.908542 4.923705 10.758071 4.542990 42 H 6.478345 5.758534 8.249023 14.924085 6.354979 43 H 6.050892 5.203918 7.413686 14.634335 6.074989 44 H 3.282403 3.901270 3.764683 10.637431 4.106548 45 H 2.613199 4.194675 2.693772 8.933675 3.810657 46 H 5.622785 7.070276 2.925508 9.532136 6.709258 47 H 6.653953 7.842346 3.442655 10.483815 7.719863 48 H 5.885554 6.796039 4.133433 11.228568 6.765421 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436327 1.547783 0.000000 14 C 4.696378 2.529180 1.560433 0.000000 15 C 5.865370 3.896805 2.549785 1.529047 0.000000 16 C 5.366270 2.891887 2.504235 1.499542 2.477739 17 C 7.055554 4.643966 4.773103 3.903977 4.683668 18 C 6.702913 4.263229 4.239921 3.656831 4.326626 19 C 10.730898 8.838380 8.884823 8.882448 9.191994 20 C 7.543671 5.242787 5.251824 4.913122 5.438546 21 C 8.526962 6.306708 6.508815 6.130938 6.726420 22 C 9.481640 7.379011 7.568507 7.321341 7.830213 23 C 9.563747 7.550156 7.588015 7.508990 7.869151 24 C 8.701043 6.691045 6.546012 6.559003 6.807619 25 C 7.655380 5.490842 5.291791 5.200811 5.507423 26 C 3.285407 2.527529 1.516868 2.516052 3.004687 27 C 4.012979 3.634663 2.525448 3.555499 3.569370 28 C 4.594283 4.770251 3.793312 4.696534 4.573528 29 C 4.610235 5.105789 4.333938 5.072115 5.081787 30 C 3.982734 4.384467 3.832075 4.406081 4.702692 31 C 3.267994 3.082675 2.547075 3.133268 3.707957 32 H 3.122399 4.452602 5.121442 6.637238 7.566271 33 H 1.077265 2.825044 3.696290 4.708096 5.894019 34 H 4.693621 2.632545 1.919702 2.485206 3.015900 35 H 4.637685 2.754618 2.157689 1.089726 2.154199 36 H 7.921204 5.584549 5.822974 4.937064 5.689261 37 H 8.699790 6.482661 6.813183 6.306007 7.011218 38 H 10.306133 8.250299 8.534668 8.253746 8.806874 39 H 9.006981 7.137769 6.876267 7.026591 7.142742 40 H 7.115752 4.987048 4.558891 4.567111 4.734436 41 H 4.517788 3.892139 2.721474 3.781401 3.656761 42 H 5.433611 6.152779 5.413272 6.115520 6.038227 43 H 4.441307 5.042811 4.676275 5.094426 5.453786 44 H 2.642311 1.086435 2.182589 2.664602 4.135034 45 H 3.274044 1.087406 2.157157 2.844985 4.211325 46 H 6.178749 4.173371 2.770777 2.157402 1.088295 47 H 6.753104 4.686827 3.498804 2.163998 1.088418 48 H 5.816565 4.236165 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598630 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713986 3.015914 2.496426 3.708662 1.398727 22 C 5.964502 4.393016 3.763986 2.446815 2.417086 23 C 6.305803 5.195764 4.257615 1.427237 2.791573 24 C 5.520897 4.937781 3.753298 2.446975 2.417452 25 C 4.140234 3.760637 2.478907 3.709735 1.398107 26 C 3.835227 6.192164 5.724318 10.263400 6.737372 27 C 4.829024 7.189604 6.533420 10.541576 7.367427 28 C 6.072254 8.468132 7.877782 11.884957 8.743562 29 C 6.522444 8.910949 8.509080 12.905200 9.520551 30 C 5.828073 8.133090 7.910506 12.686972 9.048360 31 C 4.498945 6.780101 6.559992 11.430303 7.715592 32 H 7.055003 8.491520 7.722558 10.091747 8.026215 33 H 5.476276 7.188341 7.020924 11.444598 8.013679 34 H 2.477799 4.222198 3.211616 7.092535 3.809386 35 H 2.117408 4.259053 4.326419 9.774867 5.691085 36 H 3.478919 1.076091 2.207046 6.598469 2.933860 37 H 4.824920 2.719832 2.721745 4.570932 2.155494 38 H 6.851602 5.051568 4.634997 2.666802 3.396735 39 H 6.157436 5.875397 4.619373 2.667673 3.397083 40 H 3.755497 4.031171 2.676362 4.581131 2.144025 41 H 4.849691 7.105764 6.273072 9.809506 6.926055 42 H 7.579714 9.970715 9.581140 13.927795 10.589095 43 H 6.472937 8.681431 8.600557 13.558815 9.809218 44 H 3.045683 4.663144 4.600417 9.538690 5.745184 45 H 2.629422 3.927526 3.453223 7.856550 4.313489 46 H 2.745256 4.784265 4.142028 8.473460 5.015600 47 H 2.699372 4.527242 4.395821 9.380064 5.560175 48 H 3.427709 5.714057 5.375587 10.151003 6.475633 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397344 0.000000 25 C 2.408830 2.782291 2.404397 1.382375 0.000000 26 C 8.015907 9.055263 9.003813 7.891233 6.680181 27 C 8.708982 9.622365 9.375605 8.147235 7.054314 28 C 10.085916 11.003947 10.739465 9.492787 8.420481 29 C 10.820845 11.835730 11.699300 10.512296 9.362630 30 C 10.278483 11.387188 11.411155 10.322176 9.090532 31 C 8.922159 10.050146 10.129320 9.089880 7.830302 32 H 8.945946 9.509486 9.230381 8.339603 7.699766 33 H 8.978980 10.029801 10.218212 9.385261 8.257444 34 H 5.153458 6.031267 5.848694 4.709239 3.525523 35 H 6.801672 8.063661 8.378197 7.512119 6.140204 36 H 2.910889 4.235713 5.266984 5.287551 4.292789 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290061 9.091659 8.712555 7.427755 6.432361 42 H 11.895513 12.901771 12.739636 11.533223 10.403171 43 H 10.988157 12.147116 12.256036 11.217128 9.955624 44 H 6.706022 7.876832 8.209109 7.450269 6.202368 45 H 5.305789 6.352945 6.569265 5.800808 4.634852 46 H 6.365130 7.340223 7.213015 6.060443 4.840771 47 H 6.750591 7.895014 8.042829 7.080937 5.780478 48 H 7.781876 8.869208 8.853070 7.736153 6.466583 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380329 32 H 5.149611 5.149220 5.730169 6.281000 6.275864 33 H 3.380937 4.288251 4.716024 4.429902 3.545428 34 H 3.182048 3.591199 4.972928 5.854773 5.615182 35 H 2.708616 3.937671 4.875911 4.948123 4.036923 36 H 7.235133 8.258241 9.529978 9.937616 9.111297 37 H 8.323992 9.154085 10.513239 11.133271 10.468559 38 H 10.034908 10.648850 12.031292 12.830912 12.334179 39 H 8.109400 8.183262 9.480727 10.594542 10.544411 40 H 5.853435 6.107321 7.455474 8.452928 8.277088 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371301 2.159251 1.079847 44 H 2.896235 4.194363 5.172799 5.233399 4.260446 45 H 3.444034 4.433390 5.669201 6.124976 5.452127 46 H 3.360005 3.612951 4.718065 5.485961 5.324533 47 H 3.996496 4.612451 5.524012 5.913601 5.448416 48 H 2.664220 3.039707 3.796373 4.215551 3.950414 31 32 33 34 35 31 C 0.000000 32 H 5.733466 0.000000 33 H 2.923017 4.152120 0.000000 34 H 4.416674 5.373894 5.236188 0.000000 35 H 2.802293 7.008354 4.401445 3.493624 0.000000 36 H 7.761628 9.337895 8.024350 5.258288 5.199079 37 H 9.094272 9.389667 9.049109 5.699771 6.827041 38 H 10.982667 10.326612 10.833209 7.060554 8.936074 39 H 9.384641 8.349622 9.759160 4.970023 8.039361 40 H 7.073598 7.171867 7.730697 2.701223 5.585704 41 H 3.358152 5.069546 4.986193 3.153182 4.414158 42 H 3.376682 6.966367 5.203479 6.903965 5.945639 43 H 2.129215 6.955941 3.776910 6.532769 4.528224 44 H 2.969392 5.152375 2.546127 3.532446 2.452456 45 H 4.131319 4.677437 3.708978 2.391548 3.254606 46 H 4.352976 7.437637 6.384555 2.558643 3.053945 47 H 4.501068 8.581888 6.690658 3.844831 2.509811 48 H 3.199778 7.601562 5.768440 3.657284 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266494 0.000000 38 H 4.687850 2.450183 0.000000 39 H 6.302268 4.943056 4.290438 0.000000 40 H 4.766384 4.285162 4.942096 2.466783 0.000000 41 H 8.179015 8.846175 10.141881 7.359699 5.433503 42 H 10.992788 12.211356 13.901705 11.576831 9.474483 43 H 9.606762 11.093465 13.060329 11.493235 9.188467 44 H 5.523661 6.713989 8.682906 7.990013 5.784092 45 H 4.824705 5.494385 7.201961 6.325317 4.279367 46 H 5.801819 6.805603 8.361163 6.284911 3.967188 47 H 5.430308 6.940087 8.820112 7.494073 5.126247 48 H 6.718574 8.074007 9.858517 7.989552 5.623309 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653857 6.242871 4.712693 0.000000 45 H 4.477374 7.181868 6.118685 1.767529 0.000000 46 H 3.373989 6.437835 6.188011 4.650855 4.329035 47 H 4.722757 6.817272 6.074886 4.768515 4.904862 48 H 3.317559 5.104884 4.705942 4.427622 4.775499 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390045 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4046636953 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3648185421 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000018 -0.000008 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2827 1456. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3446. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2369 627. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000096 0.000004189 0.000001459 2 9 0.000002370 0.000003468 0.000001660 3 9 -0.000001755 -0.000001442 -0.000000787 4 8 -0.000000655 -0.000001061 -0.000000536 5 7 0.000003418 -0.000001116 0.000000396 6 7 0.000003472 -0.000002663 -0.000000101 7 7 0.000006028 -0.000002184 0.000000500 8 7 -0.000001205 0.000000792 -0.000000006 9 7 -0.000003153 -0.000006362 -0.000002692 10 6 0.000004954 -0.000003586 -0.000000783 11 6 0.000005124 -0.000000857 0.000000590 12 6 0.000002538 0.000000578 0.000000616 13 6 0.000000058 0.000000847 0.000000371 14 6 -0.000000777 0.000002564 0.000000610 15 6 -0.000003072 0.000002734 0.000000408 16 6 -0.000000627 0.000002635 0.000000748 17 6 -0.000000303 0.000003055 0.000000967 18 6 -0.000001041 0.000001108 0.000000245 19 6 -0.000003047 -0.000004963 -0.000002300 20 6 -0.000001496 -0.000000467 -0.000000474 21 6 -0.000000954 -0.000000388 -0.000000284 22 6 -0.000001390 -0.000001929 -0.000000846 23 6 -0.000002344 -0.000003523 -0.000001562 24 6 -0.000002912 -0.000003546 -0.000001740 25 6 -0.000002439 -0.000002042 -0.000001153 26 6 0.000000287 0.000000794 0.000000383 27 6 -0.000000799 -0.000000392 -0.000000215 28 6 -0.000000764 -0.000000092 -0.000000309 29 6 0.000000269 0.000001175 0.000000531 30 6 0.000001341 0.000002476 0.000001162 31 6 0.000001426 0.000002380 0.000000943 32 1 0.000005118 -0.000005189 -0.000000823 33 1 0.000005401 0.000000872 0.000001190 34 1 -0.000001030 -0.000000903 -0.000000510 35 1 0.000000010 0.000003767 0.000001311 36 1 -0.000000116 0.000003468 0.000001145 37 1 -0.000000176 0.000000802 0.000000234 38 1 -0.000001007 -0.000001858 -0.000000840 39 1 -0.000003673 -0.000004790 -0.000002283 40 1 -0.000002866 -0.000002096 -0.000001210 41 1 -0.000001535 -0.000001550 -0.000000751 42 1 0.000000275 0.000001329 0.000000516 43 1 0.000002189 0.000003631 0.000001631 44 1 0.000003267 0.000001860 0.000001196 45 1 0.000002330 -0.000000025 0.000000393 46 1 -0.000003798 0.000001490 -0.000000173 47 1 -0.000003758 0.000004064 0.000000705 48 1 -0.000003086 0.000002945 0.000000465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006362 RMS 0.000002237 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 0.000000054 Search for a local minimum. Step number 172 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 DE= -1.50D-11 DEPred=-1.47D-11 R= 1.02D+00 Trust test= 1.02D+00 RLast= 9.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-4.87669879D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052725D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002295 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65389 R6 1.83695 -0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 -0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 -0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05306 R20 2.05490 -0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 -0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 -0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 -0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 -0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 -0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 -0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 -0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 -0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 -0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 -0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 -0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 -0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85595 -0.00000 0.00000 0.00000 0.00000 1.85596 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12652 -0.00000 0.00000 -0.00000 -0.00000 2.12652 A5 2.23828 0.00000 0.00000 0.00000 0.00000 2.23828 A6 1.78433 0.00000 0.00000 0.00000 0.00000 1.78433 A7 1.78512 -0.00000 0.00000 -0.00000 -0.00000 1.78512 A8 1.95843 0.00000 0.00000 0.00000 0.00000 1.95843 A9 2.01205 -0.00000 0.00000 -0.00000 -0.00000 2.01205 A10 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A11 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A12 1.92748 0.00000 0.00000 0.00000 0.00000 1.92748 A13 2.13866 0.00000 0.00000 0.00000 0.00000 2.13866 A14 2.21698 -0.00000 0.00000 -0.00000 -0.00000 2.21698 A15 1.97194 -0.00000 0.00000 -0.00000 -0.00000 1.97194 A16 1.87898 0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.88470 0.00000 0.00000 -0.00000 -0.00000 1.88470 A18 1.93174 -0.00000 0.00000 0.00000 0.00000 1.93174 A19 1.89592 0.00000 0.00000 -0.00000 -0.00000 1.89592 A20 1.89888 -0.00000 0.00000 0.00000 0.00000 1.89888 A21 1.91452 0.00000 0.00000 -0.00000 -0.00000 1.91452 A22 1.92787 -0.00000 0.00000 0.00000 0.00000 1.92787 A23 1.86674 -0.00000 0.00000 -0.00000 -0.00000 1.86674 A24 1.90099 0.00000 0.00000 0.00000 0.00000 1.90099 A25 1.93940 -0.00000 0.00000 0.00000 0.00000 1.93940 A26 1.91438 -0.00000 0.00000 -0.00000 -0.00000 1.91438 A27 1.94144 0.00000 0.00000 0.00000 0.00000 1.94144 A28 1.91691 -0.00000 0.00000 -0.00000 -0.00000 1.91691 A29 1.87947 -0.00000 0.00000 0.00000 0.00000 1.87947 A30 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A31 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A32 1.89700 0.00000 0.00000 0.00000 0.00000 1.89700 A33 1.91786 0.00000 0.00000 -0.00000 -0.00000 1.91786 A34 1.92685 0.00000 0.00000 -0.00000 -0.00000 1.92685 A35 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A36 1.89886 -0.00000 0.00000 0.00000 0.00000 1.89886 A37 1.89673 -0.00000 0.00000 -0.00000 -0.00000 1.89673 A38 1.89439 -0.00000 0.00000 0.00000 0.00000 1.89439 A39 1.98566 0.00000 0.00000 0.00000 0.00000 1.98566 A40 2.14989 0.00000 0.00000 0.00000 0.00000 2.14989 A41 2.14761 -0.00000 0.00000 -0.00000 -0.00000 2.14761 A42 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A43 2.10588 0.00000 0.00000 0.00000 0.00000 2.10588 A44 2.24780 -0.00000 0.00000 -0.00000 -0.00000 2.24779 A45 1.98937 -0.00000 0.00000 -0.00000 -0.00000 1.98937 A46 2.08545 -0.00000 0.00000 -0.00000 -0.00000 2.08545 A47 2.20833 0.00000 0.00000 0.00000 0.00000 2.20833 A48 2.11579 0.00000 0.00000 0.00000 0.00000 2.11579 A49 2.09186 -0.00000 0.00000 -0.00000 -0.00000 2.09186 A50 2.07553 -0.00000 0.00000 -0.00000 -0.00000 2.07553 A51 2.10838 0.00000 0.00000 0.00000 0.00000 2.10838 A52 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A53 2.07639 0.00000 0.00000 -0.00000 -0.00000 2.07639 A54 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A55 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A56 2.09266 0.00000 0.00000 0.00000 0.00000 2.09266 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09549 -0.00000 0.00000 -0.00000 -0.00000 2.09549 A59 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09396 A60 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A61 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A62 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A63 2.10810 0.00000 0.00000 -0.00000 -0.00000 2.10810 A64 2.08179 -0.00000 0.00000 -0.00000 -0.00000 2.08179 A65 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A66 2.10319 0.00000 0.00000 -0.00000 -0.00000 2.10319 A67 2.13501 -0.00000 0.00000 0.00000 0.00000 2.13501 A68 2.04497 0.00000 0.00000 0.00000 0.00000 2.04497 A69 2.08945 -0.00000 0.00000 -0.00000 -0.00000 2.08945 A70 2.09013 0.00000 0.00000 -0.00000 -0.00000 2.09013 A71 2.10361 0.00000 0.00000 0.00000 0.00000 2.10361 A72 2.06888 -0.00000 0.00000 -0.00000 -0.00000 2.06888 A73 2.07449 0.00000 0.00000 0.00000 0.00000 2.07449 A74 2.13982 -0.00000 0.00000 -0.00000 -0.00000 2.13982 A75 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 A76 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A77 2.12099 -0.00000 0.00000 0.00000 0.00000 2.12099 A78 2.07770 -0.00000 0.00000 -0.00000 -0.00000 2.07770 A79 2.12204 0.00000 0.00000 0.00000 0.00000 2.12204 A80 2.08344 0.00000 0.00000 0.00000 0.00000 2.08344 A81 2.07417 -0.00000 0.00000 -0.00000 -0.00000 2.07417 A82 2.05734 0.00000 0.00000 0.00000 0.00000 2.05734 A83 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A84 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 D1 0.00036 0.00000 0.00000 0.00000 0.00000 0.00037 D2 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D3 0.00539 -0.00000 0.00000 -0.00000 -0.00000 0.00538 D4 -3.11981 0.00000 0.00000 0.00000 0.00000 -3.11981 D5 1.23305 0.00000 0.00000 0.00001 0.00001 1.23306 D6 -0.86260 -0.00000 0.00000 0.00001 0.00001 -0.86259 D7 -2.94506 0.00000 0.00000 0.00001 0.00001 -2.94505 D8 0.00640 -0.00000 0.00000 -0.00000 -0.00000 0.00640 D9 3.07635 -0.00000 0.00000 -0.00000 -0.00000 3.07635 D10 -0.00823 -0.00000 0.00000 -0.00000 -0.00000 -0.00823 D11 -3.13780 0.00000 0.00000 0.00000 0.00000 -3.13780 D12 -3.07232 -0.00000 0.00000 0.00000 0.00000 -3.07232 D13 0.08129 0.00000 0.00000 0.00000 0.00000 0.08130 D14 -1.35646 -0.00000 0.00000 -0.00003 -0.00003 -1.35649 D15 2.78834 -0.00000 0.00000 -0.00003 -0.00003 2.78832 D16 0.74081 -0.00000 0.00000 -0.00003 -0.00003 0.74079 D17 1.69925 -0.00000 0.00000 -0.00003 -0.00003 1.69922 D18 -0.43913 -0.00000 0.00000 -0.00003 -0.00003 -0.43916 D19 -2.48666 -0.00000 0.00000 -0.00003 -0.00003 -2.48669 D20 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D21 3.13065 -0.00000 0.00000 -0.00000 -0.00000 3.13065 D22 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D23 -3.13520 0.00000 0.00000 0.00000 0.00000 -3.13520 D24 0.00600 0.00000 0.00000 0.00000 0.00000 0.00601 D25 3.13490 0.00000 0.00000 0.00000 0.00000 3.13490 D26 -0.00604 -0.00000 0.00000 -0.00000 -0.00000 -0.00604 D27 -3.13897 0.00000 0.00000 0.00000 0.00000 -3.13897 D28 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D29 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0.00000 0.00000 0.00285 D84 3.13754 -0.00000 0.00000 -0.00000 -0.00000 3.13754 D85 0.00464 0.00000 0.00000 0.00000 0.00000 0.00464 D86 3.13879 0.00000 0.00000 0.00000 0.00000 3.13879 D87 -3.12283 -0.00000 0.00000 -0.00000 -0.00000 -3.12283 D88 0.01132 -0.00000 0.00000 -0.00000 -0.00000 0.01132 D89 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D90 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D91 0.00420 0.00000 0.00000 0.00000 0.00000 0.00420 D92 -3.13501 -0.00000 0.00000 -0.00000 -0.00000 -3.13501 D93 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D94 0.00294 -0.00000 0.00000 -0.00000 -0.00000 0.00294 D95 -0.00192 -0.00000 0.00000 -0.00000 -0.00000 -0.00192 D96 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D97 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D98 -3.13377 0.00000 0.00000 0.00000 0.00000 -3.13377 D99 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D100 0.00534 0.00000 0.00000 0.00000 0.00000 0.00534 D101 3.13375 -0.00000 0.00000 -0.00000 -0.00000 3.13375 D102 -0.01043 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D103 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D104 3.13706 -0.00000 0.00000 0.00000 0.00000 3.13706 D105 0.02911 -0.00000 0.00000 0.00000 0.00000 0.02911 D106 -3.13400 0.00000 0.00000 0.00000 0.00000 -3.13400 D107 -3.11849 -0.00000 0.00000 -0.00000 -0.00000 -3.11849 D108 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D109 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D110 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D111 0.00276 0.00000 0.00000 -0.00000 -0.00000 0.00276 D112 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D113 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13831 D114 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00169 D115 0.00455 0.00000 0.00000 0.00000 0.00000 0.00455 D116 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D117 -0.00481 -0.00000 0.00000 -0.00000 -0.00000 -0.00481 D118 3.13356 0.00000 0.00000 0.00000 0.00000 3.13356 D119 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12212 0.00000 0.00000 0.00000 0.00000 3.12212 D122 0.00185 -0.00000 0.00000 -0.00000 -0.00000 0.00185 D123 -0.01631 0.00000 0.00000 0.00000 0.00000 -0.01631 D124 -3.13658 -0.00000 0.00000 -0.00000 -0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.526572D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901836 8.101486 6.704210 2 9 0 -1.704636 11.027358 3.033230 3 9 0 2.317927 9.179433 -0.077765 4 8 0 1.178727 8.316923 4.486459 5 7 0 1.080390 11.284868 4.982753 6 7 0 2.362970 11.070297 5.339903 7 7 0 2.165387 13.019803 4.214701 8 7 0 -0.479053 7.325829 6.511562 9 7 0 3.573591 4.012746 12.031479 10 6 0 2.969498 12.137814 4.858389 11 6 0 0.983840 12.443668 4.310739 12 6 0 0.046611 10.313062 5.239228 13 6 0 0.063794 9.133631 4.237091 14 6 0 -1.256566 8.316976 4.394171 15 6 0 -1.258381 7.086943 3.485876 16 6 0 -1.425892 7.893486 5.822671 17 6 0 -2.170077 7.374671 8.070935 18 6 0 -0.876429 7.028218 7.795202 19 6 0 2.818877 4.523969 11.315277 20 6 0 0.069652 6.386336 8.713029 21 6 0 -0.205989 6.278579 10.080086 22 6 0 0.689043 5.667132 10.935956 23 6 0 1.889062 5.153204 10.434078 24 6 0 2.177860 5.258773 9.070985 25 6 0 1.273031 5.869941 8.223214 26 6 0 0.190193 9.631060 2.809689 27 6 0 1.219915 9.176783 1.992228 28 6 0 1.314260 9.633873 0.690922 29 6 0 0.417202 10.536720 0.151818 30 6 0 -0.612065 11.000272 0.959338 31 6 0 -0.703520 10.541393 2.257943 32 1 0 4.029047 12.287949 4.982926 33 1 0 0.047276 12.817210 3.931510 34 1 0 1.001543 7.861375 5.326700 35 1 0 -2.084783 8.971392 4.123436 36 1 0 -2.727147 7.231307 8.980381 37 1 0 -1.121328 6.686768 10.484317 38 1 0 0.469757 5.590306 11.990842 39 1 0 3.104874 4.860956 8.684474 40 1 0 1.490020 5.946605 7.168350 41 1 0 1.939325 8.473086 2.379006 42 1 0 0.526706 10.868982 -0.869551 43 1 0 -1.338849 11.711803 0.596601 44 1 0 -0.907946 10.830812 5.206107 45 1 0 0.197097 9.919366 6.241629 46 1 0 -0.406000 6.452285 3.720486 47 1 0 -2.172317 6.512830 3.626483 48 1 0 -1.194020 7.384734 2.440867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844595 0.000000 3 F 8.625722 5.410557 0.000000 4 O 4.649282 4.215698 4.782660 0.000000 5 N 5.381028 3.409299 5.619003 3.010760 0.000000 6 N 6.196238 4.676324 5.738338 3.116387 1.348558 7 N 7.487606 4.510298 5.761681 4.812944 2.185662 8 N 2.551202 5.225147 7.394469 2.798490 4.521406 9 N 9.328920 12.571115 13.225170 9.010474 10.429974 10 C 7.360134 5.139246 5.791561 4.236083 2.076466 11 C 6.299343 3.296341 5.629741 4.135080 1.343035 12 C 3.966180 2.905772 5.891892 2.415143 1.441834 13 C 3.993365 2.857066 4.868387 1.404375 2.493452 14 C 2.844227 3.065795 5.789563 2.437040 3.823111 15 C 3.753387 3.991354 5.465165 2.907492 5.033197 16 C 1.731700 4.204739 7.105279 2.957837 4.299813 17 C 1.712212 6.239971 9.476321 4.995077 5.949122 18 C 2.538591 6.273390 8.764431 4.102708 5.464255 19 C 8.172340 11.460739 12.317698 7.981814 9.425124 20 C 3.975781 7.546343 9.493902 4.777144 6.239565 21 C 4.689043 8.628732 10.861264 6.112361 7.259512 22 C 6.060377 9.844532 11.674399 6.989793 8.194679 23 C 6.749592 10.109050 11.264692 6.774059 8.244284 24 C 6.283786 9.208954 9.954437 5.600753 7.364232 25 C 4.971587 7.899454 8.997266 4.467657 6.313410 26 C 5.202647 2.364317 3.615052 2.348555 2.872236 27 C 6.351997 3.614043 2.343183 2.638606 3.661520 28 C 7.502220 4.067178 1.343407 4.019804 4.604377 29 C 7.738231 3.611850 2.346847 4.929151 4.933303 30 C 6.830048 2.344242 3.602206 4.779944 4.374158 31 C 5.527661 1.356269 4.054578 3.668433 3.340611 32 H 8.278069 6.185913 6.180728 4.913232 3.114602 33 H 6.214755 2.660765 5.870567 4.673407 2.126148 34 H 4.146270 4.754667 5.716501 0.972072 3.441631 35 H 2.843362 2.357977 6.089107 3.348225 4.013592 36 H 2.443089 7.129105 10.549785 6.052252 6.849068 37 H 4.411445 8.642897 11.384174 6.627365 7.500487 38 H 6.754417 10.701791 12.725912 8.015788 9.050648 39 H 7.106549 9.648443 9.800274 5.768630 7.685566 40 H 4.913994 7.288284 7.977643 3.592750 5.782879 41 H 6.502486 4.497863 2.584180 2.245942 3.927263 42 H 8.762179 4.498407 2.586498 5.968665 5.893130 43 H 7.264998 2.557231 4.498852 5.744074 5.027258 44 H 3.697178 2.322658 6.407231 3.345404 2.051715 45 H 3.622438 3.890766 6.706725 2.571389 2.056593 46 H 4.225124 4.805212 5.411453 2.564167 5.211194 47 H 3.539552 4.577296 6.402696 3.901769 5.932278 48 H 4.648274 3.725631 4.679554 3.268539 5.181233 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844680 6.685056 0.000000 9 N 9.800603 12.008835 7.607228 0.000000 10 C 1.318834 1.356036 6.146600 10.855177 0.000000 11 C 2.201665 1.318032 5.759857 11.721650 2.082380 12 C 2.439070 3.586825 3.289182 9.913034 3.466703 13 C 3.202044 4.418091 2.955681 9.964669 4.225429 14 C 4.645022 5.818811 2.463786 10.009259 5.716111 15 C 5.693744 6.888556 3.133560 10.287175 6.728303 16 C 4.967965 6.462351 1.301272 8.865905 6.185759 17 C 6.454821 8.095327 2.300780 7.744557 7.708646 18 C 5.732417 7.613917 1.376304 6.844106 7.037329 19 C 8.875098 11.091638 6.465481 1.159261 9.984224 20 C 6.211021 8.284319 2.455642 5.378069 7.506454 21 C 7.213145 9.245014 3.729030 4.819456 8.466433 22 C 7.956887 10.070583 4.867339 3.501111 9.165535 23 C 7.822225 10.031968 5.070937 2.586497 9.002246 24 C 6.908622 9.155176 4.228778 3.502166 8.105175 25 C 6.045259 8.245302 2.849414 4.821268 7.313432 26 C 3.632403 4.166417 4.412012 11.316105 4.266794 27 C 4.012344 4.538954 5.170774 11.532286 4.477011 28 C 4.977563 4.960439 6.513285 12.857288 5.135885 29 C 5.566592 5.072363 7.180490 13.915868 5.588339 30 C 5.295761 4.731821 6.659310 13.745454 5.415182 31 C 4.379678 4.266385 5.336995 12.507554 4.775138 32 H 2.094258 2.144530 6.876214 10.879729 1.077355 33 H 3.224549 2.146541 6.090070 12.472489 3.140075 34 H 3.485805 5.403744 1.970501 8.147480 4.730760 35 H 5.066331 5.870427 3.315025 10.915242 6.009339 36 H 7.341677 8.952948 3.340348 7.705039 8.574170 37 H 7.603990 9.498311 4.074763 5.620175 8.837411 38 H 8.823239 10.887652 5.825357 3.481972 9.999523 39 H 7.091720 9.350310 4.862271 3.484479 8.222525 40 H 5.509763 7.694822 2.492163 5.633036 6.771694 41 H 3.961300 4.908515 4.923695 10.758052 4.542998 42 H 6.478404 5.758552 8.249018 14.924075 6.355034 43 H 6.050943 5.203958 7.413689 14.634342 6.075046 44 H 3.282400 3.901275 3.764713 10.637475 4.106548 45 H 2.613189 4.194677 2.693785 8.933713 3.810652 46 H 5.622789 7.070260 2.925496 9.532109 6.709252 47 H 6.653957 7.842345 3.442643 10.483789 7.719864 48 H 5.885573 6.796036 4.133425 11.228546 6.765432 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436314 1.547783 0.000000 14 C 4.696379 2.529180 1.560433 0.000000 15 C 5.865361 3.896806 2.549785 1.529047 0.000000 16 C 5.366275 2.891889 2.504234 1.499542 2.477738 17 C 7.055566 4.643966 4.773100 3.903977 4.683668 18 C 6.702924 4.263239 4.239922 3.656831 4.326619 19 C 10.730916 8.838407 8.884829 8.882446 9.191974 20 C 7.543684 5.242805 5.251827 4.913120 5.438534 21 C 8.526980 6.306725 6.508817 6.130938 6.726410 22 C 9.481660 7.379032 7.568511 7.321340 7.830200 23 C 9.563764 7.550181 7.588021 7.508988 7.869133 24 C 8.701055 6.691071 6.546017 6.559000 6.807600 25 C 7.655390 5.490866 5.291796 5.200808 5.507405 26 C 3.285391 2.527529 1.516868 2.516051 3.004684 27 C 4.012949 3.634663 2.525448 3.555497 3.569365 28 C 4.594257 4.770253 3.793312 4.696532 4.573522 29 C 4.610223 5.105791 4.333937 5.072113 5.081780 30 C 3.982737 4.384469 3.832074 4.406080 4.702686 31 C 3.267997 3.082676 2.547075 3.133268 3.707954 32 H 3.122398 4.452602 5.121447 6.637241 7.566275 33 H 1.077265 2.825046 3.696269 4.708096 5.894005 34 H 4.693602 2.632549 1.919702 2.485204 3.015898 35 H 4.637697 2.754617 2.157689 1.089726 2.154199 36 H 7.921218 5.584548 5.822971 4.937064 5.689262 37 H 8.699811 6.482673 6.813185 6.306008 7.011213 38 H 10.306156 8.250319 8.534671 8.253746 8.806863 39 H 9.006990 7.137797 6.876273 7.026587 7.142719 40 H 7.115757 4.987072 4.558896 4.567106 4.734416 41 H 4.517751 3.892139 2.721473 3.781399 3.656758 42 H 5.433600 6.152781 5.413272 6.115518 6.038219 43 H 4.441321 5.042813 4.676274 5.094425 5.453780 44 H 2.642318 1.086435 2.182589 2.664610 4.135040 45 H 3.274050 1.087406 2.157156 2.844977 4.211320 46 H 6.178732 4.173372 2.770777 2.157402 1.088295 47 H 6.753101 4.686828 3.498804 2.163998 1.088418 48 H 5.816555 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598630 5.684846 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713987 3.015915 2.496426 3.708662 1.398727 22 C 5.964503 4.393017 3.763987 2.446815 2.417087 23 C 6.305803 5.195764 4.257615 1.427237 2.791573 24 C 5.520896 4.937781 3.753298 2.446974 2.417452 25 C 4.140233 3.760637 2.478907 3.709735 1.398107 26 C 3.835226 6.192163 5.724318 10.263400 6.737372 27 C 4.829021 7.189599 6.533414 10.541565 7.367419 28 C 6.072250 8.468128 7.877776 11.884944 8.743554 29 C 6.522443 8.910948 8.509077 12.905194 9.520547 30 C 5.828073 8.133093 7.910508 12.686975 9.048362 31 C 4.498947 6.780104 6.559996 11.430310 7.715597 32 H 7.054987 8.491480 7.722523 10.091707 8.026176 33 H 5.476292 7.188375 7.020953 11.444634 8.013711 34 H 2.477794 4.222189 3.211609 7.092534 3.809381 35 H 2.117408 4.259055 4.326421 9.774868 5.691087 36 H 3.478919 1.076091 2.207045 6.598470 2.933860 37 H 4.824922 2.719833 2.721746 4.570932 2.155494 38 H 6.851603 5.051569 4.634997 2.666802 3.396735 39 H 6.157434 5.875397 4.619372 2.667672 3.397083 40 H 3.755495 4.031171 2.676361 4.581131 2.144024 41 H 4.849686 7.105756 6.273061 9.809489 6.926041 42 H 7.579712 9.970714 9.581137 13.927787 10.589090 43 H 6.472938 8.681436 8.600562 13.558822 9.809224 44 H 3.045702 4.663167 4.600448 9.538733 5.745220 45 H 2.629413 3.927512 3.453228 7.856586 4.313509 46 H 2.745255 4.784263 4.142019 8.473434 5.015584 47 H 2.699371 4.527243 4.395813 9.380039 5.560160 48 H 3.427709 5.714057 5.375581 10.150984 6.475622 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015907 9.055264 9.003814 7.891232 6.680180 27 C 8.708975 9.622357 9.375595 8.147225 7.054304 28 C 10.085909 11.003938 10.739454 9.492774 8.420469 29 C 10.820843 11.835727 11.699295 10.512288 9.362623 30 C 10.278488 11.387194 11.411158 10.322176 9.090532 31 C 8.922167 10.050153 10.129327 9.089884 7.830305 32 H 8.945899 9.509438 9.230340 8.339570 7.699735 33 H 8.979022 10.029843 10.218246 9.385285 8.257466 34 H 5.153451 6.031262 5.848692 4.709239 3.525522 35 H 6.801676 8.063665 8.378199 7.512118 6.140203 36 H 2.910889 4.235714 5.266985 5.287551 4.292789 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290047 9.091644 8.712539 7.427738 6.432346 42 H 11.895511 12.901767 12.739629 11.533213 10.403162 43 H 10.988166 12.147126 12.256043 11.217131 9.955626 44 H 6.706060 7.876873 8.209151 7.450309 6.202405 45 H 5.305805 6.352969 6.569298 5.800846 4.634885 46 H 6.365116 7.340205 7.212992 6.060417 4.840747 47 H 6.750579 7.894998 8.042806 7.080911 5.780455 48 H 7.781867 8.869195 8.853053 7.736133 6.466566 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385749 1.380328 32 H 5.149643 5.149257 5.730226 6.281070 6.275930 33 H 3.380897 4.288194 4.715961 4.429848 3.545391 34 H 3.182046 3.591196 4.972924 5.854770 5.615180 35 H 2.708618 3.937673 4.875913 4.948124 4.036925 36 H 7.235132 8.258236 9.529975 9.937616 9.111300 37 H 8.323993 9.154079 10.513234 11.133272 10.468566 38 H 10.034910 10.648842 12.031284 12.830911 12.334186 39 H 8.109399 8.183251 9.480712 10.594532 10.544409 40 H 5.853433 6.107311 7.455461 8.452918 8.277085 41 H 2.141461 1.078118 2.141906 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896228 4.194356 5.172790 5.233388 4.260436 45 H 3.444036 4.433395 5.669207 6.124980 5.452128 46 H 3.360001 3.612944 4.718056 5.485952 5.324526 47 H 3.996494 4.612448 5.524006 5.913594 5.448411 48 H 2.664218 3.039704 3.796367 4.215543 3.950407 31 32 33 34 35 31 C 0.000000 32 H 5.733514 0.000000 33 H 2.922989 4.152120 0.000000 34 H 4.416674 5.373873 5.236170 0.000000 35 H 2.802295 7.008366 4.401457 3.493622 0.000000 36 H 7.761631 9.337849 8.024390 5.258279 5.199081 37 H 9.094280 9.389616 9.049157 5.699763 6.827046 38 H 10.982676 10.326560 10.833257 7.060548 8.936078 39 H 9.384644 8.349597 9.759178 4.970026 8.039359 40 H 7.073598 7.171846 7.730709 2.701227 5.585701 41 H 3.358152 5.069568 4.986135 3.153177 4.414159 42 H 3.376682 6.966444 5.203425 6.903962 5.945640 43 H 2.129215 6.956012 3.776888 6.532769 4.528226 44 H 2.969382 5.152374 2.546139 3.532456 2.452461 45 H 4.131318 4.677430 3.708989 2.391559 3.254593 46 H 4.352971 7.437632 6.384533 2.558640 3.053945 47 H 4.501066 8.581891 6.690653 3.844828 2.509811 48 H 3.199774 7.601580 5.768416 3.657283 2.478302 36 37 38 39 40 36 H 0.000000 37 H 2.266495 0.000000 38 H 4.687851 2.450183 0.000000 39 H 6.302268 4.943056 4.290438 0.000000 40 H 4.766383 4.285162 4.942096 2.466783 0.000000 41 H 8.179005 8.846163 10.141866 7.359682 5.433488 42 H 10.992788 12.211357 13.901703 11.576818 9.474471 43 H 9.606768 11.093476 13.060341 11.493236 9.188465 44 H 5.523682 6.714025 8.682948 7.990052 5.784126 45 H 4.824689 5.494391 7.201983 6.325359 4.279403 46 H 5.801818 6.805592 8.361145 6.284882 3.967162 47 H 5.430310 6.940081 8.820097 7.494044 5.126221 48 H 6.718575 8.074003 9.858506 7.989529 5.623289 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517984 0.000000 44 H 4.653851 6.242860 4.712682 0.000000 45 H 4.477382 7.181872 6.118685 1.767529 0.000000 46 H 3.373982 6.437824 6.188004 4.650862 4.329035 47 H 4.722753 6.817265 6.074881 4.768523 4.904855 48 H 3.317558 5.104875 4.705934 4.427622 4.775496 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390041 0.0703934 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4043204496 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3644753047 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000022 0.000007 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2386. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2398 2191. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2386. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1304 830. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000110 0.000004466 0.000001494 2 9 0.000002429 0.000003600 0.000001598 3 9 -0.000001776 -0.000001409 -0.000000806 4 8 -0.000000896 -0.000000861 -0.000000379 5 7 0.000004019 -0.000000729 0.000000288 6 7 0.000003767 -0.000003133 -0.000000624 7 7 0.000005593 -0.000002457 -0.000000070 8 7 -0.000001180 0.000000999 0.000000205 9 7 -0.000003334 -0.000006269 -0.000002742 10 6 0.000004772 -0.000003643 0.000000148 11 6 0.000004962 -0.000000360 0.000000804 12 6 0.000002379 0.000000349 0.000000587 13 6 0.000000502 0.000000549 0.000000206 14 6 -0.000000849 0.000002534 0.000000832 15 6 -0.000002968 0.000002815 0.000000407 16 6 -0.000000858 0.000002202 0.000000633 17 6 -0.000000434 0.000002758 0.000000873 18 6 -0.000000962 0.000001179 0.000000183 19 6 -0.000002713 -0.000005106 -0.000002198 20 6 -0.000001455 -0.000000421 -0.000000354 21 6 -0.000000969 -0.000000416 -0.000000338 22 6 -0.000001435 -0.000001878 -0.000000947 23 6 -0.000002450 -0.000003467 -0.000001658 24 6 -0.000002909 -0.000003576 -0.000001723 25 6 -0.000002455 -0.000002053 -0.000001110 26 6 0.000000311 0.000000968 0.000000306 27 6 -0.000000715 -0.000000372 -0.000000329 28 6 -0.000000698 -0.000000286 -0.000000091 29 6 0.000000311 0.000001291 0.000000427 30 6 0.000001353 0.000002530 0.000001020 31 6 0.000001220 0.000002235 0.000001089 32 1 0.000005194 -0.000005150 -0.000000863 33 1 0.000005394 0.000000728 0.000001276 34 1 -0.000000993 -0.000000934 -0.000000472 35 1 -0.000000024 0.000003840 0.000001276 36 1 -0.000000149 0.000003495 0.000001180 37 1 -0.000000182 0.000000810 0.000000248 38 1 -0.000001019 -0.000001853 -0.000000790 39 1 -0.000003672 -0.000004780 -0.000002282 40 1 -0.000002847 -0.000002083 -0.000001227 41 1 -0.000001619 -0.000001473 -0.000000840 42 1 0.000000266 0.000001347 0.000000489 43 1 0.000002195 0.000003637 0.000001623 44 1 0.000003096 0.000001813 0.000001194 45 1 0.000002423 0.000000031 0.000000454 46 1 -0.000003830 0.000001516 -0.000000161 47 1 -0.000003787 0.000004048 0.000000715 48 1 -0.000003118 0.000002971 0.000000449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006269 RMS 0.000002237 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 0.000000061 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= 2.36D-11 DEPred=-1.53D-11 R=-1.55D+00 Trust test=-1.55D+00 RLast= 9.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-6.48610449D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052726D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002634 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 -0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 -0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65389 -0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 -0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 -0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05306 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 -0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 -0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 -0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 -0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85596 0.00000 0.00000 -0.00000 -0.00000 1.85595 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12652 0.00000 0.00000 0.00000 0.00000 2.12652 A5 2.23828 -0.00000 0.00000 -0.00000 -0.00000 2.23828 A6 1.78433 -0.00000 0.00000 -0.00000 -0.00000 1.78433 A7 1.78512 0.00000 0.00000 0.00000 0.00000 1.78512 A8 1.95843 -0.00000 0.00000 -0.00000 -0.00000 1.95843 A9 2.01205 0.00000 0.00000 0.00000 0.00000 2.01205 A10 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A11 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A12 1.92748 -0.00000 0.00000 -0.00000 -0.00000 1.92748 A13 2.13866 -0.00000 0.00000 -0.00000 -0.00000 2.13866 A14 2.21698 0.00000 0.00000 0.00000 0.00000 2.21698 A15 1.97194 0.00000 0.00000 0.00000 0.00000 1.97194 A16 1.87898 -0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.88470 -0.00000 0.00000 0.00000 0.00000 1.88470 A18 1.93174 0.00000 0.00000 -0.00000 -0.00000 1.93174 A19 1.89592 -0.00000 0.00000 0.00000 0.00000 1.89592 A20 1.89888 0.00000 0.00000 -0.00000 -0.00000 1.89888 A21 1.91452 -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 0.000166 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.045332D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901839 8.101471 6.704198 2 9 0 -1.704618 11.027365 3.033252 3 9 0 2.317922 9.179446 -0.077776 4 8 0 1.178729 8.316895 4.486444 5 7 0 1.080400 11.284854 4.982747 6 7 0 2.362995 11.070275 5.339840 7 7 0 2.165360 13.019816 4.214707 8 7 0 -0.479053 7.325822 6.511560 9 7 0 3.573585 4.012778 12.031506 10 6 0 2.969499 12.137811 4.858339 11 6 0 0.983818 12.443675 4.310774 12 6 0 0.046633 10.313037 5.239234 13 6 0 0.063803 9.133614 4.237087 14 6 0 -1.256563 8.316968 4.394166 15 6 0 -1.258390 7.086941 3.485864 16 6 0 -1.425892 7.893475 5.822665 17 6 0 -2.170084 7.374654 8.070925 18 6 0 -0.876433 7.028209 7.795198 19 6 0 2.818873 4.523993 11.315296 20 6 0 0.069648 6.386335 8.713030 21 6 0 -0.205996 6.278585 10.080088 22 6 0 0.689036 5.667146 10.935964 23 6 0 1.889058 5.153219 10.434091 24 6 0 2.177859 5.258779 9.070998 25 6 0 1.273029 5.869939 8.223221 26 6 0 0.190200 9.631056 2.809689 27 6 0 1.219916 9.176781 1.992220 28 6 0 1.314260 9.633884 0.690919 29 6 0 0.417207 10.536744 0.151827 30 6 0 -0.612054 11.000293 0.959355 31 6 0 -0.703509 10.541401 2.257955 32 1 0 4.029052 12.287947 4.982839 33 1 0 0.047237 12.817224 3.931593 34 1 0 1.001548 7.861349 5.326687 35 1 0 -2.084776 8.971393 4.123435 36 1 0 -2.727157 7.231288 8.980369 37 1 0 -1.121337 6.686775 10.484313 38 1 0 0.469748 5.590328 11.990849 39 1 0 3.104874 4.860962 8.684492 40 1 0 1.490020 5.946597 7.168357 41 1 0 1.939323 8.473075 2.378987 42 1 0 0.526710 10.869016 -0.869538 43 1 0 -1.338834 11.711833 0.596628 44 1 0 -0.907929 10.830781 5.206136 45 1 0 0.197139 9.919334 6.241630 46 1 0 -0.406014 6.452274 3.720469 47 1 0 -2.172330 6.512835 3.626469 48 1 0 -1.194029 7.384738 2.440858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844590 0.000000 3 F 8.625724 5.410557 0.000000 4 O 4.649288 4.215698 4.782663 0.000000 5 N 5.381036 3.409275 5.618994 3.010774 0.000000 6 N 6.196269 4.676287 5.738277 3.116387 1.348558 7 N 7.487602 4.510258 5.761695 4.812977 2.185662 8 N 2.551202 5.225137 7.394480 2.798492 4.521404 9 N 9.328919 12.571096 13.225198 9.010478 10.429960 10 C 7.360153 5.139203 5.791520 4.236102 2.076466 11 C 6.299329 3.296314 5.629778 4.135113 1.343035 12 C 3.966186 2.905771 5.891891 2.415143 1.441834 13 C 3.993369 2.857066 4.868387 1.404375 2.493453 14 C 2.844226 3.065794 5.789567 2.437040 3.823109 15 C 3.753381 3.991356 5.465173 2.907490 5.033197 16 C 1.731700 4.204734 7.105284 2.957840 4.299815 17 C 1.712212 6.239961 9.476329 4.995085 5.949130 18 C 2.538590 6.273378 8.764442 4.102713 5.464256 19 C 8.172339 11.460720 12.317723 7.981817 9.425111 20 C 3.975781 7.546328 9.493918 4.777149 6.239561 21 C 4.689041 8.628712 10.861278 6.112366 7.259506 22 C 6.060376 9.844511 11.674416 6.989798 8.194669 23 C 6.749591 10.109032 11.264714 6.774063 8.244273 24 C 6.283786 9.208942 9.954463 5.600756 7.364224 25 C 4.971588 7.899444 8.997288 4.467660 6.313405 26 C 5.202648 2.364317 3.615053 2.348556 2.872227 27 C 6.352000 3.614043 2.343183 2.638608 3.661514 28 C 7.502220 4.067178 1.343407 4.019806 4.604365 29 C 7.738229 3.611850 2.346847 4.929153 4.933283 30 C 6.830044 2.344243 3.602206 4.779946 4.374135 31 C 5.527657 1.356269 4.054578 3.668434 3.340590 32 H 8.278098 6.185865 6.180660 4.913247 3.114602 33 H 6.214718 2.660753 5.870646 4.673445 2.126148 34 H 4.146279 4.754665 5.716506 0.972072 3.441642 35 H 2.843360 2.357974 6.089106 3.348224 4.013584 36 H 2.443089 7.129095 10.549793 6.052260 6.849077 37 H 4.411442 8.642874 11.384184 6.627370 7.500480 38 H 6.754415 10.701766 12.725928 8.015792 9.050637 39 H 7.106550 9.648433 9.800303 5.768632 7.685558 40 H 4.913995 7.288279 7.977668 3.592753 5.782877 41 H 6.502491 4.497863 2.584180 2.245945 3.927266 42 H 8.762177 4.498407 2.586498 5.968668 5.893109 43 H 7.264993 2.557231 4.498852 5.744075 5.027230 44 H 3.697162 2.322667 6.407241 3.345403 2.051715 45 H 3.622467 3.890772 6.706716 2.571382 2.056594 46 H 4.225119 4.805216 5.411466 2.564165 5.211199 47 H 3.539543 4.577297 6.402704 3.901768 5.932277 48 H 4.648268 3.725637 4.679561 3.268535 5.181229 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844697 6.685059 0.000000 9 N 9.800622 12.008838 7.607229 0.000000 10 C 1.318834 1.356036 6.146616 10.855202 0.000000 11 C 2.201666 1.318032 5.759849 11.721630 2.082381 12 C 2.439070 3.586824 3.289166 9.913002 3.466703 13 C 3.202031 4.418100 2.955678 9.964663 4.225426 14 C 4.645018 5.818809 2.463787 10.009263 5.716108 15 C 5.693734 6.888562 3.133571 10.287198 6.728300 16 C 4.967982 6.462352 1.301272 8.865906 6.185772 17 C 6.454862 8.095328 2.300780 7.744555 7.708676 18 C 5.732449 7.613920 1.376304 6.844106 7.037355 19 C 8.875118 11.091640 6.465482 1.159261 9.984249 20 C 6.211051 8.284322 2.455643 5.378069 7.506482 21 C 7.213179 9.245010 3.729029 4.819455 8.466461 22 C 7.956918 10.070580 4.867339 3.501110 9.165563 23 C 7.822249 10.031971 5.070938 2.586498 9.002272 24 C 6.908640 9.155186 4.228779 3.502167 8.105201 25 C 6.045280 8.245313 2.849416 4.821269 7.313458 26 C 3.632362 4.166417 4.412012 11.316106 4.266766 27 C 4.012294 4.538968 5.170781 11.532300 4.476983 28 C 4.977502 4.960442 6.513293 12.857305 5.135840 29 C 5.566527 5.072345 7.180495 13.915877 5.588279 30 C 5.295702 4.731788 6.659309 13.745452 5.415122 31 C 4.379630 4.266359 5.336992 12.507547 4.775092 32 H 2.094259 2.144530 6.876240 10.879778 1.077355 33 H 3.224549 2.146541 6.090049 12.472449 3.140075 34 H 3.485817 5.403771 1.970505 8.147482 4.730783 35 H 5.066321 5.870410 3.315025 10.915241 6.009325 36 H 7.341724 8.952949 3.340348 7.705037 8.574205 37 H 7.604029 9.498302 4.074761 5.620174 8.837439 38 H 8.823272 10.887644 5.825356 3.481971 9.999550 39 H 7.091731 9.350324 4.862273 3.484481 8.222549 40 H 5.509776 7.694840 2.492166 5.633038 6.771719 41 H 3.961262 4.908545 4.923706 10.758075 4.542988 42 H 6.478335 5.758530 8.249023 14.924087 6.354969 43 H 6.050884 5.203911 7.413686 14.634335 6.074979 44 H 3.282404 3.901270 3.764679 10.637425 4.106548 45 H 2.613201 4.194675 2.693771 8.933670 3.810658 46 H 5.622784 7.070279 2.925510 9.532139 6.709260 47 H 6.653952 7.842346 3.442656 10.483819 7.719862 48 H 5.885550 6.796039 4.133434 11.228570 6.765418 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436329 1.547783 0.000000 14 C 4.696378 2.529180 1.560433 0.000000 15 C 5.865371 3.896805 2.549785 1.529047 0.000000 16 C 5.366269 2.891886 2.504235 1.499542 2.477739 17 C 7.055551 4.643964 4.773103 3.903977 4.683668 18 C 6.702911 4.263226 4.239921 3.656831 4.326627 19 C 10.730896 8.838376 8.884823 8.882448 9.191996 20 C 7.543669 5.242784 5.251823 4.913122 5.438547 21 C 8.526955 6.306702 6.508813 6.130938 6.726422 22 C 9.481634 7.379005 7.568505 7.321340 7.830215 23 C 9.563745 7.550152 7.588015 7.508990 7.869153 24 C 8.701046 6.691044 6.546013 6.559004 6.807621 25 C 7.655383 5.490842 5.291793 5.200812 5.507425 26 C 3.285409 2.527528 1.516868 2.516052 3.004688 27 C 4.012983 3.634663 2.525448 3.555499 3.569371 28 C 4.594287 4.770251 3.793312 4.696535 4.573529 29 C 4.610236 5.105789 4.333938 5.072115 5.081788 30 C 3.982734 4.384467 3.832075 4.406081 4.702693 31 C 3.267993 3.082675 2.547075 3.133268 3.707958 32 H 3.122399 4.452602 5.121441 6.637238 7.566270 33 H 1.077265 2.825044 3.696293 4.708096 5.894021 34 H 4.693624 2.632544 1.919702 2.485206 3.015901 35 H 4.637683 2.754618 2.157689 1.089726 2.154199 36 H 7.921201 5.584548 5.822974 4.937064 5.689261 37 H 8.699779 6.482653 6.813180 6.306006 7.011220 38 H 10.306124 8.250292 8.534665 8.253745 8.806877 39 H 9.006987 7.137770 6.876269 7.026592 7.142743 40 H 7.115760 4.987051 4.558894 4.567112 4.734437 41 H 4.517794 3.892139 2.721474 3.781402 3.656762 42 H 5.433612 6.152778 5.413273 6.115521 6.038228 43 H 4.441305 5.042811 4.676275 5.094426 5.453787 44 H 2.642310 1.086435 2.182589 2.664600 4.135033 45 H 3.274044 1.087406 2.157157 2.844986 4.211325 46 H 6.178752 4.173371 2.770777 2.157402 1.088295 47 H 6.753104 4.686827 3.498804 2.163998 1.088418 48 H 5.816567 4.236165 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598629 5.684846 0.000000 20 C 3.586408 2.530903 1.466113 4.218809 0.000000 21 C 4.713986 3.015914 2.496426 3.708662 1.398727 22 C 5.964502 4.393016 3.763986 2.446815 2.417086 23 C 6.305803 5.195763 4.257615 1.427237 2.791573 24 C 5.520898 4.937781 3.753298 2.446975 2.417452 25 C 4.140235 3.760637 2.478907 3.709735 1.398107 26 C 3.835227 6.192164 5.724318 10.263400 6.737372 27 C 4.829025 7.189605 6.533421 10.541578 7.367428 28 C 6.072254 8.468132 7.877783 11.884959 8.743564 29 C 6.522445 8.910949 8.509080 12.905202 9.520551 30 C 5.828072 8.133089 7.910505 12.686971 9.048359 31 C 4.498945 6.780100 6.559991 11.430302 7.715591 32 H 7.055005 8.491525 7.722563 10.091756 8.026221 33 H 5.476273 7.188334 7.020919 11.444594 8.013674 34 H 2.477800 4.222199 3.211616 7.092536 3.809386 35 H 2.117408 4.259053 4.326419 9.774866 5.691085 36 H 3.478919 1.076091 2.207046 6.598468 2.933860 37 H 4.824919 2.719832 2.721745 4.570932 2.155494 38 H 6.851601 5.051568 4.634997 2.666802 3.396735 39 H 6.157437 5.875397 4.619373 2.667673 3.397083 40 H 3.755498 4.031171 2.676362 4.581131 2.144024 41 H 4.849693 7.105766 6.273074 9.809509 6.926057 42 H 7.579715 9.970714 9.581141 13.927797 10.589096 43 H 6.472936 8.681430 8.600556 13.558814 9.809217 44 H 3.045680 4.663140 4.600412 9.538684 5.745178 45 H 2.629424 3.927527 3.453221 7.856545 4.313486 46 H 2.745256 4.784265 4.142030 8.473463 5.015602 47 H 2.699372 4.527243 4.395823 9.380068 5.560177 48 H 3.427709 5.714057 5.375588 10.151005 6.475634 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397344 0.000000 25 C 2.408830 2.782291 2.404397 1.382375 0.000000 26 C 8.015905 9.055261 9.003813 7.891235 6.680183 27 C 8.708982 9.622366 9.375606 8.147239 7.054318 28 C 10.085916 11.003947 10.739467 9.492791 8.420484 29 C 10.820844 11.835729 11.699301 10.512299 9.362633 30 C 10.278481 11.387186 11.411155 10.322178 9.090534 31 C 8.922156 10.050143 10.129319 9.089881 7.830304 32 H 8.945949 9.509490 9.230389 8.339614 7.699776 33 H 8.978970 10.029792 10.218207 9.385261 8.257445 34 H 5.153457 6.031266 5.848694 4.709240 3.525525 35 H 6.801671 8.063661 8.378197 7.512119 6.140205 36 H 2.910889 4.235713 5.266984 5.287550 4.292788 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290062 9.091661 8.712558 7.427759 6.432366 42 H 11.895512 12.901770 12.739638 11.533227 10.403174 43 H 10.988153 12.147113 12.256035 11.217130 9.955626 44 H 6.706013 7.876824 8.209103 7.450266 6.202365 45 H 5.305783 6.352939 6.569260 5.800806 4.634851 46 H 6.365133 7.340226 7.213018 6.060445 4.840772 47 H 6.750595 7.895018 8.042832 7.080939 5.780479 48 H 7.781878 8.869210 8.853072 7.736155 6.466585 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817097 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380329 32 H 5.149605 5.149213 5.730158 6.280988 6.275853 33 H 3.380943 4.288259 4.716033 4.429910 3.545434 34 H 3.182048 3.591200 4.972928 5.854773 5.615182 35 H 2.708616 3.937671 4.875911 4.948122 4.036923 36 H 7.235133 8.258242 9.529979 9.937616 9.111296 37 H 8.323988 9.154084 10.513237 11.133268 10.468554 38 H 10.034906 10.648849 12.031291 12.830910 12.334175 39 H 8.109404 8.183267 9.480732 10.594547 10.544414 40 H 5.853440 6.107327 7.455480 8.452933 8.277092 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400768 3.862819 3.371301 2.159251 1.079847 44 H 2.896236 4.194364 5.172801 5.233400 4.260448 45 H 3.444034 4.433389 5.669200 6.124975 5.452127 46 H 3.360006 3.612953 4.718067 5.485963 5.324535 47 H 3.996496 4.612453 5.524013 5.913602 5.448416 48 H 2.664220 3.039708 3.796374 4.215553 3.950415 31 32 33 34 35 31 C 0.000000 32 H 5.733458 0.000000 33 H 2.923021 4.152120 0.000000 34 H 4.416675 5.373898 5.236191 0.000000 35 H 2.802292 7.008351 4.401443 3.493624 0.000000 36 H 7.761626 9.337901 8.024343 5.258289 5.199079 37 H 9.094267 9.389667 9.049094 5.699770 6.827039 38 H 10.982663 10.326614 10.833197 7.060553 8.936073 39 H 9.384644 8.349637 9.759164 4.970025 8.039362 40 H 7.073601 7.171881 7.730703 2.701227 5.585705 41 H 3.358152 5.069542 4.986202 3.153183 4.414158 42 H 3.376682 6.966353 5.203487 6.903965 5.945638 43 H 2.129216 6.955929 3.776914 6.532770 4.528224 44 H 2.969393 5.152375 2.546125 3.532444 2.452455 45 H 4.131319 4.677439 3.708976 2.391547 3.254608 46 H 4.352977 7.437638 6.384559 2.558644 3.053945 47 H 4.501069 8.581888 6.690658 3.844832 2.509811 48 H 3.199779 7.601559 5.768443 3.657284 2.478300 36 37 38 39 40 36 H 0.000000 37 H 2.266495 0.000000 38 H 4.687851 2.450183 0.000000 39 H 6.302267 4.943056 4.290438 0.000000 40 H 4.766382 4.285162 4.942096 2.466783 0.000000 41 H 8.179016 8.846175 10.141882 7.359704 5.433509 42 H 10.992788 12.211353 13.901703 11.576836 9.474488 43 H 9.606760 11.093459 13.060325 11.493238 9.188470 44 H 5.523656 6.713977 8.682896 7.990012 5.784092 45 H 4.824706 5.494378 7.201954 6.325316 4.279369 46 H 5.801820 6.805605 8.361166 6.284913 3.967189 47 H 5.430309 6.940091 8.820116 7.494075 5.126247 48 H 6.718574 8.074009 9.858519 7.989554 5.623310 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653857 6.242873 4.712695 0.000000 45 H 4.477373 7.181867 6.118685 1.767529 0.000000 46 H 3.373991 6.437837 6.188012 4.650854 4.329035 47 H 4.722758 6.817273 6.074886 4.768513 4.904864 48 H 3.317559 5.104885 4.705944 4.427621 4.775499 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390047 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4047310531 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3648858980 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000028 -0.000007 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2018. Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 3556 3308. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 600. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3092 1661. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000121 0.000004134 0.000001454 2 9 0.000002365 0.000003466 0.000001677 3 9 -0.000001754 -0.000001447 -0.000000787 4 8 -0.000000607 -0.000001085 -0.000000564 5 7 0.000003345 -0.000001174 0.000000411 6 7 0.000003413 -0.000002570 0.000000013 7 7 0.000006062 -0.000002118 0.000000659 8 7 -0.000001215 0.000000794 -0.000000055 9 7 -0.000003155 -0.000006354 -0.000002711 10 6 0.000004992 -0.000003607 -0.000000996 11 6 0.000005175 -0.000000963 0.000000502 12 6 0.000002549 0.000000603 0.000000602 13 6 -0.000000022 0.000000858 0.000000384 14 6 -0.000000754 0.000002584 0.000000590 15 6 -0.000003083 0.000002746 0.000000420 16 6 -0.000000574 0.000002677 0.000000779 17 6 -0.000000312 0.000003119 0.000000993 18 6 -0.000001052 0.000001078 0.000000243 19 6 -0.000003066 -0.000004965 -0.000002289 20 6 -0.000001497 -0.000000485 -0.000000484 21 6 -0.000000953 -0.000000388 -0.000000268 22 6 -0.000001395 -0.000001936 -0.000000855 23 6 -0.000002320 -0.000003532 -0.000001550 24 6 -0.000002918 -0.000003530 -0.000001729 25 6 -0.000002433 -0.000002042 -0.000001165 26 6 0.000000294 0.000000765 0.000000410 27 6 -0.000000800 -0.000000405 -0.000000187 28 6 -0.000000777 -0.000000072 -0.000000331 29 6 0.000000282 0.000001161 0.000000527 30 6 0.000001338 0.000002474 0.000001180 31 6 0.000001427 0.000002393 0.000000926 32 1 0.000005110 -0.000005185 -0.000000816 33 1 0.000005413 0.000000896 0.000001194 34 1 -0.000001041 -0.000000901 -0.000000523 35 1 0.000000002 0.000003758 0.000001313 36 1 -0.000000113 0.000003471 0.000001147 37 1 -0.000000176 0.000000793 0.000000234 38 1 -0.000001010 -0.000001862 -0.000000839 39 1 -0.000003666 -0.000004788 -0.000002287 40 1 -0.000002862 -0.000002092 -0.000001213 41 1 -0.000001528 -0.000001555 -0.000000740 42 1 0.000000276 0.000001326 0.000000520 43 1 0.000002187 0.000003630 0.000001635 44 1 0.000003262 0.000001879 0.000001192 45 1 0.000002329 -0.000000045 0.000000389 46 1 -0.000003787 0.000001488 -0.000000172 47 1 -0.000003752 0.000004067 0.000000706 48 1 -0.000003079 0.000002939 0.000000457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006354 RMS 0.000002238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000298 RMS 0.000000071 Search for a local minimum. Step number 174 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 174 DE= -1.91D-11 DEPred=-2.05D-11 R= 9.34D-01 Trust test= 9.34D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-8.80337309D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052725D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002946 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65389 R6 1.83695 -0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 -0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 -0.00000 0.00000 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2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 -0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 -0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 -0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 -0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 -0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 -0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 -0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 -0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85595 -0.00000 0.00000 0.00000 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-0.01043 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D103 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D104 3.13706 -0.00000 0.00000 0.00000 0.00000 3.13706 D105 0.02911 -0.00000 0.00000 0.00000 0.00000 0.02911 D106 -3.13400 0.00000 0.00000 0.00000 0.00000 -3.13400 D107 -3.11849 -0.00000 0.00000 -0.00000 -0.00000 -3.11849 D108 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D109 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D110 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D111 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D112 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D113 -3.13831 0.00000 0.00000 -0.00000 -0.00000 -3.13831 D114 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00169 D115 0.00455 0.00000 0.00000 0.00000 0.00000 0.00455 D116 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D117 -0.00481 -0.00000 0.00000 -0.00000 -0.00000 -0.00481 D118 3.13356 0.00000 0.00000 0.00000 0.00000 3.13356 D119 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12212 0.00000 0.00000 0.00000 0.00000 3.12212 D122 0.00185 -0.00000 0.00000 0.00000 0.00000 0.00185 D123 -0.01631 0.00000 0.00000 0.00000 0.00000 -0.01631 D124 -3.13658 -0.00000 0.00000 -0.00000 -0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.648652D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901837 8.101487 6.704211 2 9 0 -1.704636 11.027359 3.033228 3 9 0 2.317925 9.179429 -0.077765 4 8 0 1.178726 8.316926 4.486460 5 7 0 1.080391 11.284869 4.982753 6 7 0 2.362970 11.070298 5.339909 7 7 0 2.165394 13.019800 4.214699 8 7 0 -0.479054 7.325831 6.511563 9 7 0 3.573593 4.012745 12.031476 10 6 0 2.969501 12.137812 4.858393 11 6 0 0.983845 12.443667 4.310734 12 6 0 0.046610 10.313065 5.239227 13 6 0 0.063793 9.133633 4.237091 14 6 0 -1.256567 8.316977 4.394172 15 6 0 -1.258382 7.086944 3.485877 16 6 0 -1.425893 7.893488 5.822672 17 6 0 -2.170077 7.374671 8.070936 18 6 0 -0.876429 7.028219 7.795203 19 6 0 2.818879 4.523968 11.315275 20 6 0 0.069652 6.386337 8.713029 21 6 0 -0.205993 6.278571 10.080085 22 6 0 0.689040 5.667123 10.935955 23 6 0 1.889063 5.153204 10.434077 24 6 0 2.177865 5.258781 9.070985 25 6 0 1.273035 5.869949 8.223215 26 6 0 0.190192 9.631060 2.809688 27 6 0 1.219914 9.176782 1.992228 28 6 0 1.314258 9.633870 0.690922 29 6 0 0.417201 10.536717 0.151816 30 6 0 -0.612066 11.000270 0.959336 31 6 0 -0.703521 10.541393 2.257941 32 1 0 4.029049 12.287946 4.982934 33 1 0 0.047283 12.817209 3.931500 34 1 0 1.001542 7.861378 5.326701 35 1 0 -2.084785 8.971394 4.123437 36 1 0 -2.727147 7.231307 8.980382 37 1 0 -1.121335 6.686753 10.484315 38 1 0 0.469751 5.590291 11.990839 39 1 0 3.104881 4.860971 8.684475 40 1 0 1.490026 5.946620 7.168352 41 1 0 1.939324 8.473085 2.379007 42 1 0 0.526704 10.868977 -0.869552 43 1 0 -1.338850 11.711800 0.596598 44 1 0 -0.907946 10.830816 5.206105 45 1 0 0.197094 9.919370 6.241629 46 1 0 -0.406001 6.452287 3.720488 47 1 0 -2.172317 6.512831 3.626485 48 1 0 -1.194021 7.384735 2.440869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844598 0.000000 3 F 8.625721 5.410557 0.000000 4 O 4.649282 4.215697 4.782659 0.000000 5 N 5.381030 3.409301 5.619004 3.010758 0.000000 6 N 6.196236 4.676328 5.738345 3.116387 1.348558 7 N 7.487609 4.510302 5.761680 4.812940 2.185662 8 N 2.551202 5.225148 7.394468 2.798490 4.521406 9 N 9.328920 12.571116 13.225167 9.010473 10.429973 10 C 7.360134 5.139250 5.791565 4.236081 2.076466 11 C 6.299348 3.296344 5.629737 4.135075 1.343035 12 C 3.966182 2.905772 5.891893 2.415143 1.441834 13 C 3.993365 2.857066 4.868387 1.404376 2.493452 14 C 2.844227 3.065796 5.789562 2.437040 3.823111 15 C 3.753387 3.991354 5.465163 2.907493 5.033197 16 C 1.731700 4.204740 7.105278 2.957837 4.299813 17 C 1.712212 6.239973 9.476320 4.995077 5.949123 18 C 2.538591 6.273392 8.764430 4.102708 5.464256 19 C 8.172340 11.460741 12.317695 7.981813 9.425124 20 C 3.975781 7.546345 9.493901 4.777144 6.239566 21 C 4.689043 8.628737 10.861264 6.112363 7.259518 22 C 6.060378 9.844536 11.674398 6.989795 8.194684 23 C 6.749592 10.109052 11.264690 6.774059 8.244284 24 C 6.283786 9.208953 9.954433 5.600751 7.364227 25 C 4.971588 7.899453 8.997261 4.467654 6.313404 26 C 5.202648 2.364317 3.615052 2.348555 2.872237 27 C 6.351997 3.614043 2.343183 2.638605 3.661521 28 C 7.502220 4.067178 1.343407 4.019803 4.604379 29 C 7.738232 3.611850 2.346847 4.929151 4.933305 30 C 6.830049 2.344242 3.602206 4.779944 4.374161 31 C 5.527662 1.356269 4.054578 3.668433 3.340613 32 H 8.278068 6.185918 6.180735 4.913230 3.114602 33 H 6.214762 2.660766 5.870559 4.673402 2.126149 34 H 4.146270 4.754667 5.716500 0.972072 3.441629 35 H 2.843362 2.357978 6.089107 3.348225 4.013593 36 H 2.443089 7.129107 10.549784 6.052251 6.849069 37 H 4.411445 8.642904 11.384177 6.627369 7.500498 38 H 6.754417 10.701797 12.725913 8.015790 9.050656 39 H 7.106550 9.648440 9.800267 5.768625 7.685557 40 H 4.913994 7.288280 7.977636 3.592743 5.782867 41 H 6.502485 4.497862 2.584180 2.245941 3.927262 42 H 8.762179 4.498407 2.586498 5.968665 5.893133 43 H 7.265000 2.557231 4.498852 5.744074 5.027261 44 H 3.697182 2.322657 6.407230 3.345405 2.051716 45 H 3.622437 3.890765 6.706726 2.571390 2.056592 46 H 4.225123 4.805212 5.411451 2.564166 5.211193 47 H 3.539551 4.577296 6.402694 3.901769 5.932278 48 H 4.648274 3.725631 4.679552 3.268540 5.181233 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844677 6.685055 0.000000 9 N 9.800598 12.008832 7.607228 0.000000 10 C 1.318834 1.356036 6.146597 10.855172 0.000000 11 C 2.201665 1.318032 5.759858 11.721651 2.082380 12 C 2.439069 3.586825 3.289183 9.913036 3.466703 13 C 3.202045 4.418090 2.955681 9.964669 4.225429 14 C 4.645023 5.818811 2.463786 10.009259 5.716111 15 C 5.693745 6.888555 3.133559 10.287173 6.728303 16 C 4.967963 6.462351 1.301272 8.865905 6.185758 17 C 6.454818 8.095329 2.300780 7.744557 7.708645 18 C 5.732414 7.613917 1.376304 6.844106 7.037327 19 C 8.875093 11.091635 6.465481 1.159261 9.984219 20 C 6.211017 8.284319 2.455642 5.378069 7.506451 21 C 7.213147 9.245020 3.729030 4.819456 8.466436 22 C 7.956888 10.070589 4.867340 3.501111 9.165537 23 C 7.822221 10.031967 5.070937 2.586497 9.002242 24 C 6.908613 9.155167 4.228777 3.502166 8.105165 25 C 6.045249 8.245294 2.849414 4.821268 7.313421 26 C 3.632408 4.166417 4.412011 11.316105 4.266796 27 C 4.012349 4.538952 5.170773 11.532284 4.477013 28 C 4.977570 4.960439 6.513284 12.857286 5.135890 29 C 5.566600 5.072365 7.180490 13.915866 5.588345 30 C 5.295768 4.731825 6.659310 13.745454 5.415188 31 C 4.379684 4.266388 5.336996 12.507555 4.775143 32 H 2.094258 2.144530 6.876211 10.879721 1.077355 33 H 3.224549 2.146541 6.090072 12.472491 3.140075 34 H 3.485804 5.403741 1.970500 8.147479 4.730757 35 H 5.066332 5.870429 3.315026 10.915242 6.009340 36 H 7.341674 8.952951 3.340348 7.705040 8.574169 37 H 7.603996 9.498324 4.074764 5.620175 8.837420 38 H 8.823243 10.887661 5.825358 3.481973 9.999528 39 H 7.091706 9.350296 4.862270 3.484479 8.222509 40 H 5.509747 7.694808 2.492162 5.633036 6.771678 41 H 3.961305 4.908512 4.923694 10.758049 4.542999 42 H 6.478412 5.758555 8.249018 14.924074 6.355042 43 H 6.050950 5.203964 7.413689 14.634342 6.075053 44 H 3.282400 3.901276 3.764716 10.637480 4.106549 45 H 2.613188 4.194677 2.693786 8.933716 3.810652 46 H 5.622789 7.070257 2.925495 9.532106 6.709250 47 H 6.653958 7.842345 3.442642 10.483786 7.719864 48 H 5.885575 6.796035 4.133425 11.228544 6.765433 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436312 1.547783 0.000000 14 C 4.696379 2.529180 1.560432 0.000000 15 C 5.865360 3.896806 2.549785 1.529047 0.000000 16 C 5.366276 2.891889 2.504234 1.499542 2.477738 17 C 7.055570 4.643968 4.773101 3.903977 4.683667 18 C 6.702926 4.263242 4.239923 3.656831 4.326618 19 C 10.730917 8.838409 8.884829 8.882445 9.191973 20 C 7.543686 5.242807 5.251827 4.913120 5.438532 21 C 8.526989 6.306731 6.508820 6.130939 6.726408 22 C 9.481667 7.379038 7.568514 7.321341 7.830197 23 C 9.563765 7.550184 7.588021 7.508988 7.869132 24 C 8.701050 6.691069 6.546015 6.558999 6.807599 25 C 7.655384 5.490863 5.291794 5.200807 5.507405 26 C 3.285389 2.527529 1.516868 2.516051 3.004684 27 C 4.012945 3.634664 2.525448 3.555496 3.569364 28 C 4.594254 4.770253 3.793312 4.696532 4.573520 29 C 4.610221 5.105791 4.333937 5.072112 5.081778 30 C 3.982737 4.384469 3.832074 4.406079 4.702686 31 C 3.267997 3.082676 2.547075 3.133268 3.707953 32 H 3.122398 4.452602 5.121448 6.637241 7.566275 33 H 1.077265 2.825046 3.696267 4.708096 5.894003 34 H 4.693599 2.632549 1.919702 2.485203 3.015897 35 H 4.637699 2.754617 2.157689 1.089726 2.154199 36 H 7.921223 5.584550 5.822971 4.937064 5.689261 37 H 8.699825 6.482684 6.813190 6.306010 7.011210 38 H 10.306167 8.250328 8.534675 8.253747 8.806860 39 H 9.006980 7.137793 6.876270 7.026586 7.142719 40 H 7.115745 4.987065 4.558891 4.567104 4.734417 41 H 4.517746 3.892139 2.721473 3.781398 3.656756 42 H 5.433598 6.152781 5.413272 6.115517 6.038218 43 H 4.441322 5.042813 4.676274 5.094425 5.453779 44 H 2.642319 1.086435 2.182589 2.664612 4.135041 45 H 3.274051 1.087406 2.157156 2.844976 4.211320 46 H 6.178729 4.173372 2.770777 2.157402 1.088295 47 H 6.753101 4.686828 3.498804 2.163998 1.088418 48 H 5.816553 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598630 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713988 3.015915 2.496426 3.708662 1.398727 22 C 5.964503 4.393017 3.763987 2.446815 2.417087 23 C 6.305803 5.195765 4.257615 1.427237 2.791573 24 C 5.520896 4.937782 3.753298 2.446974 2.417452 25 C 4.140233 3.760638 2.478907 3.709735 1.398107 26 C 3.835226 6.192163 5.724318 10.263400 6.737372 27 C 4.829020 7.189599 6.533413 10.541563 7.367418 28 C 6.072250 8.468127 7.877775 11.884942 8.743553 29 C 6.522442 8.910948 8.509077 12.905193 9.520546 30 C 5.828073 8.133094 7.910509 12.686975 9.048363 31 C 4.498947 6.780105 6.559997 11.430310 7.715598 32 H 7.054985 8.491477 7.722519 10.091700 8.026171 33 H 5.476294 7.188382 7.020958 11.444637 8.013715 34 H 2.477793 4.222189 3.211609 7.092533 3.809381 35 H 2.117409 4.259055 4.326421 9.774868 5.691087 36 H 3.478919 1.076091 2.207046 6.598471 2.933861 37 H 4.824923 2.719833 2.721746 4.570932 2.155494 38 H 6.851603 5.051568 4.634997 2.666802 3.396735 39 H 6.157434 5.875398 4.619372 2.667672 3.397083 40 H 3.755494 4.031172 2.676362 4.581131 2.144024 41 H 4.849685 7.105754 6.273060 9.809486 6.926039 42 H 7.579712 9.970714 9.581137 13.927786 10.589090 43 H 6.472939 8.681438 8.600563 13.558823 9.809225 44 H 3.045705 4.663172 4.600453 9.538738 5.745225 45 H 2.629412 3.927512 3.453230 7.856589 4.313512 46 H 2.745254 4.784262 4.142017 8.473432 5.015582 47 H 2.699371 4.527242 4.395811 9.380037 5.560158 48 H 3.427709 5.714057 5.375580 10.150982 6.475620 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015910 9.055266 9.003814 7.891230 6.680177 27 C 8.708976 9.622358 9.375593 8.147221 7.054301 28 C 10.085910 11.003939 10.739453 9.492770 8.420465 29 C 10.820845 11.835729 11.699294 10.512284 9.362620 30 C 10.278492 11.387196 11.411158 10.322173 9.090529 31 C 8.922170 10.050157 10.129327 9.089882 7.830303 32 H 8.945899 9.509438 9.230333 8.339557 7.699722 33 H 8.979033 10.029853 10.218250 9.385282 8.257463 34 H 5.153453 6.031263 5.848691 4.709237 3.525519 35 H 6.801677 8.063666 8.378199 7.512118 6.140203 36 H 2.910889 4.235713 5.266986 5.287552 4.292791 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398984 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290047 9.091644 8.712536 7.427734 6.432342 42 H 11.895513 12.901769 12.739628 11.533210 10.403158 43 H 10.988170 12.147130 12.256044 11.217129 9.955624 44 H 6.706069 7.876882 8.209156 7.450309 6.202405 45 H 5.305812 6.352976 6.569301 5.800845 4.634883 46 H 6.365113 7.340201 7.212989 6.060416 4.840746 47 H 6.750575 7.894994 8.042804 7.080911 5.780456 48 H 7.781865 8.869193 8.853051 7.736132 6.466565 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385749 1.380328 32 H 5.149647 5.149262 5.730233 6.281079 6.275938 33 H 3.380892 4.288187 4.715954 4.429841 3.545387 34 H 3.182046 3.591195 4.972924 5.854770 5.615180 35 H 2.708618 3.937672 4.875913 4.948124 4.036926 36 H 7.235132 8.258235 9.529974 9.937617 9.111302 37 H 8.323998 9.154083 10.513238 11.133277 10.468572 38 H 10.034914 10.648844 12.031286 12.830914 12.334190 39 H 8.109395 8.183245 9.480706 10.594526 10.544404 40 H 5.853428 6.107304 7.455455 8.452912 8.277079 41 H 2.141461 1.078118 2.141906 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896227 4.194355 5.172789 5.233387 4.260434 45 H 3.444036 4.433396 5.669207 6.124980 5.452128 46 H 3.360000 3.612942 4.718054 5.485950 5.324525 47 H 3.996493 4.612446 5.524004 5.913593 5.448410 48 H 2.664217 3.039703 3.796366 4.215541 3.950406 31 32 33 34 35 31 C 0.000000 32 H 5.733520 0.000000 33 H 2.922985 4.152119 0.000000 34 H 4.416674 5.373870 5.236168 0.000000 35 H 2.802296 7.008368 4.401460 3.493622 0.000000 36 H 7.761633 9.337846 8.024398 5.258279 5.199081 37 H 9.094287 9.389623 9.049174 5.699766 6.827049 38 H 10.982681 10.326564 10.833271 7.060550 8.936080 39 H 9.384639 8.349578 9.759170 4.970022 8.039358 40 H 7.073593 7.171827 7.730699 2.701221 5.585699 41 H 3.358152 5.069571 4.986127 3.153176 4.414158 42 H 3.376682 6.966455 5.203418 6.903961 5.945640 43 H 2.129215 6.956021 3.776886 6.532768 4.528227 44 H 2.969381 5.152374 2.546141 3.532457 2.452462 45 H 4.131318 4.677429 3.708990 2.391560 3.254592 46 H 4.352970 7.437631 6.384530 2.558639 3.053945 47 H 4.501065 8.581891 6.690653 3.844827 2.509811 48 H 3.199773 7.601581 5.768414 3.657283 2.478302 36 37 38 39 40 36 H 0.000000 37 H 2.266492 0.000000 38 H 4.687851 2.450183 0.000000 39 H 6.302270 4.943056 4.290438 0.000000 40 H 4.766385 4.285162 4.942096 2.466783 0.000000 41 H 8.179004 8.846165 10.141867 7.359675 5.433481 42 H 10.992788 12.211361 13.901706 11.576812 9.474465 43 H 9.606769 11.093483 13.060346 11.493231 9.188460 44 H 5.523687 6.714038 8.682959 7.990050 5.784121 45 H 4.824690 5.494402 7.201992 6.325356 4.279396 46 H 5.801817 6.805589 8.361141 6.284882 3.967163 47 H 5.430309 6.940075 8.820092 7.494046 5.126224 48 H 6.718575 8.074001 9.858504 7.989528 5.623289 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517984 0.000000 44 H 4.653851 6.242859 4.712681 0.000000 45 H 4.477382 7.181873 6.118685 1.767529 0.000000 46 H 3.373980 6.437822 6.188003 4.650863 4.329035 47 H 4.722752 6.817263 6.074880 4.768525 4.904854 48 H 3.317557 5.104873 4.705933 4.427623 4.775495 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390040 0.0703934 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4042684870 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3644233431 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000035 0.000006 -0.000005 Rot= 1.000000 -0.000000 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1854. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2985 2932. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 928. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 2904 2704. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000149 0.000004526 0.000001490 2 9 0.000002438 0.000003606 0.000001579 3 9 -0.000001774 -0.000001405 -0.000000810 4 8 -0.000000961 -0.000000820 -0.000000355 5 7 0.000004126 -0.000000680 0.000000266 6 7 0.000003797 -0.000003226 -0.000000767 7 7 0.000005563 -0.000002524 -0.000000252 8 7 -0.000001173 0.000001002 0.000000262 9 7 -0.000003340 -0.000006273 -0.000002730 10 6 0.000004744 -0.000003620 0.000000392 11 6 0.000004910 -0.000000243 0.000000915 12 6 0.000002355 0.000000320 0.000000592 13 6 0.000000620 0.000000521 0.000000183 14 6 -0.000000890 0.000002507 0.000000870 15 6 -0.000002947 0.000002810 0.000000396 16 6 -0.000000919 0.000002152 0.000000594 17 6 -0.000000433 0.000002685 0.000000847 18 6 -0.000000949 0.000001213 0.000000179 19 6 -0.000002694 -0.000005105 -0.000002207 20 6 -0.000001445 -0.000000403 -0.000000339 21 6 -0.000000969 -0.000000419 -0.000000350 22 6 -0.000001413 -0.000001873 -0.000000948 23 6 -0.000002478 -0.000003453 -0.000001678 24 6 -0.000002905 -0.000003597 -0.000001712 25 6 -0.000002462 -0.000002054 -0.000001095 26 6 0.000000291 0.000001014 0.000000281 27 6 -0.000000715 -0.000000354 -0.000000358 28 6 -0.000000680 -0.000000320 -0.000000049 29 6 0.000000293 0.000001315 0.000000421 30 6 0.000001361 0.000002531 0.000000994 31 6 0.000001220 0.000002204 0.000001127 32 1 0.000005203 -0.000005147 -0.000000874 33 1 0.000005380 0.000000690 0.000001274 34 1 -0.000000978 -0.000000941 -0.000000457 35 1 -0.000000020 0.000003853 0.000001274 36 1 -0.000000154 0.000003496 0.000001180 37 1 -0.000000183 0.000000823 0.000000250 38 1 -0.000001017 -0.000001848 -0.000000791 39 1 -0.000003682 -0.000004782 -0.000002280 40 1 -0.000002852 -0.000002087 -0.000001228 41 1 -0.000001626 -0.000001467 -0.000000856 42 1 0.000000264 0.000001351 0.000000485 43 1 0.000002197 0.000003637 0.000001619 44 1 0.000003088 0.000001796 0.000001196 45 1 0.000002428 0.000000050 0.000000461 46 1 -0.000003844 0.000001519 -0.000000162 47 1 -0.000003795 0.000004041 0.000000714 48 1 -0.000003128 0.000002979 0.000000458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006273 RMS 0.000002239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000331 RMS 0.000000081 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= 2.55D-11 DEPred=-2.65D-11 R=-9.61D-01 Trust test=-9.61D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-1.20254072D-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= 2.11052726D-03 Quartic linear search produced a step of -0.74468. Iteration 1 RMS(Cart)= 0.00002436 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 -0.00000 0.00000 -0.00000 3.27244 R2 3.23561 -0.00000 -0.00000 0.00000 0.00000 3.23561 R3 2.56298 -0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 -0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65389 -0.00000 -0.00000 0.00000 -0.00000 2.65388 R6 1.83695 0.00000 -0.00000 0.00000 -0.00000 1.83695 R7 2.54841 0.00000 -0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 -0.00000 -0.00000 0.00000 0.00000 2.53797 R9 2.72467 0.00000 0.00000 -0.00000 0.00000 2.72467 R10 2.49224 -0.00000 -0.00000 0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 -0.00000 0.00000 2.56254 R12 2.49072 -0.00000 -0.00000 0.00000 0.00000 2.49072 R13 2.45905 0.00000 0.00000 -0.00000 0.00000 2.45905 R14 2.60084 -0.00000 -0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 -0.00000 -0.00000 0.00000 -0.00000 2.19069 R16 2.03591 0.00000 0.00000 -0.00000 0.00000 2.03591 R17 2.03574 -0.00000 -0.00000 0.00000 -0.00000 2.03574 R18 2.92489 -0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05306 0.00000 0.00000 -0.00000 0.00000 2.05307 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 -0.00000 0.00000 2.94879 R22 2.86647 0.00000 0.00000 -0.00000 0.00000 2.86647 R23 2.88948 -0.00000 -0.00000 0.00000 -0.00000 2.88948 R24 2.83372 0.00000 -0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 0.00000 0.00000 -0.00000 0.00000 2.05928 R26 2.05658 -0.00000 -0.00000 0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 0.00000 0.00000 -0.00000 0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 0.00000 0.00000 -0.00000 0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 0.00000 0.00000 -0.00000 0.00000 2.69709 R33 2.64321 -0.00000 -0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 -0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 -0.00000 -0.00000 0.00000 0.00000 2.60992 R36 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 -0.00000 -0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 0.00000 0.00000 -0.00000 0.00000 2.04123 R39 2.64060 -0.00000 -0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 0.00000 0.00000 -0.00000 0.00000 2.62865 R44 2.62655 0.00000 -0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 -0.00000 -0.00000 0.00000 -0.00000 2.61249 R46 2.03735 -0.00000 -0.00000 0.00000 -0.00000 2.03735 R47 2.61198 0.00000 0.00000 -0.00000 0.00000 2.61198 R48 2.62281 -0.00000 -0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 0.00000 0.00000 -0.00000 0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85596 0.00000 -0.00000 -0.00000 -0.00000 1.85595 A3 1.91577 0.00000 0.00000 -0.00000 0.00000 1.91577 A4 2.12652 0.00000 0.00000 -0.00000 0.00000 2.12652 A5 2.23828 -0.00000 -0.00000 0.00000 -0.00000 2.23828 A6 1.78433 -0.00000 -0.00000 0.00000 -0.00000 1.78433 A7 1.78512 0.00000 0.00000 -0.00000 0.00000 1.78512 A8 1.95843 -0.00000 -0.00000 0.00000 -0.00000 1.95843 A9 2.01205 0.00000 0.00000 -0.00000 0.00000 2.01205 A10 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A11 2.15007 -0.00000 -0.00000 0.00000 -0.00000 2.15007 A12 1.92748 -0.00000 -0.00000 0.00000 -0.00000 1.92748 A13 2.13866 -0.00000 -0.00000 0.00000 -0.00000 2.13866 A14 2.21698 0.00000 0.00000 -0.00000 0.00000 2.21698 A15 1.97194 0.00000 0.00000 -0.00000 0.00000 1.97194 A16 1.87898 -0.00000 -0.00000 -0.00000 -0.00000 1.87898 A17 1.88470 -0.00000 0.00000 0.00000 0.00000 1.88470 A18 1.93174 0.00000 -0.00000 -0.00000 -0.00000 1.93174 A19 1.89592 -0.00000 0.00000 0.00000 0.00000 1.89592 A20 1.89888 0.00000 -0.00000 -0.00000 -0.00000 1.89888 A21 1.91452 -0.00000 0.00000 0.00000 0.00000 1.91452 A22 1.92787 0.00000 -0.00000 -0.00000 -0.00000 1.92787 A23 1.86674 0.00000 0.00000 -0.00000 0.00000 1.86674 A24 1.90099 -0.00000 -0.00000 0.00000 -0.00000 1.90099 A25 1.93940 0.00000 -0.00000 -0.00000 -0.00000 1.93940 A26 1.91438 0.00000 0.00000 0.00000 0.00000 1.91438 A27 1.94144 -0.00000 -0.00000 0.00000 -0.00000 1.94144 A28 1.91691 0.00000 0.00000 -0.00000 0.00000 1.91691 A29 1.87947 -0.00000 -0.00000 0.00000 -0.00000 1.87947 A30 1.91619 0.00000 0.00000 -0.00000 0.00000 1.91619 A31 1.91199 0.00000 -0.00000 0.00000 -0.00000 1.91199 A32 1.89700 -0.00000 -0.00000 0.00000 -0.00000 1.89700 A33 1.91786 0.00000 0.00000 -0.00000 0.00000 1.91786 A34 1.92685 -0.00000 0.00000 0.00000 0.00000 1.92685 A35 1.92851 -0.00000 -0.00000 -0.00000 -0.00000 1.92851 A36 1.89886 -0.00000 -0.00000 0.00000 -0.00000 1.89886 A37 1.89673 0.00000 0.00000 -0.00000 0.00000 1.89673 A38 1.89439 0.00000 -0.00000 -0.00000 -0.00000 1.89439 A39 1.98566 -0.00000 0.00000 -0.00000 -0.00000 1.98566 A40 2.14989 -0.00000 -0.00000 0.00000 -0.00000 2.14989 A41 2.14761 0.00000 0.00000 -0.00000 0.00000 2.14761 A42 1.92937 -0.00000 -0.00000 -0.00000 -0.00000 1.92937 A43 2.10588 -0.00000 0.00000 0.00000 0.00000 2.10589 A44 2.24779 0.00000 0.00000 -0.00000 -0.00000 2.24779 A45 1.98937 0.00000 0.00000 0.00000 0.00000 1.98937 A46 2.08545 0.00000 0.00000 -0.00000 0.00000 2.08545 A47 2.20833 -0.00000 -0.00000 0.00000 -0.00000 2.20833 A48 2.11579 -0.00000 -0.00000 0.00000 -0.00000 2.11579 A49 2.09186 0.00000 0.00000 -0.00000 0.00000 2.09186 A50 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 A51 2.10838 -0.00000 -0.00000 -0.00000 -0.00000 2.10838 A52 2.09833 0.00000 -0.00000 -0.00000 -0.00000 2.09833 A53 2.07639 0.00000 0.00000 0.00000 0.00000 2.07639 A54 2.09019 0.00000 -0.00000 -0.00000 -0.00000 2.09019 A55 2.10031 -0.00000 0.00000 0.00000 0.00000 2.10031 A56 2.09266 0.00000 0.00000 -0.00000 -0.00000 2.09266 A57 2.09374 -0.00000 -0.00000 0.00000 -0.00000 2.09374 A58 2.09549 0.00000 0.00000 -0.00000 0.00000 2.09549 A59 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A60 2.09020 -0.00000 -0.00000 -0.00000 -0.00000 2.09020 A61 2.09272 0.00000 0.00000 -0.00000 0.00000 2.09272 A62 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A63 2.10810 0.00000 -0.00000 -0.00000 -0.00000 2.10810 A64 2.08179 0.00000 -0.00000 -0.00000 -0.00000 2.08179 A65 2.09327 -0.00000 0.00000 0.00000 0.00000 2.09327 A66 2.10319 -0.00000 0.00000 0.00000 0.00000 2.10319 A67 2.13501 0.00000 -0.00000 -0.00000 -0.00000 2.13501 A68 2.04497 -0.00000 -0.00000 0.00000 0.00000 2.04497 A69 2.08945 0.00000 0.00000 -0.00000 0.00000 2.08945 A70 2.09013 -0.00000 0.00000 0.00000 0.00000 2.09013 A71 2.10361 -0.00000 -0.00000 0.00000 -0.00000 2.10361 A72 2.06888 0.00000 0.00000 -0.00000 0.00000 2.06888 A73 2.07449 -0.00000 -0.00000 0.00000 -0.00000 2.07449 A74 2.13982 0.00000 0.00000 -0.00000 0.00000 2.13982 A75 2.06295 -0.00000 -0.00000 0.00000 -0.00000 2.06295 A76 2.09924 0.00000 0.00000 -0.00000 0.00000 2.09924 A77 2.12099 0.00000 -0.00000 -0.00000 -0.00000 2.12099 A78 2.07770 0.00000 0.00000 -0.00000 0.00000 2.07770 A79 2.12204 -0.00000 -0.00000 0.00000 -0.00000 2.12204 A80 2.08344 -0.00000 -0.00000 0.00000 -0.00000 2.08344 A81 2.07417 0.00000 0.00000 -0.00000 0.00000 2.07417 A82 2.05734 -0.00000 -0.00000 0.00000 0.00000 2.05734 A83 2.15148 -0.00000 -0.00000 -0.00000 -0.00000 2.15148 A84 3.14103 -0.00000 -0.00000 0.00000 -0.00000 3.14103 A85 3.14189 0.00000 0.00000 -0.00000 0.00000 3.14189 D1 0.00037 -0.00000 -0.00000 0.00000 -0.00000 0.00037 D2 3.13329 0.00000 0.00000 -0.00000 0.00000 3.13329 D3 0.00538 0.00000 0.00000 -0.00000 0.00000 0.00539 D4 -3.11981 -0.00000 -0.00000 0.00000 0.00000 -3.11981 D5 1.23306 -0.00000 -0.00001 -0.00000 -0.00001 1.23305 D6 -0.86259 0.00000 -0.00001 -0.00000 -0.00001 -0.86260 D7 -2.94505 -0.00000 -0.00001 -0.00000 -0.00001 -2.94506 D8 0.00640 0.00000 0.00000 -0.00000 0.00000 0.00640 D9 3.07634 0.00000 0.00000 -0.00000 0.00000 3.07635 D10 -0.00823 0.00000 0.00000 -0.00000 0.00000 -0.00823 D11 -3.13780 -0.00000 -0.00000 -0.00000 -0.00000 -3.13780 D12 -3.07232 0.00000 -0.00000 -0.00000 -0.00000 -3.07232 D13 0.08130 -0.00000 -0.00001 -0.00000 -0.00001 0.08129 D14 -1.35649 0.00000 0.00002 0.00001 0.00003 -1.35646 D15 2.78831 0.00000 0.00003 0.00001 0.00003 2.78834 D16 0.74078 0.00000 0.00003 0.00001 0.00003 0.74081 D17 1.69922 0.00000 0.00003 0.00001 0.00003 1.69925 D18 -0.43916 0.00000 0.00003 0.00001 0.00004 -0.43913 D19 -2.48669 0.00000 0.00003 0.00001 0.00004 -2.48666 D20 -0.00274 -0.00000 -0.00001 0.00000 -0.00000 -0.00274 D21 3.13065 0.00000 0.00000 -0.00000 0.00000 3.13065 D22 -0.00196 0.00000 0.00001 -0.00000 0.00000 -0.00196 D23 -3.13520 -0.00000 -0.00000 0.00000 -0.00000 -3.13520 D24 0.00601 -0.00000 -0.00000 0.00000 -0.00000 0.00601 D25 3.13490 -0.00000 0.00000 0.00000 0.00000 3.13490 D26 -0.00604 0.00000 0.00000 -0.00000 0.00000 -0.00604 D27 -3.13897 -0.00000 -0.00000 0.00000 -0.00000 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-0.00000 0.00534 D101 3.13375 0.00000 0.00000 0.00000 0.00000 3.13375 D102 -0.01043 0.00000 0.00000 0.00000 0.00000 -0.01043 D103 -0.00195 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D104 3.13706 0.00000 -0.00000 -0.00000 -0.00000 3.13706 D105 0.02911 0.00000 -0.00000 -0.00000 -0.00000 0.02911 D106 -3.13400 -0.00000 -0.00000 0.00000 -0.00000 -3.13400 D107 -3.11849 0.00000 0.00000 -0.00000 0.00000 -3.11849 D108 0.00158 -0.00000 -0.00000 0.00000 0.00000 0.00158 D109 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D110 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D111 0.00276 -0.00000 -0.00000 0.00000 0.00000 0.00276 D112 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D113 -3.13831 -0.00000 0.00000 0.00000 0.00000 -3.13831 D114 -0.00169 0.00000 0.00000 -0.00000 0.00000 -0.00169 D115 0.00455 -0.00000 -0.00000 0.00000 -0.00000 0.00455 D116 3.14117 -0.00000 -0.00000 0.00000 -0.00000 3.14117 D117 -0.00481 0.00000 0.00000 -0.00000 0.00000 -0.00481 D118 3.13356 -0.00000 -0.00000 -0.00000 -0.00000 3.13355 D119 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D120 -0.00300 -0.00000 -0.00000 0.00000 -0.00000 -0.00300 D121 3.12212 -0.00000 -0.00000 0.00000 -0.00000 3.12212 D122 0.00185 0.00000 -0.00000 -0.00000 -0.00000 0.00185 D123 -0.01631 -0.00000 -0.00000 0.00000 -0.00000 -0.01631 D124 -3.13658 0.00000 0.00000 -0.00000 0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.008801D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901841 8.101469 6.704200 2 9 0 -1.704621 11.027363 3.033246 3 9 0 2.317927 9.179441 -0.077769 4 8 0 1.178728 8.316902 4.486450 5 7 0 1.080396 11.284860 4.982746 6 7 0 2.362989 11.070283 5.339848 7 7 0 2.165363 13.019817 4.214704 8 7 0 -0.479053 7.325827 6.511562 9 7 0 3.573587 4.012767 12.031496 10 6 0 2.969498 12.137814 4.858343 11 6 0 0.983820 12.443678 4.310766 12 6 0 0.046627 10.313046 5.239233 13 6 0 0.063801 9.133619 4.237090 14 6 0 -1.256564 8.316972 4.394169 15 6 0 -1.258389 7.086943 3.485868 16 6 0 -1.425893 7.893479 5.822667 17 6 0 -2.170084 7.374655 8.070928 18 6 0 -0.876432 7.028211 7.795200 19 6 0 2.818875 4.523984 11.315290 20 6 0 0.069649 6.386335 8.713030 21 6 0 -0.205994 6.278584 10.080088 22 6 0 0.689039 5.667143 10.935962 23 6 0 1.889059 5.153213 10.434087 24 6 0 2.177858 5.258775 9.070994 25 6 0 1.273028 5.869938 8.223218 26 6 0 0.190200 9.631056 2.809690 27 6 0 1.219918 9.176781 1.992225 28 6 0 1.314263 9.633880 0.690923 29 6 0 0.417209 10.536736 0.151826 30 6 0 -0.612054 11.000286 0.959351 31 6 0 -0.703509 10.541399 2.257953 32 1 0 4.029050 12.287948 4.982848 33 1 0 0.047242 12.817226 3.931578 34 1 0 1.001546 7.861357 5.326694 35 1 0 -2.084778 8.971395 4.123437 36 1 0 -2.727156 7.231286 8.980371 37 1 0 -1.121333 6.686775 10.484315 38 1 0 0.469752 5.590323 11.990847 39 1 0 3.104872 4.860957 8.684485 40 1 0 1.490018 5.946597 7.168354 41 1 0 1.939325 8.473077 2.378996 42 1 0 0.526713 10.869004 -0.869540 43 1 0 -1.338835 11.711824 0.596620 44 1 0 -0.907934 10.830790 5.206128 45 1 0 0.197129 9.919346 6.241630 46 1 0 -0.406012 6.452279 3.720474 47 1 0 -2.172328 6.512835 3.626474 48 1 0 -1.194028 7.384738 2.440861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844595 0.000000 3 F 8.625724 5.410557 0.000000 4 O 4.649287 4.215697 4.782661 0.000000 5 N 5.381040 3.409278 5.618994 3.010773 0.000000 6 N 6.196268 4.676292 5.738283 3.116387 1.348558 7 N 7.487610 4.510266 5.761692 4.812972 2.185662 8 N 2.551202 5.225139 7.394476 2.798490 4.521405 9 N 9.328919 12.571100 13.225184 9.010474 10.429967 10 C 7.360156 5.139209 5.791521 4.236098 2.076466 11 C 6.299338 3.296320 5.629772 4.135109 1.343035 12 C 3.966191 2.905770 5.891890 2.415144 1.441834 13 C 3.993370 2.857065 4.868387 1.404375 2.493453 14 C 2.844226 3.065793 5.789566 2.437040 3.823110 15 C 3.753380 3.991354 5.465171 2.907491 5.033197 16 C 1.731700 4.204735 7.105282 2.957839 4.299816 17 C 1.712212 6.239966 9.476326 4.995082 5.949133 18 C 2.538591 6.273382 8.764437 4.102710 5.464260 19 C 8.172339 11.460724 12.317712 7.981814 9.425118 20 C 3.975781 7.546332 9.493911 4.777146 6.239565 21 C 4.689042 8.628718 10.861271 6.112362 7.259510 22 C 6.060377 9.844516 11.674408 6.989794 8.194674 23 C 6.749591 10.109037 11.264704 6.774059 8.244279 24 C 6.283786 9.208944 9.954452 5.600754 7.364230 25 C 4.971587 7.899446 8.997279 4.467658 6.313410 26 C 5.202649 2.364317 3.615052 2.348555 2.872227 27 C 6.352000 3.614043 2.343183 2.638607 3.661514 28 C 7.502222 4.067178 1.343407 4.019805 4.604366 29 C 7.738232 3.611850 2.346847 4.929152 4.933285 30 C 6.830048 2.344243 3.602206 4.779945 4.374137 31 C 5.527661 1.356269 4.054578 3.668433 3.340592 32 H 8.278098 6.185872 6.180664 4.913243 3.114602 33 H 6.214732 2.660759 5.870635 4.673442 2.126149 34 H 4.146277 4.754665 5.716505 0.972072 3.441640 35 H 2.843361 2.357974 6.089107 3.348225 4.013585 36 H 2.443089 7.129101 10.549790 6.052257 6.849082 37 H 4.411444 8.642879 11.384179 6.627366 7.500484 38 H 6.754416 10.701773 12.725920 8.015788 9.050642 39 H 7.106549 9.648435 9.800290 5.768630 7.685564 40 H 4.913994 7.288280 7.977658 3.592751 5.782882 41 H 6.502490 4.497863 2.584180 2.245943 3.927264 42 H 8.762179 4.498407 2.586498 5.968666 5.893111 43 H 7.264997 2.557231 4.498852 5.744074 5.027234 44 H 3.697172 2.322664 6.407238 3.345404 2.051715 45 H 3.622466 3.890769 6.706717 2.571385 2.056594 46 H 4.225117 4.805213 5.411461 2.564165 5.211198 47 H 3.539540 4.577295 6.402702 3.901768 5.932277 48 H 4.648267 3.725633 4.679560 3.268537 5.181229 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844695 6.685060 0.000000 9 N 9.800624 12.008842 7.607229 0.000000 10 C 1.318834 1.356036 6.146614 10.855203 0.000000 11 C 2.201665 1.318032 5.759852 11.721639 2.082381 12 C 2.439070 3.586825 3.289170 9.913012 3.466703 13 C 3.202032 4.418099 2.955677 9.964663 4.225425 14 C 4.645018 5.818810 2.463787 10.009261 5.716108 15 C 5.693735 6.888561 3.133568 10.287191 6.728299 16 C 4.967979 6.462353 1.301272 8.865905 6.185771 17 C 6.454859 8.095333 2.300780 7.744556 7.708676 18 C 5.732446 7.613923 1.376304 6.844106 7.037354 19 C 8.875120 11.091644 6.465481 1.159261 9.984250 20 C 6.211049 8.284326 2.455643 5.378069 7.506481 21 C 7.213176 9.245014 3.729029 4.819456 8.466460 22 C 7.956916 10.070584 4.867339 3.501110 9.165562 23 C 7.822249 10.031975 5.070937 2.586498 9.002273 24 C 6.908642 9.155189 4.228779 3.502166 8.105202 25 C 6.045281 8.245316 2.849416 4.821269 7.313458 26 C 3.632366 4.166417 4.412010 11.316103 4.266768 27 C 4.012299 4.538965 5.170777 11.532292 4.476983 28 C 4.977508 4.960441 6.513289 12.857296 5.135842 29 C 5.566534 5.072348 7.180492 13.915870 5.588285 30 C 5.295709 4.731794 6.659308 13.745450 5.415128 31 C 4.379636 4.266364 5.336991 12.507547 4.775097 32 H 2.094259 2.144530 6.876235 10.879775 1.077355 33 H 3.224549 2.146541 6.090055 12.472461 3.140075 34 H 3.485814 5.403767 1.970502 8.147479 4.730779 35 H 5.066322 5.870414 3.315025 10.915241 6.009326 36 H 7.341722 8.952956 3.340348 7.705037 8.574205 37 H 7.604024 9.498306 4.074761 5.620175 8.837437 38 H 8.823270 10.887649 5.825356 3.481972 9.999550 39 H 7.091735 9.350327 4.862273 3.484480 8.222550 40 H 5.509779 7.694842 2.492166 5.633037 6.771719 41 H 3.961264 4.908540 4.923701 10.758063 4.542985 42 H 6.478343 5.758533 8.249020 14.924080 6.354976 43 H 6.050891 5.203919 7.413685 14.634334 6.074988 44 H 3.282403 3.901271 3.764687 10.637440 4.106548 45 H 2.613200 4.194675 2.693776 8.933683 3.810658 46 H 5.622784 7.070275 2.925507 9.532130 6.709256 47 H 6.653952 7.842346 3.442654 10.483810 7.719861 48 H 5.885553 6.796039 4.133432 11.228562 6.765419 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436328 1.547783 0.000000 14 C 4.696379 2.529180 1.560433 0.000000 15 C 5.865370 3.896806 2.549785 1.529047 0.000000 16 C 5.366272 2.891888 2.504235 1.499542 2.477738 17 C 7.055559 4.643969 4.773103 3.903977 4.683667 18 C 6.702917 4.263232 4.239921 3.656831 4.326624 19 C 10.730905 8.838385 8.884823 8.882447 9.191989 20 C 7.543675 5.242791 5.251823 4.913121 5.438543 21 C 8.526963 6.306709 6.508813 6.130938 6.726419 22 C 9.481642 7.379013 7.568505 7.321340 7.830210 23 C 9.563753 7.550161 7.588015 7.508989 7.869147 24 C 8.701053 6.691053 6.546013 6.559003 6.807614 25 C 7.655389 5.490851 5.291793 5.200811 5.507419 26 C 3.285407 2.527528 1.516868 2.516052 3.004686 27 C 4.012978 3.634662 2.525448 3.555499 3.569370 28 C 4.594282 4.770251 3.793312 4.696534 4.573527 29 C 4.610234 5.105788 4.333937 5.072114 5.081785 30 C 3.982735 4.384466 3.832074 4.406080 4.702690 31 C 3.267995 3.082674 2.547075 3.133267 3.707956 32 H 3.122398 4.452602 5.121440 6.637237 7.566268 33 H 1.077265 2.825045 3.696291 4.708099 5.894021 34 H 4.693622 2.632546 1.919702 2.485206 3.015901 35 H 4.637686 2.754617 2.157690 1.089726 2.154199 36 H 7.921211 5.584553 5.822974 4.937064 5.689259 37 H 8.699787 6.482658 6.813180 6.306006 7.011218 38 H 10.306133 8.250300 8.534665 8.253745 8.806873 39 H 9.006993 7.137780 6.876270 7.026591 7.142736 40 H 7.115764 4.987060 4.558895 4.567110 4.734430 41 H 4.517787 3.892139 2.721474 3.781402 3.656762 42 H 5.433610 6.152778 5.413272 6.115519 6.038225 43 H 4.441308 5.042810 4.676274 5.094425 5.453783 44 H 2.642311 1.086435 2.182589 2.664602 4.135034 45 H 3.274045 1.087406 2.157157 2.844985 4.211326 46 H 6.178749 4.173372 2.770777 2.157402 1.088295 47 H 6.753104 4.686828 3.498804 2.163998 1.088418 48 H 5.816565 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598629 5.684846 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713986 3.015915 2.496426 3.708662 1.398727 22 C 5.964502 4.393017 3.763986 2.446815 2.417086 23 C 6.305803 5.195764 4.257615 1.427237 2.791573 24 C 5.520897 4.937781 3.753298 2.446974 2.417452 25 C 4.140234 3.760636 2.478907 3.709735 1.398107 26 C 3.835226 6.192165 5.724317 10.263398 6.737371 27 C 4.829023 7.189603 6.533418 10.541571 7.367423 28 C 6.072253 8.468131 7.877779 11.884951 8.743559 29 C 6.522444 8.910949 8.509078 12.905196 9.520548 30 C 5.828072 8.133091 7.910505 12.686970 9.048359 31 C 4.498945 6.780102 6.559992 11.430303 7.715592 32 H 7.055002 8.491522 7.722559 10.091753 8.026217 33 H 5.476279 7.188347 7.020929 11.444606 8.013685 34 H 2.477797 4.222195 3.211613 7.092533 3.809383 35 H 2.117408 4.259054 4.326419 9.774867 5.691086 36 H 3.478919 1.076091 2.207046 6.598469 2.933860 37 H 4.824920 2.719834 2.721745 4.570932 2.155494 38 H 6.851601 5.051569 4.634997 2.666802 3.396735 39 H 6.157436 5.875396 4.619372 2.667672 3.397083 40 H 3.755497 4.031170 2.676362 4.581131 2.144024 41 H 4.849690 7.105762 6.273068 9.809499 6.926050 42 H 7.579714 9.970715 9.581139 13.927791 10.589092 43 H 6.472936 8.681433 8.600557 13.558815 9.809218 44 H 3.045686 4.663151 4.600423 9.538698 5.745191 45 H 2.629423 3.927528 3.453227 7.856558 4.313495 46 H 2.745256 4.784263 4.142026 8.473454 5.015597 47 H 2.699371 4.527240 4.395819 9.380059 5.560172 48 H 3.427709 5.714056 5.375585 10.150999 6.475630 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397344 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015904 9.055260 9.003812 7.891232 6.680181 27 C 8.708978 9.622360 9.375600 8.147232 7.054311 28 C 10.085911 11.003942 10.739460 9.492783 8.420477 29 C 10.820842 11.835726 11.699297 10.512293 9.362628 30 C 10.278482 11.387186 11.411154 10.322175 9.090532 31 C 8.922158 10.050145 10.129320 9.089880 7.830303 32 H 8.945943 9.509485 9.230385 8.339612 7.699774 33 H 8.978983 10.029805 10.218219 9.385271 8.257454 34 H 5.153453 6.031262 5.848691 4.709238 3.525523 35 H 6.801673 8.063662 8.378197 7.512119 6.140204 36 H 2.910890 4.235714 5.266984 5.287550 4.292788 37 H 1.080678 2.126283 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290054 9.091652 8.712549 7.427750 6.432357 42 H 11.895510 12.901767 12.739632 11.533220 10.403168 43 H 10.988156 12.147116 12.256036 11.217128 9.955625 44 H 6.706026 7.876838 8.209117 7.450279 6.202378 45 H 5.305790 6.352949 6.569272 5.800820 4.634863 46 H 6.365128 7.340220 7.213010 6.060436 4.840764 47 H 6.750590 7.895012 8.042824 7.080930 5.780472 48 H 7.781874 8.869205 8.853066 7.736148 6.466579 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398479 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380329 32 H 5.149608 5.149215 5.730163 6.280996 6.275862 33 H 3.380939 4.288251 4.716024 4.429902 3.545430 34 H 3.182047 3.591199 4.972927 5.854772 5.615181 35 H 2.708617 3.937672 4.875912 4.948123 4.036924 36 H 7.235134 8.258240 9.529978 9.937617 9.111299 37 H 8.323988 9.154080 10.513234 11.133267 10.468557 38 H 10.034905 10.648844 12.031286 12.830908 12.334177 39 H 8.109400 8.183259 9.480723 10.594539 10.544410 40 H 5.853437 6.107320 7.455472 8.452926 8.277089 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896234 4.194362 5.172798 5.233397 4.260444 45 H 3.444034 4.433390 5.669201 6.124975 5.452126 46 H 3.360004 3.612950 4.718063 5.485958 5.324531 47 H 3.996496 4.612452 5.524011 5.913600 5.448414 48 H 2.664220 3.039708 3.796373 4.215549 3.950411 31 32 33 34 35 31 C 0.000000 32 H 5.733464 0.000000 33 H 2.923019 4.152120 0.000000 34 H 4.416674 5.373892 5.236189 0.000000 35 H 2.802293 7.008353 4.401448 3.493624 0.000000 36 H 7.761630 9.337898 8.024358 5.258286 5.199080 37 H 9.094270 9.389661 9.049109 5.699765 6.827041 38 H 10.982665 10.326608 10.833212 7.060549 8.936074 39 H 9.384642 8.349636 9.759172 4.970025 8.039361 40 H 7.073599 7.171880 7.730710 2.701227 5.585704 41 H 3.358152 5.069540 4.986193 3.153181 4.414159 42 H 3.376682 6.966363 5.203479 6.903964 5.945639 43 H 2.129215 6.955940 3.776912 6.532769 4.528224 44 H 2.969390 5.152375 2.546128 3.532447 2.452455 45 H 4.131318 4.677438 3.708978 2.391550 3.254605 46 H 4.352974 7.437634 6.384556 2.558645 3.053945 47 H 4.501067 8.581886 6.690660 3.844832 2.509811 48 H 3.199776 7.601560 5.768441 3.657286 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266497 0.000000 38 H 4.687852 2.450184 0.000000 39 H 6.302267 4.943056 4.290438 0.000000 40 H 4.766381 4.285162 4.942096 2.466783 0.000000 41 H 8.179012 8.846169 10.141874 7.359694 5.433500 42 H 10.992789 12.211352 13.901701 11.576827 9.474481 43 H 9.606765 11.093463 13.060328 11.493235 9.188467 44 H 5.523668 6.713990 8.682911 7.990024 5.784103 45 H 4.824708 5.494382 7.201963 6.325331 4.279383 46 H 5.801817 6.805602 8.361160 6.284903 3.967180 47 H 5.430305 6.940088 8.820111 7.494065 5.126238 48 H 6.718572 8.074007 9.858515 7.989546 5.623303 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653855 6.242869 4.712691 0.000000 45 H 4.477375 7.181867 6.118684 1.767529 0.000000 46 H 3.373988 6.437831 6.188008 4.650856 4.329037 47 H 4.722758 6.817270 6.074884 4.768515 4.904863 48 H 3.317561 5.104881 4.705939 4.427621 4.775500 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390044 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4046707103 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3648255567 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000021 0.000007 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000034 -0.000005 0.000003 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2555. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1644 1372. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3255. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 2980 2432. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000008 0.000004401 0.000001541 2 9 0.000002407 0.000003530 0.000001603 3 9 -0.000001758 -0.000001432 -0.000000802 4 8 -0.000000701 -0.000000928 -0.000000439 5 7 0.000003732 -0.000000880 0.000000425 6 7 0.000003594 -0.000002938 -0.000000356 7 7 0.000005877 -0.000002368 0.000000152 8 7 -0.000001212 0.000000923 0.000000036 9 7 -0.000003266 -0.000006310 -0.000002722 10 6 0.000004799 -0.000003514 -0.000000256 11 6 0.000005022 -0.000000731 0.000000646 12 6 0.000002533 0.000000499 0.000000613 13 6 0.000000139 0.000000723 0.000000261 14 6 -0.000000753 0.000002576 0.000000716 15 6 -0.000003032 0.000002772 0.000000408 16 6 -0.000000714 0.000002336 0.000000719 17 6 -0.000000412 0.000002881 0.000000904 18 6 -0.000001005 0.000001156 0.000000221 19 6 -0.000002824 -0.000005050 -0.000002236 20 6 -0.000001478 -0.000000446 -0.000000388 21 6 -0.000000989 -0.000000406 -0.000000314 22 6 -0.000001464 -0.000001892 -0.000000886 23 6 -0.000002386 -0.000003514 -0.000001576 24 6 -0.000002898 -0.000003554 -0.000001774 25 6 -0.000002424 -0.000002022 -0.000001165 26 6 0.000000313 0.000000859 0.000000325 27 6 -0.000000762 -0.000000406 -0.000000253 28 6 -0.000000740 -0.000000172 -0.000000233 29 6 0.000000302 0.000001225 0.000000484 30 6 0.000001313 0.000002517 0.000001129 31 6 0.000001298 0.000002343 0.000000976 32 1 0.000005158 -0.000005189 -0.000000842 33 1 0.000005393 0.000000849 0.000001231 34 1 -0.000001038 -0.000000936 -0.000000499 35 1 -0.000000001 0.000003776 0.000001301 36 1 -0.000000128 0.000003478 0.000001166 37 1 -0.000000176 0.000000788 0.000000239 38 1 -0.000001019 -0.000001865 -0.000000802 39 1 -0.000003656 -0.000004780 -0.000002283 40 1 -0.000002852 -0.000002087 -0.000001205 41 1 -0.000001586 -0.000001508 -0.000000796 42 1 0.000000275 0.000001337 0.000000492 43 1 0.000002196 0.000003632 0.000001625 44 1 0.000003227 0.000001851 0.000001218 45 1 0.000002359 -0.000000041 0.000000408 46 1 -0.000003808 0.000001501 -0.000000168 47 1 -0.000003767 0.000004065 0.000000711 48 1 -0.000003094 0.000002951 0.000000444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006310 RMS 0.000002235 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 0.000000026 Search for a local minimum. Step number 176 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 176 DE= -3.64D-12 DEPred=-3.01D-11 R= 1.21D-01 Trust test= 1.21D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-1.72938505D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052725D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001916 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 -0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65389 R6 1.83695 0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 -0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 -0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 -0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 -0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 -0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 -0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 -0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 -0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 -0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85595 -0.00000 0.00000 -0.00000 -0.00000 1.85595 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12652 -0.00000 0.00000 -0.00000 -0.00000 2.12652 A5 2.23828 0.00000 0.00000 0.00000 0.00000 2.23828 A6 1.78433 -0.00000 0.00000 -0.00000 -0.00000 1.78433 A7 1.78512 -0.00000 0.00000 0.00000 0.00000 1.78512 A8 1.95843 -0.00000 0.00000 0.00000 0.00000 1.95843 A9 2.01205 0.00000 0.00000 0.00000 0.00000 2.01205 A10 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A11 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A12 1.92748 -0.00000 0.00000 0.00000 0.00000 1.92748 A13 2.13866 0.00000 0.00000 0.00000 0.00000 2.13866 A14 2.21698 -0.00000 0.00000 -0.00000 -0.00000 2.21698 A15 1.97194 -0.00000 0.00000 -0.00000 -0.00000 1.97194 A16 1.87898 0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.88470 0.00000 0.00000 -0.00000 -0.00000 1.88470 A18 1.93174 0.00000 0.00000 0.00000 0.00000 1.93174 A19 1.89592 0.00000 0.00000 -0.00000 -0.00000 1.89592 A20 1.89888 -0.00000 0.00000 0.00000 0.00000 1.89888 A21 1.91452 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-9.200657D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901840 8.101478 6.704206 2 9 0 -1.704627 11.027365 3.033240 3 9 0 2.317917 9.179431 -0.077773 4 8 0 1.178726 8.316912 4.486452 5 7 0 1.080400 11.284861 4.982749 6 7 0 2.362985 11.070285 5.339880 7 7 0 2.165389 13.019800 4.214697 8 7 0 -0.479054 7.325831 6.511564 9 7 0 3.573592 4.012766 12.031491 10 6 0 2.969507 12.137805 4.858369 11 6 0 0.983842 12.443667 4.310746 12 6 0 0.046623 10.313054 5.239230 13 6 0 0.063796 9.133626 4.237089 14 6 0 -1.256567 8.316977 4.394171 15 6 0 -1.258390 7.086946 3.485873 16 6 0 -1.425893 7.893485 5.822671 17 6 0 -2.170083 7.374659 8.070931 18 6 0 -0.876432 7.028214 7.795202 19 6 0 2.818879 4.523984 11.315286 20 6 0 0.069650 6.386336 8.713030 21 6 0 -0.206004 6.278558 10.080084 22 6 0 0.689029 5.667116 10.935956 23 6 0 1.889062 5.153213 10.434085 24 6 0 2.177872 5.258802 9.070996 25 6 0 1.273042 5.869965 8.223222 26 6 0 0.190194 9.631058 2.809688 27 6 0 1.219911 9.176780 1.992223 28 6 0 1.314255 9.633873 0.690919 29 6 0 0.417200 10.536727 0.151820 30 6 0 -0.612063 11.000281 0.959344 31 6 0 -0.703516 10.541398 2.257948 32 1 0 4.029058 12.287937 4.982893 33 1 0 0.047274 12.817214 3.931533 34 1 0 1.001543 7.861366 5.326695 35 1 0 -2.084782 8.971398 4.123439 36 1 0 -2.727155 7.231292 8.980375 37 1 0 -1.121354 6.686727 10.484310 38 1 0 0.469733 5.590275 11.990838 39 1 0 3.104896 4.861005 8.684490 40 1 0 1.490040 5.946644 7.168361 41 1 0 1.939319 8.473077 2.378996 42 1 0 0.526702 10.868991 -0.869548 43 1 0 -1.338844 11.711816 0.596611 44 1 0 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6.239972 9.476324 4.995082 5.949133 18 C 2.538591 6.273388 8.764436 4.102711 5.464259 19 C 8.172340 11.460732 12.317708 7.981815 9.425115 20 C 3.975781 7.546339 9.493909 4.777147 6.239564 21 C 4.689042 8.628734 10.861275 6.112371 7.259526 22 C 6.060377 9.844531 11.674411 6.989802 8.194688 23 C 6.749592 10.109044 11.264701 6.774061 8.244277 24 C 6.283787 9.208943 9.954442 5.600748 7.364211 25 C 4.971589 7.899444 8.997269 4.467650 6.313389 26 C 5.202650 2.364317 3.615052 2.348555 2.872233 27 C 6.351999 3.614043 2.343183 2.638607 3.661518 28 C 7.502221 4.067178 1.343407 4.019804 4.604374 29 C 7.738232 3.611850 2.346847 4.929152 4.933297 30 C 6.830049 2.344242 3.602206 4.779945 4.374151 31 C 5.527663 1.356269 4.054578 3.668434 3.340604 32 H 8.278086 6.185898 6.180708 4.913236 3.114602 33 H 6.214753 2.660760 5.870589 4.673418 2.126149 34 H 4.146274 4.754666 5.716503 0.972072 3.441633 35 H 2.843361 2.357977 6.089106 3.348225 4.013590 36 H 2.443089 7.129106 10.549789 6.052257 6.849081 37 H 4.411443 8.642904 11.384189 6.627380 7.500515 38 H 6.754415 10.701793 12.725927 8.015799 9.050665 39 H 7.106551 9.648427 9.800275 5.768618 7.685532 40 H 4.913997 7.288269 7.977641 3.592732 5.782843 41 H 6.502488 4.497863 2.584180 2.245943 3.927264 42 H 8.762179 4.498407 2.586498 5.968666 5.893124 43 H 7.264999 2.557231 4.498852 5.744075 5.027250 44 H 3.697181 2.322663 6.407236 3.345404 2.051715 45 H 3.622456 3.890769 6.706722 2.571386 2.056593 46 H 4.225118 4.805213 5.411455 2.564166 5.211195 47 H 3.539542 4.577297 6.402697 3.901768 5.932277 48 H 4.648269 3.725633 4.679555 3.268538 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844683 6.685055 0.000000 9 N 9.800602 12.008829 7.607229 0.000000 10 C 1.318834 1.356036 6.146602 10.855177 0.000000 11 C 2.201665 1.318032 5.759853 11.721638 2.082380 12 C 2.439069 3.586825 3.289175 9.913019 3.466702 13 C 3.202040 4.418092 2.955680 9.964666 4.225427 14 C 4.645021 5.818809 2.463787 10.009261 5.716110 15 C 5.693741 6.888556 3.133566 10.287187 6.728301 16 C 4.967971 6.462352 1.301272 8.865906 6.185764 17 C 6.454842 8.095337 2.300780 7.744557 7.708664 18 C 5.732430 7.613921 1.376304 6.844106 7.037340 19 C 8.875098 11.091632 6.465482 1.159261 9.984225 20 C 6.211030 8.284321 2.455643 5.378069 7.506463 21 C 7.213173 9.245031 3.729031 4.819456 8.466461 22 C 7.956910 10.070597 4.867340 3.501110 9.165559 23 C 7.822228 10.031965 5.070938 2.586497 9.002249 24 C 6.908605 9.155156 4.228778 3.502167 8.105159 25 C 6.045243 8.245283 2.849414 4.821269 7.313416 26 C 3.632391 4.166415 4.412012 11.316105 4.266785 27 C 4.012329 4.538956 5.170777 11.532292 4.477002 28 C 4.977545 4.960438 6.513288 12.857295 5.135871 29 C 5.566573 5.072355 7.180492 13.915871 5.588321 30 C 5.295744 4.731809 6.659310 13.745454 5.415163 31 C 4.379664 4.266376 5.336994 12.507552 4.775124 32 H 2.094258 2.144530 6.876220 10.879736 1.077355 33 H 3.224549 2.146541 6.090062 12.472471 3.140075 34 H 3.485808 5.403750 1.970502 8.147481 4.730766 35 H 5.066328 5.870421 3.315025 10.915242 6.009334 36 H 7.341702 8.952961 3.340348 7.705039 8.574192 37 H 7.604035 9.498344 4.074766 5.620174 8.837455 38 H 8.823273 10.887675 5.825359 3.481972 9.999557 39 H 7.091685 9.350276 4.862270 3.484480 8.222491 40 H 5.509725 7.694788 2.492162 5.633037 6.771659 41 H 3.961289 4.908522 4.923699 10.758061 4.542995 42 H 6.478383 5.758543 8.249020 14.924080 6.355015 43 H 6.050926 5.203942 7.413688 14.634339 6.075025 44 H 3.282401 3.901274 3.764699 10.637454 4.106548 45 H 2.613192 4.194676 2.693778 8.933694 3.810653 46 H 5.622787 7.070263 2.925503 9.532124 6.709253 47 H 6.653956 7.842344 3.442650 10.483804 7.719863 48 H 5.885566 6.796035 4.133430 11.228559 6.765427 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436318 1.547783 0.000000 14 C 4.696377 2.529180 1.560432 0.000000 15 C 5.865363 3.896806 2.549785 1.529047 0.000000 16 C 5.366274 2.891889 2.504235 1.499542 2.477738 17 C 7.055570 4.643973 4.773104 3.903977 4.683665 18 C 6.702923 4.263238 4.239924 3.656832 4.326621 19 C 10.730904 8.838393 8.884827 8.882447 9.191985 20 C 7.543680 5.242798 5.251827 4.913122 5.438540 21 C 8.526989 6.306730 6.508824 6.130940 6.726412 22 C 9.481664 7.379032 7.568515 7.321342 7.830204 23 C 9.563755 7.550169 7.588019 7.508990 7.869143 24 C 8.701033 6.691048 6.546009 6.559001 6.807614 25 C 7.655368 5.490843 5.291787 5.200809 5.507419 26 C 3.285395 2.527529 1.516868 2.516051 3.004685 27 C 4.012958 3.634664 2.525448 3.555497 3.569366 28 C 4.594264 4.770253 3.793312 4.696533 4.573523 29 C 4.610225 5.105791 4.333937 5.072113 5.081782 30 C 3.982734 4.384469 3.832075 4.406080 4.702688 31 C 3.267994 3.082677 2.547075 3.133268 3.707955 32 H 3.122398 4.452601 5.121445 6.637239 7.566273 33 H 1.077265 2.825046 3.696276 4.708096 5.894009 34 H 4.693607 2.632546 1.919702 2.485204 3.015899 35 H 4.637692 2.754617 2.157689 1.089726 2.154199 36 H 7.921224 5.584556 5.822975 4.937064 5.689258 37 H 8.699833 6.482691 6.813197 6.306011 7.011210 38 H 10.306168 8.250326 8.534679 8.253748 8.806865 39 H 9.006957 7.137765 6.876260 7.026587 7.142737 40 H 7.115722 4.987037 4.558879 4.567106 4.734435 41 H 4.517762 3.892140 2.721474 3.781399 3.656758 42 H 5.433602 6.152781 5.413272 6.115519 6.038221 43 H 4.441314 5.042813 4.676275 5.094425 5.453782 44 H 2.642317 1.086435 2.182589 2.664607 4.135038 45 H 3.274049 1.087406 2.157157 2.844980 4.211322 46 H 6.178736 4.173372 2.770777 2.157402 1.088295 47 H 6.753101 4.686828 3.498804 2.163998 1.088418 48 H 5.816557 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598630 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713988 3.015914 2.496426 3.708662 1.398727 22 C 5.964504 4.393016 3.763987 2.446815 2.417087 23 C 6.305803 5.195765 4.257615 1.427237 2.791573 24 C 5.520897 4.937783 3.753298 2.446974 2.417452 25 C 4.140233 3.760639 2.478907 3.709735 1.398107 26 C 3.835227 6.192166 5.724320 10.263400 6.737374 27 C 4.829022 7.189603 6.533418 10.541570 7.367423 28 C 6.072252 8.468131 7.877779 11.884950 8.743558 29 C 6.522444 8.910950 8.509079 12.905197 9.520549 30 C 5.828074 8.133094 7.910509 12.686974 9.048362 31 C 4.498947 6.780106 6.559996 11.430307 7.715596 32 H 7.054993 8.491503 7.722538 10.091715 8.026191 33 H 5.476288 7.188371 7.020946 11.444617 8.013701 34 H 2.477796 4.222195 3.211613 7.092535 3.809384 35 H 2.117408 4.259054 4.326420 9.774868 5.691086 36 H 3.478919 1.076091 2.207046 6.598471 2.933861 37 H 4.824924 2.719831 2.721746 4.570931 2.155494 38 H 6.851603 5.051567 4.634997 2.666802 3.396735 39 H 6.157434 5.875399 4.619373 2.667673 3.397083 40 H 3.755495 4.031174 2.676362 4.581131 2.144025 41 H 4.849688 7.105760 6.273066 9.809497 6.926048 42 H 7.579714 9.970716 9.581140 13.927791 10.589093 43 H 6.472938 8.681437 8.600561 13.558819 9.809223 44 H 3.045696 4.663165 4.600438 9.538713 5.745206 45 H 2.629418 3.927526 3.453229 7.856568 4.313502 46 H 2.745255 4.784260 4.142022 8.473449 5.015592 47 H 2.699370 4.527237 4.395815 9.380053 5.560166 48 H 3.427709 5.714055 5.375583 10.150995 6.475627 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782291 2.404398 1.382375 0.000000 26 C 8.015914 9.055270 9.003814 7.891227 6.680175 27 C 8.708984 9.622366 9.375600 8.147224 7.054303 28 C 10.085918 11.003948 10.739460 9.492775 8.420469 29 C 10.820851 11.835734 11.699298 10.512286 9.362621 30 C 10.278493 11.387197 11.411158 10.322170 9.090527 31 C 8.922171 10.050156 10.129325 9.089876 7.830298 32 H 8.945934 9.509471 9.230350 8.339557 7.699723 33 H 8.979022 10.029840 10.218231 9.385260 8.257443 34 H 5.153461 6.031270 5.848693 4.709234 3.525516 35 H 6.801677 8.063665 8.378199 7.512117 6.140202 36 H 2.910887 4.235712 5.266986 5.287554 4.292792 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150517 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290059 9.091656 8.712547 7.427741 6.432347 42 H 11.895519 12.901774 12.739633 11.533213 10.403161 43 H 10.988169 12.147128 12.256041 11.217125 9.955620 44 H 6.706055 7.876865 8.209132 7.450281 6.202378 45 H 5.305812 6.352970 6.569282 5.800816 4.634856 46 H 6.365119 7.340211 7.213005 6.060435 4.840765 47 H 6.750578 7.895001 8.042819 7.080931 5.780474 48 H 7.781869 8.869200 8.853063 7.736147 6.466578 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385749 1.380328 32 H 5.149631 5.149244 5.730205 6.281045 6.275906 33 H 3.380909 4.288212 4.715981 4.429865 3.545402 34 H 3.182047 3.591197 4.972926 5.854771 5.615181 35 H 2.708617 3.937672 4.875912 4.948124 4.036925 36 H 7.235135 8.258239 9.529978 9.937618 9.111302 37 H 8.324005 9.154093 10.513247 11.133283 10.468576 38 H 10.034919 10.648854 12.031296 12.830920 12.334192 39 H 8.109389 8.183246 9.480709 10.594527 10.544399 40 H 5.853421 6.107303 7.455456 8.452911 8.277075 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400768 3.862819 3.371302 2.159251 1.079847 44 H 2.896232 4.194360 5.172795 5.233393 4.260441 45 H 3.444036 4.433393 5.669205 6.124979 5.452128 46 H 3.360002 3.612946 4.718058 5.485954 5.324528 47 H 3.996494 4.612448 5.524007 5.913596 5.448412 48 H 2.664218 3.039704 3.796368 4.215545 3.950409 31 32 33 34 35 31 C 0.000000 32 H 5.733496 0.000000 33 H 2.922997 4.152119 0.000000 34 H 4.416674 5.373879 5.236175 0.000000 35 H 2.802295 7.008361 4.401453 3.493622 0.000000 36 H 7.761633 9.337877 8.024386 5.258285 5.199080 37 H 9.094290 9.389669 9.049167 5.699777 6.827048 38 H 10.982682 10.326605 10.833259 7.060559 8.936079 39 H 9.384632 8.349564 9.759145 4.970015 8.039358 40 H 7.073586 7.171812 7.730676 2.701208 5.585700 41 H 3.358152 5.069560 4.986154 3.153179 4.414158 42 H 3.376682 6.966417 5.203442 6.903963 5.945640 43 H 2.129215 6.955987 3.776894 6.532769 4.528226 44 H 2.969387 5.152374 2.546137 3.532451 2.452460 45 H 4.131319 4.677432 3.708986 2.391553 3.254599 46 H 4.352973 7.437633 6.384540 2.558642 3.053945 47 H 4.501066 8.581889 6.690654 3.844829 2.509811 48 H 3.199775 7.601572 5.768423 3.657284 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266488 0.000000 38 H 4.687848 2.450183 0.000000 39 H 6.302272 4.943056 4.290438 0.000000 40 H 4.766388 4.285163 4.942096 2.466783 0.000000 41 H 8.179010 8.846178 10.141880 7.359680 5.433482 42 H 10.992790 12.211368 13.901713 11.576814 9.474466 43 H 9.606768 11.093485 13.060346 11.493225 9.188455 44 H 5.523682 6.714031 8.682945 7.990017 5.784090 45 H 4.824705 5.494414 7.201990 6.325319 4.279360 46 H 5.801815 6.805591 8.361149 6.284905 3.967187 47 H 5.430303 6.940072 8.820095 7.494071 5.126249 48 H 6.718571 8.074001 9.858509 7.989546 5.623306 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517984 0.000000 44 H 4.653854 6.242866 4.712688 0.000000 45 H 4.477379 7.181871 6.118686 1.767529 0.000000 46 H 3.373983 6.437827 6.188006 4.650860 4.329035 47 H 4.722753 6.817266 6.074882 4.768520 4.904858 48 H 3.317557 5.104877 4.705937 4.427623 4.775497 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390042 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4043488334 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3645036854 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000029 -0.000001 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 65. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1366 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 65. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1213 314. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000009 0.000004215 0.000001396 2 9 0.000002396 0.000003557 0.000001672 3 9 -0.000001792 -0.000001409 -0.000000775 4 8 -0.000000866 -0.000000913 -0.000000475 5 7 0.000003820 -0.000000946 0.000000302 6 7 0.000003664 -0.000002879 -0.000000346 7 7 0.000005738 -0.000002294 0.000000334 8 7 -0.000001151 0.000000792 0.000000207 9 7 -0.000003292 -0.000006263 -0.000002783 10 6 0.000004920 -0.000003728 -0.000000424 11 6 0.000005059 -0.000000391 0.000000707 12 6 0.000002337 0.000000406 0.000000519 13 6 0.000000498 0.000000594 0.000000297 14 6 -0.000000889 0.000002488 0.000000769 15 6 -0.000002957 0.000002788 0.000000422 16 6 -0.000000794 0.000002556 0.000000637 17 6 -0.000000295 0.000002972 0.000000941 18 6 -0.000001002 0.000001107 0.000000197 19 6 -0.000002612 -0.000005258 -0.000001940 20 6 -0.000001454 -0.000000455 -0.000000398 21 6 -0.000000962 -0.000000369 -0.000000432 22 6 -0.000001526 -0.000001822 -0.000000845 23 6 -0.000002522 -0.000003396 -0.000001752 24 6 -0.000002887 -0.000003565 -0.000001894 25 6 -0.000002576 -0.000002013 -0.000001102 26 6 0.000000236 0.000000926 0.000000365 27 6 -0.000000735 -0.000000349 -0.000000343 28 6 -0.000000699 -0.000000238 -0.000000136 29 6 0.000000270 0.000001250 0.000000474 30 6 0.000001406 0.000002494 0.000000997 31 6 0.000001321 0.000002256 0.000001092 32 1 0.000005148 -0.000005155 -0.000000853 33 1 0.000005382 0.000000716 0.000001256 34 1 -0.000000981 -0.000000923 -0.000000487 35 1 -0.000000045 0.000003839 0.000001283 36 1 -0.000000129 0.000003499 0.000001151 37 1 -0.000000158 0.000000835 0.000000248 38 1 -0.000000981 -0.000001850 -0.000000778 39 1 -0.000003657 -0.000004827 -0.000002269 40 1 -0.000002864 -0.000002110 -0.000001221 41 1 -0.000001573 -0.000001516 -0.000000804 42 1 0.000000264 0.000001342 0.000000515 43 1 0.000002192 0.000003637 0.000001631 44 1 0.000003103 0.000001858 0.000001178 45 1 0.000002385 0.000000011 0.000000448 46 1 -0.000003835 0.000001507 -0.000000167 47 1 -0.000003796 0.000004039 0.000000712 48 1 -0.000003118 0.000002984 0.000000474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006263 RMS 0.000002237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000359 RMS 0.000000059 Search for a local minimum. Step number 177 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 DE= -4.00D-11 DEPred=-9.20D-12 R= 4.35D+00 Trust test= 4.35D+00 RLast= 8.03D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-7.30689613D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052724D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003945 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 -0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 -0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65389 -0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 -0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 -0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 -0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 -0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 -0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 -0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 -0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 -0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 -0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 -0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 -0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 -0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85595 0.00000 0.00000 0.00000 0.00000 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-0.01042 D103 -0.00195 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D104 3.13706 -0.00000 0.00000 -0.00000 -0.00000 3.13706 D105 0.02911 -0.00000 0.00000 -0.00000 -0.00000 0.02910 D106 -3.13400 -0.00000 0.00000 -0.00000 -0.00000 -3.13401 D107 -3.11849 0.00000 0.00000 0.00000 0.00000 -3.11849 D108 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D109 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D110 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D111 0.00276 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D112 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D113 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13831 D114 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 D115 0.00455 0.00000 0.00000 0.00000 0.00000 0.00455 D116 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D117 -0.00481 0.00000 0.00000 0.00000 0.00000 -0.00481 D118 3.13356 -0.00000 0.00000 -0.00000 -0.00000 3.13355 D119 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12212 -0.00000 0.00000 -0.00000 -0.00000 3.12212 D122 0.00185 -0.00000 0.00000 -0.00000 -0.00000 0.00185 D123 -0.01631 -0.00000 0.00000 0.00000 0.00000 -0.01631 D124 -3.13658 0.00000 0.00000 -0.00000 -0.00000 -3.13658 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 0.000039 0.000004 NO Predicted change in Energy=-3.263892D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901839 8.101465 6.704193 2 9 0 -1.704620 11.027360 3.033252 3 9 0 2.317931 9.179459 -0.077771 4 8 0 1.178730 8.316894 4.486444 5 7 0 1.080392 11.284854 4.982750 6 7 0 2.362990 11.070275 5.339834 7 7 0 2.165345 13.019825 4.214719 8 7 0 -0.479053 7.325815 6.511555 9 7 0 3.573584 4.012778 12.031506 10 6 0 2.969490 12.137815 4.858336 11 6 0 0.983805 12.443681 4.310788 12 6 0 0.046628 10.313034 5.239235 13 6 0 0.063803 9.133611 4.237087 14 6 0 -1.256562 8.316962 4.394162 15 6 0 -1.258383 7.086935 3.485860 16 6 0 -1.425892 7.893468 5.822660 17 6 0 -2.170082 7.374655 8.070923 18 6 0 -0.876432 7.028207 7.795195 19 6 0 2.818872 4.523992 11.315297 20 6 0 0.069649 6.386334 8.713028 21 6 0 -0.205980 6.278619 10.080091 22 6 0 0.689052 5.667180 10.935968 23 6 0 1.889057 5.153218 10.434091 24 6 0 2.177842 5.258744 9.070991 25 6 0 1.273013 5.869905 8.223213 26 6 0 0.190202 9.631056 2.809690 27 6 0 1.219921 9.176786 1.992222 28 6 0 1.314267 9.633892 0.690923 29 6 0 0.417213 10.536751 0.151831 30 6 0 -0.612051 11.000296 0.959358 31 6 0 -0.703507 10.541401 2.257957 32 1 0 4.029043 12.287950 4.982831 33 1 0 0.047222 12.817231 3.931615 34 1 0 1.001550 7.861347 5.326687 35 1 0 -2.084775 8.971385 4.123429 36 1 0 -2.727154 7.231291 8.980368 37 1 0 -1.121306 6.686838 10.484320 38 1 0 0.469777 5.590389 11.990859 39 1 0 3.104844 4.860901 8.684481 40 1 0 1.489991 5.946537 7.168345 41 1 0 1.939329 8.473080 2.378990 42 1 0 0.526717 10.869026 -0.869533 43 1 0 -1.338832 11.711836 0.596631 44 1 0 -0.907934 10.830775 5.206135 45 1 0 0.197134 9.919330 6.241630 46 1 0 -0.406008 6.452270 3.720467 47 1 0 -2.172323 6.512828 3.626461 48 1 0 -1.194019 7.384733 2.440853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844585 0.000000 3 F 8.625724 5.410557 0.000000 4 O 4.649286 4.215697 4.782662 0.000000 5 N 5.381031 3.409272 5.618992 3.010777 0.000000 6 N 6.196267 4.676281 5.738263 3.116384 1.348558 7 N 7.487596 4.510256 5.761698 4.812983 2.185662 8 N 2.551202 5.225135 7.394480 2.798492 4.521405 9 N 9.328919 12.571092 13.225197 9.010477 10.429959 10 C 7.360150 5.139196 5.791507 4.236102 2.076466 11 C 6.299322 3.296314 5.629786 4.135121 1.343035 12 C 3.966182 2.905769 5.891890 2.415144 1.441835 13 C 3.993366 2.857065 4.868387 1.404375 2.493454 14 C 2.844226 3.065793 5.789567 2.437040 3.823110 15 C 3.753384 3.991357 5.465176 2.907489 5.033197 16 C 1.731700 4.204731 7.105285 2.957840 4.299814 17 C 1.712212 6.239955 9.476328 4.995082 5.949122 18 C 2.538590 6.273374 8.764441 4.102711 5.464252 19 C 8.172339 11.460717 12.317723 7.981817 9.425111 20 C 3.975780 7.546324 9.493918 4.777147 6.239557 21 C 4.689041 8.628696 10.861269 6.112354 7.259478 22 C 6.060376 9.844496 11.674408 6.989787 8.194645 23 C 6.749590 10.109029 11.264714 6.774061 8.244271 24 C 6.283785 9.208948 9.954471 5.600766 7.364245 25 C 4.971586 7.899452 8.997297 4.467671 6.313428 26 C 5.202646 2.364317 3.615052 2.348556 2.872225 27 C 6.351999 3.614043 2.343183 2.638608 3.661513 28 C 7.502220 4.067178 1.343407 4.019806 4.604362 29 C 7.738228 3.611850 2.346847 4.929153 4.933279 30 C 6.830042 2.344243 3.602206 4.779945 4.374130 31 C 5.527655 1.356269 4.054578 3.668433 3.340586 32 H 8.278096 6.185858 6.180640 4.913244 3.114602 33 H 6.214708 2.660759 5.870663 4.673455 2.126148 34 H 4.146278 4.754665 5.716506 0.972072 3.441644 35 H 2.843360 2.357973 6.089106 3.348224 4.013584 36 H 2.443090 7.129088 10.549792 6.052257 6.849067 37 H 4.411442 8.642846 11.384168 6.627350 7.500433 38 H 6.754415 10.701746 12.725915 8.015777 9.050601 39 H 7.106549 9.648448 9.800318 5.768649 7.685596 40 H 4.913992 7.288298 7.977685 3.592779 5.782925 41 H 6.502491 4.497863 2.584180 2.245945 3.927265 42 H 8.762175 4.498407 2.586498 5.968667 5.893105 43 H 7.264990 2.557231 4.498852 5.744075 5.027226 44 H 3.697156 2.322665 6.407240 3.345403 2.051714 45 H 3.622462 3.890770 6.706715 2.571383 2.056595 46 H 4.225120 4.805217 5.411471 2.564164 5.211201 47 H 3.539548 4.577297 6.402706 3.901767 5.932277 48 H 4.648271 3.725639 4.679562 3.268532 5.181228 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844699 6.685061 0.000000 9 N 9.800626 12.008838 7.607229 0.000000 10 C 1.318834 1.356036 6.146618 10.855206 0.000000 11 C 2.201665 1.318032 5.759850 11.721628 2.082381 12 C 2.439070 3.586825 3.289166 9.913001 3.466703 13 C 3.202026 4.418103 2.955677 9.964661 4.225423 14 C 4.645016 5.818811 2.463787 10.009262 5.716107 15 C 5.693730 6.888566 3.133569 10.287197 6.728298 16 C 4.967982 6.462352 1.301273 8.865906 6.185772 17 C 6.454858 8.095318 2.300781 7.744555 7.708670 18 C 5.732448 7.613915 1.376303 6.844106 7.037353 19 C 8.875123 11.091640 6.465482 1.159261 9.984253 20 C 6.211051 8.284318 2.455643 5.378069 7.506481 21 C 7.213155 9.244978 3.729026 4.819456 8.466434 22 C 7.956898 10.070552 4.867337 3.501111 9.165540 23 C 7.822252 10.031970 5.070937 2.586498 9.002275 24 C 6.908669 9.155212 4.228781 3.502167 8.105231 25 C 6.045310 8.245340 2.849418 4.821269 7.313489 26 C 3.632353 4.166420 4.412011 11.316104 4.266759 27 C 4.012282 4.538972 5.170781 11.532299 4.476974 28 C 4.977488 4.960445 6.513292 12.857304 5.135828 29 C 5.566513 5.072345 7.180494 13.915875 5.588266 30 C 5.295690 4.731786 6.659308 13.745450 5.415110 31 C 4.379620 4.266359 5.336991 12.507545 4.775083 32 H 2.094259 2.144530 6.876242 10.879785 1.077355 33 H 3.224549 2.146542 6.090050 12.472444 3.140075 34 H 3.485816 5.403776 1.970505 8.147480 4.730784 35 H 5.066319 5.870411 3.315025 10.915241 6.009323 36 H 7.341719 8.952937 3.340348 7.705035 8.574198 37 H 7.603984 9.498247 4.074756 5.620176 8.837389 38 H 8.823238 10.887599 5.825354 3.481972 9.999511 39 H 7.091780 9.350373 4.862276 3.484480 8.222602 40 H 5.509833 7.694895 2.492171 5.633038 6.771778 41 H 3.961251 4.908551 4.923706 10.758074 4.542981 42 H 6.478320 5.758529 8.249023 14.924085 6.354955 43 H 6.050872 5.203908 7.413685 14.634332 6.074967 44 H 3.282405 3.901268 3.764678 10.637423 4.106548 45 H 2.613205 4.194675 2.693772 8.933668 3.810661 46 H 5.622781 7.070284 2.925507 9.532137 6.709259 47 H 6.653949 7.842349 3.442657 10.483820 7.719860 48 H 5.885543 6.796042 4.133432 11.228567 6.765413 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436335 1.547783 0.000000 14 C 4.696382 2.529180 1.560433 0.000000 15 C 5.865377 3.896805 2.549785 1.529047 0.000000 16 C 5.366268 2.891885 2.504234 1.499542 2.477739 17 C 7.055540 4.643956 4.773099 3.903976 4.683672 18 C 6.702905 4.263221 4.239918 3.656831 4.326628 19 C 10.730894 8.838374 8.884822 8.882448 9.191995 20 C 7.543663 5.242780 5.251821 4.913121 5.438548 21 C 8.526924 6.306679 6.508799 6.130934 6.726427 22 C 9.481606 7.378986 7.568494 7.321338 7.830219 23 C 9.563742 7.550150 7.588013 7.508990 7.869152 24 C 8.701068 6.691059 6.546021 6.559006 6.807615 25 C 7.655406 5.490860 5.291803 5.200814 5.507418 26 C 3.285417 2.527528 1.516868 2.516052 3.004689 27 C 4.012992 3.634662 2.525448 3.555500 3.569373 28 C 4.594295 4.770250 3.793312 4.696535 4.573532 29 C 4.610242 5.105787 4.333937 5.072115 5.081791 30 C 3.982737 4.384465 3.832074 4.406081 4.702696 31 C 3.267997 3.082673 2.547075 3.133268 3.707960 32 H 3.122398 4.452602 5.121437 6.637235 7.566265 33 H 1.077265 2.825044 3.696301 4.708101 5.894030 34 H 4.693629 2.632545 1.919702 2.485207 3.015900 35 H 4.637685 2.754619 2.157690 1.089726 2.154199 36 H 7.921186 5.584539 5.822970 4.937064 5.689266 37 H 8.699726 6.482614 6.813157 6.305999 7.011228 38 H 10.306082 8.250264 8.534648 8.253741 8.806884 39 H 9.007028 7.137798 6.876286 7.026596 7.142734 40 H 7.115809 4.987088 4.558917 4.567117 4.734424 41 H 4.517803 3.892139 2.721474 3.781403 3.656764 42 H 5.433617 6.152776 5.413272 6.115521 6.038231 43 H 4.441306 5.042808 4.676274 5.094426 5.453789 44 H 2.642308 1.086435 2.182589 2.664600 4.135033 45 H 3.274042 1.087406 2.157157 2.844987 4.211326 46 H 6.178759 4.173372 2.770778 2.157402 1.088295 47 H 6.753108 4.686828 3.498805 2.163998 1.088418 48 H 5.816573 4.236164 2.804843 2.165266 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222943 1.367327 0.000000 19 C 7.716246 6.598629 5.684847 0.000000 20 C 3.586408 2.530903 1.466113 4.218809 0.000000 21 C 4.713984 3.015916 2.496425 3.708662 1.398726 22 C 5.964501 4.393017 3.763986 2.446815 2.417086 23 C 6.305803 5.195762 4.257614 1.427237 2.791572 24 C 5.520899 4.937778 3.753298 2.446975 2.417452 25 C 4.140236 3.760634 2.478907 3.709736 1.398107 26 C 3.835226 6.192161 5.724316 10.263399 6.737370 27 C 4.829025 7.189603 6.533420 10.541577 7.367427 28 C 6.072254 8.468131 7.877781 11.884958 8.743562 29 C 6.522444 8.910946 8.509078 12.905201 9.520549 30 C 5.828071 8.133086 7.910502 12.686970 9.048356 31 C 4.498944 6.780095 6.559987 11.430300 7.715588 32 H 7.055005 8.491521 7.722563 10.091763 8.026223 33 H 5.476272 7.188320 7.020911 11.444589 8.013667 34 H 2.477800 4.222197 3.211615 7.092534 3.809384 35 H 2.117408 4.259053 4.326418 9.774867 5.691085 36 H 3.478919 1.076091 2.207045 6.598466 2.933859 37 H 4.824915 2.719836 2.721744 4.570933 2.155493 38 H 6.851599 5.051570 4.634997 2.666802 3.396735 39 H 6.157439 5.875394 4.619373 2.667673 3.397083 40 H 3.755500 4.031166 2.676361 4.581132 2.144024 41 H 4.849693 7.105765 6.273073 9.809509 6.926056 42 H 7.579714 9.970712 9.581139 13.927796 10.589094 43 H 6.472935 8.681425 8.600553 13.558812 9.809214 44 H 3.045678 4.663131 4.600407 9.538682 5.745174 45 H 2.629423 3.927517 3.453215 7.856543 4.313481 46 H 2.745256 4.784268 4.142029 8.473461 5.015601 47 H 2.699374 4.527250 4.395827 9.380069 5.560180 48 H 3.427709 5.714060 5.375588 10.151004 6.475633 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404398 1.382375 0.000000 26 C 8.015892 9.055250 9.003811 7.891243 6.680192 27 C 8.708971 9.622356 9.375605 8.147247 7.054327 28 C 10.085905 11.003938 10.739467 9.492799 8.420493 29 C 10.820832 11.835719 11.699300 10.512307 9.362642 30 C 10.278467 11.387174 11.411153 10.322185 9.090543 31 C 8.922142 10.050131 10.129317 9.089888 7.830312 32 H 8.945923 9.509468 9.230394 8.339648 7.699811 33 H 8.978937 10.029763 10.218201 9.385279 8.257465 34 H 5.153446 6.031257 5.848692 4.709248 3.525535 35 H 6.801667 8.063657 8.378197 7.512122 6.140208 36 H 2.910892 4.235714 5.266981 5.287545 4.292783 37 H 1.080678 2.126284 3.378875 3.862813 3.393044 38 H 2.140407 1.080172 2.151511 3.398985 3.862443 39 H 3.862539 3.399314 2.150517 1.080279 2.141602 40 H 3.385980 3.861934 3.384332 2.136881 1.079676 41 H 8.290052 9.091653 8.712557 7.427767 6.432375 42 H 11.895501 12.901760 12.739636 11.533234 10.403182 43 H 10.988139 12.147101 12.256033 11.217137 9.955634 44 H 6.705990 7.876805 8.209100 7.450279 6.202380 45 H 5.305757 6.352918 6.569258 5.800823 4.634871 46 H 6.365138 7.340230 7.213016 6.060437 4.840763 47 H 6.750608 7.895029 8.042833 7.080931 5.780470 48 H 7.781880 8.869212 8.853070 7.736149 6.466578 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711196 2.385750 1.380329 32 H 5.149595 5.149199 5.730140 6.280970 6.275838 33 H 3.380957 4.288276 4.716051 4.429926 3.545448 34 H 3.182048 3.591200 4.972928 5.854773 5.615182 35 H 2.708616 3.937671 4.875911 4.948122 4.036922 36 H 7.235129 8.258240 9.529977 9.937614 9.111292 37 H 8.323966 9.154065 10.513219 11.133247 10.468531 38 H 10.034890 10.648835 12.031277 12.830894 12.334158 39 H 8.109420 8.183283 9.480748 10.594563 10.544430 40 H 5.853460 6.107347 7.455499 8.452951 8.277111 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158441 43 H 3.400767 3.862819 3.371301 2.159251 1.079847 44 H 2.896235 4.194364 5.172799 5.233398 4.260446 45 H 3.444033 4.433389 5.669199 6.124973 5.452125 46 H 3.360009 3.612957 4.718072 5.485968 5.324539 47 H 3.996497 4.612454 5.524015 5.913604 5.448418 48 H 2.664221 3.039708 3.796376 4.215555 3.950419 31 32 33 34 35 31 C 0.000000 32 H 5.733446 0.000000 33 H 2.923034 4.152120 0.000000 34 H 4.416674 5.373897 5.236197 0.000000 35 H 2.802292 7.008349 4.401447 3.493625 0.000000 36 H 7.761622 9.337896 8.024325 5.258287 5.199079 37 H 9.094243 9.389619 9.049040 5.699751 6.827031 38 H 10.982645 10.326575 10.833153 7.060540 8.936068 39 H 9.384659 8.349695 9.759200 4.970041 8.039367 40 H 7.073621 7.171943 7.730746 2.701254 5.585711 41 H 3.358152 5.069530 4.986217 3.153183 4.414158 42 H 3.376682 6.966333 5.203503 6.903965 5.945638 43 H 2.129216 6.955914 3.776925 6.532770 4.528223 44 H 2.969391 5.152376 2.546121 3.532445 2.452455 45 H 4.131317 4.677442 3.708973 2.391548 3.254610 46 H 4.352980 7.437634 6.384570 2.558644 3.053945 47 H 4.501070 8.581884 6.690665 3.844833 2.509810 48 H 3.199782 7.601550 5.768455 3.657282 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266505 0.000000 38 H 4.687855 2.450185 0.000000 39 H 6.302261 4.943057 4.290438 0.000000 40 H 4.766375 4.285162 4.942097 2.466785 0.000000 41 H 8.179015 8.846159 10.141869 7.359720 5.433529 42 H 10.992785 12.211333 13.901688 11.576851 9.474506 43 H 9.606756 11.093435 13.060306 11.493254 9.188489 44 H 5.523647 6.713939 8.682869 7.990036 5.784124 45 H 4.824696 5.494334 7.201923 6.325346 4.279411 46 H 5.801823 6.805613 8.361173 6.284900 3.967170 47 H 5.430317 6.940111 8.820133 7.494060 5.126224 48 H 6.718578 8.074014 9.858524 7.989546 5.623299 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653857 6.242870 4.712692 0.000000 45 H 4.477374 7.181866 6.118683 1.767529 0.000000 46 H 3.373994 6.437842 6.188016 4.650855 4.329036 47 H 4.722759 6.817275 6.074887 4.768513 4.904865 48 H 3.317558 5.104888 4.705947 4.427621 4.775499 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390047 0.0703934 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4049966935 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3651515372 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000058 0.000003 -0.000010 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1994. Iteration 1 A*A^-1 deviation from orthogonality is 3.49D-15 for 1366 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1994. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2362 72. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000018 0.000004486 0.000001595 2 9 0.000002414 0.000003498 0.000001578 3 9 -0.000001719 -0.000001461 -0.000000841 4 8 -0.000000575 -0.000001066 -0.000000471 5 7 0.000003489 -0.000000990 0.000000447 6 7 0.000003444 -0.000002848 -0.000000290 7 7 0.000005945 -0.000002294 0.000000226 8 7 -0.000001292 0.000001062 -0.000000060 9 7 -0.000003257 -0.000006346 -0.000002707 10 6 0.000004869 -0.000003421 -0.000000417 11 6 0.000005049 -0.000001088 0.000000561 12 6 0.000002603 0.000000597 0.000000666 13 6 -0.000000141 0.000000924 0.000000296 14 6 -0.000000665 0.000002647 0.000000633 15 6 -0.000003128 0.000002770 0.000000385 16 6 -0.000000583 0.000002208 0.000000793 17 6 -0.000000446 0.000002849 0.000000934 18 6 -0.000000981 0.000001189 0.000000235 19 6 -0.000002965 -0.000004911 -0.000002408 20 6 -0.000001509 -0.000000442 -0.000000481 21 6 -0.000000932 -0.000000441 -0.000000175 22 6 -0.000001435 -0.000001933 -0.000000931 23 6 -0.000002337 -0.000003555 -0.000001529 24 6 -0.000002945 -0.000003514 -0.000001685 25 6 -0.000002335 -0.000002078 -0.000001152 26 6 0.000000378 0.000000805 0.000000348 27 6 -0.000000814 -0.000000440 -0.000000096 28 6 -0.000000810 -0.000000087 -0.000000321 29 6 0.000000336 0.000001192 0.000000475 30 6 0.000001266 0.000002499 0.000001278 31 6 0.000001356 0.000002358 0.000000893 32 1 0.000005177 -0.000005180 -0.000000814 33 1 0.000005461 0.000000954 0.000001237 34 1 -0.000001058 -0.000000917 -0.000000526 35 1 0.000000017 0.000003746 0.000001317 36 1 -0.000000151 0.000003453 0.000001180 37 1 -0.000000194 0.000000750 0.000000251 38 1 -0.000001033 -0.000001873 -0.000000835 39 1 -0.000003659 -0.000004765 -0.000002293 40 1 -0.000002829 -0.000002078 -0.000001216 41 1 -0.000001567 -0.000001511 -0.000000766 42 1 0.000000281 0.000001330 0.000000492 43 1 0.000002186 0.000003634 0.000001623 44 1 0.000003311 0.000001833 0.000001234 45 1 0.000002378 -0.000000040 0.000000367 46 1 -0.000003775 0.000001502 -0.000000163 47 1 -0.000003732 0.000004085 0.000000712 48 1 -0.000003073 0.000002908 0.000000425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006346 RMS 0.000002237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000075 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= 3.55D-11 DEPred=-3.26D-11 R=-1.09D+00 Trust test=-1.09D+00 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-1.18215210D-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: 0.43487 0.56513 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002107 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 0.00000 -0.00000 0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 -0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65388 R6 1.83695 -0.00000 -0.00000 0.00000 -0.00000 1.83695 R7 2.54841 -0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 -0.00000 -0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 -0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 -0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 -0.00000 0.00000 -0.00000 2.49072 R13 2.45905 -0.00000 -0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 0.00000 0.00000 -0.00000 0.00000 2.60084 R15 2.19069 0.00000 0.00000 -0.00000 0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 -0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 -0.00000 -0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 -0.00000 -0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 -0.00000 -0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 -0.00000 0.00000 -0.00000 2.94879 R22 2.86647 -0.00000 0.00000 -0.00000 0.00000 2.86647 R23 2.88948 0.00000 0.00000 -0.00000 0.00000 2.88948 R24 2.83372 0.00000 0.00000 -0.00000 0.00000 2.83372 R25 2.05928 -0.00000 -0.00000 0.00000 -0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 -0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 0.00000 0.00000 -0.00000 0.00000 2.05699 R29 2.58387 0.00000 0.00000 -0.00000 0.00000 2.58387 R30 2.03352 0.00000 -0.00000 0.00000 -0.00000 2.03352 R31 2.77055 0.00000 0.00000 -0.00000 0.00000 2.77055 R32 2.69709 -0.00000 -0.00000 0.00000 -0.00000 2.69709 R33 2.64321 0.00000 0.00000 -0.00000 0.00000 2.64321 R34 2.64204 0.00000 0.00000 -0.00000 0.00000 2.64204 R35 2.60992 -0.00000 -0.00000 0.00000 -0.00000 2.60992 R36 2.04219 -0.00000 -0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 -0.00000 -0.00000 0.00000 0.00000 2.64295 R38 2.04123 -0.00000 -0.00000 0.00000 -0.00000 2.04123 R39 2.64060 -0.00000 -0.00000 0.00000 -0.00000 2.64060 R40 2.61231 -0.00000 -0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 0.00000 -0.00000 0.00000 -0.00000 2.04029 R43 2.62865 -0.00000 -0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 0.00000 0.00000 -0.00000 0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 0.00000 -0.00000 0.00000 -0.00000 2.03735 R47 2.61198 -0.00000 -0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 0.00000 0.00000 -0.00000 0.00000 2.04019 R50 2.60844 -0.00000 -0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 0.00000 -0.00000 0.00000 0.00000 2.04062 A1 1.56190 -0.00000 -0.00000 -0.00000 -0.00000 1.56190 A2 1.85596 -0.00000 -0.00000 0.00000 -0.00000 1.85595 A3 1.91577 -0.00000 -0.00000 -0.00000 -0.00000 1.91577 A4 2.12652 -0.00000 -0.00000 0.00000 -0.00000 2.12652 A5 2.23828 0.00000 0.00000 0.00000 0.00000 2.23828 A6 1.78433 0.00000 0.00000 0.00000 0.00000 1.78433 A7 1.78512 -0.00000 0.00000 0.00000 0.00000 1.78512 A8 1.95843 0.00000 0.00000 -0.00000 0.00000 1.95843 A9 2.01205 -0.00000 -0.00000 -0.00000 -0.00000 2.01205 A10 2.12104 -0.00000 -0.00000 -0.00000 -0.00000 2.12104 A11 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A12 1.92748 0.00000 0.00000 0.00000 0.00000 1.92748 A13 2.13866 0.00000 0.00000 0.00000 0.00000 2.13866 A14 2.21698 -0.00000 -0.00000 -0.00000 -0.00000 2.21698 A15 1.97194 -0.00000 -0.00000 -0.00000 -0.00000 1.97194 A16 1.87898 0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.88470 0.00000 -0.00000 -0.00000 -0.00000 1.88470 A18 1.93174 0.00000 0.00000 0.00000 0.00000 1.93174 A19 1.89592 0.00000 -0.00000 -0.00000 -0.00000 1.89592 A20 1.89888 -0.00000 0.00000 0.00000 0.00000 1.89888 A21 1.91452 -0.00000 -0.00000 -0.00000 -0.00000 1.91452 A22 1.92787 -0.00000 0.00000 0.00000 0.00000 1.92787 A23 1.86674 0.00000 -0.00000 -0.00000 -0.00000 1.86674 A24 1.90099 0.00000 0.00000 0.00000 0.00000 1.90099 A25 1.93940 -0.00000 0.00000 0.00000 0.00000 1.93940 A26 1.91438 -0.00000 -0.00000 0.00000 -0.00000 1.91438 A27 1.94144 -0.00000 0.00000 0.00000 0.00000 1.94144 A28 1.91691 0.00000 0.00000 -0.00000 0.00000 1.91691 A29 1.87947 0.00000 0.00000 0.00000 0.00000 1.87947 A30 1.91619 -0.00000 -0.00000 0.00000 -0.00000 1.91619 A31 1.91199 0.00000 -0.00000 0.00000 0.00000 1.91199 A32 1.89700 0.00000 0.00000 0.00000 0.00000 1.89700 A33 1.91786 -0.00000 -0.00000 -0.00000 -0.00000 1.91786 A34 1.92685 -0.00000 -0.00000 -0.00000 -0.00000 1.92685 A35 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A36 1.89886 0.00000 0.00000 -0.00000 0.00000 1.89886 A37 1.89673 -0.00000 -0.00000 -0.00000 -0.00000 1.89673 A38 1.89439 -0.00000 0.00000 0.00000 0.00000 1.89439 A39 1.98566 -0.00000 -0.00000 0.00000 -0.00000 1.98566 A40 2.14989 0.00000 0.00000 0.00000 0.00000 2.14989 A41 2.14761 -0.00000 -0.00000 -0.00000 -0.00000 2.14761 A42 1.92937 -0.00000 0.00000 -0.00000 0.00000 1.92937 A43 2.10589 0.00000 -0.00000 0.00000 -0.00000 2.10589 A44 2.24779 0.00000 0.00000 -0.00000 0.00000 2.24779 A45 1.98937 0.00000 -0.00000 0.00000 -0.00000 1.98937 A46 2.08545 -0.00000 -0.00000 -0.00000 -0.00000 2.08545 A47 2.20833 0.00000 0.00000 0.00000 0.00000 2.20833 A48 2.11579 0.00000 0.00000 0.00000 0.00000 2.11579 A49 2.09186 -0.00000 0.00000 -0.00000 0.00000 2.09186 A50 2.07553 -0.00000 -0.00000 0.00000 -0.00000 2.07553 A51 2.10838 -0.00000 0.00000 -0.00000 0.00000 2.10838 A52 2.09832 0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07639 -0.00000 -0.00000 -0.00000 -0.00000 2.07639 A54 2.09019 -0.00000 0.00000 -0.00000 0.00000 2.09019 A55 2.10031 -0.00000 -0.00000 0.00000 -0.00000 2.10031 A56 2.09266 0.00000 0.00000 -0.00000 0.00000 2.09266 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09549 -0.00000 0.00000 -0.00000 0.00000 2.09549 A59 2.09396 0.00000 -0.00000 0.00000 -0.00000 2.09396 A60 2.09020 0.00000 0.00000 -0.00000 0.00000 2.09020 A61 2.09272 0.00000 0.00000 -0.00000 0.00000 2.09272 A62 2.10026 -0.00000 -0.00000 0.00000 -0.00000 2.10026 A63 2.10810 -0.00000 0.00000 -0.00000 0.00000 2.10810 A64 2.08179 0.00000 0.00000 -0.00000 0.00000 2.08179 A65 2.09327 -0.00000 -0.00000 0.00000 -0.00000 2.09327 A66 2.10319 -0.00000 -0.00000 -0.00000 -0.00000 2.10319 A67 2.13501 0.00000 0.00000 -0.00000 0.00000 2.13501 A68 2.04497 0.00000 -0.00000 0.00000 -0.00000 2.04497 A69 2.08945 -0.00000 -0.00000 -0.00000 -0.00000 2.08945 A70 2.09013 -0.00000 -0.00000 -0.00000 -0.00000 2.09013 A71 2.10361 0.00000 0.00000 0.00000 0.00000 2.10361 A72 2.06888 0.00000 -0.00000 0.00000 -0.00000 2.06888 A73 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-0.00000 -0.00000 -0.00000 -0.00169 D115 0.00455 -0.00000 -0.00000 0.00000 -0.00000 0.00455 D116 3.14117 0.00000 -0.00000 -0.00000 -0.00000 3.14117 D117 -0.00481 -0.00000 -0.00000 -0.00000 -0.00000 -0.00481 D118 3.13355 0.00000 0.00000 -0.00000 0.00000 3.13356 D119 -3.14136 -0.00000 -0.00000 0.00000 -0.00000 -3.14136 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12212 0.00000 0.00000 0.00000 0.00000 3.12212 D122 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D123 -0.01631 0.00000 -0.00000 0.00000 -0.00000 -0.01631 D124 -3.13658 -0.00000 0.00000 -0.00000 0.00000 -3.13658 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 0.000021 0.000004 NO Predicted change in Energy=-3.569799D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901838 8.101476 6.704202 2 9 0 -1.704625 11.027362 3.033243 3 9 0 2.317926 9.179443 -0.077770 4 8 0 1.178728 8.316906 4.486450 5 7 0 1.080394 11.284860 4.982750 6 7 0 2.362984 11.070284 5.339862 7 7 0 2.165368 13.019813 4.214705 8 7 0 -0.479053 7.325824 6.511560 9 7 0 3.573587 4.012765 12.031495 10 6 0 2.969497 12.137813 4.858356 11 6 0 0.983824 12.443674 4.310762 12 6 0 0.046624 10.313047 5.239232 13 6 0 0.063799 9.133621 4.237089 14 6 0 -1.256564 8.316970 4.394168 15 6 0 -1.258385 7.086940 3.485868 16 6 0 -1.425892 7.893478 5.822666 17 6 0 -2.170081 7.374661 8.070929 18 6 0 -0.876431 7.028212 7.795199 19 6 0 2.818875 4.523983 11.315289 20 6 0 0.069649 6.386335 8.713029 21 6 0 -0.205991 6.278588 10.080088 22 6 0 0.689041 5.667146 10.935962 23 6 0 1.889059 5.153213 10.434086 24 6 0 2.177857 5.258771 9.070992 25 6 0 1.273027 5.869934 8.223217 26 6 0 0.190198 9.631057 2.809689 27 6 0 1.219917 9.176783 1.992224 28 6 0 1.314261 9.633881 0.690921 29 6 0 0.417206 10.536736 0.151824 30 6 0 -0.612058 11.000285 0.959349 31 6 0 -0.703513 10.541398 2.257951 32 1 0 4.029049 12.287947 4.982869 33 1 0 0.047249 12.817221 3.931565 34 1 0 1.001546 7.861359 5.326692 35 1 0 -2.084779 8.971391 4.123434 36 1 0 -2.727152 7.231296 8.980373 37 1 0 -1.121329 6.686782 10.484316 38 1 0 0.469756 5.590329 11.990848 39 1 0 3.104869 4.860950 8.684483 40 1 0 1.490015 5.946590 7.168352 41 1 0 1.939325 8.473080 2.378996 42 1 0 0.526710 10.869004 -0.869542 43 1 0 -1.338839 11.711822 0.596618 44 1 0 -0.907937 10.830792 5.206125 45 1 0 0.197122 9.919346 6.241630 46 1 0 -0.406007 6.452278 3.720477 47 1 0 -2.172323 6.512831 3.626473 48 1 0 -1.194022 7.384735 2.440861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844591 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649285 4.215697 4.782661 0.000000 5 N 5.381032 3.409283 5.618997 3.010769 0.000000 6 N 6.196257 4.676300 5.738297 3.116386 1.348558 7 N 7.487603 4.510273 5.761689 4.812965 2.185662 8 N 2.551202 5.225141 7.394476 2.798491 4.521405 9 N 9.328919 12.571103 13.225186 9.010476 10.429966 10 C 7.360145 5.139218 5.791531 4.236094 2.076466 11 C 6.299333 3.296324 5.629765 4.135101 1.343035 12 C 3.966183 2.905771 5.891891 2.415143 1.441834 13 C 3.993367 2.857065 4.868387 1.404375 2.493453 14 C 2.844227 3.065794 5.789565 2.437040 3.823110 15 C 3.753384 3.991356 5.465170 2.907490 5.033197 16 C 1.731700 4.204735 7.105282 2.957839 4.299814 17 C 1.712212 6.239964 9.476325 4.995081 5.949126 18 C 2.538591 6.273382 8.764437 4.102711 5.464256 19 C 8.172339 11.460727 12.317713 7.981816 9.425117 20 C 3.975781 7.546333 9.493911 4.777147 6.239562 21 C 4.689042 8.628718 10.861270 6.112362 7.259504 22 C 6.060376 9.844516 11.674407 6.989794 8.194669 23 C 6.749591 10.109039 11.264705 6.774061 8.244277 24 C 6.283786 9.208947 9.954453 5.600757 7.364231 25 C 4.971588 7.899449 8.997280 4.467661 6.313411 26 C 5.202647 2.364317 3.615052 2.348555 2.872230 27 C 6.351998 3.614043 2.343183 2.638607 3.661516 28 C 7.502220 4.067178 1.343407 4.019805 4.604369 29 C 7.738230 3.611850 2.346847 4.929152 4.933290 30 C 6.830046 2.344243 3.602206 4.779945 4.374143 31 C 5.527658 1.356269 4.054578 3.668433 3.340597 32 H 8.278087 6.185882 6.180680 4.913240 3.114602 33 H 6.214731 2.660760 5.870619 4.673433 2.126149 34 H 4.146275 4.754666 5.716504 0.972072 3.441638 35 H 2.843361 2.357975 6.089106 3.348225 4.013587 36 H 2.443089 7.129098 10.549790 6.052256 6.849072 37 H 4.411443 8.642878 11.384177 6.627364 7.500476 38 H 6.754416 10.701773 12.725919 8.015788 9.050636 39 H 7.106550 9.648439 9.800293 5.768634 7.685568 40 H 4.913994 7.288284 7.977660 3.592756 5.782886 41 H 6.502489 4.497862 2.584180 2.245943 3.927264 42 H 8.762177 4.498407 2.586498 5.968666 5.893116 43 H 7.264995 2.557231 4.498852 5.744074 5.027240 44 H 3.697167 2.322664 6.407237 3.345404 2.051715 45 H 3.622455 3.890769 6.706719 2.571385 2.056593 46 H 4.225121 4.805215 5.411462 2.564165 5.211197 47 H 3.539548 4.577297 6.402701 3.901768 5.932277 48 H 4.648272 3.725636 4.679558 3.268535 5.181230 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844691 6.685059 0.000000 9 N 9.800616 12.008838 7.607229 0.000000 10 C 1.318834 1.356036 6.146610 10.855194 0.000000 11 C 2.201665 1.318032 5.759853 11.721638 2.082381 12 C 2.439070 3.586825 3.289172 9.913015 3.466703 13 C 3.202035 4.418097 2.955679 9.964665 4.225426 14 C 4.645019 5.818810 2.463787 10.009261 5.716109 15 C 5.693736 6.888560 3.133566 10.287188 6.728300 16 C 4.967975 6.462352 1.301272 8.865905 6.185767 17 C 6.454846 8.095327 2.300780 7.744556 7.708664 18 C 5.732437 7.613918 1.376304 6.844106 7.037345 19 C 8.875112 11.091640 6.465482 1.159261 9.984241 20 C 6.211040 8.284321 2.455643 5.378069 7.506472 21 C 7.213163 9.245007 3.729029 4.819456 8.466447 22 C 7.956904 10.070578 4.867339 3.501111 9.165550 23 C 7.822241 10.031971 5.070937 2.586498 9.002264 24 C 6.908639 9.155187 4.228779 3.502167 8.105197 25 C 6.045277 8.245314 2.849416 4.821269 7.313454 26 C 3.632375 4.166417 4.412011 11.316105 4.266774 27 C 4.012310 4.538962 5.170778 11.532294 4.476990 28 C 4.977522 4.960440 6.513289 12.857298 5.135853 29 C 5.566548 5.072351 7.180493 13.915872 5.588298 30 C 5.295722 4.731799 6.659309 13.745452 5.415141 31 C 4.379646 4.266368 5.336993 12.507550 4.775107 32 H 2.094259 2.144530 6.876231 10.879762 1.077355 33 H 3.224549 2.146541 6.090058 12.472464 3.140075 34 H 3.485812 5.403761 1.970504 8.147481 4.730774 35 H 5.066325 5.870417 3.315025 10.915242 6.009330 36 H 7.341706 8.952948 3.340348 7.705038 8.574191 37 H 7.604007 9.498298 4.074761 5.620175 8.837421 38 H 8.823255 10.887641 5.825356 3.481972 9.999535 39 H 7.091736 9.350327 4.862273 3.484480 8.222549 40 H 5.509781 7.694842 2.492166 5.633038 6.771719 41 H 3.961273 4.908534 4.923701 10.758065 4.542989 42 H 6.478357 5.758537 8.249021 14.924082 6.354990 43 H 6.050904 5.203928 7.413687 14.634337 6.075001 44 H 3.282402 3.901272 3.764692 10.637445 4.106548 45 H 2.613197 4.194676 2.693777 8.933687 3.810656 46 H 5.622785 7.070272 2.925503 9.532125 6.709255 47 H 6.653953 7.842345 3.442651 10.483807 7.719862 48 H 5.885556 6.796037 4.133430 11.228559 6.765421 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436324 1.547783 0.000000 14 C 4.696379 2.529180 1.560433 0.000000 15 C 5.865368 3.896806 2.549785 1.529047 0.000000 16 C 5.366271 2.891887 2.504235 1.499542 2.477738 17 C 7.055555 4.643964 4.773101 3.903977 4.683669 18 C 6.702915 4.263231 4.239921 3.656831 4.326623 19 C 10.730904 8.838388 8.884825 8.882447 9.191987 20 C 7.543674 5.242792 5.251824 4.913121 5.438541 21 C 8.526960 6.306707 6.508812 6.130937 6.726417 22 C 9.481640 7.379013 7.568505 7.321340 7.830209 23 C 9.563753 7.550163 7.588017 7.508989 7.869144 24 C 8.701054 6.691057 6.546016 6.559002 6.807610 25 C 7.655390 5.490854 5.291796 5.200811 5.507415 26 C 3.285403 2.527529 1.516868 2.516052 3.004687 27 C 4.012971 3.634663 2.525448 3.555498 3.569369 28 C 4.594276 4.770252 3.793312 4.696534 4.573527 29 C 4.610231 5.105789 4.333937 5.072114 5.081786 30 C 3.982735 4.384467 3.832074 4.406080 4.702691 31 C 3.267995 3.082675 2.547075 3.133268 3.707957 32 H 3.122398 4.452602 5.121442 6.637238 7.566270 33 H 1.077265 2.825045 3.696286 4.708098 5.894017 34 H 4.693617 2.632546 1.919702 2.485205 3.015899 35 H 4.637689 2.754618 2.157690 1.089726 2.154199 36 H 7.921205 5.584547 5.822972 4.937064 5.689262 37 H 8.699783 6.482655 6.813178 6.306005 7.011218 38 H 10.306130 8.250298 8.534665 8.253745 8.806872 39 H 9.006996 7.137785 6.876274 7.026591 7.142731 40 H 7.115767 4.987066 4.558899 4.567110 4.734425 41 H 4.517778 3.892139 2.721474 3.781401 3.656760 42 H 5.433607 6.152779 5.413272 6.115519 6.038226 43 H 4.441311 5.042811 4.676274 5.094425 5.453785 44 H 2.642313 1.086435 2.182589 2.664605 4.135036 45 H 3.274046 1.087406 2.157157 2.844983 4.211323 46 H 6.178746 4.173372 2.770777 2.157402 1.088295 47 H 6.753104 4.686828 3.498804 2.163998 1.088418 48 H 5.816563 4.236165 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598630 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713986 3.015915 2.496426 3.708662 1.398727 22 C 5.964502 4.393017 3.763986 2.446815 2.417087 23 C 6.305803 5.195764 4.257615 1.427237 2.791573 24 C 5.520897 4.937781 3.753298 2.446975 2.417452 25 C 4.140234 3.760636 2.478907 3.709736 1.398107 26 C 3.835226 6.192163 5.724317 10.263400 6.737372 27 C 4.829023 7.189602 6.533418 10.541572 7.367424 28 C 6.072252 8.468130 7.877779 11.884953 8.743559 29 C 6.522444 8.910948 8.509078 12.905198 9.520549 30 C 5.828072 8.133090 7.910506 12.686972 9.048360 31 C 4.498945 6.780101 6.559992 11.430305 7.715592 32 H 7.054998 8.491508 7.722548 10.091739 8.026205 33 H 5.476281 7.188348 7.020931 11.444609 8.013688 34 H 2.477797 4.222195 3.211613 7.092535 3.809384 35 H 2.117408 4.259054 4.326419 9.774867 5.691086 36 H 3.478919 1.076091 2.207045 6.598469 2.933860 37 H 4.824920 2.719833 2.721745 4.570932 2.155494 38 H 6.851601 5.051568 4.634997 2.666802 3.396735 39 H 6.157436 5.875397 4.619373 2.667673 3.397083 40 H 3.755497 4.031170 2.676362 4.581131 2.144024 41 H 4.849690 7.105761 6.273068 9.809501 6.926050 42 H 7.579714 9.970714 9.581139 13.927792 10.589093 43 H 6.472937 8.681432 8.600558 13.558817 9.809219 44 H 3.045688 4.663149 4.600425 9.538703 5.745194 45 H 2.629419 3.927520 3.453223 7.856561 4.313494 46 H 2.745255 4.784264 4.142024 8.473450 5.015593 47 H 2.699372 4.527244 4.395820 9.380057 5.560170 48 H 3.427709 5.714058 5.375585 10.150995 6.475628 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404398 1.382375 0.000000 26 C 8.015903 9.055260 9.003813 7.891235 6.680183 27 C 8.708977 9.622360 9.375601 8.147234 7.054313 28 C 10.085911 11.003942 10.739462 9.492785 8.420479 29 C 10.820841 11.835726 11.699298 10.512295 9.362630 30 C 10.278481 11.387187 11.411156 10.322178 9.090534 31 C 8.922158 10.050145 10.129322 9.089883 7.830306 32 H 8.945926 9.509468 9.230372 8.339604 7.699767 33 H 8.978985 10.029808 10.218222 9.385274 8.257457 34 H 5.153453 6.031263 5.848693 4.709241 3.525525 35 H 6.801673 8.063662 8.378198 7.512119 6.140205 36 H 2.910890 4.235713 5.266984 5.287550 4.292788 37 H 1.080678 2.126283 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862539 3.399314 2.150517 1.080279 2.141602 40 H 3.385980 3.861934 3.384332 2.136881 1.079676 41 H 8.290054 9.091652 8.712550 7.427751 6.432359 42 H 11.895510 12.901767 12.739634 11.533222 10.403170 43 H 10.988156 12.147116 12.256038 11.217131 9.955627 44 H 6.706027 7.876840 8.209121 7.450285 6.202383 45 H 5.305787 6.352948 6.569275 5.800824 4.634868 46 H 6.365126 7.340217 7.213005 6.060431 4.840759 47 H 6.750590 7.895012 8.042822 7.080926 5.780468 48 H 7.781873 8.869203 8.853063 7.736144 6.466575 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380328 32 H 5.149616 5.149225 5.730179 6.281014 6.275878 33 H 3.380929 4.288238 4.716009 4.429889 3.545420 34 H 3.182047 3.591198 4.972926 5.854772 5.615181 35 H 2.708617 3.937671 4.875912 4.948123 4.036924 36 H 7.235132 8.258239 9.529977 9.937616 9.111297 37 H 8.323986 9.154078 10.513233 11.133266 10.468555 38 H 10.034905 10.648844 12.031286 12.830907 12.334176 39 H 8.109404 8.183263 9.480726 10.594543 10.544414 40 H 5.853440 6.107323 7.455475 8.452929 8.277092 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896233 4.194361 5.172797 5.233395 4.260443 45 H 3.444035 4.433391 5.669202 6.124976 5.452127 46 H 3.360005 3.612951 4.718064 5.485960 5.324533 47 H 3.996495 4.612450 5.524010 5.913599 5.448414 48 H 2.664219 3.039706 3.796371 4.215549 3.950413 31 32 33 34 35 31 C 0.000000 32 H 5.733476 0.000000 33 H 2.923011 4.152120 0.000000 34 H 4.416674 5.373888 5.236185 0.000000 35 H 2.802293 7.008356 4.401450 3.493623 0.000000 36 H 7.761628 9.337881 8.024358 5.258285 5.199080 37 H 9.094268 9.389641 9.049110 5.699764 6.827041 38 H 10.982665 10.326588 10.833214 7.060549 8.936074 39 H 9.384646 8.349632 9.759176 4.970028 8.039362 40 H 7.073603 7.171878 7.730713 2.701231 5.585704 41 H 3.358152 5.069548 4.986179 3.153180 4.414158 42 H 3.376682 6.966382 5.203466 6.903964 5.945639 43 H 2.129215 6.955957 3.776906 6.532769 4.528225 44 H 2.969389 5.152375 2.546131 3.532449 2.452458 45 H 4.131318 4.677436 3.708981 2.391552 3.254603 46 H 4.352976 7.437634 6.384552 2.558641 3.053945 47 H 4.501068 8.581887 6.690658 3.844830 2.509811 48 H 3.199778 7.601563 5.768436 3.657282 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266497 0.000000 38 H 4.687852 2.450184 0.000000 39 H 6.302267 4.943056 4.290438 0.000000 40 H 4.766381 4.285162 4.942096 2.466784 0.000000 41 H 8.179011 8.846167 10.141873 7.359697 5.433504 42 H 10.992787 12.211351 13.901700 11.576831 9.474484 43 H 9.606762 11.093462 13.060328 11.493239 9.188471 44 H 5.523665 6.713990 8.682912 7.990031 5.784111 45 H 4.824698 5.494376 7.201960 6.325338 4.279390 46 H 5.801819 6.805600 8.361158 6.284897 3.967173 47 H 5.430311 6.940090 8.820111 7.494060 5.126232 48 H 6.718575 8.074007 9.858514 7.989541 5.623298 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653855 6.242868 4.712690 0.000000 45 H 4.477376 7.181869 6.118685 1.767529 0.000000 46 H 3.373988 6.437834 6.188011 4.650858 4.329035 47 H 4.722756 6.817270 6.074884 4.768518 4.904861 48 H 3.317557 5.104882 4.705942 4.427623 4.775498 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390044 0.0703934 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4046605716 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3648154188 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000034 -0.000000 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1365. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2387 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3010 1522. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000015 0.000004331 0.000001446 2 9 0.000002394 0.000003545 0.000001634 3 9 -0.000001775 -0.000001421 -0.000000796 4 8 -0.000000773 -0.000000957 -0.000000445 5 7 0.000003775 -0.000000807 0.000000292 6 7 0.000003683 -0.000002916 -0.000000334 7 7 0.000005640 -0.000002277 0.000000206 8 7 -0.000001211 0.000000881 0.000000141 9 7 -0.000003225 -0.000006327 -0.000002701 10 6 0.000004884 -0.000003747 -0.000000267 11 6 0.000005043 -0.000000595 0.000000642 12 6 0.000002434 0.000000428 0.000000606 13 6 0.000000291 0.000000664 0.000000264 14 6 -0.000000816 0.000002552 0.000000744 15 6 -0.000003026 0.000002781 0.000000399 16 6 -0.000000772 0.000002443 0.000000675 17 6 -0.000000318 0.000002901 0.000000917 18 6 -0.000000983 0.000001116 0.000000260 19 6 -0.000002922 -0.000005011 -0.000002285 20 6 -0.000001495 -0.000000432 -0.000000429 21 6 -0.000000932 -0.000000404 -0.000000339 22 6 -0.000001413 -0.000001898 -0.000000905 23 6 -0.000002391 -0.000003492 -0.000001636 24 6 -0.000002917 -0.000003566 -0.000001719 25 6 -0.000002459 -0.000002059 -0.000001090 26 6 0.000000340 0.000000865 0.000000327 27 6 -0.000000758 -0.000000385 -0.000000266 28 6 -0.000000715 -0.000000218 -0.000000168 29 6 0.000000301 0.000001238 0.000000458 30 6 0.000001331 0.000002521 0.000001080 31 6 0.000001300 0.000002308 0.000001034 32 1 0.000005180 -0.000005157 -0.000000844 33 1 0.000005448 0.000000790 0.000001256 34 1 -0.000001019 -0.000000909 -0.000000503 35 1 -0.000000009 0.000003805 0.000001292 36 1 -0.000000139 0.000003488 0.000001172 37 1 -0.000000179 0.000000807 0.000000248 38 1 -0.000001008 -0.000001853 -0.000000816 39 1 -0.000003683 -0.000004785 -0.000002278 40 1 -0.000002851 -0.000002094 -0.000001227 41 1 -0.000001592 -0.000001496 -0.000000805 42 1 0.000000270 0.000001341 0.000000496 43 1 0.000002191 0.000003635 0.000001628 44 1 0.000003161 0.000001851 0.000001193 45 1 0.000002384 -0.000000007 0.000000436 46 1 -0.000003808 0.000001504 -0.000000164 47 1 -0.000003769 0.000004061 0.000000714 48 1 -0.000003102 0.000002957 0.000000457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006327 RMS 0.000002236 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 0.000000021 Search for a local minimum. Step number 179 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 DE= -3.64D-11 DEPred=-3.57D-11 R= 1.02D+00 Trust test= 1.02D+00 RLast= 8.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-4.01661822D-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= 2.11052726D-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 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 -0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 -0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 -0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 -0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 -0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 -0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 -0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 -0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 -0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 -0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 -0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 -0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85595 -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 0.000038 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-9.367307D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901836 8.101478 6.704201 2 9 0 -1.704625 11.027360 3.033244 3 9 0 2.317928 9.179447 -0.077770 4 8 0 1.178730 8.316905 4.486449 5 7 0 1.080392 11.284860 4.982750 6 7 0 2.362984 11.070285 5.339857 7 7 0 2.165359 13.019817 4.214708 8 7 0 -0.479053 7.325821 6.511559 9 7 0 3.573585 4.012764 12.031496 10 6 0 2.969493 12.137817 4.858353 11 6 0 0.983817 12.443676 4.310767 12 6 0 0.046624 10.313044 5.239232 13 6 0 0.063801 9.133619 4.237088 14 6 0 -1.256562 8.316968 4.394166 15 6 0 -1.258382 7.086938 3.485867 16 6 0 -1.425891 7.893476 5.822665 17 6 0 -2.170079 7.374663 8.070929 18 6 0 -0.876431 7.028212 7.795199 19 6 0 2.818873 4.523982 11.315289 20 6 0 0.069649 6.386334 8.713029 21 6 0 -0.205986 6.278598 10.080089 22 6 0 0.689045 5.667156 10.935963 23 6 0 1.889058 5.153212 10.434086 24 6 0 2.177851 5.258759 9.070990 25 6 0 1.273022 5.869923 8.223215 26 6 0 0.190199 9.631057 2.809689 27 6 0 1.219919 9.176784 1.992224 28 6 0 1.314264 9.633884 0.690922 29 6 0 0.417208 10.536739 0.151826 30 6 0 -0.612056 11.000287 0.959351 31 6 0 -0.703511 10.541398 2.257952 32 1 0 4.029045 12.287953 4.982862 33 1 0 0.047240 12.817222 3.931574 34 1 0 1.001547 7.861357 5.326691 35 1 0 -2.084778 8.971388 4.123432 36 1 0 -2.727151 7.231300 8.980374 37 1 0 -1.121320 6.686801 10.484318 38 1 0 0.469764 5.590347 11.990851 39 1 0 3.104859 4.860930 8.684480 40 1 0 1.490006 5.946571 7.168349 41 1 0 1.939327 8.473081 2.378995 42 1 0 0.526712 10.869008 -0.869540 43 1 0 -1.338838 11.711824 0.596620 44 1 0 -0.907937 10.830788 5.206127 45 1 0 0.197124 9.919343 6.241630 46 1 0 -0.406005 6.452275 3.720476 47 1 0 -2.172321 6.512829 3.626471 48 1 0 -1.194019 7.384733 2.440860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844587 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649285 4.215697 4.782662 0.000000 5 N 5.381028 3.409281 5.618996 3.010771 0.000000 6 N 6.196255 4.676296 5.738291 3.116387 1.348558 7 N 7.487597 4.510268 5.761691 4.812969 2.185662 8 N 2.551202 5.225140 7.394477 2.798492 4.521406 9 N 9.328919 12.571101 13.225189 9.010476 10.429967 10 C 7.360142 5.139213 5.791528 4.236096 2.076466 11 C 6.299326 3.296321 5.629769 4.135106 1.343035 12 C 3.966179 2.905770 5.891891 2.415143 1.441834 13 C 3.993365 2.857065 4.868387 1.404375 2.493453 14 C 2.844227 3.065794 5.789566 2.437040 3.823110 15 C 3.753386 3.991356 5.465172 2.907490 5.033197 16 C 1.731700 4.204734 7.105283 2.957839 4.299814 17 C 1.712212 6.239960 9.476326 4.995081 5.949122 18 C 2.538591 6.273380 8.764438 4.102711 5.464254 19 C 8.172339 11.460725 12.317715 7.981816 9.425118 20 C 3.975781 7.546331 9.493913 4.777147 6.239562 21 C 4.689042 8.628712 10.861269 6.112359 7.259497 22 C 6.060376 9.844512 11.674407 6.989792 8.194663 23 C 6.749591 10.109037 11.264707 6.774061 8.244278 24 C 6.283785 9.208949 9.954458 5.600760 7.364239 25 C 4.971587 7.899451 8.997285 4.467665 6.313419 26 C 5.202646 2.364317 3.615052 2.348556 2.872229 27 C 6.351998 3.614043 2.343183 2.638608 3.661516 28 C 7.502220 4.067178 1.343407 4.019805 4.604368 29 C 7.738229 3.611850 2.346847 4.929152 4.933287 30 C 6.830044 2.344243 3.602206 4.779945 4.374140 31 C 5.527656 1.356269 4.054578 3.668434 3.340594 32 H 8.278085 6.185876 6.180673 4.913242 3.114602 33 H 6.214721 2.660758 5.870628 4.673437 2.126148 34 H 4.146275 4.754665 5.716505 0.972072 3.441640 35 H 2.843361 2.357975 6.089106 3.348225 4.013587 36 H 2.443089 7.129094 10.549790 6.052255 6.849068 37 H 4.411443 8.642869 11.384174 6.627359 7.500462 38 H 6.754416 10.701766 12.725917 8.015784 9.050626 39 H 7.106549 9.648443 9.800300 5.768639 7.685581 40 H 4.913994 7.288290 7.977668 3.592765 5.782902 41 H 6.502489 4.497863 2.584180 2.245944 3.927265 42 H 8.762176 4.498407 2.586498 5.968667 5.893114 43 H 7.264992 2.557231 4.498852 5.744075 5.027236 44 H 3.697160 2.322664 6.407238 3.345403 2.051715 45 H 3.622453 3.890769 6.706718 2.571384 2.056594 46 H 4.225122 4.805216 5.411465 2.564165 5.211198 47 H 3.539551 4.577297 6.402702 3.901768 5.932277 48 H 4.648274 3.725637 4.679559 3.268534 5.181230 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844695 6.685060 0.000000 9 N 9.800622 12.008842 7.607229 0.000000 10 C 1.318834 1.356036 6.146614 10.855201 0.000000 11 C 2.201665 1.318032 5.759853 11.721639 2.082381 12 C 2.439070 3.586825 3.289172 9.913013 3.466703 13 C 3.202033 4.418098 2.955679 9.964664 4.225426 14 C 4.645019 5.818810 2.463786 10.009261 5.716109 15 C 5.693736 6.888561 3.133565 10.287188 6.728300 16 C 4.967977 6.462351 1.301272 8.865905 6.185768 17 C 6.454846 8.095322 2.300780 7.744556 7.708663 18 C 5.732439 7.613917 1.376304 6.844106 7.037347 19 C 8.875117 11.091643 6.465481 1.159261 9.984247 20 C 6.211043 8.284321 2.455642 5.378069 7.506475 21 C 7.213159 9.244999 3.729028 4.819456 8.466442 22 C 7.956901 10.070571 4.867338 3.501111 9.165547 23 C 7.822246 10.031973 5.070937 2.586498 9.002269 24 C 6.908651 9.155198 4.228779 3.502167 8.105211 25 C 6.045290 8.245325 2.849416 4.821269 7.313467 26 C 3.632371 4.166417 4.412012 11.316105 4.266772 27 C 4.012305 4.538965 5.170779 11.532295 4.476988 28 C 4.977516 4.960441 6.513290 12.857299 5.135849 29 C 5.566541 5.072349 7.180493 13.915873 5.588292 30 C 5.295715 4.731796 6.659309 13.745452 5.415135 31 C 4.379641 4.266366 5.336993 12.507549 4.775102 32 H 2.094259 2.144530 6.876235 10.879772 1.077355 33 H 3.224549 2.146541 6.090057 12.472463 3.140075 34 H 3.485814 5.403765 1.970504 8.147481 4.730778 35 H 5.066324 5.870415 3.315025 10.915241 6.009328 36 H 7.341705 8.952941 3.340348 7.705037 8.574189 37 H 7.603997 9.498282 4.074760 5.620175 8.837409 38 H 8.823249 10.887629 5.825356 3.481972 9.999527 39 H 7.091754 9.350346 4.862273 3.484480 8.222570 40 H 5.509802 7.694862 2.492167 5.633038 6.771741 41 H 3.961270 4.908538 4.923703 10.758067 4.542989 42 H 6.478350 5.758535 8.249022 14.924083 6.354983 43 H 6.050897 5.203923 7.413687 14.634337 6.074994 44 H 3.282403 3.901271 3.764689 10.637441 4.106548 45 H 2.613199 4.194675 2.693777 8.933684 3.810657 46 H 5.622785 7.070275 2.925502 9.532125 6.709257 47 H 6.653953 7.842346 3.442651 10.483807 7.719862 48 H 5.885554 6.796038 4.133429 11.228558 6.765420 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436326 1.547783 0.000000 14 C 4.696379 2.529180 1.560433 0.000000 15 C 5.865370 3.896805 2.549785 1.529047 0.000000 16 C 5.366269 2.891886 2.504234 1.499542 2.477739 17 C 7.055549 4.643960 4.773100 3.903977 4.683670 18 C 6.702912 4.263228 4.239920 3.656831 4.326624 19 C 10.730905 8.838386 8.884825 8.882447 9.191986 20 C 7.543673 5.242789 5.251824 4.913121 5.438542 21 C 8.526951 6.306699 6.508808 6.130936 6.726419 22 C 9.481632 7.379006 7.568502 7.321339 7.830210 23 C 9.563753 7.550162 7.588016 7.508989 7.869144 24 C 8.701062 6.691061 6.546018 6.559003 6.807609 25 C 7.655398 5.490859 5.291799 5.200811 5.507413 26 C 3.285406 2.527529 1.516868 2.516052 3.004687 27 C 4.012976 3.634663 2.525448 3.555498 3.569370 28 C 4.594280 4.770251 3.793312 4.696534 4.573528 29 C 4.610233 5.105789 4.333937 5.072115 5.081787 30 C 3.982735 4.384467 3.832074 4.406081 4.702693 31 C 3.267995 3.082675 2.547075 3.133268 3.707958 32 H 3.122399 4.452602 5.121441 6.637238 7.566269 33 H 1.077265 2.825045 3.696289 4.708098 5.894020 34 H 4.693620 2.632546 1.919702 2.485205 3.015898 35 H 4.637688 2.754618 2.157690 1.089726 2.154199 36 H 7.921198 5.584542 5.822971 4.937064 5.689264 37 H 8.699766 6.482642 6.813172 6.306004 7.011220 38 H 10.306117 8.250289 8.534660 8.253744 8.806874 39 H 9.007010 7.137793 6.876279 7.026592 7.142728 40 H 7.115783 4.987076 4.558906 4.567111 4.734421 41 H 4.517784 3.892139 2.721474 3.781401 3.656761 42 H 5.433609 6.152778 5.413272 6.115520 6.038227 43 H 4.441309 5.042811 4.676274 5.094426 5.453787 44 H 2.642312 1.086435 2.182589 2.664603 4.135036 45 H 3.274045 1.087406 2.157157 2.844984 4.211324 46 H 6.178749 4.173372 2.770778 2.157402 1.088295 47 H 6.753104 4.686827 3.498804 2.163998 1.088418 48 H 5.816565 4.236165 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598629 5.684846 0.000000 20 C 3.586408 2.530903 1.466113 4.218809 0.000000 21 C 4.713985 3.015915 2.496426 3.708662 1.398726 22 C 5.964502 4.393017 3.763986 2.446815 2.417086 23 C 6.305802 5.195763 4.257615 1.427237 2.791573 24 C 5.520898 4.937780 3.753298 2.446975 2.417452 25 C 4.140234 3.760636 2.478907 3.709736 1.398107 26 C 3.835226 6.192162 5.724317 10.263400 6.737372 27 C 4.829024 7.189602 6.533418 10.541573 7.367425 28 C 6.072253 8.468130 7.877780 11.884954 8.743560 29 C 6.522444 8.910947 8.509078 12.905199 9.520549 30 C 5.828072 8.133088 7.910505 12.686972 9.048359 31 C 4.498945 6.780098 6.559991 11.430304 7.715592 32 H 7.054999 8.491508 7.722551 10.091749 8.026210 33 H 5.476278 7.188339 7.020926 11.444607 8.013684 34 H 2.477798 4.222195 3.211613 7.092535 3.809384 35 H 2.117408 4.259053 4.326419 9.774867 5.691086 36 H 3.478919 1.076091 2.207045 6.598468 2.933859 37 H 4.824918 2.719834 2.721745 4.570932 2.155494 38 H 6.851601 5.051569 4.634997 2.666802 3.396735 39 H 6.157437 5.875396 4.619372 2.667673 3.397083 40 H 3.755498 4.031169 2.676361 4.581131 2.144024 41 H 4.849691 7.105762 6.273069 9.809503 6.926052 42 H 7.579714 9.970713 9.581139 13.927793 10.589093 43 H 6.472936 8.681429 8.600556 13.558816 9.809218 44 H 3.045684 4.663141 4.600420 9.538699 5.745189 45 H 2.629420 3.927516 3.453221 7.856558 4.313492 46 H 2.745255 4.784265 4.142024 8.473449 5.015593 47 H 2.699373 4.527248 4.395821 9.380057 5.560171 48 H 3.427709 5.714059 5.375585 10.150995 6.475628 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015900 9.055258 9.003813 7.891238 6.680187 27 C 8.708975 9.622359 9.375602 8.147238 7.054318 28 C 10.085909 11.003940 10.739463 9.492789 8.420484 29 C 10.820839 11.835724 11.699299 10.512299 9.362634 30 C 10.278477 11.387184 11.411155 10.322181 9.090538 31 C 8.922154 10.050141 10.129321 9.089885 7.830308 32 H 8.945924 9.509467 9.230380 8.339621 7.699783 33 H 8.978973 10.029797 10.218220 9.385279 8.257463 34 H 5.153451 6.031261 5.848693 4.709244 3.525529 35 H 6.801671 8.063661 8.378198 7.512120 6.140205 36 H 2.910890 4.235714 5.266983 5.287548 4.292787 37 H 1.080678 2.126283 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862539 3.399314 2.150516 1.080279 2.141602 40 H 3.385980 3.861934 3.384332 2.136881 1.079676 41 H 8.290053 9.091652 8.712551 7.427756 6.432364 42 H 11.895507 12.901765 12.739634 11.533226 10.403174 43 H 10.988152 12.147112 12.256037 11.217134 9.955630 44 H 6.706017 7.876831 8.209117 7.450286 6.202385 45 H 5.305779 6.352940 6.569272 5.800828 4.634872 46 H 6.365127 7.340218 7.213005 6.060428 4.840756 47 H 6.750594 7.895015 8.042822 7.080924 5.780465 48 H 7.781874 8.869204 8.853062 7.736142 6.466573 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385750 1.380329 32 H 5.149613 5.149221 5.730172 6.281005 6.275870 33 H 3.380934 4.288245 4.716018 4.429896 3.545425 34 H 3.182047 3.591199 4.972927 5.854772 5.615181 35 H 2.708616 3.937671 4.875911 4.948122 4.036923 36 H 7.235130 8.258239 9.529977 9.937615 9.111295 37 H 8.323980 9.154074 10.513228 11.133260 10.468548 38 H 10.034900 10.648841 12.031283 12.830903 12.334171 39 H 8.109410 8.183269 9.480733 10.594549 10.544420 40 H 5.853447 6.107331 7.455483 8.452936 8.277099 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400768 3.862819 3.371302 2.159251 1.079847 44 H 2.896234 4.194362 5.172798 5.233396 4.260444 45 H 3.444034 4.433391 5.669201 6.124976 5.452126 46 H 3.360007 3.612953 4.718067 5.485963 5.324536 47 H 3.996496 4.612451 5.524011 5.913600 5.448416 48 H 2.664220 3.039706 3.796373 4.215551 3.950415 31 32 33 34 35 31 C 0.000000 32 H 5.733470 0.000000 33 H 2.923015 4.152120 0.000000 34 H 4.416674 5.373891 5.236187 0.000000 35 H 2.802293 7.008355 4.401449 3.493623 0.000000 36 H 7.761625 9.337880 8.024347 5.258285 5.199080 37 H 9.094261 9.389631 9.049091 5.699760 6.827039 38 H 10.982660 10.326582 10.833199 7.060546 8.936073 39 H 9.384651 8.349657 9.759188 4.970033 8.039363 40 H 7.073610 7.171903 7.730726 2.701240 5.585706 41 H 3.358152 5.069546 4.986187 3.153181 4.414158 42 H 3.376682 6.966373 5.203473 6.903964 5.945638 43 H 2.129215 6.955948 3.776909 6.532769 4.528224 44 H 2.969390 5.152375 2.546129 3.532448 2.452457 45 H 4.131318 4.677437 3.708979 2.391551 3.254605 46 H 4.352978 7.437635 6.384555 2.558641 3.053945 47 H 4.501068 8.581887 6.690659 3.844830 2.509810 48 H 3.199780 7.601561 5.768440 3.657281 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266499 0.000000 38 H 4.687853 2.450184 0.000000 39 H 6.302265 4.943057 4.290438 0.000000 40 H 4.766379 4.285162 4.942096 2.466784 0.000000 41 H 8.179012 8.846164 10.141871 7.359704 5.433512 42 H 10.992786 12.211345 13.901697 11.576837 9.474491 43 H 9.606760 11.093455 13.060322 11.493245 9.188477 44 H 5.523657 6.713975 8.682900 7.990036 5.784118 45 H 4.824695 5.494363 7.201950 6.325345 4.279400 46 H 5.801820 6.805603 8.361160 6.284893 3.967168 47 H 5.430315 6.940096 8.820116 7.494055 5.126225 48 H 6.718577 8.074008 9.858515 7.989539 5.623295 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653856 6.242869 4.712691 0.000000 45 H 4.477376 7.181868 6.118685 1.767529 0.000000 46 H 3.373990 6.437837 6.188013 4.650857 4.329035 47 H 4.722757 6.817272 6.074885 4.768516 4.904861 48 H 3.317557 5.104884 4.705944 4.427623 4.775498 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390045 0.0703933 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4047458991 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3649007445 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000006 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3264. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 2941 2489. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3264. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2806 858. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000001 0.000004319 0.000001484 2 9 0.000002404 0.000003531 0.000001630 3 9 -0.000001757 -0.000001434 -0.000000806 4 8 -0.000000729 -0.000000981 -0.000000480 5 7 0.000003610 -0.000000987 0.000000349 6 7 0.000003575 -0.000002817 -0.000000283 7 7 0.000005835 -0.000002278 0.000000256 8 7 -0.000001201 0.000000927 0.000000043 9 7 -0.000003223 -0.000006333 -0.000002705 10 6 0.000004892 -0.000003610 -0.000000412 11 6 0.000005132 -0.000000713 0.000000654 12 6 0.000002460 0.000000471 0.000000608 13 6 0.000000198 0.000000744 0.000000292 14 6 -0.000000786 0.000002568 0.000000713 15 6 -0.000003035 0.000002780 0.000000409 16 6 -0.000000707 0.000002412 0.000000719 17 6 -0.000000393 0.000002928 0.000000934 18 6 -0.000001017 0.000001141 0.000000217 19 6 -0.000003026 -0.000004936 -0.000002379 20 6 -0.000001478 -0.000000446 -0.000000441 21 6 -0.000000952 -0.000000429 -0.000000243 22 6 -0.000001334 -0.000001955 -0.000000934 23 6 -0.000002337 -0.000003533 -0.000001561 24 6 -0.000002924 -0.000003554 -0.000001616 25 6 -0.000002392 -0.000002062 -0.000001136 26 6 0.000000304 0.000000867 0.000000362 27 6 -0.000000764 -0.000000392 -0.000000240 28 6 -0.000000756 -0.000000164 -0.000000218 29 6 0.000000301 0.000001221 0.000000474 30 6 0.000001342 0.000002496 0.000001123 31 6 0.000001326 0.000002314 0.000000997 32 1 0.000005148 -0.000005162 -0.000000841 33 1 0.000005409 0.000000820 0.000001229 34 1 -0.000001017 -0.000000926 -0.000000493 35 1 -0.000000010 0.000003797 0.000001298 36 1 -0.000000137 0.000003482 0.000001166 37 1 -0.000000196 0.000000790 0.000000239 38 1 -0.000001030 -0.000001864 -0.000000839 39 1 -0.000003681 -0.000004762 -0.000002291 40 1 -0.000002851 -0.000002073 -0.000001228 41 1 -0.000001569 -0.000001515 -0.000000788 42 1 0.000000270 0.000001334 0.000000506 43 1 0.000002191 0.000003632 0.000001629 44 1 0.000003194 0.000001850 0.000001198 45 1 0.000002382 -0.000000008 0.000000411 46 1 -0.000003807 0.000001504 -0.000000166 47 1 -0.000003768 0.000004058 0.000000711 48 1 -0.000003099 0.000002951 0.000000451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006333 RMS 0.000002235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000033 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 Trust test= 0.00D+00 RLast= 2.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-2.31270063D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052727D-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 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65389 R6 1.83695 0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 -0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 -0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 -0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 -0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 -0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 -0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 -0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 -0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 -0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 -0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 -0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 -0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85595 -0.00000 0.00000 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-0.01043 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D103 -0.00195 -0.00000 0.00000 0.00000 0.00000 -0.00195 D104 3.13706 0.00000 0.00000 0.00000 0.00000 3.13706 D105 0.02911 0.00000 0.00000 0.00000 0.00000 0.02911 D106 -3.13400 0.00000 0.00000 0.00000 0.00000 -3.13400 D107 -3.11849 -0.00000 0.00000 -0.00000 -0.00000 -3.11849 D108 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D109 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D110 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D111 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D112 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D113 -3.13831 -0.00000 0.00000 -0.00000 -0.00000 -3.13831 D114 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00169 D115 0.00455 0.00000 0.00000 -0.00000 -0.00000 0.00455 D116 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D117 -0.00481 -0.00000 0.00000 -0.00000 -0.00000 -0.00481 D118 3.13356 0.00000 0.00000 0.00000 0.00000 3.13356 D119 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12212 0.00000 0.00000 0.00000 0.00000 3.12212 D122 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D123 -0.01631 0.00000 0.00000 -0.00000 -0.00000 -0.01631 D124 -3.13658 -0.00000 0.00000 0.00000 0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.021939D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901838 8.101481 6.704207 2 9 0 -1.704628 11.027364 3.033239 3 9 0 2.317919 9.179431 -0.077771 4 8 0 1.178727 8.316914 4.486453 5 7 0 1.080398 11.284863 4.982749 6 7 0 2.362983 11.070289 5.339880 7 7 0 2.165384 13.019804 4.214696 8 7 0 -0.479053 7.325831 6.511564 9 7 0 3.573589 4.012759 12.031489 10 6 0 2.969504 12.137810 4.858367 11 6 0 0.983838 12.443669 4.310745 12 6 0 0.046622 10.313055 5.239230 13 6 0 0.063797 9.133627 4.237090 14 6 0 -1.256565 8.316976 4.394172 15 6 0 -1.258387 7.086945 3.485874 16 6 0 -1.425892 7.893485 5.822671 17 6 0 -2.170081 7.374663 8.070932 18 6 0 -0.876431 7.028216 7.795202 19 6 0 2.818877 4.523978 11.315284 20 6 0 0.069650 6.386336 8.713030 21 6 0 -0.206002 6.278562 10.080085 22 6 0 0.689031 5.667118 10.935957 23 6 0 1.889061 5.153210 10.434084 24 6 0 2.177869 5.258794 9.070994 25 6 0 1.273039 5.869959 8.223221 26 6 0 0.190195 9.631058 2.809689 27 6 0 1.219913 9.176780 1.992224 28 6 0 1.314256 9.633873 0.690919 29 6 0 0.417201 10.536726 0.151820 30 6 0 -0.612062 11.000279 0.959344 31 6 0 -0.703516 10.541397 2.257947 32 1 0 4.029054 12.287944 4.982891 33 1 0 0.047269 12.817214 3.931533 34 1 0 1.001544 7.861367 5.326696 35 1 0 -2.084781 8.971396 4.123438 36 1 0 -2.727153 7.231297 8.980377 37 1 0 -1.121349 6.686735 10.484312 38 1 0 0.469737 5.590280 11.990839 39 1 0 3.104890 4.860993 8.684487 40 1 0 1.490036 5.946635 7.168359 41 1 0 1.939321 8.473078 2.378998 42 1 0 0.526704 10.868989 -0.869548 43 1 0 -1.338844 11.711814 0.596610 44 1 0 -0.907936 10.830804 5.206119 45 1 0 0.197116 9.919357 6.241629 46 1 0 -0.406009 6.452283 3.720482 47 1 0 -2.172325 6.512835 3.626482 48 1 0 -1.194027 7.384737 2.440866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844596 0.000000 3 F 8.625722 5.410557 0.000000 4 O 4.649286 4.215698 4.782661 0.000000 5 N 5.381036 3.409290 5.619001 3.010765 0.000000 6 N 6.196253 4.676312 5.738320 3.116388 1.348558 7 N 7.487610 4.510283 5.761684 4.812953 2.185662 8 N 2.551202 5.225144 7.394473 2.798491 4.521405 9 N 9.328920 12.571109 13.225180 9.010476 10.429969 10 C 7.360145 5.139231 5.791548 4.236089 2.076466 11 C 6.299344 3.296330 5.629751 4.135089 1.343035 12 C 3.966187 2.905772 5.891893 2.415143 1.441834 13 C 3.993368 2.857066 4.868387 1.404376 2.493452 14 C 2.844227 3.065795 5.789563 2.437040 3.823110 15 C 3.753383 3.991355 5.465166 2.907491 5.033197 16 C 1.731700 4.204738 7.105280 2.957839 4.299814 17 C 1.712212 6.239970 9.476324 4.995082 5.949131 18 C 2.538591 6.273388 8.764435 4.102711 5.464259 19 C 8.172340 11.460733 12.317707 7.981816 9.425120 20 C 3.975781 7.546339 9.493908 4.777147 6.239566 21 C 4.689042 8.628733 10.861273 6.112370 7.259525 22 C 6.060377 9.844531 11.674409 6.989801 8.194688 23 C 6.749592 10.109045 11.264700 6.774061 8.244281 24 C 6.283787 9.208945 9.954442 5.600749 7.364218 25 C 4.971588 7.899445 8.997269 4.467652 6.313395 26 C 5.202649 2.364317 3.615052 2.348555 2.872233 27 C 6.351998 3.614043 2.343183 2.638607 3.661518 28 C 7.502220 4.067178 1.343407 4.019804 4.604374 29 C 7.738231 3.611850 2.346847 4.929152 4.933297 30 C 6.830048 2.344242 3.602206 4.779945 4.374151 31 C 5.527661 1.356269 4.054578 3.668434 3.340604 32 H 8.278084 6.185896 6.180707 4.913237 3.114602 33 H 6.214748 2.660759 5.870591 4.673418 2.126149 34 H 4.146274 4.754666 5.716502 0.972072 3.441634 35 H 2.843361 2.357977 6.089106 3.348225 4.013589 36 H 2.443089 7.129105 10.549788 6.052256 6.849078 37 H 4.411444 8.642902 11.384186 6.627378 7.500511 38 H 6.754415 10.701792 12.725924 8.015798 9.050664 39 H 7.106551 9.648430 9.800276 5.768620 7.685542 40 H 4.913996 7.288272 7.977642 3.592736 5.782852 41 H 6.502487 4.497862 2.584180 2.245942 3.927264 42 H 8.762179 4.498407 2.586498 5.968666 5.893124 43 H 7.264998 2.557231 4.498852 5.744074 5.027249 44 H 3.697177 2.322663 6.407236 3.345404 2.051715 45 H 3.622454 3.890769 6.706722 2.571386 2.056593 46 H 4.225120 4.805214 5.411456 2.564165 5.211195 47 H 3.539545 4.577297 6.402696 3.901768 5.932277 48 H 4.648271 3.725634 4.679554 3.268538 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844686 6.685056 0.000000 9 N 9.800609 12.008837 7.607229 0.000000 10 C 1.318834 1.356036 6.146605 10.855186 0.000000 11 C 2.201665 1.318032 5.759854 11.721644 2.082380 12 C 2.439070 3.586825 3.289176 9.913023 3.466702 13 C 3.202040 4.418093 2.955680 9.964667 4.225427 14 C 4.645021 5.818809 2.463787 10.009261 5.716110 15 C 5.693741 6.888556 3.133564 10.287183 6.728301 16 C 4.967972 6.462352 1.301272 8.865905 6.185765 17 C 6.454841 8.095334 2.300780 7.744557 7.708663 18 C 5.732431 7.613921 1.376304 6.844106 7.037341 19 C 8.875105 11.091639 6.465481 1.159261 9.984233 20 C 6.211033 8.284323 2.455643 5.378069 7.506466 21 C 7.213173 9.245031 3.729031 4.819456 8.466461 22 C 7.956912 10.070598 4.867340 3.501110 9.165561 23 C 7.822234 10.031971 5.070937 2.586497 9.002256 24 C 6.908614 9.155165 4.228777 3.502166 8.105169 25 C 6.045251 8.245291 2.849414 4.821269 7.313425 26 C 3.632390 4.166415 4.412012 11.316106 4.266784 27 C 4.012329 4.538957 5.170776 11.532291 4.477001 28 C 4.977544 4.960438 6.513288 12.857295 5.135870 29 C 5.566572 5.072355 7.180492 13.915871 5.588319 30 C 5.295742 4.731808 6.659310 13.745454 5.415161 31 C 4.379663 4.266375 5.336994 12.507553 4.775122 32 H 2.094258 2.144530 6.876223 10.879746 1.077355 33 H 3.224549 2.146541 6.090063 12.472476 3.140075 34 H 3.485810 5.403752 1.970503 8.147482 4.730768 35 H 5.066328 5.870420 3.315025 10.915242 6.009334 36 H 7.341700 8.952957 3.340348 7.705039 8.574190 37 H 7.604031 9.498339 4.074765 5.620174 8.837451 38 H 8.823273 10.887674 5.825358 3.481972 9.999557 39 H 7.091698 9.350289 4.862270 3.484480 8.222505 40 H 5.509737 7.694799 2.492162 5.633037 6.771671 41 H 3.961289 4.908523 4.923699 10.758060 4.542995 42 H 6.478382 5.758543 8.249020 14.924080 6.355013 43 H 6.050924 5.203941 7.413688 14.634340 6.075023 44 H 3.282401 3.901274 3.764700 10.637457 4.106548 45 H 2.613192 4.194676 2.693779 8.933697 3.810654 46 H 5.622787 7.070264 2.925501 9.532120 6.709253 47 H 6.653956 7.842344 3.442648 10.483799 7.719863 48 H 5.885566 6.796035 4.133429 11.228555 6.765427 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436318 1.547783 0.000000 14 C 4.696377 2.529180 1.560432 0.000000 15 C 5.865363 3.896806 2.549785 1.529047 0.000000 16 C 5.366273 2.891889 2.504235 1.499542 2.477738 17 C 7.055567 4.643970 4.773103 3.903977 4.683666 18 C 6.702923 4.263238 4.239923 3.656831 4.326621 19 C 10.730910 8.838396 8.884827 8.882447 9.191982 20 C 7.543682 5.242799 5.251827 4.913121 5.438538 21 C 8.526988 6.306729 6.508823 6.130940 6.726411 22 C 9.481665 7.379032 7.568515 7.321342 7.830202 23 C 9.563759 7.550172 7.588019 7.508989 7.869140 24 C 8.701040 6.691053 6.546011 6.559000 6.807610 25 C 7.655375 5.490847 5.291789 5.200808 5.507415 26 C 3.285395 2.527529 1.516868 2.516051 3.004685 27 C 4.012958 3.634663 2.525448 3.555497 3.569366 28 C 4.594265 4.770253 3.793312 4.696532 4.573523 29 C 4.610225 5.105791 4.333937 5.072113 5.081782 30 C 3.982733 4.384469 3.832074 4.406080 4.702688 31 C 3.267993 3.082676 2.547075 3.133268 3.707955 32 H 3.122399 4.452602 5.121445 6.637239 7.566273 33 H 1.077265 2.825046 3.696276 4.708095 5.894009 34 H 4.693608 2.632547 1.919702 2.485204 3.015898 35 H 4.637692 2.754618 2.157689 1.089726 2.154199 36 H 7.921220 5.584554 5.822974 4.937064 5.689259 37 H 8.699828 6.482687 6.813195 6.306011 7.011210 38 H 10.306167 8.250325 8.534678 8.253748 8.806864 39 H 9.006967 7.137772 6.876263 7.026587 7.142732 40 H 7.115732 4.987044 4.558883 4.567105 4.734430 41 H 4.517763 3.892139 2.721473 3.781399 3.656758 42 H 5.433602 6.152781 5.413272 6.115518 6.038221 43 H 4.441313 5.042813 4.676275 5.094425 5.453782 44 H 2.642316 1.086435 2.182589 2.664607 4.135038 45 H 3.274049 1.087406 2.157156 2.844980 4.211322 46 H 6.178737 4.173371 2.770777 2.157402 1.088295 47 H 6.753100 4.686827 3.498804 2.163998 1.088418 48 H 5.816557 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598630 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713988 3.015914 2.496426 3.708662 1.398727 22 C 5.964503 4.393016 3.763987 2.446815 2.417087 23 C 6.305803 5.195765 4.257615 1.427237 2.791573 24 C 5.520896 4.937782 3.753298 2.446974 2.417452 25 C 4.140233 3.760638 2.478907 3.709735 1.398107 26 C 3.835226 6.192165 5.724319 10.263401 6.737373 27 C 4.829022 7.189602 6.533417 10.541570 7.367423 28 C 6.072251 8.468130 7.877779 11.884950 8.743558 29 C 6.522443 8.910949 8.509079 12.905197 9.520549 30 C 5.828073 8.133093 7.910508 12.686974 9.048362 31 C 4.498947 6.780104 6.559996 11.430308 7.715596 32 H 7.054994 8.491502 7.722540 10.091724 8.026195 33 H 5.476287 7.188368 7.020945 11.444621 8.013702 34 H 2.477796 4.222194 3.211613 7.092535 3.809384 35 H 2.117408 4.259054 4.326420 9.774867 5.691086 36 H 3.478919 1.076091 2.207046 6.598471 2.933861 37 H 4.824923 2.719831 2.721746 4.570931 2.155494 38 H 6.851603 5.051567 4.634997 2.666802 3.396735 39 H 6.157434 5.875399 4.619373 2.667672 3.397083 40 H 3.755495 4.031173 2.676362 4.581131 2.144025 41 H 4.849688 7.105759 6.273066 9.809496 6.926047 42 H 7.579713 9.970715 9.581139 13.927791 10.589093 43 H 6.472938 8.681436 8.600561 13.558820 9.809223 44 H 3.045695 4.663162 4.600438 9.538715 5.745207 45 H 2.629418 3.927523 3.453229 7.856571 4.313503 46 H 2.745255 4.784261 4.142021 8.473444 5.015589 47 H 2.699371 4.527239 4.395815 9.380049 5.560164 48 H 3.427709 5.714055 5.375583 10.150991 6.475625 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782291 2.404397 1.382375 0.000000 26 C 8.015913 9.055269 9.003814 7.891229 6.680176 27 C 8.708983 9.622365 9.375599 8.147225 7.054304 28 C 10.085917 11.003946 10.739459 9.492776 8.420470 29 C 10.820849 11.835733 11.699298 10.512287 9.362622 30 C 10.278492 11.387197 11.411158 10.322172 9.090528 31 C 8.922170 10.050156 10.129325 9.089878 7.830300 32 H 8.945935 9.509473 9.230358 8.339569 7.699733 33 H 8.979020 10.029840 10.218235 9.385267 8.257448 34 H 5.153460 6.031269 5.848693 4.709235 3.525517 35 H 6.801676 8.063665 8.378199 7.512117 6.140202 36 H 2.910887 4.235712 5.266986 5.287553 4.292792 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398984 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290057 9.091654 8.712546 7.427741 6.432348 42 H 11.895517 12.901773 12.739633 11.533213 10.403161 43 H 10.988168 12.147128 12.256041 11.217126 9.955621 44 H 6.706054 7.876865 8.209134 7.450285 6.202382 45 H 5.305811 6.352970 6.569285 5.800821 4.634861 46 H 6.365118 7.340209 7.213001 6.060430 4.840760 47 H 6.750578 7.894999 8.042815 7.080926 5.780469 48 H 7.781868 8.869198 8.853060 7.736143 6.466575 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385749 1.380328 32 H 5.149630 5.149243 5.730204 6.281043 6.275904 33 H 3.380910 4.288214 4.715983 4.429866 3.545403 34 H 3.182047 3.591197 4.972925 5.854771 5.615181 35 H 2.708617 3.937671 4.875912 4.948123 4.036924 36 H 7.235134 8.258239 9.529977 9.937617 9.111301 37 H 8.324003 9.154091 10.513245 11.133281 10.468574 38 H 10.034917 10.648852 12.031294 12.830919 12.334191 39 H 8.109392 8.183247 9.480711 10.594528 10.544402 40 H 5.853424 6.107305 7.455458 8.452913 8.277077 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400768 3.862819 3.371302 2.159251 1.079847 44 H 2.896232 4.194360 5.172795 5.233394 4.260441 45 H 3.444035 4.433393 5.669204 6.124978 5.452128 46 H 3.360002 3.612946 4.718058 5.485955 5.324529 47 H 3.996494 4.612448 5.524007 5.913596 5.448412 48 H 2.664218 3.039704 3.796368 4.215545 3.950409 31 32 33 34 35 31 C 0.000000 32 H 5.733495 0.000000 33 H 2.922997 4.152119 0.000000 34 H 4.416674 5.373881 5.236176 0.000000 35 H 2.802294 7.008361 4.401452 3.493622 0.000000 36 H 7.761632 9.337875 8.024382 5.258284 5.199080 37 H 9.094288 9.389666 9.049163 5.699775 6.827048 38 H 10.982681 10.326606 10.833258 7.060557 8.936079 39 H 9.384635 8.349580 9.759154 4.970017 8.039358 40 H 7.073589 7.171825 7.730684 2.701212 5.585699 41 H 3.358152 5.069560 4.986155 3.153179 4.414158 42 H 3.376682 6.966414 5.203443 6.903963 5.945639 43 H 2.129215 6.955984 3.776894 6.532769 4.528226 44 H 2.969387 5.152374 2.546137 3.532451 2.452460 45 H 4.131319 4.677432 3.708986 2.391554 3.254599 46 H 4.352973 7.437633 6.384540 2.558641 3.053945 47 H 4.501066 8.581889 6.690654 3.844829 2.509811 48 H 3.199775 7.601572 5.768424 3.657283 2.478302 36 37 38 39 40 36 H 0.000000 37 H 2.266489 0.000000 38 H 4.687849 2.450183 0.000000 39 H 6.302271 4.943056 4.290438 0.000000 40 H 4.766387 4.285163 4.942096 2.466783 0.000000 41 H 8.179009 8.846176 10.141878 7.359681 5.433484 42 H 10.992789 12.211366 13.901711 11.576815 9.474467 43 H 9.606767 11.093483 13.060345 11.493228 9.188457 44 H 5.523678 6.714028 8.682943 7.990023 5.784096 45 H 4.824703 5.494411 7.201989 6.325326 4.279367 46 H 5.801815 6.805591 8.361147 6.284899 3.967180 47 H 5.430305 6.940073 8.820095 7.494064 5.126242 48 H 6.718572 8.074001 9.858508 7.989541 5.623301 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517984 0.000000 44 H 4.653854 6.242866 4.712688 0.000000 45 H 4.477378 7.181871 6.118686 1.767529 0.000000 46 H 3.373983 6.437828 6.188007 4.650859 4.329034 47 H 4.722753 6.817266 6.074882 4.768520 4.904858 48 H 3.317556 5.104877 4.705937 4.427623 4.775497 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390043 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4043869898 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3645418401 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000031 -0.000003 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1711 1594. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 830. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 1304 830. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000026 0.000004260 0.000001428 2 9 0.000002400 0.000003548 0.000001645 3 9 -0.000001768 -0.000001418 -0.000000790 4 8 -0.000000899 -0.000000887 -0.000000453 5 7 0.000003850 -0.000001006 0.000000339 6 7 0.000003551 -0.000002864 -0.000000452 7 7 0.000005903 -0.000002326 0.000000188 8 7 -0.000001179 0.000000838 0.000000130 9 7 -0.000003271 -0.000006280 -0.000002755 10 6 0.000004877 -0.000003643 -0.000000256 11 6 0.000005025 -0.000000466 0.000000820 12 6 0.000002436 0.000000441 0.000000561 13 6 0.000000498 0.000000626 0.000000274 14 6 -0.000000906 0.000002496 0.000000772 15 6 -0.000002963 0.000002786 0.000000418 16 6 -0.000000759 0.000002481 0.000000672 17 6 -0.000000386 0.000002933 0.000000940 18 6 -0.000001014 0.000001152 0.000000131 19 6 -0.000002799 -0.000005121 -0.000002134 20 6 -0.000001430 -0.000000464 -0.000000358 21 6 -0.000000984 -0.000000393 -0.000000333 22 6 -0.000001393 -0.000001896 -0.000000887 23 6 -0.000002436 -0.000003461 -0.000001647 24 6 -0.000002894 -0.000003586 -0.000001741 25 6 -0.000002486 -0.000002033 -0.000001153 26 6 0.000000207 0.000000947 0.000000358 27 6 -0.000000744 -0.000000349 -0.000000336 28 6 -0.000000700 -0.000000231 -0.000000147 29 6 0.000000249 0.000001270 0.000000473 30 6 0.000001391 0.000002490 0.000001019 31 6 0.000001354 0.000002245 0.000001084 32 1 0.000005137 -0.000005159 -0.000000858 33 1 0.000005319 0.000000734 0.000001203 34 1 -0.000000987 -0.000000931 -0.000000471 35 1 -0.000000015 0.000003826 0.000001284 36 1 -0.000000123 0.000003502 0.000001157 37 1 -0.000000174 0.000000834 0.000000234 38 1 -0.000001006 -0.000001849 -0.000000807 39 1 -0.000003671 -0.000004793 -0.000002282 40 1 -0.000002873 -0.000002088 -0.000001214 41 1 -0.000001569 -0.000001520 -0.000000812 42 1 0.000000264 0.000001340 0.000000509 43 1 0.000002195 0.000003633 0.000001627 44 1 0.000003132 0.000001836 0.000001177 45 1 0.000002370 0.000000028 0.000000431 46 1 -0.000003839 0.000001503 -0.000000170 47 1 -0.000003794 0.000004036 0.000000707 48 1 -0.000003121 0.000002979 0.000000475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006280 RMS 0.000002236 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 0.000000033 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= -5.28D-11 DEPred=-1.02D-11 R= 5.16D+00 Trust test= 5.16D+00 RLast= 7.77D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-2.13780205D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052724D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001907 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 -0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 -0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65389 -0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 -0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 -0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 -0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 -0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 -0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 -0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 -0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 -0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 -0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 -0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 -0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 -0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85595 0.00000 0.00000 0.00000 0.00000 1.85595 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12652 0.00000 0.00000 0.00000 0.00000 2.12652 A5 2.23828 -0.00000 0.00000 -0.00000 -0.00000 2.23828 A6 1.78433 0.00000 0.00000 0.00000 0.00000 1.78433 A7 1.78512 -0.00000 0.00000 -0.00000 -0.00000 1.78512 A8 1.95843 -0.00000 0.00000 -0.00000 -0.00000 1.95843 A9 2.01205 0.00000 0.00000 0.00000 0.00000 2.01205 A10 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A11 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A12 1.92748 -0.00000 0.00000 -0.00000 -0.00000 1.92748 A13 2.13866 -0.00000 0.00000 -0.00000 -0.00000 2.13866 A14 2.21698 0.00000 0.00000 0.00000 0.00000 2.21698 A15 1.97194 0.00000 0.00000 0.00000 0.00000 1.97194 A16 1.87898 -0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.88470 -0.00000 0.00000 0.00000 0.00000 1.88470 A18 1.93174 -0.00000 0.00000 -0.00000 -0.00000 1.93174 A19 1.89592 -0.00000 0.00000 0.00000 0.00000 1.89592 A20 1.89888 0.00000 0.00000 -0.00000 -0.00000 1.89888 A21 1.91452 0.00000 0.00000 0.00000 0.00000 1.91452 A22 1.92787 0.00000 0.00000 -0.00000 -0.00000 1.92787 A23 1.86674 0.00000 0.00000 0.00000 0.00000 1.86674 A24 1.90099 -0.00000 0.00000 -0.00000 -0.00000 1.90099 A25 1.93940 0.00000 0.00000 -0.00000 -0.00000 1.93940 A26 1.91438 0.00000 0.00000 0.00000 0.00000 1.91438 A27 1.94144 0.00000 0.00000 0.00000 0.00000 1.94144 A28 1.91691 -0.00000 0.00000 -0.00000 -0.00000 1.91691 A29 1.87947 -0.00000 0.00000 -0.00000 -0.00000 1.87947 A30 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A31 1.91199 -0.00000 0.00000 -0.00000 -0.00000 1.91199 A32 1.89700 -0.00000 0.00000 -0.00000 -0.00000 1.89700 A33 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A34 1.92685 0.00000 0.00000 0.00000 0.00000 1.92685 A35 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A36 1.89886 -0.00000 0.00000 -0.00000 -0.00000 1.89886 A37 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A38 1.89439 0.00000 0.00000 -0.00000 -0.00000 1.89439 A39 1.98566 0.00000 0.00000 0.00000 0.00000 1.98566 A40 2.14989 -0.00000 0.00000 -0.00000 -0.00000 2.14989 A41 2.14761 0.00000 0.00000 0.00000 0.00000 2.14761 A42 1.92937 0.00000 0.00000 -0.00000 -0.00000 1.92937 A43 2.10588 -0.00000 0.00000 0.00000 0.00000 2.10589 A44 2.24780 -0.00000 0.00000 -0.00000 -0.00000 2.24779 A45 1.98937 0.00000 0.00000 0.00000 0.00000 1.98937 A46 2.08545 0.00000 0.00000 0.00000 0.00000 2.08545 A47 2.20833 -0.00000 0.00000 -0.00000 -0.00000 2.20833 A48 2.11579 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A49 2.09186 0.00000 0.00000 -0.00000 -0.00000 2.09186 A50 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 A51 2.10838 0.00000 0.00000 -0.00000 -0.00000 2.10838 A52 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A53 2.07639 0.00000 0.00000 0.00000 0.00000 2.07639 A54 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A55 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A56 2.09266 -0.00000 0.00000 -0.00000 -0.00000 2.09266 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09549 0.00000 0.00000 -0.00000 -0.00000 2.09549 A59 2.09396 -0.00000 0.00000 0.00000 0.00000 2.09396 A60 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A61 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A62 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A63 2.10810 0.00000 0.00000 -0.00000 -0.00000 2.10810 A64 2.08179 -0.00000 0.00000 -0.00000 -0.00000 2.08179 A65 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A66 2.10319 0.00000 0.00000 0.00000 0.00000 2.10319 A67 2.13501 -0.00000 0.00000 -0.00000 -0.00000 2.13501 A68 2.04497 -0.00000 0.00000 -0.00000 -0.00000 2.04497 A69 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A70 2.09013 0.00000 0.00000 0.00000 0.00000 2.09013 A71 2.10361 -0.00000 0.00000 -0.00000 -0.00000 2.10361 A72 2.06888 0.00000 0.00000 0.00000 0.00000 2.06888 A73 2.07449 0.00000 0.00000 0.00000 0.00000 2.07449 A74 2.13982 -0.00000 0.00000 -0.00000 -0.00000 2.13982 A75 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 A76 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A77 2.12099 -0.00000 0.00000 -0.00000 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3.13754 D85 0.00464 -0.00000 0.00000 0.00000 0.00000 0.00464 D86 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D87 -3.12283 0.00000 0.00000 0.00000 0.00000 -3.12283 D88 0.01132 0.00000 0.00000 0.00000 0.00000 0.01132 D89 3.13839 0.00000 0.00000 -0.00000 -0.00000 3.13839 D90 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D91 0.00420 0.00000 0.00000 0.00000 0.00000 0.00420 D92 -3.13501 0.00000 0.00000 0.00000 0.00000 -3.13501 D93 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D94 0.00294 0.00000 0.00000 0.00000 0.00000 0.00294 D95 -0.00192 0.00000 0.00000 -0.00000 -0.00000 -0.00192 D96 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D97 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D98 -3.13377 -0.00000 0.00000 -0.00000 -0.00000 -3.13377 D99 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D100 0.00534 0.00000 0.00000 -0.00000 -0.00000 0.00534 D101 3.13375 0.00000 0.00000 0.00000 0.00000 3.13375 D102 -0.01043 0.00000 0.00000 0.00000 0.00000 -0.01043 D103 -0.00195 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D104 3.13706 -0.00000 0.00000 -0.00000 -0.00000 3.13706 D105 0.02911 0.00000 0.00000 -0.00000 -0.00000 0.02911 D106 -3.13400 -0.00000 0.00000 -0.00000 -0.00000 -3.13400 D107 -3.11849 0.00000 0.00000 0.00000 0.00000 -3.11849 D108 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D109 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D110 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D111 0.00276 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D112 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D113 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13831 D114 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 D115 0.00455 0.00000 0.00000 0.00000 0.00000 0.00455 D116 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D117 -0.00481 0.00000 0.00000 0.00000 0.00000 -0.00481 D118 3.13356 -0.00000 0.00000 -0.00000 -0.00000 3.13355 D119 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12212 -0.00000 0.00000 -0.00000 -0.00000 3.12212 D122 0.00185 -0.00000 0.00000 -0.00000 -0.00000 0.00185 D123 -0.01631 -0.00000 0.00000 0.00000 0.00000 -0.01631 D124 -3.13658 0.00000 0.00000 -0.00000 -0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.919604D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901839 8.101473 6.704200 2 9 0 -1.704625 11.027362 3.033245 3 9 0 2.317926 9.179446 -0.077771 4 8 0 1.178728 8.316904 4.486449 5 7 0 1.080395 11.284858 4.982750 6 7 0 2.362985 11.070281 5.339861 7 7 0 2.165367 13.019813 4.214709 8 7 0 -0.479053 7.325823 6.511559 9 7 0 3.573587 4.012770 12.031497 10 6 0 2.969497 12.137811 4.858357 11 6 0 0.983823 12.443674 4.310767 12 6 0 0.046624 10.313044 5.239232 13 6 0 0.063800 9.133619 4.237088 14 6 0 -1.256564 8.316969 4.394166 15 6 0 -1.258386 7.086940 3.485866 16 6 0 -1.425892 7.893476 5.822665 17 6 0 -2.170081 7.374659 8.070927 18 6 0 -0.876431 7.028211 7.795198 19 6 0 2.818875 4.523986 11.315290 20 6 0 0.069650 6.386335 8.713029 21 6 0 -0.205989 6.278593 10.080088 22 6 0 0.689043 5.667152 10.935963 23 6 0 1.889059 5.153215 10.434087 24 6 0 2.177855 5.258768 9.070992 25 6 0 1.273026 5.869930 8.223216 26 6 0 0.190198 9.631057 2.809689 27 6 0 1.219917 9.176783 1.992223 28 6 0 1.314261 9.633883 0.690921 29 6 0 0.417206 10.536738 0.151825 30 6 0 -0.612057 11.000287 0.959351 31 6 0 -0.703512 10.541399 2.257952 32 1 0 4.029049 12.287946 4.982868 33 1 0 0.047248 12.817221 3.931571 34 1 0 1.001547 7.861357 5.326691 35 1 0 -2.084779 8.971391 4.123434 36 1 0 -2.727153 7.231293 8.980372 37 1 0 -1.121326 6.686791 10.484316 38 1 0 0.469759 5.590339 11.990849 39 1 0 3.104866 4.860944 8.684483 40 1 0 1.490012 5.946583 7.168351 41 1 0 1.939325 8.473080 2.378994 42 1 0 0.526710 10.869008 -0.869541 43 1 0 -1.338839 11.711824 0.596620 44 1 0 -0.907936 10.830790 5.206126 45 1 0 0.197123 9.919343 6.241630 46 1 0 -0.406009 6.452277 3.720473 47 1 0 -2.172325 6.512832 3.626470 48 1 0 -1.194024 7.384736 2.440859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844591 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649286 4.215697 4.782662 0.000000 5 N 5.381033 3.409283 5.618997 3.010770 0.000000 6 N 6.196258 4.676299 5.738295 3.116386 1.348558 7 N 7.487603 4.510272 5.761691 4.812967 2.185662 8 N 2.551202 5.225140 7.394477 2.798491 4.521404 9 N 9.328919 12.571101 13.225189 9.010476 10.429962 10 C 7.360146 5.139216 5.791531 4.236095 2.076466 11 C 6.299333 3.296324 5.629768 4.135104 1.343035 12 C 3.966184 2.905770 5.891891 2.415144 1.441834 13 C 3.993367 2.857066 4.868387 1.404375 2.493453 14 C 2.844226 3.065794 5.789566 2.437040 3.823110 15 C 3.753383 3.991355 5.465171 2.907491 5.033197 16 C 1.731700 4.204735 7.105282 2.957839 4.299814 17 C 1.712212 6.239963 9.476326 4.995081 5.949125 18 C 2.538590 6.273381 8.764438 4.102710 5.464254 19 C 8.172339 11.460725 12.317715 7.981816 9.425113 20 C 3.975781 7.546332 9.493913 4.777147 6.239560 21 C 4.689042 8.628714 10.861271 6.112361 7.259499 22 C 6.060376 9.844513 11.674408 6.989793 8.194664 23 C 6.749591 10.109037 11.264707 6.774061 8.244274 24 C 6.283786 9.208948 9.954457 5.600758 7.364231 25 C 4.971587 7.899449 8.997283 4.467662 6.313412 26 C 5.202647 2.364317 3.615052 2.348556 2.872230 27 C 6.351999 3.614043 2.343183 2.638608 3.661516 28 C 7.502220 4.067178 1.343407 4.019805 4.604369 29 C 7.738230 3.611850 2.346847 4.929152 4.933289 30 C 6.830045 2.344243 3.602206 4.779945 4.374142 31 C 5.527658 1.356269 4.054578 3.668434 3.340596 32 H 8.278088 6.185880 6.180679 4.913241 3.114602 33 H 6.214730 2.660760 5.870623 4.673434 2.126148 34 H 4.146276 4.754665 5.716505 0.972072 3.441638 35 H 2.843360 2.357975 6.089106 3.348225 4.013587 36 H 2.443089 7.129096 10.549790 6.052256 6.849072 37 H 4.411443 8.642873 11.384176 6.627362 7.500468 38 H 6.754415 10.701768 12.725919 8.015786 9.050629 39 H 7.106550 9.648440 9.800298 5.768636 7.685570 40 H 4.913994 7.288286 7.977665 3.592759 5.782890 41 H 6.502489 4.497863 2.584180 2.245944 3.927265 42 H 8.762177 4.498407 2.586498 5.968667 5.893116 43 H 7.264994 2.557231 4.498852 5.744075 5.027239 44 H 3.697167 2.322663 6.407237 3.345403 2.051715 45 H 3.622456 3.890769 6.706719 2.571385 2.056594 46 H 4.225120 4.805215 5.411463 2.564166 5.211198 47 H 3.539547 4.577296 6.402702 3.901768 5.932278 48 H 4.648270 3.725635 4.679559 3.268536 5.181230 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844691 6.685058 0.000000 9 N 9.800614 12.008834 7.607229 0.000000 10 C 1.318834 1.356036 6.146610 10.855191 0.000000 11 C 2.201665 1.318032 5.759852 11.721634 2.082381 12 C 2.439070 3.586825 3.289171 9.913011 3.466703 13 C 3.202034 4.418098 2.955679 9.964664 4.225426 14 C 4.645019 5.818810 2.463787 10.009261 5.716109 15 C 5.693736 6.888561 3.133567 10.287191 6.728301 16 C 4.967976 6.462352 1.301272 8.865905 6.185768 17 C 6.454847 8.095325 2.300780 7.744556 7.708664 18 C 5.732437 7.613917 1.376304 6.844106 7.037345 19 C 8.875110 11.091636 6.465482 1.159261 9.984238 20 C 6.211039 8.284319 2.455643 5.378069 7.506470 21 C 7.213159 9.245001 3.729028 4.819456 8.466441 22 C 7.956899 10.070571 4.867339 3.501111 9.165544 23 C 7.822239 10.031967 5.070937 2.586498 9.002261 24 C 6.908640 9.155187 4.228779 3.502167 8.105198 25 C 6.045279 8.245315 2.849416 4.821269 7.313455 26 C 3.632374 4.166418 4.412012 11.316105 4.266774 27 C 4.012308 4.538964 5.170779 11.532295 4.476990 28 C 4.977520 4.960442 6.513290 12.857299 5.135853 29 C 5.566546 5.072352 7.180493 13.915873 5.588297 30 C 5.295720 4.731800 6.659309 13.745452 5.415140 31 C 4.379645 4.266369 5.336992 12.507549 4.775106 32 H 2.094259 2.144530 6.876231 10.879759 1.077355 33 H 3.224549 2.146541 6.090056 12.472459 3.140075 34 H 3.485811 5.403762 1.970504 8.147481 4.730774 35 H 5.066324 5.870416 3.315025 10.915241 6.009329 36 H 7.341707 8.952946 3.340348 7.705037 8.574191 37 H 7.604001 9.498288 4.074760 5.620175 8.837413 38 H 8.823249 10.887632 5.825356 3.481972 9.999527 39 H 7.091738 9.350330 4.862273 3.484480 8.222552 40 H 5.509786 7.694848 2.492167 5.633037 6.771725 41 H 3.961272 4.908536 4.923703 10.758067 4.542990 42 H 6.478355 5.758538 8.249021 14.924083 6.354989 43 H 6.050902 5.203928 7.413686 14.634336 6.075000 44 H 3.282403 3.901271 3.764690 10.637441 4.106548 45 H 2.613198 4.194675 2.693775 8.933683 3.810657 46 H 5.622785 7.070274 2.925505 9.532130 6.709257 47 H 6.653953 7.842346 3.442653 10.483811 7.719862 48 H 5.885556 6.796039 4.133431 11.228563 6.765422 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436326 1.547783 0.000000 14 C 4.696380 2.529180 1.560433 0.000000 15 C 5.865370 3.896806 2.549785 1.529047 0.000000 16 C 5.366271 2.891887 2.504235 1.499542 2.477739 17 C 7.055554 4.643963 4.773101 3.903977 4.683669 18 C 6.702913 4.263229 4.239921 3.656831 4.326625 19 C 10.730900 8.838385 8.884824 8.882448 9.191990 20 C 7.543671 5.242789 5.251824 4.913121 5.438544 21 C 8.526954 6.306702 6.508810 6.130937 6.726420 22 C 9.481633 7.379008 7.568504 7.321340 7.830212 23 C 9.563749 7.550161 7.588016 7.508990 7.869147 24 C 8.701054 6.691057 6.546017 6.559003 6.807613 25 C 7.655391 5.490855 5.291797 5.200812 5.507417 26 C 3.285405 2.527528 1.516868 2.516052 3.004687 27 C 4.012974 3.634663 2.525448 3.555498 3.569369 28 C 4.594279 4.770251 3.793312 4.696534 4.573527 29 C 4.610234 5.105789 4.333937 5.072114 5.081786 30 C 3.982736 4.384467 3.832074 4.406080 4.702691 31 C 3.267996 3.082675 2.547075 3.133268 3.707957 32 H 3.122398 4.452602 5.121442 6.637238 7.566270 33 H 1.077265 2.825045 3.696287 4.708098 5.894018 34 H 4.693617 2.632546 1.919702 2.485206 3.015900 35 H 4.637689 2.754618 2.157690 1.089726 2.154199 36 H 7.921203 5.584546 5.822972 4.937064 5.689263 37 H 8.699774 6.482648 6.813175 6.306004 7.011220 38 H 10.306121 8.250293 8.534662 8.253744 8.806875 39 H 9.006998 7.137787 6.876275 7.026592 7.142734 40 H 7.115771 4.987069 4.558902 4.567112 4.734427 41 H 4.517782 3.892139 2.721474 3.781401 3.656761 42 H 5.433610 6.152779 5.413272 6.115520 6.038226 43 H 4.441312 5.042811 4.676275 5.094425 5.453785 44 H 2.642312 1.086435 2.182589 2.664604 4.135036 45 H 3.274045 1.087406 2.157157 2.844983 4.211324 46 H 6.178748 4.173372 2.770778 2.157402 1.088295 47 H 6.753104 4.686827 3.498805 2.163998 1.088418 48 H 5.816565 4.236164 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598629 5.684847 0.000000 20 C 3.586408 2.530903 1.466113 4.218809 0.000000 21 C 4.713986 3.015915 2.496426 3.708662 1.398727 22 C 5.964502 4.393017 3.763986 2.446815 2.417086 23 C 6.305803 5.195763 4.257615 1.427237 2.791573 24 C 5.520898 4.937780 3.753298 2.446975 2.417452 25 C 4.140235 3.760636 2.478907 3.709735 1.398107 26 C 3.835226 6.192163 5.724317 10.263400 6.737372 27 C 4.829023 7.189603 6.533419 10.541573 7.367425 28 C 6.072253 8.468131 7.877780 11.884954 8.743560 29 C 6.522444 8.910948 8.509078 12.905199 9.520549 30 C 5.828072 8.133089 7.910505 12.686972 9.048359 31 C 4.498945 6.780100 6.559991 11.430304 7.715592 32 H 7.054999 8.491508 7.722548 10.091737 8.026204 33 H 5.476280 7.188345 7.020928 11.444604 8.013684 34 H 2.477798 4.222195 3.211613 7.092535 3.809384 35 H 2.117408 4.259053 4.326419 9.774867 5.691086 36 H 3.478919 1.076091 2.207045 6.598468 2.933860 37 H 4.824919 2.719834 2.721745 4.570932 2.155494 38 H 6.851601 5.051568 4.634997 2.666802 3.396735 39 H 6.157437 5.875396 4.619373 2.667673 3.397083 40 H 3.755498 4.031169 2.676362 4.581131 2.144024 41 H 4.849690 7.105762 6.273069 9.809503 6.926052 42 H 7.579714 9.970714 9.581139 13.927793 10.589093 43 H 6.472936 8.681431 8.600557 13.558816 9.809218 44 H 3.045687 4.663147 4.600423 9.538699 5.745191 45 H 2.629420 3.927519 3.453222 7.856557 4.313492 46 H 2.745256 4.784265 4.142026 8.473454 5.015597 47 H 2.699372 4.527245 4.395821 9.380060 5.560173 48 H 3.427709 5.714058 5.375586 10.150999 6.475630 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015902 9.055259 9.003813 7.891236 6.680185 27 C 8.708977 9.622360 9.375602 8.147236 7.054316 28 C 10.085910 11.003942 10.739463 9.492788 8.420482 29 C 10.820840 11.835725 11.699299 10.512298 9.362632 30 C 10.278479 11.387185 11.411155 10.322179 9.090536 31 C 8.922155 10.050143 10.129321 9.089884 7.830307 32 H 8.945922 9.509463 9.230370 8.339605 7.699769 33 H 8.978978 10.029800 10.218218 9.385273 8.257457 34 H 5.153452 6.031262 5.848693 4.709242 3.525527 35 H 6.801672 8.063661 8.378198 7.512120 6.140205 36 H 2.910890 4.235713 5.266983 5.287549 4.292787 37 H 1.080678 2.126283 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290054 9.091653 8.712552 7.427755 6.432362 42 H 11.895509 12.901766 12.739634 11.533225 10.403172 43 H 10.988153 12.147114 12.256037 11.217132 9.955628 44 H 6.706022 7.876835 8.209118 7.450284 6.202383 45 H 5.305782 6.352943 6.569271 5.800824 4.634868 46 H 6.365130 7.340221 7.213010 6.060435 4.840763 47 H 6.750594 7.895016 8.042825 7.080929 5.780470 48 H 7.781875 8.869206 8.853066 7.736147 6.466578 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380329 32 H 5.149616 5.149225 5.730177 6.281012 6.275876 33 H 3.380931 4.288241 4.716013 4.429893 3.545423 34 H 3.182047 3.591199 4.972927 5.854772 5.615181 35 H 2.708617 3.937672 4.875912 4.948123 4.036923 36 H 7.235132 8.258239 9.529977 9.937615 9.111296 37 H 8.323983 9.154077 10.513231 11.133263 10.468551 38 H 10.034903 10.648843 12.031285 12.830905 12.334173 39 H 8.109407 8.183266 9.480731 10.594547 10.544417 40 H 5.853444 6.107327 7.455479 8.452933 8.277095 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371301 2.159251 1.079847 44 H 2.896233 4.194361 5.172796 5.233395 4.260443 45 H 3.444035 4.433391 5.669202 6.124976 5.452127 46 H 3.360005 3.612951 4.718065 5.485960 5.324533 47 H 3.996496 4.612451 5.524011 5.913599 5.448414 48 H 2.664219 3.039707 3.796372 4.215550 3.950413 31 32 33 34 35 31 C 0.000000 32 H 5.733474 0.000000 33 H 2.923014 4.152120 0.000000 34 H 4.416674 5.373888 5.236185 0.000000 35 H 2.802293 7.008356 4.401450 3.493624 0.000000 36 H 7.761627 9.337882 8.024355 5.258285 5.199080 37 H 9.094264 9.389634 9.049100 5.699762 6.827039 38 H 10.982662 10.326582 10.833204 7.060547 8.936073 39 H 9.384648 8.349636 9.759178 4.970030 8.039363 40 H 7.073606 7.171884 7.730717 2.701235 5.585706 41 H 3.358152 5.069548 4.986183 3.153181 4.414158 42 H 3.376682 6.966380 5.203470 6.903964 5.945639 43 H 2.129215 6.955955 3.776909 6.532769 4.528225 44 H 2.969388 5.152375 2.546129 3.532448 2.452457 45 H 4.131318 4.677437 3.708979 2.391551 3.254603 46 H 4.352976 7.437635 6.384553 2.558644 3.053945 47 H 4.501067 8.581888 6.690659 3.844832 2.509811 48 H 3.199778 7.601563 5.768438 3.657284 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266498 0.000000 38 H 4.687852 2.450184 0.000000 39 H 6.302266 4.943056 4.290438 0.000000 40 H 4.766380 4.285162 4.942096 2.466784 0.000000 41 H 8.179012 8.846166 10.141873 7.359702 5.433508 42 H 10.992787 12.211348 13.901699 11.576834 9.474488 43 H 9.606762 11.093458 13.060324 11.493242 9.188474 44 H 5.523664 6.713982 8.682906 7.990032 5.784113 45 H 4.824698 5.494369 7.201954 6.325338 4.279392 46 H 5.801820 6.805604 8.361162 6.284901 3.967176 47 H 5.430311 6.940094 8.820115 7.494062 5.126233 48 H 6.718575 8.074008 9.858517 7.989545 5.623301 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653855 6.242867 4.712689 0.000000 45 H 4.477377 7.181869 6.118685 1.767529 0.000000 46 H 3.373989 6.437834 6.188010 4.650857 4.329036 47 H 4.722757 6.817270 6.074884 4.768517 4.904861 48 H 3.317558 5.104882 4.705941 4.427621 4.775498 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390044 0.0703934 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4046454967 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3648003459 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000032 0.000001 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1661. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1711 1594. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 2749 2633. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000063 0.000004388 0.000001488 2 9 0.000002432 0.000003518 0.000001591 3 9 -0.000001713 -0.000001455 -0.000000845 4 8 -0.000000705 -0.000000995 -0.000000467 5 7 0.000003708 -0.000000963 0.000000352 6 7 0.000003326 -0.000002801 -0.000000302 7 7 0.000005918 -0.000002193 0.000000253 8 7 -0.000001326 0.000000989 0.000000045 9 7 -0.000003303 -0.000006292 -0.000002769 10 6 0.000004975 -0.000003601 -0.000000416 11 6 0.000004931 -0.000001019 0.000000677 12 6 0.000002547 0.000000592 0.000000616 13 6 0.000000111 0.000000830 0.000000261 14 6 -0.000000777 0.000002596 0.000000684 15 6 -0.000003054 0.000002797 0.000000409 16 6 -0.000000548 0.000002301 0.000000796 17 6 -0.000000412 0.000002902 0.000000968 18 6 -0.000000890 0.000001158 0.000000101 19 6 -0.000002761 -0.000005091 -0.000002160 20 6 -0.000001486 -0.000000455 -0.000000446 21 6 -0.000000967 -0.000000417 -0.000000266 22 6 -0.000001487 -0.000001898 -0.000000903 23 6 -0.000002414 -0.000003488 -0.000001621 24 6 -0.000002927 -0.000003509 -0.000001782 25 6 -0.000002427 -0.000002042 -0.000001158 26 6 0.000000302 0.000000869 0.000000334 27 6 -0.000000833 -0.000000386 -0.000000128 28 6 -0.000000770 -0.000000159 -0.000000210 29 6 0.000000307 0.000001233 0.000000435 30 6 0.000001290 0.000002501 0.000001218 31 6 0.000001388 0.000002258 0.000001017 32 1 0.000005186 -0.000005152 -0.000000831 33 1 0.000005447 0.000000868 0.000001232 34 1 -0.000001018 -0.000000930 -0.000000517 35 1 -0.000000002 0.000003766 0.000001308 36 1 -0.000000158 0.000003469 0.000001193 37 1 -0.000000191 0.000000769 0.000000248 38 1 -0.000001028 -0.000001878 -0.000000804 39 1 -0.000003641 -0.000004776 -0.000002286 40 1 -0.000002839 -0.000002076 -0.000001202 41 1 -0.000001566 -0.000001509 -0.000000793 42 1 0.000000276 0.000001335 0.000000487 43 1 0.000002184 0.000003637 0.000001619 44 1 0.000003247 0.000001832 0.000001215 45 1 0.000002375 -0.000000015 0.000000371 46 1 -0.000003802 0.000001504 -0.000000168 47 1 -0.000003754 0.000004060 0.000000709 48 1 -0.000003091 0.000002927 0.000000447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006292 RMS 0.000002235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000053 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= 3.82D-11 DEPred=-7.92D-12 R=-4.82D+00 Trust test=-4.82D+00 RLast= 6.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-5.50913377D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052726D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003415 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65389 R6 1.83695 -0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 -0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 -0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 -0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 -0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 -0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05306 R20 2.05490 -0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 -0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 -0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 -0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 -0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 -0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 -0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 -0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85595 0.00000 0.00000 -0.00000 -0.00000 1.85595 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12652 -0.00000 0.00000 -0.00000 -0.00000 2.12652 A5 2.23828 0.00000 0.00000 0.00000 0.00000 2.23828 A6 1.78433 0.00000 0.00000 0.00000 0.00000 1.78433 A7 1.78512 -0.00000 0.00000 0.00000 0.00000 1.78512 A8 1.95843 0.00000 0.00000 0.00000 0.00000 1.95843 A9 2.01205 -0.00000 0.00000 -0.00000 -0.00000 2.01205 A10 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A11 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A12 1.92748 0.00000 0.00000 0.00000 0.00000 1.92748 A13 2.13866 0.00000 0.00000 0.00000 0.00000 2.13866 A14 2.21698 -0.00000 0.00000 -0.00000 -0.00000 2.21698 A15 1.97194 -0.00000 0.00000 -0.00000 -0.00000 1.97194 A16 1.87898 0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.88470 0.00000 0.00000 -0.00000 -0.00000 1.88470 A18 1.93174 0.00000 0.00000 0.00000 0.00000 1.93174 A19 1.89592 0.00000 0.00000 -0.00000 -0.00000 1.89592 A20 1.89888 -0.00000 0.00000 0.00000 0.00000 1.89888 A21 1.91452 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.378284D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901840 8.101482 6.704211 2 9 0 -1.704630 11.027366 3.033234 3 9 0 2.317913 9.179421 -0.077773 4 8 0 1.178725 8.316920 4.486455 5 7 0 1.080401 11.284865 4.982749 6 7 0 2.362982 11.070290 5.339897 7 7 0 2.165403 13.019793 4.214690 8 7 0 -0.479053 7.325837 6.511567 9 7 0 3.573593 4.012756 12.031485 10 6 0 2.969512 12.137804 4.858380 11 6 0 0.983854 12.443663 4.310732 12 6 0 0.046620 10.313063 5.239228 13 6 0 0.063794 9.133632 4.237090 14 6 0 -1.256568 8.316982 4.394175 15 6 0 -1.258391 7.086949 3.485878 16 6 0 -1.425893 7.893491 5.822675 17 6 0 -2.170082 7.374662 8.070934 18 6 0 -0.876431 7.028218 7.795204 19 6 0 2.818880 4.523977 11.315281 20 6 0 0.069650 6.386337 8.713031 21 6 0 -0.206011 6.278540 10.080081 22 6 0 0.689022 5.667095 10.935952 23 6 0 1.889063 5.153210 10.434082 24 6 0 2.177881 5.258818 9.070996 25 6 0 1.273050 5.869983 8.223224 26 6 0 0.190191 9.631060 2.809688 27 6 0 1.219908 9.176778 1.992224 28 6 0 1.314251 9.633866 0.690918 29 6 0 0.417195 10.536717 0.151815 30 6 0 -0.612067 11.000273 0.959339 31 6 0 -0.703520 10.541396 2.257944 32 1 0 4.029062 12.287936 4.982915 33 1 0 0.047290 12.817208 3.931505 34 1 0 1.001542 7.861374 5.326698 35 1 0 -2.084784 8.971402 4.123442 36 1 0 -2.727154 7.231294 8.980378 37 1 0 -1.121368 6.686693 10.484307 38 1 0 0.469719 5.590238 11.990832 39 1 0 3.104911 4.861034 8.684491 40 1 0 1.490056 5.946677 7.168366 41 1 0 1.939317 8.473077 2.379000 42 1 0 0.526697 10.868977 -0.869554 43 1 0 -1.338849 11.711807 0.596603 44 1 0 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6.239977 9.476322 4.995082 5.949136 18 C 2.538591 6.273393 8.764432 4.102711 5.464261 19 C 8.172341 11.460738 12.317703 7.981816 9.425120 20 C 3.975781 7.546344 9.493905 4.777147 6.239567 21 C 4.689042 8.628747 10.861276 6.112376 7.259542 22 C 6.060377 9.844543 11.674410 6.989806 8.194703 23 C 6.749593 10.109050 11.264696 6.774061 8.244281 24 C 6.283787 9.208942 9.954432 5.600743 7.364202 25 C 4.971589 7.899442 8.997259 4.467644 6.313378 26 C 5.202651 2.364317 3.615052 2.348555 2.872236 27 C 6.351999 3.614043 2.343183 2.638606 3.661520 28 C 7.502221 4.067178 1.343407 4.019804 4.604378 29 C 7.738233 3.611849 2.346847 4.929151 4.933304 30 C 6.830051 2.344242 3.602206 4.779945 4.374159 31 C 5.527665 1.356269 4.054578 3.668433 3.340611 32 H 8.278082 6.185912 6.180732 4.913233 3.114602 33 H 6.214768 2.660761 5.870565 4.673405 2.126149 34 H 4.146273 4.754666 5.716501 0.972072 3.441629 35 H 2.843362 2.357978 6.089107 3.348225 4.013592 36 H 2.443088 7.129112 10.549787 6.052257 6.849085 37 H 4.411444 8.642923 11.384194 6.627389 7.500541 38 H 6.754415 10.701809 12.725929 8.015806 9.050687 39 H 7.106552 9.648422 9.800260 5.768609 7.685515 40 H 4.913998 7.288260 7.977625 3.592718 5.782819 41 H 6.502486 4.497862 2.584180 2.245942 3.927263 42 H 8.762180 4.498407 2.586498 5.968665 5.893131 43 H 7.265002 2.557230 4.498852 5.744074 5.027258 44 H 3.697190 2.322661 6.407234 3.345404 2.051716 45 H 3.622453 3.890767 6.706725 2.571388 2.056592 46 H 4.225118 4.805212 5.411449 2.564166 5.211192 47 H 3.539540 4.577296 6.402693 3.901769 5.932277 48 H 4.648268 3.725631 4.679552 3.268541 5.181232 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844678 6.685053 0.000000 9 N 9.800597 12.008830 7.607230 0.000000 10 C 1.318834 1.356036 6.146597 10.855171 0.000000 11 C 2.201665 1.318032 5.759854 11.721645 2.082381 12 C 2.439069 3.586825 3.289179 9.913030 3.466702 13 C 3.202045 4.418089 2.955681 9.964670 4.225429 14 C 4.645023 5.818809 2.463787 10.009261 5.716111 15 C 5.693745 6.888553 3.133564 10.287182 6.728303 16 C 4.967967 6.462353 1.301272 8.865906 6.185762 17 C 6.454835 8.095342 2.300780 7.744557 7.708661 18 C 5.732423 7.613923 1.376304 6.844107 7.037335 19 C 8.875093 11.091633 6.465482 1.159261 9.984219 20 C 6.211024 8.284322 2.455643 5.378070 7.506458 21 C 7.213179 9.245049 3.729032 4.819456 8.466469 22 C 7.956915 10.070613 4.867341 3.501111 9.165566 23 C 7.822222 10.031966 5.070938 2.586498 9.002243 24 C 6.908587 9.155141 4.228777 3.502167 8.105138 25 C 6.045223 8.245267 2.849412 4.821269 7.313395 26 C 3.632404 4.166414 4.412012 11.316107 4.266794 27 C 4.012346 4.538952 5.170774 11.532290 4.477012 28 C 4.977566 4.960437 6.513286 12.857292 5.135887 29 C 5.566595 5.072361 7.180491 13.915871 5.588341 30 C 5.295763 4.731819 6.659310 13.745456 5.415183 31 C 4.379680 4.266383 5.336995 12.507555 4.775139 32 H 2.094259 2.144530 6.876212 10.879723 1.077355 33 H 3.224549 2.146541 6.090067 12.472484 3.140075 34 H 3.485805 5.403742 1.970501 8.147483 4.730759 35 H 5.066331 5.870425 3.315025 10.915243 6.009338 36 H 7.341694 8.952968 3.340348 7.705040 8.574189 37 H 7.604049 9.498375 4.074768 5.620174 8.837475 38 H 8.823284 10.887701 5.825360 3.481972 9.999573 39 H 7.091659 9.350249 4.862269 3.484480 8.222459 40 H 5.509692 7.694756 2.492159 5.633037 6.771623 41 H 3.961303 4.908513 4.923696 10.758057 4.543000 42 H 6.478406 5.758550 8.249019 14.924079 6.355037 43 H 6.050945 5.203956 7.413689 14.634343 6.075047 44 H 3.282400 3.901276 3.764708 10.637469 4.106548 45 H 2.613187 4.194676 2.693781 8.933707 3.810651 46 H 5.622789 7.070256 2.925501 9.532119 6.709251 47 H 6.653958 7.842343 3.442647 10.483796 7.719864 48 H 5.885575 6.796033 4.133429 11.228554 6.765432 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436312 1.547783 0.000000 14 C 4.696376 2.529180 1.560432 0.000000 15 C 5.865358 3.896806 2.549785 1.529047 0.000000 16 C 5.366276 2.891891 2.504235 1.499542 2.477737 17 C 7.055580 4.643978 4.773106 3.903977 4.683663 18 C 6.702929 4.263244 4.239925 3.656832 4.326619 19 C 10.730912 8.838403 8.884830 8.882447 9.191981 20 C 7.543687 5.242806 5.251829 4.913121 5.438536 21 C 8.527012 6.306748 6.508832 6.130942 6.726406 22 C 9.481685 7.379049 7.568523 7.321343 7.830198 23 C 9.563762 7.550178 7.588022 7.508990 7.869139 24 C 8.701024 6.691048 6.546006 6.558999 6.807612 25 C 7.655358 5.490840 5.291783 5.200807 5.507418 26 C 3.285388 2.527530 1.516868 2.516051 3.004683 27 C 4.012947 3.634664 2.525448 3.555496 3.569363 28 C 4.594255 4.770254 3.793312 4.696531 4.573519 29 C 4.610220 5.105792 4.333937 5.072112 5.081777 30 C 3.982734 4.384470 3.832074 4.406079 4.702684 31 C 3.267994 3.082677 2.547075 3.133268 3.707952 32 H 3.122399 4.452601 5.121448 6.637241 7.566276 33 H 1.077265 2.825046 3.696267 4.708094 5.894001 34 H 4.693599 2.632547 1.919702 2.485204 3.015899 35 H 4.637695 2.754617 2.157689 1.089726 2.154199 36 H 7.921236 5.584562 5.822977 4.937064 5.689255 37 H 8.699867 6.482716 6.813210 6.306015 7.011204 38 H 10.306198 8.250348 8.534689 8.253751 8.806858 39 H 9.006937 7.137759 6.876253 7.026584 7.142736 40 H 7.115697 4.987024 4.558868 4.567102 4.734437 41 H 4.517748 3.892140 2.721473 3.781398 3.656756 42 H 5.433598 6.152782 5.413272 6.115517 6.038217 43 H 4.441319 5.042814 4.676275 5.094425 5.453778 44 H 2.642319 1.086435 2.182589 2.664610 4.135040 45 H 3.274050 1.087406 2.157156 2.844977 4.211321 46 H 6.178728 4.173372 2.770776 2.157402 1.088295 47 H 6.753098 4.686827 3.498804 2.163998 1.088418 48 H 5.816551 4.236165 2.804845 2.165268 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598631 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218810 0.000000 21 C 4.713989 3.015913 2.496426 3.708662 1.398727 22 C 5.964504 4.393016 3.763987 2.446815 2.417087 23 C 6.305803 5.195765 4.257616 1.427237 2.791573 24 C 5.520896 4.937784 3.753298 2.446975 2.417453 25 C 4.140232 3.760640 2.478907 3.709735 1.398107 26 C 3.835227 6.192167 5.724320 10.263402 6.737375 27 C 4.829021 7.189602 6.533416 10.541568 7.367421 28 C 6.072250 8.468130 7.877778 11.884948 8.743556 29 C 6.522443 8.910951 8.509079 12.905197 9.520549 30 C 5.828074 8.133096 7.910510 12.686976 9.048364 31 C 4.498948 6.780108 6.559998 11.430311 7.715599 32 H 7.054989 8.491496 7.722530 10.091702 8.026180 33 H 5.476293 7.188388 7.020958 11.444630 8.013713 34 H 2.477794 4.222194 3.211613 7.092536 3.809384 35 H 2.117408 4.259055 4.326421 9.774868 5.691087 36 H 3.478919 1.076091 2.207046 6.598472 2.933861 37 H 4.824926 2.719829 2.721747 4.570931 2.155495 38 H 6.851605 5.051566 4.634997 2.666802 3.396735 39 H 6.157433 5.875400 4.619373 2.667673 3.397083 40 H 3.755493 4.031176 2.676363 4.581130 2.144025 41 H 4.849686 7.105758 6.273063 9.809493 6.926044 42 H 7.579713 9.970716 9.581139 13.927790 10.589093 43 H 6.472939 8.681440 8.600564 13.558823 9.809226 44 H 3.045703 4.663177 4.600450 9.538727 5.745219 45 H 2.629416 3.927528 3.453234 7.856580 4.313510 46 H 2.745255 4.784258 4.142020 8.473443 5.015588 47 H 2.699369 4.527233 4.395810 9.380046 5.560160 48 H 3.427709 5.714053 5.375581 10.150991 6.475624 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782291 2.404398 1.382375 0.000000 26 C 8.015921 9.055276 9.003816 7.891223 6.680169 27 C 8.708988 9.622369 9.375598 8.147217 7.054295 28 C 10.085921 11.003950 10.739457 9.492767 8.420461 29 C 10.820856 11.835739 11.699297 10.512280 9.362614 30 C 10.278502 11.387205 11.411160 10.322166 9.090521 31 C 8.922180 10.050165 10.129328 9.089873 7.830294 32 H 8.945937 9.509472 9.230337 8.339531 7.699696 33 H 8.979050 10.029867 10.218244 9.385257 8.257438 34 H 5.153465 6.031274 5.848694 4.709230 3.525510 35 H 6.801679 8.063667 8.378199 7.512116 6.140200 36 H 2.910885 4.235711 5.266987 5.287556 4.292795 37 H 1.080678 2.126282 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150517 1.080279 2.141602 40 H 3.385980 3.861933 3.384331 2.136880 1.079676 41 H 8.290059 9.091656 8.712543 7.427731 6.432338 42 H 11.895524 12.901779 12.739632 11.533206 10.403153 43 H 10.988179 12.147138 12.256044 11.217121 9.955616 44 H 6.706079 7.876887 8.209146 7.450286 6.202381 45 H 5.305831 6.352989 6.569294 5.800818 4.634854 46 H 6.365112 7.340204 7.212999 6.060433 4.840763 47 H 6.750567 7.894990 8.042811 7.080929 5.780473 48 H 7.781865 8.869195 8.853059 7.736145 6.466577 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385749 1.380328 32 H 5.149644 5.149260 5.730229 6.281073 6.275931 33 H 3.380893 4.288190 4.715958 4.429845 3.545388 34 H 3.182046 3.591196 4.972924 5.854770 5.615180 35 H 2.708618 3.937672 4.875912 4.948124 4.036925 36 H 7.235136 8.258239 9.529977 9.937619 9.111304 37 H 8.324017 9.154101 10.513255 11.133294 10.468590 38 H 10.034928 10.648859 12.031302 12.830929 12.334204 39 H 8.109380 8.183234 9.480697 10.594515 10.544390 40 H 5.853409 6.107289 7.455441 8.452898 8.277063 41 H 2.141461 1.078118 2.141906 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896230 4.194358 5.172793 5.233391 4.260439 45 H 3.444036 4.433395 5.669207 6.124980 5.452129 46 H 3.359999 3.612941 4.718052 5.485948 5.324523 47 H 3.996493 4.612446 5.524004 5.913592 5.448409 48 H 2.664217 3.039703 3.796365 4.215540 3.950404 31 32 33 34 35 31 C 0.000000 32 H 5.733515 0.000000 33 H 2.922985 4.152119 0.000000 34 H 4.416674 5.373873 5.236168 0.000000 35 H 2.802295 7.008366 4.401455 3.493622 0.000000 36 H 7.761636 9.337869 8.024407 5.258284 5.199080 37 H 9.094305 9.389683 9.049209 5.699785 6.827053 38 H 10.982694 10.326615 10.833296 7.060565 8.936083 39 H 9.384624 8.349526 9.759131 4.970008 8.039355 40 H 7.073575 7.171771 7.730656 2.701194 5.585696 41 H 3.358151 5.069571 4.986132 3.153177 4.414158 42 H 3.376682 6.966448 5.203422 6.903962 5.945640 43 H 2.129215 6.956013 3.776885 6.532769 4.528227 44 H 2.969385 5.152374 2.546142 3.532454 2.452461 45 H 4.131319 4.677429 3.708990 2.391556 3.254594 46 H 4.352969 7.437632 6.384529 2.558642 3.053945 47 H 4.501065 8.581891 6.690650 3.844828 2.509811 48 H 3.199772 7.601581 5.768412 3.657285 2.478302 36 37 38 39 40 36 H 0.000000 37 H 2.266482 0.000000 38 H 4.687846 2.450182 0.000000 39 H 6.302275 4.943056 4.290438 0.000000 40 H 4.766391 4.285163 4.942096 2.466782 0.000000 41 H 8.179008 8.846183 10.141883 7.359666 5.433467 42 H 10.992790 12.211379 13.901721 11.576802 9.474452 43 H 9.606772 11.093501 13.060359 11.493217 9.188444 44 H 5.523694 6.714063 8.682972 7.990016 5.784083 45 H 4.824707 5.494441 7.202014 6.325315 4.279347 46 H 5.801812 6.805583 8.361141 6.284905 3.967190 47 H 5.430298 6.940058 8.820082 7.494071 5.126255 48 H 6.718569 8.073997 9.858503 7.989545 5.623307 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517984 0.000000 44 H 4.653852 6.242863 4.712686 0.000000 45 H 4.477380 7.181873 6.118686 1.767529 0.000000 46 H 3.373979 6.437821 6.188001 4.650861 4.329035 47 H 4.722751 6.817262 6.074879 4.768523 4.904855 48 H 3.317557 5.104872 4.705932 4.427623 4.775496 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390041 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4041196075 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3642744630 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000051 -0.000003 0.000008 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 830. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 3556 3308. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1637. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2064 290. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000058 0.000004216 0.000001376 2 9 0.000002372 0.000003574 0.000001673 3 9 -0.000001812 -0.000001392 -0.000000756 4 8 -0.000000951 -0.000000860 -0.000000431 5 7 0.000004008 -0.000000898 0.000000271 6 7 0.000003724 -0.000002929 -0.000000453 7 7 0.000005716 -0.000002339 0.000000156 8 7 -0.000001132 0.000000754 0.000000257 9 7 -0.000003231 -0.000006291 -0.000002725 10 6 0.000004842 -0.000003779 -0.000000161 11 6 0.000005020 -0.000000199 0.000000797 12 6 0.000002321 0.000000352 0.000000553 13 6 0.000000663 0.000000488 0.000000281 14 6 -0.000000953 0.000002461 0.000000818 15 6 -0.000002931 0.000002785 0.000000419 16 6 -0.000000891 0.000002591 0.000000564 17 6 -0.000000297 0.000002921 0.000000926 18 6 -0.000001033 0.000001116 0.000000225 19 6 -0.000002823 -0.000005128 -0.000002128 20 6 -0.000001452 -0.000000447 -0.000000338 21 6 -0.000000961 -0.000000383 -0.000000433 22 6 -0.000001398 -0.000001876 -0.000000878 23 6 -0.000002466 -0.000003427 -0.000001720 24 6 -0.000002875 -0.000003610 -0.000001747 25 6 -0.000002548 -0.000002026 -0.000001082 26 6 0.000000238 0.000000942 0.000000351 27 6 -0.000000687 -0.000000346 -0.000000437 28 6 -0.000000655 -0.000000289 -0.000000087 29 6 0.000000247 0.000001279 0.000000471 30 6 0.000001419 0.000002511 0.000000910 31 6 0.000001279 0.000002280 0.000001125 32 1 0.000005135 -0.000005152 -0.000000873 33 1 0.000005344 0.000000669 0.000001222 34 1 -0.000000981 -0.000000914 -0.000000476 35 1 -0.000000031 0.000003857 0.000001271 36 1 -0.000000111 0.000003514 0.000001134 37 1 -0.000000158 0.000000848 0.000000239 38 1 -0.000000988 -0.000001843 -0.000000800 39 1 -0.000003684 -0.000004802 -0.000002266 40 1 -0.000002870 -0.000002099 -0.000001232 41 1 -0.000001588 -0.000001506 -0.000000827 42 1 0.000000260 0.000001343 0.000000514 43 1 0.000002198 0.000003631 0.000001632 44 1 0.000003061 0.000001847 0.000001162 45 1 0.000002375 0.000000022 0.000000484 46 1 -0.000003842 0.000001503 -0.000000167 47 1 -0.000003805 0.000004033 0.000000710 48 1 -0.000003129 0.000002999 0.000000476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006291 RMS 0.000002237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000067 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= 5.23D-11 DEPred=-2.38D-11 R=-2.20D+00 Trust test=-2.20D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-8.65765699D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052723D-03 Quartic linear search produced a step of -0.86325. Iteration 1 RMS(Cart)= 0.00002913 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 -0.00000 0.00000 -0.00000 3.27244 R2 3.23561 -0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 0.00000 0.00000 -0.00000 0.00000 2.56298 R4 2.53867 -0.00000 -0.00000 0.00000 0.00000 2.53867 R5 2.65389 -0.00000 -0.00000 0.00000 -0.00000 2.65388 R6 1.83695 0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 0.00000 -0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 0.00000 0.00000 -0.00000 0.00000 2.53797 R9 2.72467 0.00000 0.00000 -0.00000 0.00000 2.72467 R10 2.49224 -0.00000 -0.00000 0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 -0.00000 0.00000 2.56254 R12 2.49072 -0.00000 -0.00000 0.00000 0.00000 2.49072 R13 2.45905 0.00000 0.00000 -0.00000 0.00000 2.45905 R14 2.60084 0.00000 -0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 0.00000 -0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 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-0.00000 0.00534 D101 3.13375 0.00000 0.00000 -0.00000 0.00000 3.13375 D102 -0.01043 0.00000 0.00000 -0.00000 0.00000 -0.01043 D103 -0.00195 0.00000 -0.00000 -0.00000 -0.00000 -0.00195 D104 3.13706 -0.00000 -0.00000 -0.00000 -0.00000 3.13706 D105 0.02911 -0.00000 -0.00000 0.00000 -0.00000 0.02911 D106 -3.13400 -0.00000 -0.00000 0.00000 -0.00000 -3.13400 D107 -3.11849 0.00000 0.00000 0.00000 0.00000 -3.11849 D108 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D109 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D110 -0.00111 -0.00000 -0.00000 0.00000 0.00000 -0.00111 D111 0.00276 -0.00000 -0.00000 0.00000 -0.00000 0.00276 D112 -3.14010 0.00000 0.00000 -0.00000 0.00000 -3.14010 D113 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13831 D114 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 D115 0.00455 0.00000 0.00000 0.00000 0.00000 0.00455 D116 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D117 -0.00481 0.00000 0.00000 -0.00000 0.00000 -0.00481 D118 3.13356 -0.00000 -0.00000 -0.00000 -0.00000 3.13355 D119 -3.14136 0.00000 0.00000 -0.00000 0.00000 -3.14136 D120 -0.00300 -0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D121 3.12212 -0.00000 -0.00000 0.00000 -0.00000 3.12212 D122 0.00185 -0.00000 -0.00000 -0.00000 -0.00000 0.00185 D123 -0.01631 -0.00000 0.00000 0.00000 0.00000 -0.01631 D124 -3.13658 0.00000 -0.00000 -0.00000 -0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.077054D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901844 8.101461 6.704199 2 9 0 -1.704622 11.027366 3.033246 3 9 0 2.317923 9.179438 -0.077771 4 8 0 1.178727 8.316904 4.486450 5 7 0 1.080399 11.284860 4.982747 6 7 0 2.362990 11.070281 5.339852 7 7 0 2.165371 13.019813 4.214702 8 7 0 -0.479052 7.325830 6.511563 9 7 0 3.573588 4.012771 12.031498 10 6 0 2.969502 12.137810 4.858346 11 6 0 0.983826 12.443676 4.310764 12 6 0 0.046628 10.313048 5.239232 13 6 0 0.063800 9.133622 4.237090 14 6 0 -1.256565 8.316974 4.394170 15 6 0 -1.258390 7.086946 3.485869 16 6 0 -1.425893 7.893479 5.822668 17 6 0 -2.170087 7.374645 8.070925 18 6 0 -0.876433 7.028209 7.795199 19 6 0 2.818876 4.523987 11.315292 20 6 0 0.069649 6.386334 8.713030 21 6 0 -0.205995 6.278581 10.080087 22 6 0 0.689037 5.667140 10.935962 23 6 0 1.889059 5.153216 10.434088 24 6 0 2.177861 5.258781 9.070996 25 6 0 1.273031 5.869942 8.223220 26 6 0 0.190198 9.631058 2.809690 27 6 0 1.219916 9.176781 1.992224 28 6 0 1.314260 9.633878 0.690921 29 6 0 0.417206 10.536734 0.151825 30 6 0 -0.612056 11.000286 0.959351 31 6 0 -0.703511 10.541400 2.257952 32 1 0 4.029055 12.287943 4.982853 33 1 0 0.047250 12.817225 3.931572 34 1 0 1.001547 7.861360 5.326694 35 1 0 -2.084779 8.971397 4.123439 36 1 0 -2.727161 7.231271 8.980366 37 1 0 -1.121337 6.686769 10.484314 38 1 0 0.469749 5.590318 11.990847 39 1 0 3.104877 4.860967 8.684488 40 1 0 1.490022 5.946604 7.168356 41 1 0 1.939323 8.473077 2.378995 42 1 0 0.526709 10.869001 -0.869542 43 1 0 -1.338837 11.711824 0.596620 44 1 0 -0.907932 10.830795 5.206127 45 1 0 0.197128 9.919349 6.241630 46 1 0 -0.406013 6.452281 3.720474 47 1 0 -2.172329 6.512838 3.626475 48 1 0 -1.194030 7.384742 2.440862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844600 0.000000 3 F 8.625724 5.410557 0.000000 4 O 4.649289 4.215697 4.782661 0.000000 5 N 5.381049 3.409281 5.618995 3.010771 0.000000 6 N 6.196274 4.676295 5.738289 3.116385 1.348558 7 N 7.487620 4.510269 5.761691 4.812968 2.185662 8 N 2.551202 5.225139 7.394475 2.798489 4.521403 9 N 9.328919 12.571101 13.225187 9.010476 10.429965 10 C 7.360163 5.139213 5.791526 4.236095 2.076466 11 C 6.299349 3.296322 5.629769 4.135105 1.343035 12 C 3.966198 2.905770 5.891891 2.415144 1.441834 13 C 3.993373 2.857065 4.868387 1.404375 2.493452 14 C 2.844226 3.065794 5.789565 2.437040 3.823110 15 C 3.753376 3.991353 5.465169 2.907491 5.033196 16 C 1.731700 4.204736 7.105282 2.957839 4.299817 17 C 1.712212 6.239971 9.476326 4.995084 5.949142 18 C 2.538591 6.273384 8.764437 4.102711 5.464262 19 C 8.172339 11.460726 12.317713 7.981816 9.425117 20 C 3.975781 7.546334 9.493911 4.777147 6.239566 21 C 4.689042 8.628720 10.861272 6.112364 7.259512 22 C 6.060376 9.844518 11.674409 6.989796 8.194676 23 C 6.749591 10.109038 11.264705 6.774061 8.244278 24 C 6.283786 9.208945 9.954452 5.600754 7.364227 25 C 4.971587 7.899447 8.997278 4.467658 6.313407 26 C 5.202652 2.364317 3.615052 2.348555 2.872228 27 C 6.352001 3.614043 2.343183 2.638607 3.661514 28 C 7.502222 4.067178 1.343407 4.019804 4.604367 29 C 7.738233 3.611850 2.346847 4.929152 4.933287 30 C 6.830050 2.344242 3.602206 4.779945 4.374140 31 C 5.527664 1.356269 4.054578 3.668433 3.340594 32 H 8.278105 6.185877 6.180671 4.913241 3.114602 33 H 6.214744 2.660760 5.870629 4.673438 2.126148 34 H 4.146278 4.754665 5.716505 0.972072 3.441637 35 H 2.843362 2.357975 6.089107 3.348225 4.013586 36 H 2.443089 7.129107 10.549791 6.052260 6.849092 37 H 4.411443 8.642882 11.384180 6.627368 7.500488 38 H 6.754415 10.701775 12.725922 8.015791 9.050645 39 H 7.106550 9.648435 9.800290 5.768629 7.685559 40 H 4.913994 7.288280 7.977656 3.592750 5.782877 41 H 6.502490 4.497862 2.584180 2.245943 3.927263 42 H 8.762180 4.498407 2.586498 5.968666 5.893114 43 H 7.265000 2.557231 4.498852 5.744074 5.027237 44 H 3.697183 2.322664 6.407238 3.345403 2.051715 45 H 3.622473 3.890769 6.706719 2.571385 2.056594 46 H 4.225113 4.805212 5.411458 2.564165 5.211197 47 H 3.539533 4.577295 6.402699 3.901768 5.932277 48 H 4.648264 3.725632 4.679558 3.268537 5.181229 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844690 6.685057 0.000000 9 N 9.800619 12.008838 7.607229 0.000000 10 C 1.318834 1.356036 6.146609 10.855197 0.000000 11 C 2.201665 1.318032 5.759850 11.721637 2.082381 12 C 2.439070 3.586825 3.289169 9.913013 3.466703 13 C 3.202032 4.418098 2.955677 9.964664 4.225425 14 C 4.645018 5.818810 2.463787 10.009262 5.716108 15 C 5.693734 6.888560 3.133570 10.287194 6.728299 16 C 4.967979 6.462355 1.301272 8.865906 6.185771 17 C 6.454864 8.095343 2.300780 7.744556 7.708683 18 C 5.732446 7.613925 1.376303 6.844106 7.037354 19 C 8.875115 11.091641 6.465482 1.159261 9.984245 20 C 6.211047 8.284325 2.455643 5.378069 7.506478 21 C 7.213176 9.245017 3.729028 4.819456 8.466460 22 C 7.956915 10.070586 4.867339 3.501111 9.165561 23 C 7.822245 10.031972 5.070938 2.586498 9.002268 24 C 6.908635 9.155183 4.228779 3.502167 8.105194 25 C 6.045275 8.245310 2.849416 4.821269 7.313451 26 C 3.632369 4.166417 4.412010 11.316104 4.266770 27 C 4.012303 4.538964 5.170777 11.532294 4.476986 28 C 4.977514 4.960441 6.513288 12.857298 5.135848 29 C 5.566541 5.072350 7.180491 13.915872 5.588292 30 C 5.295715 4.731797 6.659308 13.745452 5.415135 31 C 4.379640 4.266366 5.336991 12.507549 4.775102 32 H 2.094259 2.144530 6.876230 10.879767 1.077355 33 H 3.224549 2.146541 6.090055 12.472461 3.140075 34 H 3.485810 5.403763 1.970502 8.147480 4.730774 35 H 5.066322 5.870415 3.315024 10.915241 6.009327 36 H 7.341729 8.952969 3.340348 7.705037 8.574215 37 H 7.604025 9.498312 4.074761 5.620175 8.837439 38 H 8.823270 10.887652 5.825356 3.481972 9.999550 39 H 7.091726 9.350318 4.862273 3.484480 8.222539 40 H 5.509771 7.694834 2.492167 5.633037 6.771710 41 H 3.961267 4.908536 4.923701 10.758065 4.542986 42 H 6.478350 5.758536 8.249020 14.924082 6.354983 43 H 6.050897 5.203925 7.413685 14.634336 6.074995 44 H 3.282403 3.901271 3.764688 10.637442 4.106548 45 H 2.613199 4.194675 2.693774 8.933684 3.810657 46 H 5.622783 7.070273 2.925509 9.532133 6.709255 47 H 6.653952 7.842345 3.442656 10.483812 7.719861 48 H 5.885554 6.796037 4.133434 11.228566 6.765419 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436326 1.547783 0.000000 14 C 4.696379 2.529180 1.560433 0.000000 15 C 5.865369 3.896806 2.549785 1.529047 0.000000 16 C 5.366273 2.891890 2.504235 1.499542 2.477738 17 C 7.055569 4.643977 4.773106 3.903977 4.683663 18 C 6.702920 4.263235 4.239922 3.656831 4.326623 19 C 10.730903 8.838387 8.884825 8.882448 9.191992 20 C 7.543677 5.242793 5.251825 4.913122 5.438544 21 C 8.526967 6.306712 6.508814 6.130938 6.726418 22 C 9.481645 7.379016 7.568507 7.321340 7.830211 23 C 9.563753 7.550162 7.588016 7.508990 7.869149 24 C 8.701049 6.691052 6.546013 6.559003 6.807617 25 C 7.655386 5.490850 5.291793 5.200812 5.507421 26 C 3.285406 2.527528 1.516868 2.516051 3.004685 27 C 4.012975 3.634662 2.525448 3.555498 3.569368 28 C 4.594280 4.770251 3.793312 4.696533 4.573524 29 C 4.610234 5.105789 4.333937 5.072114 5.081782 30 C 3.982736 4.384467 3.832074 4.406079 4.702688 31 C 3.267996 3.082675 2.547075 3.133267 3.707954 32 H 3.122399 4.452602 5.121441 6.637237 7.566268 33 H 1.077265 2.825045 3.696289 4.708098 5.894019 34 H 4.693618 2.632545 1.919702 2.485207 3.015903 35 H 4.637688 2.754617 2.157690 1.089726 2.154199 36 H 7.921224 5.584563 5.822978 4.937064 5.689255 37 H 8.699794 6.482663 6.813182 6.306006 7.011216 38 H 10.306138 8.250304 8.534667 8.253745 8.806873 39 H 9.006987 7.137778 6.876269 7.026592 7.142740 40 H 7.115759 4.987058 4.558894 4.567111 4.734434 41 H 4.517783 3.892139 2.721474 3.781401 3.656761 42 H 5.433611 6.152779 5.413272 6.115519 6.038222 43 H 4.441311 5.042811 4.676274 5.094424 5.453781 44 H 2.642312 1.086435 2.182588 2.664603 4.135035 45 H 3.274045 1.087406 2.157157 2.844984 4.211325 46 H 6.178746 4.173372 2.770776 2.157402 1.088295 47 H 6.753104 4.686828 3.498804 2.163998 1.088418 48 H 5.816563 4.236164 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598629 5.684847 0.000000 20 C 3.586408 2.530903 1.466113 4.218809 0.000000 21 C 4.713986 3.015915 2.496426 3.708662 1.398727 22 C 5.964502 4.393017 3.763986 2.446815 2.417087 23 C 6.305803 5.195763 4.257615 1.427237 2.791573 24 C 5.520898 4.937780 3.753298 2.446975 2.417452 25 C 4.140234 3.760636 2.478907 3.709736 1.398107 26 C 3.835227 6.192167 5.724319 10.263399 6.737372 27 C 4.829023 7.189604 6.533418 10.541572 7.367424 28 C 6.072252 8.468132 7.877780 11.884953 8.743559 29 C 6.522444 8.910951 8.509079 12.905198 9.520549 30 C 5.828073 8.133094 7.910507 12.686972 9.048360 31 C 4.498946 6.780106 6.559993 11.430304 7.715593 32 H 7.055002 8.491528 7.722558 10.091745 8.026213 33 H 5.476282 7.188359 7.020934 11.444606 8.013688 34 H 2.477798 4.222197 3.211614 7.092534 3.809384 35 H 2.117408 4.259054 4.326419 9.774867 5.691086 36 H 3.478919 1.076091 2.207046 6.598468 2.933860 37 H 4.824919 2.719834 2.721745 4.570932 2.155494 38 H 6.851601 5.051568 4.634997 2.666802 3.396735 39 H 6.157436 5.875396 4.619373 2.667673 3.397083 40 H 3.755497 4.031170 2.676362 4.581131 2.144024 41 H 4.849690 7.105763 6.273068 9.809501 6.926050 42 H 7.579714 9.970716 9.581139 13.927792 10.589093 43 H 6.472937 8.681436 8.600559 13.558816 9.809219 44 H 3.045690 4.663161 4.600429 9.538700 5.745194 45 H 2.629424 3.927536 3.453230 7.856559 4.313497 46 H 2.745255 4.784259 4.142026 8.473458 5.015598 47 H 2.699371 4.527234 4.395818 9.380061 5.560172 48 H 3.427709 5.714053 5.375585 10.151002 6.475631 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015905 9.055262 9.003813 7.891233 6.680181 27 C 8.708979 9.622362 9.375601 8.147232 7.054311 28 C 10.085912 11.003943 10.739462 9.492783 8.420477 29 C 10.820843 11.835728 11.699298 10.512293 9.362628 30 C 10.278483 11.387188 11.411155 10.322175 9.090532 31 C 8.922160 10.050146 10.129321 9.089880 7.830303 32 H 8.945942 9.509482 9.230378 8.339601 7.699765 33 H 8.978989 10.029810 10.218220 9.385268 8.257453 34 H 5.153454 6.031264 5.848692 4.709239 3.525523 35 H 6.801672 8.063661 8.378198 7.512119 6.140205 36 H 2.910890 4.235713 5.266983 5.287549 4.292787 37 H 1.080678 2.126283 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399314 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290055 9.091654 8.712550 7.427750 6.432357 42 H 11.895511 12.901768 12.739633 11.533220 10.403168 43 H 10.988158 12.147118 12.256037 11.217129 9.955625 44 H 6.706031 7.876842 8.209120 7.450280 6.202379 45 H 5.305794 6.352952 6.569274 5.800819 4.634863 46 H 6.365129 7.340221 7.213012 6.060440 4.840767 47 H 6.750589 7.895012 8.042826 7.080933 5.780474 48 H 7.781874 8.869206 8.853068 7.736151 6.466581 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398479 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380328 32 H 5.149611 5.149219 5.730170 6.281005 6.275870 33 H 3.380935 4.288246 4.716018 4.429898 3.545427 34 H 3.182047 3.591198 4.972927 5.854772 5.615181 35 H 2.708617 3.937672 4.875912 4.948123 4.036924 36 H 7.235137 8.258242 9.529979 9.937619 9.111303 37 H 8.323990 9.154081 10.513235 11.133269 10.468558 38 H 10.034907 10.648846 12.031288 12.830910 12.334179 39 H 8.109400 8.183259 9.480723 10.594539 10.544410 40 H 5.853436 6.107319 7.455471 8.452925 8.277088 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896233 4.194361 5.172797 5.233396 4.260443 45 H 3.444034 4.433391 5.669202 6.124976 5.452126 46 H 3.360002 3.612947 4.718060 5.485955 5.324528 47 H 3.996495 4.612450 5.524009 5.913597 5.448412 48 H 2.664218 3.039706 3.796370 4.215546 3.950409 31 32 33 34 35 31 C 0.000000 32 H 5.733470 0.000000 33 H 2.923017 4.152120 0.000000 34 H 4.416674 5.373888 5.236186 0.000000 35 H 2.802294 7.008354 4.401449 3.493624 0.000000 36 H 7.761634 9.337907 8.024374 5.258288 5.199081 37 H 9.094272 9.389662 9.049117 5.699766 6.827040 38 H 10.982668 10.326607 10.833218 7.060550 8.936074 39 H 9.384642 8.349622 9.759167 4.970024 8.039362 40 H 7.073599 7.171868 7.730705 2.701226 5.585705 41 H 3.358151 5.069542 4.986187 3.153181 4.414159 42 H 3.376682 6.966373 5.203475 6.903964 5.945639 43 H 2.129215 6.955949 3.776912 6.532769 4.528225 44 H 2.969389 5.152375 2.546128 3.532447 2.452456 45 H 4.131318 4.677438 3.708979 2.391550 3.254604 46 H 4.352972 7.437633 6.384554 2.558647 3.053945 47 H 4.501066 8.581886 6.690659 3.844834 2.509811 48 H 3.199774 7.601561 5.768438 3.657288 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266498 0.000000 38 H 4.687852 2.450184 0.000000 39 H 6.302266 4.943056 4.290438 0.000000 40 H 4.766381 4.285162 4.942096 2.466783 0.000000 41 H 8.179013 8.846170 10.141875 7.359694 5.433499 42 H 10.992791 12.211354 13.901703 11.576827 9.474480 43 H 9.606769 11.093465 13.060331 11.493235 9.188467 44 H 5.523681 6.713996 8.682916 7.990024 5.784103 45 H 4.824718 5.494387 7.201966 6.325329 4.279381 46 H 5.801812 6.805601 8.361161 6.284908 3.967184 47 H 5.430298 6.940085 8.820110 7.494070 5.126242 48 H 6.718569 8.074006 9.858516 7.989551 5.623307 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653855 6.242868 4.712690 0.000000 45 H 4.477376 7.181868 6.118685 1.767529 0.000000 46 H 3.373986 6.437828 6.188005 4.650856 4.329037 47 H 4.722756 6.817267 6.074882 4.768516 4.904863 48 H 3.317560 5.104878 4.705936 4.427620 4.775499 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390043 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4044379852 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3645928370 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000022 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000050 -0.000000 -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= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3293. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1366 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3449. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2406 1383. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000063 0.000004285 0.000001510 2 9 0.000002389 0.000003535 0.000001639 3 9 -0.000001801 -0.000001414 -0.000000761 4 8 -0.000000707 -0.000000942 -0.000000442 5 7 0.000003760 -0.000000985 0.000000461 6 7 0.000003605 -0.000002843 -0.000000251 7 7 0.000005886 -0.000002301 0.000000304 8 7 -0.000001244 0.000000831 0.000000020 9 7 -0.000003252 -0.000006302 -0.000002734 10 6 0.000004780 -0.000003590 -0.000000437 11 6 0.000005104 -0.000000646 0.000000542 12 6 0.000002493 0.000000489 0.000000588 13 6 0.000000168 0.000000661 0.000000332 14 6 -0.000000773 0.000002577 0.000000705 15 6 -0.000003038 0.000002755 0.000000417 16 6 -0.000000633 0.000002429 0.000000759 17 6 -0.000000375 0.000003001 0.000000976 18 6 -0.000001020 0.000001131 0.000000124 19 6 -0.000002858 -0.000005056 -0.000002212 20 6 -0.000001478 -0.000000457 -0.000000360 21 6 -0.000001020 -0.000000450 -0.000000328 22 6 -0.000001455 -0.000001894 -0.000000875 23 6 -0.000002367 -0.000003510 -0.000001599 24 6 -0.000002897 -0.000003555 -0.000001764 25 6 -0.000002399 -0.000001971 -0.000001160 26 6 0.000000323 0.000000838 0.000000376 27 6 -0.000000702 -0.000000423 -0.000000330 28 6 -0.000000709 -0.000000180 -0.000000270 29 6 0.000000289 0.000001224 0.000000511 30 6 0.000001357 0.000002514 0.000001058 31 6 0.000001234 0.000002399 0.000000964 32 1 0.000005129 -0.000005189 -0.000000844 33 1 0.000005366 0.000000843 0.000001221 34 1 -0.000001048 -0.000000920 -0.000000517 35 1 -0.000000002 0.000003801 0.000001294 36 1 -0.000000113 0.000003503 0.000001158 37 1 -0.000000176 0.000000773 0.000000232 38 1 -0.000001019 -0.000001874 -0.000000802 39 1 -0.000003652 -0.000004773 -0.000002278 40 1 -0.000002857 -0.000002082 -0.000001208 41 1 -0.000001578 -0.000001519 -0.000000783 42 1 0.000000275 0.000001334 0.000000509 43 1 0.000002199 0.000003628 0.000001638 44 1 0.000003188 0.000001863 0.000001222 45 1 0.000002360 -0.000000059 0.000000415 46 1 -0.000003808 0.000001501 -0.000000173 47 1 -0.000003767 0.000004063 0.000000714 48 1 -0.000003096 0.000002958 0.000000434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006302 RMS 0.000002235 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 0.000000033 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= -2.96D-11 DEPred=-3.08D-11 R= 9.61D-01 Trust test= 9.61D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-3.27182663D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052723D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003295 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 -0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 -0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65389 R6 1.83695 -0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 -0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 -0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 -0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 -0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 -0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 -0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 -0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 -0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85595 -0.00000 0.00000 -0.00000 -0.00000 1.85595 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12652 -0.00000 0.00000 -0.00000 -0.00000 2.12652 A5 2.23828 0.00000 0.00000 0.00000 0.00000 2.23828 A6 1.78433 -0.00000 0.00000 -0.00000 -0.00000 1.78433 A7 1.78512 -0.00000 0.00000 -0.00000 -0.00000 1.78512 A8 1.95843 -0.00000 0.00000 0.00000 0.00000 1.95843 A9 2.01205 0.00000 0.00000 0.00000 0.00000 2.01205 A10 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A11 2.15007 -0.00000 0.00000 0.00000 0.00000 2.15007 A12 1.92748 -0.00000 0.00000 0.00000 0.00000 1.92748 A13 2.13866 0.00000 0.00000 0.00000 0.00000 2.13866 A14 2.21698 -0.00000 0.00000 -0.00000 -0.00000 2.21698 A15 1.97194 -0.00000 0.00000 -0.00000 -0.00000 1.97194 A16 1.87898 0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.88470 0.00000 0.00000 -0.00000 -0.00000 1.88470 A18 1.93174 0.00000 0.00000 0.00000 0.00000 1.93174 A19 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A20 1.89888 -0.00000 0.00000 0.00000 0.00000 1.89888 A21 1.91452 -0.00000 0.00000 -0.00000 -0.00000 1.91452 A22 1.92787 -0.00000 0.00000 0.00000 0.00000 1.92787 A23 1.86674 0.00000 0.00000 -0.00000 -0.00000 1.86674 A24 1.90099 0.00000 0.00000 0.00000 0.00000 1.90100 A25 1.93940 -0.00000 0.00000 0.00000 0.00000 1.93940 A26 1.91438 -0.00000 0.00000 -0.00000 -0.00000 1.91438 A27 1.94144 -0.00000 0.00000 0.00000 0.00000 1.94144 A28 1.91691 0.00000 0.00000 0.00000 0.00000 1.91691 A29 1.87947 0.00000 0.00000 -0.00000 -0.00000 1.87947 A30 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A31 1.91199 -0.00000 0.00000 -0.00000 -0.00000 1.91199 A32 1.89700 0.00000 0.00000 0.00000 0.00000 1.89700 A33 1.91786 0.00000 0.00000 -0.00000 -0.00000 1.91786 A34 1.92685 -0.00000 0.00000 -0.00000 -0.00000 1.92685 A35 1.92851 0.00000 0.00000 0.00000 0.00000 1.92852 A36 1.89886 0.00000 0.00000 0.00000 0.00000 1.89886 A37 1.89673 -0.00000 0.00000 -0.00000 -0.00000 1.89673 A38 1.89439 0.00000 0.00000 0.00000 0.00000 1.89439 A39 1.98566 0.00000 0.00000 -0.00000 -0.00000 1.98566 A40 2.14989 0.00000 0.00000 0.00000 0.00000 2.14989 A41 2.14761 -0.00000 0.00000 -0.00000 -0.00000 2.14761 A42 1.92937 -0.00000 0.00000 0.00000 0.00000 1.92937 A43 2.10589 0.00000 0.00000 -0.00000 -0.00000 2.10588 A44 2.24779 -0.00000 0.00000 0.00000 0.00000 2.24780 A45 1.98937 0.00000 0.00000 -0.00000 -0.00000 1.98937 A46 2.08545 0.00000 0.00000 0.00000 0.00000 2.08545 A47 2.20833 -0.00000 0.00000 0.00000 0.00000 2.20833 A48 2.11579 -0.00000 0.00000 0.00000 0.00000 2.11579 A49 2.09186 0.00000 0.00000 0.00000 0.00000 2.09186 A50 2.07553 0.00000 0.00000 -0.00000 -0.00000 2.07553 A51 2.10838 0.00000 0.00000 0.00000 0.00000 2.10838 A52 2.09833 -0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07639 -0.00000 0.00000 -0.00000 -0.00000 2.07639 A54 2.09019 -0.00000 0.00000 0.00000 0.00000 2.09019 A55 2.10031 0.00000 0.00000 -0.00000 -0.00000 2.10031 A56 2.09266 -0.00000 0.00000 -0.00000 -0.00000 2.09266 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A59 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A60 2.09020 -0.00000 0.00000 0.00000 0.00000 2.09020 A61 2.09272 -0.00000 0.00000 0.00000 0.00000 2.09272 A62 2.10026 0.00000 0.00000 -0.00000 -0.00000 2.10026 A63 2.10810 -0.00000 0.00000 0.00000 0.00000 2.10810 A64 2.08179 -0.00000 0.00000 0.00000 0.00000 2.08179 A65 2.09327 0.00000 0.00000 -0.00000 -0.00000 2.09327 A66 2.10319 0.00000 0.00000 -0.00000 -0.00000 2.10319 A67 2.13501 0.00000 0.00000 0.00000 0.00000 2.13501 A68 2.04497 -0.00000 0.00000 -0.00000 -0.00000 2.04497 A69 2.08945 -0.00000 0.00000 -0.00000 -0.00000 2.08945 A70 2.09013 -0.00000 0.00000 -0.00000 -0.00000 2.09013 A71 2.10361 0.00000 0.00000 0.00000 0.00000 2.10361 A72 2.06888 -0.00000 0.00000 -0.00000 -0.00000 2.06888 A73 2.07449 0.00000 0.00000 0.00000 0.00000 2.07449 A74 2.13982 0.00000 0.00000 0.00000 0.00000 2.13982 A75 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 A76 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A77 2.12099 -0.00000 0.00000 0.00000 0.00000 2.12099 A78 2.07770 0.00000 0.00000 -0.00000 -0.00000 2.07770 A79 2.12204 0.00000 0.00000 0.00000 0.00000 2.12204 A80 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A81 2.07417 0.00000 0.00000 -0.00000 -0.00000 2.07417 A82 2.05734 0.00000 0.00000 0.00000 0.00000 2.05734 A83 2.15148 -0.00000 0.00000 0.00000 0.00000 2.15148 A84 3.14103 0.00000 0.00000 -0.00000 -0.00000 3.14103 A85 3.14189 -0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D2 3.13328 -0.00000 0.00000 -0.00000 -0.00000 3.13328 D3 0.00539 0.00000 0.00000 -0.00000 -0.00000 0.00539 D4 -3.11981 -0.00000 0.00000 -0.00000 -0.00000 -3.11981 D5 1.23305 0.00000 0.00000 0.00001 0.00001 1.23305 D6 -0.86260 -0.00000 0.00000 0.00001 0.00001 -0.86260 D7 -2.94506 0.00000 0.00000 0.00001 0.00001 -2.94505 D8 0.00640 -0.00000 0.00000 0.00000 0.00000 0.00640 D9 3.07635 -0.00000 0.00000 -0.00000 -0.00000 3.07635 D10 -0.00823 -0.00000 0.00000 -0.00000 -0.00000 -0.00823 D11 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.232649D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901845 8.101473 6.704206 2 9 0 -1.704624 11.027372 3.033242 3 9 0 2.317906 9.179420 -0.077778 4 8 0 1.178723 8.316910 4.486450 5 7 0 1.080408 11.284858 4.982748 6 7 0 2.362992 11.070277 5.339880 7 7 0 2.165405 13.019791 4.214693 8 7 0 -0.479055 7.325836 6.511566 9 7 0 3.573597 4.012777 12.031494 10 6 0 2.969519 12.137794 4.858366 11 6 0 0.983856 12.443662 4.310742 12 6 0 0.046627 10.313056 5.239230 13 6 0 0.063795 9.133627 4.237089 14 6 0 -1.256569 8.316981 4.394174 15 6 0 -1.258398 7.086951 3.485875 16 6 0 -1.425895 7.893488 5.822673 17 6 0 -2.170087 7.374653 8.070930 18 6 0 -0.876434 7.028213 7.795202 19 6 0 2.818883 4.523993 11.315288 20 6 0 0.069648 6.386337 8.713031 21 6 0 -0.206021 6.278528 10.080079 22 6 0 0.689014 5.667088 10.935952 23 6 0 1.889064 5.153219 10.434087 24 6 0 2.177890 5.258839 9.071003 25 6 0 1.273057 5.869998 8.223229 26 6 0 0.190192 9.631058 2.809687 27 6 0 1.219905 9.176775 1.992220 28 6 0 1.314247 9.633867 0.690915 29 6 0 0.417194 10.536724 0.151818 30 6 0 -0.612064 11.000282 0.959345 31 6 0 -0.703517 10.541401 2.257948 32 1 0 4.029070 12.287922 4.982891 33 1 0 0.047289 12.817213 3.931529 34 1 0 1.001540 7.861365 5.326693 35 1 0 -2.084783 8.971405 4.123444 36 1 0 -2.727160 7.231283 8.980373 37 1 0 -1.121385 6.686669 10.484301 38 1 0 0.469706 5.590223 11.990830 39 1 0 3.104926 4.861068 8.684502 40 1 0 1.490068 5.946701 7.168373 41 1 0 1.939311 8.473070 2.378992 42 1 0 0.526696 10.868987 -0.869551 43 1 0 -1.338844 11.711820 0.596612 44 1 0 -0.907928 10.830810 5.206119 45 1 0 0.197120 9.919356 6.241629 46 1 0 -0.406021 6.452286 3.720480 47 1 0 -2.172337 6.512845 3.626485 48 1 0 -1.194040 7.384744 2.440867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844606 0.000000 3 F 8.625722 5.410557 0.000000 4 O 4.649289 4.215698 4.782661 0.000000 5 N 5.381050 3.409293 5.619003 3.010763 0.000000 6 N 6.196264 4.676315 5.738327 3.116387 1.348558 7 N 7.487627 4.510287 5.761685 4.812949 2.185662 8 N 2.551202 5.225144 7.394473 2.798490 4.521401 9 N 9.328921 12.571106 13.225182 9.010476 10.429956 10 C 7.360158 5.139234 5.791554 4.236086 2.076466 11 C 6.299361 3.296332 5.629749 4.135086 1.343035 12 C 3.966200 2.905772 5.891894 2.415143 1.441834 13 C 3.993373 2.857066 4.868387 1.404376 2.493452 14 C 2.844226 3.065796 5.789562 2.437040 3.823110 15 C 3.753375 3.991355 5.465163 2.907492 5.033196 16 C 1.731700 4.204741 7.105279 2.957839 4.299816 17 C 1.712212 6.239977 9.476324 4.995085 5.949142 18 C 2.538591 6.273391 8.764435 4.102713 5.464262 19 C 8.172341 11.460731 12.317709 7.981816 9.425108 20 C 3.975781 7.546341 9.493909 4.777148 6.239564 21 C 4.689042 8.628745 10.861282 6.112381 7.259547 22 C 6.060376 9.844540 11.674418 6.989810 8.194704 23 C 6.749593 10.109044 11.264702 6.774061 8.244271 24 C 6.283788 9.208933 9.954435 5.600738 7.364184 25 C 4.971590 7.899434 8.997261 4.467638 6.313362 26 C 5.202653 2.364317 3.615052 2.348555 2.872234 27 C 6.352000 3.614043 2.343183 2.638607 3.661520 28 C 7.502222 4.067178 1.343407 4.019804 4.604376 29 C 7.738234 3.611850 2.346847 4.929152 4.933299 30 C 6.830053 2.344242 3.602206 4.779945 4.374154 31 C 5.527667 1.356269 4.054578 3.668434 3.340606 32 H 8.278095 6.185901 6.180715 4.913234 3.114602 33 H 6.214768 2.660761 5.870586 4.673415 2.126149 34 H 4.146276 4.754666 5.716503 0.972072 3.441631 35 H 2.843362 2.357979 6.089106 3.348225 4.013590 36 H 2.443088 7.129112 10.549788 6.052260 6.849091 37 H 4.411443 8.642925 11.384202 6.627398 7.500555 38 H 6.754414 10.701807 12.725938 8.015812 9.050693 39 H 7.106553 9.648410 9.800261 5.768600 7.685489 40 H 4.913999 7.288250 7.977625 3.592706 5.782793 41 H 6.502488 4.497862 2.584180 2.245943 3.927264 42 H 8.762181 4.498407 2.586498 5.968666 5.893127 43 H 7.265004 2.557231 4.498852 5.744075 5.027252 44 H 3.697195 2.322662 6.407236 3.345404 2.051715 45 H 3.622466 3.890768 6.706723 2.571386 2.056593 46 H 4.225112 4.805214 5.411451 2.564165 5.211194 47 H 3.539532 4.577298 6.402693 3.901768 5.932277 48 H 4.648264 3.725633 4.679551 3.268539 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844679 6.685052 0.000000 9 N 9.800590 12.008817 7.607230 0.000000 10 C 1.318834 1.356036 6.146598 10.855163 0.000000 11 C 2.201665 1.318032 5.759851 11.721629 2.082380 12 C 2.439069 3.586825 3.289173 9.913016 3.466702 13 C 3.202041 4.418092 2.955679 9.964666 4.225427 14 C 4.645021 5.818809 2.463787 10.009263 5.716109 15 C 5.693741 6.888555 3.133568 10.287192 6.728301 16 C 4.967971 6.462354 1.301272 8.865906 6.185765 17 C 6.454849 8.095347 2.300780 7.744558 7.708672 18 C 5.732431 7.613924 1.376304 6.844107 7.037342 19 C 8.875087 11.091622 6.465483 1.159261 9.984213 20 C 6.211028 8.284320 2.455643 5.378070 7.506461 21 C 7.213194 9.245055 3.729033 4.819456 8.466483 22 C 7.956926 10.070615 4.867342 3.501111 9.165576 23 C 7.822219 10.031957 5.070939 2.586498 9.002240 24 C 6.908571 9.155123 4.228777 3.502167 8.105123 25 C 6.045209 8.245252 2.849412 4.821269 7.313381 26 C 3.632394 4.166415 4.412011 11.316105 4.266787 27 C 4.012334 4.538956 5.170776 11.532292 4.477005 28 C 4.977551 4.960440 6.513287 12.857295 5.135876 29 C 5.566579 5.072358 7.180492 13.915871 5.588326 30 C 5.295749 4.731812 6.659310 13.745453 5.415168 31 C 4.379668 4.266378 5.336994 12.507551 4.775127 32 H 2.094258 2.144530 6.876215 10.879719 1.077355 33 H 3.224550 2.146541 6.090062 12.472465 3.140075 34 H 3.485805 5.403747 1.970501 8.147482 4.730762 35 H 5.066329 5.870423 3.315025 10.915242 6.009335 36 H 7.341710 8.952973 3.340348 7.705041 8.574202 37 H 7.604076 9.498390 4.074770 5.620174 8.837500 38 H 8.823302 10.887708 5.825361 3.481972 9.999590 39 H 7.091631 9.350222 4.862268 3.484481 8.222432 40 H 5.509665 7.694732 2.492159 5.633037 6.771598 41 H 3.961293 4.908522 4.923698 10.758062 4.542997 42 H 6.478390 5.758547 8.249020 14.924080 6.355021 43 H 6.050930 5.203946 7.413688 14.634338 6.075030 44 H 3.282401 3.901275 3.764700 10.637451 4.106548 45 H 2.613191 4.194676 2.693775 8.933690 3.810653 46 H 5.622786 7.070261 2.925506 9.532131 6.709251 47 H 6.653955 7.842343 3.442652 10.483810 7.719862 48 H 5.885567 6.796034 4.133432 11.228564 6.765427 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436316 1.547783 0.000000 14 C 4.696377 2.529180 1.560432 0.000000 15 C 5.865362 3.896806 2.549785 1.529047 0.000000 16 C 5.366276 2.891891 2.504236 1.499542 2.477737 17 C 7.055581 4.643981 4.773108 3.903977 4.683661 18 C 6.702927 4.263241 4.239925 3.656832 4.326621 19 C 10.730897 8.838390 8.884826 8.882449 9.191990 20 C 7.543681 5.242800 5.251828 4.913122 5.438541 21 C 8.527012 6.306748 6.508834 6.130943 6.726409 22 C 9.481682 7.379046 7.568524 7.321345 7.830202 23 C 9.563750 7.550167 7.588019 7.508991 7.869147 24 C 8.701005 6.691030 6.545999 6.559000 6.807623 25 C 7.655341 5.490823 5.291776 5.200807 5.507428 26 C 3.285393 2.527530 1.516868 2.516051 3.004684 27 C 4.012956 3.634664 2.525448 3.555496 3.569363 28 C 4.594263 4.770254 3.793312 4.696532 4.573520 29 C 4.610225 5.105792 4.333938 5.072113 5.081779 30 C 3.982735 4.384469 3.832075 4.406080 4.702687 31 C 3.267995 3.082677 2.547076 3.133268 3.707954 32 H 3.122398 4.452601 5.121445 6.637239 7.566272 33 H 1.077265 2.825046 3.696274 4.708096 5.894008 34 H 4.693604 2.632545 1.919701 2.485204 3.015900 35 H 4.637694 2.754617 2.157689 1.089726 2.154199 36 H 7.921236 5.584565 5.822979 4.937064 5.689253 37 H 8.699876 6.482724 6.813216 6.306017 7.011203 38 H 10.306199 8.250349 8.534692 8.253752 8.806861 39 H 9.006912 7.137735 6.876243 7.026585 7.142750 40 H 7.115674 4.987000 4.558857 4.567103 4.734451 41 H 4.517760 3.892140 2.721474 3.781398 3.656755 42 H 5.433602 6.152781 5.413272 6.115518 6.038219 43 H 4.441316 5.042813 4.676275 5.094426 5.453781 44 H 2.642317 1.086435 2.182589 2.664608 4.135039 45 H 3.274049 1.087406 2.157156 2.844979 4.211322 46 H 6.178734 4.173372 2.770776 2.157402 1.088295 47 H 6.753100 4.686828 3.498804 2.163998 1.088418 48 H 5.816555 4.236165 2.804845 2.165268 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716247 6.598632 5.684848 0.000000 20 C 3.586408 2.530904 1.466113 4.218810 0.000000 21 C 4.713990 3.015912 2.496426 3.708662 1.398727 22 C 5.964505 4.393015 3.763987 2.446815 2.417087 23 C 6.305804 5.195766 4.257616 1.427237 2.791574 24 C 5.520896 4.937784 3.753299 2.446975 2.417453 25 C 4.140232 3.760641 2.478907 3.709736 1.398107 26 C 3.835227 6.192169 5.724321 10.263400 6.737374 27 C 4.829022 7.189604 6.533418 10.541570 7.367424 28 C 6.072251 8.468132 7.877780 11.884950 8.743559 29 C 6.522444 8.910952 8.509080 12.905197 9.520550 30 C 5.828074 8.133097 7.910510 12.686973 9.048363 31 C 4.498948 6.780109 6.559998 11.430307 7.715597 32 H 7.054993 8.491510 7.722539 10.091700 8.026187 33 H 5.476291 7.188384 7.020951 11.444612 8.013703 34 H 2.477795 4.222196 3.211614 7.092535 3.809385 35 H 2.117408 4.259054 4.326420 9.774868 5.691087 36 H 3.478919 1.076091 2.207046 6.598472 2.933861 37 H 4.824927 2.719827 2.721747 4.570931 2.155495 38 H 6.851605 5.051565 4.634997 2.666802 3.396735 39 H 6.157433 5.875402 4.619373 2.667673 3.397083 40 H 3.755493 4.031178 2.676363 4.581130 2.144025 41 H 4.849687 7.105760 6.273066 9.809498 6.926048 42 H 7.579714 9.970717 9.581141 13.927791 10.589094 43 H 6.472939 8.681441 8.600563 13.558819 9.809224 44 H 3.045699 4.663175 4.600443 9.538711 5.745209 45 H 2.629419 3.927535 3.453233 7.856565 4.313503 46 H 2.745255 4.784256 4.142022 8.473455 5.015594 47 H 2.699369 4.527230 4.395813 9.380059 5.560167 48 H 3.427709 5.714051 5.375583 10.151000 6.475629 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782291 2.404398 1.382375 0.000000 26 C 8.015924 9.055278 9.003814 7.891218 6.680165 27 C 8.708993 9.622374 9.375600 8.147216 7.054294 28 C 10.085926 11.003955 10.739460 9.492767 8.420460 29 C 10.820860 11.835742 11.699298 10.512278 9.362612 30 C 10.278503 11.387206 11.411158 10.322162 9.090518 31 C 8.922181 10.050165 10.129325 9.089867 7.830289 32 H 8.945956 9.509487 9.230338 8.339517 7.699684 33 H 8.979044 10.029857 10.218228 9.385237 8.257420 34 H 5.153470 6.031277 5.848694 4.709225 3.525504 35 H 6.801679 8.063667 8.378199 7.512115 6.140200 36 H 2.910883 4.235710 5.266987 5.287557 4.292796 37 H 1.080678 2.126282 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150517 1.080279 2.141602 40 H 3.385980 3.861933 3.384331 2.136880 1.079676 41 H 8.290066 9.091663 8.712547 7.427733 6.432338 42 H 11.895527 12.901782 12.739633 11.533205 10.403152 43 H 10.988180 12.147137 12.256041 11.217116 9.955611 44 H 6.706074 7.876879 8.209131 7.450266 6.202362 45 H 5.305832 6.352985 6.569280 5.800796 4.634833 46 H 6.365116 7.340210 7.213010 6.060447 4.840776 47 H 6.750569 7.894995 8.042823 7.080945 5.780489 48 H 7.781867 8.869200 8.853067 7.736155 6.466586 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385750 1.380328 32 H 5.149634 5.149248 5.730212 6.281052 6.275912 33 H 3.380907 4.288209 4.715978 4.429862 3.545401 34 H 3.182046 3.591197 4.972925 5.854771 5.615181 35 H 2.708618 3.937671 4.875912 4.948124 4.036925 36 H 7.235138 8.258241 9.529979 9.937620 9.111305 37 H 8.324023 9.154109 10.513263 11.133300 10.468594 38 H 10.034932 10.648866 12.031308 12.830933 12.334206 39 H 8.109373 8.183230 9.480695 10.594511 10.544383 40 H 5.853401 6.107284 7.455438 8.452894 8.277057 41 H 2.141461 1.078118 2.141906 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400768 3.862819 3.371302 2.159251 1.079847 44 H 2.896231 4.194360 5.172794 5.233393 4.260440 45 H 3.444036 4.433394 5.669206 6.124979 5.452128 46 H 3.360001 3.612943 4.718055 5.485951 5.324527 47 H 3.996493 4.612446 5.524004 5.913594 5.448411 48 H 2.664217 3.039702 3.796365 4.215542 3.950407 31 32 33 34 35 31 C 0.000000 32 H 5.733500 0.000000 33 H 2.922996 4.152119 0.000000 34 H 4.416674 5.373876 5.236173 0.000000 35 H 2.802295 7.008362 4.401455 3.493622 0.000000 36 H 7.761637 9.337886 8.024401 5.258287 5.199080 37 H 9.094309 9.389714 9.049210 5.699793 6.827054 38 H 10.982696 10.326638 10.833289 7.060570 8.936083 39 H 9.384616 8.349498 9.759106 4.970000 8.039354 40 H 7.073567 7.171746 7.730634 2.701181 5.585695 41 H 3.358152 5.069563 4.986150 3.153179 4.414157 42 H 3.376682 6.966425 5.203439 6.903963 5.945640 43 H 2.129215 6.955993 3.776894 6.532769 4.528227 44 H 2.969386 5.152374 2.546138 3.532451 2.452460 45 H 4.131319 4.677431 3.708987 2.391553 3.254597 46 H 4.352971 7.437631 6.384538 2.558643 3.053945 47 H 4.501066 8.581888 6.690654 3.844830 2.509811 48 H 3.199774 7.601573 5.768422 3.657285 2.478302 36 37 38 39 40 36 H 0.000000 37 H 2.266477 0.000000 38 H 4.687844 2.450182 0.000000 39 H 6.302277 4.943056 4.290438 0.000000 40 H 4.766394 4.285163 4.942096 2.466782 0.000000 41 H 8.179010 8.846192 10.141892 7.359665 5.433463 42 H 10.992791 12.211384 13.901726 11.576799 9.474449 43 H 9.606772 11.093504 13.060360 11.493209 9.188437 44 H 5.523693 6.714065 8.682967 7.989991 5.784059 45 H 4.824715 5.494451 7.202015 6.325286 4.279317 46 H 5.801810 6.805583 8.361145 6.284922 3.967208 47 H 5.430295 6.940055 8.820085 7.494092 5.126276 48 H 6.718567 8.073997 9.858506 7.989558 5.623319 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517984 0.000000 44 H 4.653854 6.242865 4.712687 0.000000 45 H 4.477380 7.181872 6.118686 1.767529 0.000000 46 H 3.373979 6.437824 6.188005 4.650860 4.329035 47 H 4.722751 6.817264 6.074881 4.768522 4.904857 48 H 3.317555 5.104874 4.705935 4.427623 4.775497 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390041 0.0703935 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4041975682 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3643524233 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000046 -0.000005 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= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2425. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2941 2489. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2425. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 1304 830. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000111 0.000004277 0.000001379 2 9 0.000002374 0.000003545 0.000001667 3 9 -0.000001775 -0.000001412 -0.000000785 4 8 -0.000000914 -0.000000866 -0.000000500 5 7 0.000003806 -0.000000832 0.000000212 6 7 0.000003733 -0.000002949 -0.000000439 7 7 0.000005658 -0.000002430 0.000000104 8 7 -0.000001060 0.000000772 0.000000293 9 7 -0.000003195 -0.000006331 -0.000002687 10 6 0.000004951 -0.000003682 -0.000000145 11 6 0.000005025 -0.000000259 0.000000825 12 6 0.000002306 0.000000375 0.000000527 13 6 0.000000622 0.000000580 0.000000239 14 6 -0.000000950 0.000002428 0.000000782 15 6 -0.000002950 0.000002784 0.000000401 16 6 -0.000001018 0.000002605 0.000000475 17 6 -0.000000269 0.000002897 0.000000866 18 6 -0.000001031 0.000001105 0.000000351 19 6 -0.000002898 -0.000005063 -0.000002212 20 6 -0.000001447 -0.000000422 -0.000000410 21 6 -0.000000929 -0.000000399 -0.000000421 22 6 -0.000001345 -0.000001893 -0.000000876 23 6 -0.000002493 -0.000003425 -0.000001699 24 6 -0.000002886 -0.000003607 -0.000001722 25 6 -0.000002553 -0.000002026 -0.000001042 26 6 0.000000206 0.000000966 0.000000334 27 6 -0.000000786 -0.000000308 -0.000000334 28 6 -0.000000690 -0.000000257 -0.000000079 29 6 0.000000236 0.000001261 0.000000474 30 6 0.000001408 0.000002491 0.000000984 31 6 0.000001417 0.000002201 0.000001135 32 1 0.000005160 -0.000005149 -0.000000850 33 1 0.000005404 0.000000655 0.000001254 34 1 -0.000000955 -0.000000938 -0.000000456 35 1 -0.000000029 0.000003848 0.000001295 36 1 -0.000000126 0.000003482 0.000001134 37 1 -0.000000174 0.000000857 0.000000245 38 1 -0.000000984 -0.000001837 -0.000000829 39 1 -0.000003703 -0.000004808 -0.000002267 40 1 -0.000002870 -0.000002111 -0.000001243 41 1 -0.000001568 -0.000001518 -0.000000811 42 1 0.000000261 0.000001345 0.000000510 43 1 0.000002190 0.000003637 0.000001625 44 1 0.000003109 0.000001861 0.000001182 45 1 0.000002386 0.000000023 0.000000470 46 1 -0.000003837 0.000001502 -0.000000168 47 1 -0.000003802 0.000004033 0.000000712 48 1 -0.000003129 0.000002993 0.000000503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006331 RMS 0.000002237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000305 RMS 0.000000065 Search for a local minimum. Step number 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= -4.00D-11 DEPred=-2.23D-11 R= 1.79D+00 Trust test= 1.79D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-8.04498134D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052722D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004254 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 -0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 -0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65389 -0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 -0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 -0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 -0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 -0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 -0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 -0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 -0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 -0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 -0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 -0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85595 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 0.000246 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-3.539472D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901841 8.101463 6.704195 2 9 0 -1.704622 11.027363 3.033250 3 9 0 2.317924 9.179450 -0.077774 4 8 0 1.178729 8.316898 4.486445 5 7 0 1.080397 11.284855 4.982750 6 7 0 2.362991 11.070275 5.339848 7 7 0 2.165363 13.019815 4.214712 8 7 0 -0.479052 7.325822 6.511558 9 7 0 3.573586 4.012778 12.031505 10 6 0 2.969499 12.137809 4.858346 11 6 0 0.983820 12.443676 4.310776 12 6 0 0.046629 10.313039 5.239233 13 6 0 0.063802 9.133616 4.237087 14 6 0 -1.256563 8.316968 4.394165 15 6 0 -1.258388 7.086940 3.485862 16 6 0 -1.425892 7.893473 5.822663 17 6 0 -2.170084 7.374650 8.070923 18 6 0 -0.876432 7.028208 7.795196 19 6 0 2.818874 4.523993 11.315296 20 6 0 0.069649 6.386335 8.713029 21 6 0 -0.205989 6.278598 10.080088 22 6 0 0.689043 5.667159 10.935965 23 6 0 1.889058 5.153219 10.434091 24 6 0 2.177854 5.258767 9.070995 25 6 0 1.273025 5.869928 8.223218 26 6 0 0.190199 9.631057 2.809689 27 6 0 1.219917 9.176784 1.992221 28 6 0 1.314261 9.633886 0.690920 29 6 0 0.417206 10.536744 0.151827 30 6 0 -0.612056 11.000292 0.959355 31 6 0 -0.703510 10.541401 2.257955 32 1 0 4.029051 12.287943 4.982850 33 1 0 0.047241 12.817224 3.931590 34 1 0 1.001549 7.861353 5.326689 35 1 0 -2.084777 8.971391 4.123434 36 1 0 -2.727157 7.231281 8.980366 37 1 0 -1.121325 6.686799 10.484315 38 1 0 0.469760 5.590350 11.990852 39 1 0 3.104864 4.860941 8.684488 40 1 0 1.490011 5.946576 7.168352 41 1 0 1.939324 8.473078 2.378990 42 1 0 0.526709 10.869016 -0.869538 43 1 0 -1.338837 11.711831 0.596627 44 1 0 -0.907932 10.830784 5.206130 45 1 0 0.197130 9.919337 6.241630 46 1 0 -0.406012 6.452275 3.720468 47 1 0 -2.172328 6.512833 3.626466 48 1 0 -1.194027 7.384738 2.440856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844591 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649288 4.215697 4.782662 0.000000 5 N 5.381039 3.409279 5.618994 3.010773 0.000000 6 N 6.196269 4.676291 5.738281 3.116385 1.348558 7 N 7.487608 4.510265 5.761693 4.812973 2.185662 8 N 2.551202 5.225137 7.394478 2.798491 4.521403 9 N 9.328919 12.571096 13.225196 9.010478 10.429959 10 C 7.360155 5.139209 5.791521 4.236098 2.076466 11 C 6.299336 3.296320 5.629775 4.135111 1.343035 12 C 3.966189 2.905769 5.891890 2.415144 1.441834 13 C 3.993369 2.857065 4.868387 1.404375 2.493453 14 C 2.844226 3.065793 5.789566 2.437040 3.823110 15 C 3.753380 3.991355 5.465172 2.907491 5.033197 16 C 1.731700 4.204733 7.105283 2.957840 4.299815 17 C 1.712212 6.239961 9.476327 4.995084 5.949130 18 C 2.538590 6.273378 8.764440 4.102712 5.464255 19 C 8.172339 11.460721 12.317722 7.981818 9.425110 20 C 3.975781 7.546328 9.493916 4.777148 6.239559 21 C 4.689041 8.628707 10.861273 6.112361 7.259494 22 C 6.060376 9.844507 11.674412 6.989794 8.194659 23 C 6.749591 10.109033 11.264713 6.774063 8.244271 24 C 6.283786 9.208946 9.954464 5.600761 7.364231 25 C 4.971587 7.899448 8.997290 4.467665 6.313413 26 C 5.202648 2.364317 3.615052 2.348556 2.872228 27 C 6.352000 3.614043 2.343183 2.638608 3.661514 28 C 7.502220 4.067178 1.343407 4.019805 4.604366 29 C 7.738229 3.611850 2.346847 4.929152 4.933285 30 C 6.830045 2.344243 3.602206 4.779945 4.374137 31 C 5.527658 1.356269 4.054578 3.668433 3.340592 32 H 8.278098 6.185871 6.180663 4.913242 3.114602 33 H 6.214727 2.660759 5.870639 4.673443 2.126148 34 H 4.146279 4.754665 5.716506 0.972072 3.441639 35 H 2.843360 2.357973 6.089106 3.348225 4.013585 36 H 2.443089 7.129095 10.549792 6.052259 6.849078 37 H 4.411442 8.642864 11.384176 6.627361 7.500461 38 H 6.754415 10.701760 12.725922 8.015786 9.050622 39 H 7.106550 9.648440 9.800307 5.768640 7.685571 40 H 4.913994 7.288288 7.977672 3.592763 5.782894 41 H 6.502490 4.497863 2.584180 2.245944 3.927265 42 H 8.762177 4.498407 2.586498 5.968667 5.893111 43 H 7.264994 2.557231 4.498852 5.744075 5.027234 44 H 3.697170 2.322663 6.407238 3.345403 2.051715 45 H 3.622466 3.890769 6.706718 2.571385 2.056594 46 H 4.225117 4.805215 5.411465 2.564166 5.211200 47 H 3.539540 4.577295 6.402703 3.901768 5.932278 48 H 4.648267 3.725634 4.679560 3.268536 5.181229 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844693 6.685057 0.000000 9 N 9.800617 12.008832 7.607230 0.000000 10 C 1.318834 1.356036 6.146612 10.855195 0.000000 11 C 2.201665 1.318032 5.759849 11.721629 2.082381 12 C 2.439070 3.586825 3.289167 9.913005 3.466703 13 C 3.202031 4.418100 2.955677 9.964663 4.225425 14 C 4.645018 5.818810 2.463787 10.009263 5.716108 15 C 5.693734 6.888563 3.133571 10.287198 6.728300 16 C 4.967979 6.462353 1.301273 8.865906 6.185770 17 C 6.454857 8.095329 2.300780 7.744555 7.708673 18 C 5.732443 7.613918 1.376303 6.844106 7.037350 19 C 8.875113 11.091635 6.465482 1.159261 9.984242 20 C 6.211044 8.284318 2.455643 5.378069 7.506475 21 C 7.213162 9.244996 3.729028 4.819456 8.466443 22 C 7.956902 10.070567 4.867338 3.501111 9.165546 23 C 7.822243 10.031966 5.070938 2.586498 9.002265 24 C 6.908644 9.155190 4.228780 3.502167 8.105204 25 C 6.045285 8.245319 2.849417 4.821269 7.313462 26 C 3.632365 4.166418 4.412011 11.316105 4.266768 27 C 4.012297 4.538967 5.170780 11.532299 4.476983 28 C 4.977507 4.960443 6.513291 12.857304 5.135843 29 C 5.566533 5.072349 7.180493 13.915876 5.588285 30 C 5.295707 4.731794 6.659308 13.745452 5.415128 31 C 4.379634 4.266364 5.336991 12.507547 4.775097 32 H 2.094259 2.144530 6.876234 10.879767 1.077355 33 H 3.224549 2.146541 6.090051 12.472450 3.140075 34 H 3.485811 5.403766 1.970505 8.147482 4.730777 35 H 5.066322 5.870413 3.315025 10.915241 6.009326 36 H 7.341720 8.952951 3.340348 7.705035 8.574202 37 H 7.604003 9.498281 4.074759 5.620175 8.837413 38 H 8.823251 10.887625 5.825356 3.481972 9.999528 39 H 7.091744 9.350336 4.862275 3.484480 8.222560 40 H 5.509793 7.694855 2.492169 5.633038 6.771734 41 H 3.961263 4.908542 4.923705 10.758073 4.542986 42 H 6.478341 5.758534 8.249022 14.924086 6.354976 43 H 6.050890 5.203919 7.413685 14.634335 6.074987 44 H 3.282403 3.901270 3.764684 10.637432 4.106548 45 H 2.613201 4.194675 2.693772 8.933675 3.810658 46 H 5.622784 7.070278 2.925510 9.532139 6.709258 47 H 6.653951 7.842347 3.442657 10.483820 7.719862 48 H 5.885551 6.796039 4.133434 11.228570 6.765418 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436329 1.547783 0.000000 14 C 4.696380 2.529180 1.560433 0.000000 15 C 5.865372 3.896806 2.549785 1.529047 0.000000 16 C 5.366271 2.891887 2.504235 1.499542 2.477739 17 C 7.055554 4.643965 4.773102 3.903976 4.683668 18 C 6.702911 4.263227 4.239920 3.656831 4.326627 19 C 10.730895 8.838379 8.884824 8.882449 9.191997 20 C 7.543668 5.242785 5.251823 4.913122 5.438548 21 C 8.526945 6.306696 6.508808 6.130936 6.726424 22 C 9.481624 7.379001 7.568501 7.321340 7.830217 23 C 9.563744 7.550155 7.588015 7.508991 7.869153 24 C 8.701053 6.691053 6.546017 6.559005 6.807620 25 C 7.655391 5.490852 5.291797 5.200814 5.507423 26 C 3.285410 2.527528 1.516868 2.516052 3.004687 27 C 4.012981 3.634662 2.525448 3.555499 3.569370 28 C 4.594285 4.770251 3.793312 4.696534 4.573528 29 C 4.610237 5.105788 4.333937 5.072114 5.081787 30 C 3.982737 4.384466 3.832074 4.406080 4.702692 31 C 3.267997 3.082674 2.547075 3.133268 3.707957 32 H 3.122399 4.452602 5.121440 6.637237 7.566268 33 H 1.077265 2.825044 3.696292 4.708099 5.894022 34 H 4.693621 2.632544 1.919702 2.485208 3.015903 35 H 4.637687 2.754618 2.157690 1.089726 2.154199 36 H 7.921204 5.584550 5.822974 4.937064 5.689261 37 H 8.699762 6.482640 6.813171 6.306002 7.011222 38 H 10.306110 8.250284 8.534659 8.253744 8.806880 39 H 9.007000 7.137784 6.876277 7.026595 7.142741 40 H 7.115776 4.987069 4.558904 4.567115 4.734433 41 H 4.517790 3.892139 2.721474 3.781402 3.656763 42 H 5.433613 6.152778 5.413272 6.115520 6.038227 43 H 4.441310 5.042810 4.676274 5.094425 5.453785 44 H 2.642310 1.086435 2.182589 2.664602 4.135034 45 H 3.274044 1.087406 2.157157 2.844985 4.211325 46 H 6.178752 4.173373 2.770778 2.157403 1.088295 47 H 6.753106 4.686828 3.498805 2.163998 1.088418 48 H 5.816568 4.236164 2.804844 2.165266 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598629 5.684847 0.000000 20 C 3.586408 2.530903 1.466113 4.218809 0.000000 21 C 4.713985 3.015915 2.496425 3.708662 1.398726 22 C 5.964502 4.393016 3.763986 2.446815 2.417086 23 C 6.305803 5.195763 4.257615 1.427237 2.791572 24 C 5.520899 4.937779 3.753298 2.446975 2.417452 25 C 4.140236 3.760635 2.478907 3.709736 1.398107 26 C 3.835226 6.192164 5.724317 10.263400 6.737371 27 C 4.829024 7.189604 6.533420 10.541577 7.367427 28 C 6.072253 8.468131 7.877781 11.884958 8.743562 29 C 6.522444 8.910948 8.509079 12.905202 9.520550 30 C 5.828072 8.133089 7.910504 12.686972 9.048358 31 C 4.498944 6.780099 6.559990 11.430303 7.715590 32 H 7.055002 8.491520 7.722556 10.091745 8.026212 33 H 5.476277 7.188340 7.020922 11.444595 8.013676 34 H 2.477800 4.222198 3.211615 7.092536 3.809385 35 H 2.117408 4.259053 4.326419 9.774867 5.691085 36 H 3.478919 1.076091 2.207045 6.598467 2.933859 37 H 4.824917 2.719834 2.721744 4.570933 2.155494 38 H 6.851600 5.051568 4.634997 2.666802 3.396735 39 H 6.157438 5.875395 4.619373 2.667673 3.397083 40 H 3.755499 4.031168 2.676361 4.581132 2.144024 41 H 4.849692 7.105764 6.273072 9.809509 6.926055 42 H 7.579714 9.970714 9.581139 13.927797 10.589094 43 H 6.472935 8.681430 8.600555 13.558815 9.809217 44 H 3.045684 4.663146 4.600418 9.538690 5.745184 45 H 2.629422 3.927524 3.453221 7.856550 4.313487 46 H 2.745256 4.784265 4.142030 8.473464 5.015603 47 H 2.699372 4.527243 4.395824 9.380069 5.560178 48 H 3.427709 5.714057 5.375587 10.151006 6.475634 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015900 9.055257 9.003813 7.891238 6.680187 27 C 8.708977 9.622362 9.375606 8.147241 7.054320 28 C 10.085911 11.003943 10.739466 9.492793 8.420487 29 C 10.820839 11.835725 11.699300 10.512301 9.362636 30 C 10.278476 11.387182 11.411155 10.322181 9.090538 31 C 8.922151 10.050139 10.129319 9.089884 7.830307 32 H 8.945928 9.509470 9.230378 8.339615 7.699779 33 H 8.978964 10.029786 10.218209 9.385269 8.257454 34 H 5.153452 6.031262 5.848694 4.709244 3.525529 35 H 6.801669 8.063659 8.378197 7.512121 6.140206 36 H 2.910890 4.235713 5.266982 5.287547 4.292786 37 H 1.080678 2.126284 3.378875 3.862813 3.393044 38 H 2.140407 1.080172 2.151511 3.398985 3.862443 39 H 3.862539 3.399314 2.150516 1.080279 2.141602 40 H 3.385980 3.861934 3.384332 2.136881 1.079676 41 H 8.290056 9.091656 8.712557 7.427761 6.432368 42 H 11.895507 12.901766 12.739637 11.533229 10.403176 43 H 10.988149 12.147110 12.256035 11.217133 9.955629 44 H 6.706011 7.876824 8.209109 7.450277 6.202378 45 H 5.305775 6.352934 6.569264 5.800818 4.634863 46 H 6.365136 7.340229 7.213018 6.060443 4.840770 47 H 6.750600 7.895022 8.042833 7.080937 5.780477 48 H 7.781879 8.869211 8.853072 7.736154 6.466584 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380329 32 H 5.149607 5.149214 5.730162 6.280995 6.275861 33 H 3.380941 4.288255 4.716028 4.429906 3.545433 34 H 3.182048 3.591200 4.972928 5.854773 5.615182 35 H 2.708616 3.937671 4.875911 4.948122 4.036922 36 H 7.235133 8.258241 9.529978 9.937616 9.111296 37 H 8.323979 9.154075 10.513229 11.133259 10.468545 38 H 10.034900 10.648843 12.031285 12.830904 12.334169 39 H 8.109410 8.183273 9.480738 10.594553 10.544421 40 H 5.853448 6.107333 7.455486 8.452939 8.277099 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158441 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896234 4.194362 5.172797 5.233396 4.260443 45 H 3.444034 4.433391 5.669201 6.124975 5.452126 46 H 3.360006 3.612953 4.718066 5.485962 5.324534 47 H 3.996496 4.612452 5.524012 5.913600 5.448414 48 H 2.664219 3.039708 3.796373 4.215550 3.950413 31 32 33 34 35 31 C 0.000000 32 H 5.733463 0.000000 33 H 2.923021 4.152120 0.000000 34 H 4.416674 5.373890 5.236189 0.000000 35 H 2.802292 7.008353 4.401447 3.493625 0.000000 36 H 7.761627 9.337896 8.024350 5.258288 5.199079 37 H 9.094258 9.389638 9.049082 5.699761 6.827035 38 H 10.982657 10.326587 10.833187 7.060547 8.936071 39 H 9.384651 8.349647 9.759178 4.970032 8.039365 40 H 7.073609 7.171895 7.730719 2.701238 5.585708 41 H 3.358152 5.069540 4.986196 3.153183 4.414158 42 H 3.376682 6.966362 5.203483 6.903965 5.945638 43 H 2.129216 6.955939 3.776915 6.532769 4.528224 44 H 2.969388 5.152375 2.546125 3.532446 2.452455 45 H 4.131317 4.677439 3.708976 2.391549 3.254605 46 H 4.352976 7.437635 6.384559 2.558647 3.053945 47 H 4.501067 8.581886 6.690660 3.844835 2.509811 48 H 3.199778 7.601558 5.768443 3.657286 2.478300 36 37 38 39 40 36 H 0.000000 37 H 2.266499 0.000000 38 H 4.687852 2.450184 0.000000 39 H 6.302264 4.943057 4.290438 0.000000 40 H 4.766378 4.285162 4.942096 2.466784 0.000000 41 H 8.179015 8.846167 10.141876 7.359710 5.433515 42 H 10.992787 12.211344 13.901697 11.576841 9.474494 43 H 9.606760 11.093450 13.060319 11.493245 9.188477 44 H 5.523663 6.713969 8.682893 7.990027 5.784110 45 H 4.824705 5.494361 7.201945 6.325334 4.279391 46 H 5.801819 6.805609 8.361169 6.284910 3.967183 47 H 5.430308 6.940098 8.820122 7.494070 5.126239 48 H 6.718574 8.074010 9.858521 7.989553 5.623307 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653855 6.242868 4.712690 0.000000 45 H 4.477376 7.181867 6.118684 1.767529 0.000000 46 H 3.373991 6.437835 6.188011 4.650856 4.329037 47 H 4.722758 6.817271 6.074884 4.768515 4.904863 48 H 3.317559 5.104883 4.705941 4.427620 4.775499 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390045 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4046821877 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3648370364 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000059 0.000006 -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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 191. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2321 101. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 191. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 3447 3299. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000021 0.000004343 0.000001600 2 9 0.000002403 0.000003534 0.000001611 3 9 -0.000001742 -0.000001447 -0.000000823 4 8 -0.000000595 -0.000001053 -0.000000469 5 7 0.000003437 -0.000001158 0.000000499 6 7 0.000003509 -0.000002771 -0.000000180 7 7 0.000006035 -0.000002263 0.000000517 8 7 -0.000001249 0.000001011 -0.000000139 9 7 -0.000003330 -0.000006279 -0.000002786 10 6 0.000004812 -0.000003425 -0.000000716 11 6 0.000005178 -0.000000984 0.000000425 12 6 0.000002531 0.000000528 0.000000640 13 6 -0.000000092 0.000000859 0.000000347 14 6 -0.000000647 0.000002622 0.000000663 15 6 -0.000003102 0.000002809 0.000000419 16 6 -0.000000543 0.000002293 0.000000871 17 6 -0.000000504 0.000002961 0.000000960 18 6 -0.000001050 0.000001179 0.000000191 19 6 -0.000002783 -0.000005058 -0.000002210 20 6 -0.000001484 -0.000000477 -0.000000446 21 6 -0.000000979 -0.000000410 -0.000000182 22 6 -0.000001531 -0.000001890 -0.000000931 23 6 -0.000002334 -0.000003544 -0.000001531 24 6 -0.000002932 -0.000003498 -0.000001775 25 6 -0.000002357 -0.000002073 -0.000001218 26 6 0.000000352 0.000000807 0.000000404 27 6 -0.000000709 -0.000000473 -0.000000191 28 6 -0.000000829 -0.000000077 -0.000000321 29 6 0.000000373 0.000001184 0.000000476 30 6 0.000001316 0.000002491 0.000001209 31 6 0.000001269 0.000002394 0.000000868 32 1 0.000005128 -0.000005188 -0.000000827 33 1 0.000005383 0.000000950 0.000001238 34 1 -0.000001073 -0.000000919 -0.000000523 35 1 -0.000000007 0.000003764 0.000001298 36 1 -0.000000134 0.000003476 0.000001172 37 1 -0.000000174 0.000000750 0.000000246 38 1 -0.000001032 -0.000001867 -0.000000795 39 1 -0.000003631 -0.000004782 -0.000002303 40 1 -0.000002832 -0.000002077 -0.000001212 41 1 -0.000001574 -0.000001505 -0.000000763 42 1 0.000000277 0.000001328 0.000000511 43 1 0.000002183 0.000003631 0.000001635 44 1 0.000003264 0.000001856 0.000001213 45 1 0.000002398 -0.000000043 0.000000374 46 1 -0.000003774 0.000001505 -0.000000161 47 1 -0.000003734 0.000004075 0.000000711 48 1 -0.000003072 0.000002911 0.000000402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006279 RMS 0.000002237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000066 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= 3.37D-11 DEPred=-3.54D-11 R=-9.51D-01 Trust test=-9.51D-01 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-7.16630097D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052725D-03 Quartic linear search produced a step of -0.77112. Iteration 1 RMS(Cart)= 0.00003212 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 -0.00000 0.00000 3.27244 R2 3.23561 -0.00000 -0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 -0.00000 0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 0.00000 0.00000 -0.00000 0.00000 2.65388 R6 1.83695 -0.00000 -0.00000 0.00000 -0.00000 1.83695 R7 2.54841 -0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 0.00000 -0.00000 0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 -0.00000 0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 -0.00000 0.00000 2.49224 R11 2.56254 -0.00000 -0.00000 0.00000 -0.00000 2.56254 R12 2.49072 0.00000 -0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 -0.00000 -0.00000 0.00000 -0.00000 2.45905 R14 2.60084 0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 -0.00000 -0.00000 0.00000 0.00000 2.19069 R16 2.03591 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0.00000 2.64204 R35 2.60992 -0.00000 -0.00000 0.00000 -0.00000 2.60992 R36 2.04219 -0.00000 -0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 0.00000 0.00000 -0.00000 0.00000 2.64295 R38 2.04123 0.00000 0.00000 -0.00000 0.00000 2.04123 R39 2.64060 0.00000 -0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 -0.00000 -0.00000 0.00000 -0.00000 2.61231 R41 2.04143 0.00000 0.00000 -0.00000 0.00000 2.04143 R42 2.04029 -0.00000 -0.00000 0.00000 -0.00000 2.04029 R43 2.62865 0.00000 -0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 0.00000 0.00000 -0.00000 0.00000 2.62655 R45 2.61249 0.00000 0.00000 -0.00000 0.00000 2.61249 R46 2.03735 0.00000 -0.00000 0.00000 -0.00000 2.03735 R47 2.61198 -0.00000 -0.00000 0.00000 -0.00000 2.61198 R48 2.62281 0.00000 0.00000 -0.00000 0.00000 2.62281 R49 2.04019 -0.00000 -0.00000 0.00000 0.00000 2.04019 R50 2.60844 -0.00000 -0.00000 0.00000 -0.00000 2.60844 R51 2.04062 0.00000 -0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 0.00000 -0.00000 0.00000 -0.00000 1.56190 A2 1.85596 -0.00000 -0.00000 0.00000 -0.00000 1.85595 A3 1.91577 -0.00000 -0.00000 0.00000 -0.00000 1.91577 A4 2.12652 0.00000 -0.00000 0.00000 -0.00000 2.12652 A5 2.23828 0.00000 0.00000 -0.00000 0.00000 2.23828 A6 1.78433 0.00000 0.00000 -0.00000 -0.00000 1.78433 A7 1.78512 -0.00000 -0.00000 0.00000 -0.00000 1.78512 A8 1.95843 0.00000 0.00000 -0.00000 0.00000 1.95843 A9 2.01205 0.00000 0.00000 -0.00000 0.00000 2.01205 A10 2.12104 -0.00000 -0.00000 -0.00000 -0.00000 2.12104 A11 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A12 1.92748 0.00000 0.00000 -0.00000 0.00000 1.92748 A13 2.13866 0.00000 0.00000 -0.00000 0.00000 2.13866 A14 2.21698 -0.00000 -0.00000 0.00000 -0.00000 2.21698 A15 1.97194 -0.00000 -0.00000 0.00000 -0.00000 1.97194 A16 1.87898 0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.88470 0.00000 -0.00000 -0.00000 -0.00000 1.88470 A18 1.93174 0.00000 0.00000 0.00000 0.00000 1.93174 A19 1.89592 0.00000 -0.00000 -0.00000 -0.00000 1.89592 A20 1.89888 -0.00000 0.00000 -0.00000 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0.00534 -0.00000 0.00000 0.00000 0.00000 0.00534 D101 3.13375 -0.00000 -0.00000 0.00000 -0.00000 3.13375 D102 -0.01043 -0.00000 -0.00000 0.00000 -0.00000 -0.01043 D103 -0.00195 -0.00000 0.00000 0.00000 0.00000 -0.00195 D104 3.13706 0.00000 0.00000 0.00000 0.00000 3.13706 D105 0.02911 0.00000 0.00000 -0.00000 0.00000 0.02911 D106 -3.13400 0.00000 0.00000 -0.00000 0.00000 -3.13400 D107 -3.11849 -0.00000 -0.00000 -0.00000 -0.00000 -3.11849 D108 0.00158 -0.00000 -0.00000 -0.00000 -0.00000 0.00158 D109 -3.14144 0.00000 0.00000 -0.00000 0.00000 -3.14144 D110 -0.00111 0.00000 0.00000 -0.00000 0.00000 -0.00111 D111 0.00276 0.00000 0.00000 -0.00000 0.00000 0.00276 D112 -3.14010 0.00000 0.00000 -0.00000 0.00000 -3.14010 D113 -3.13831 -0.00000 -0.00000 0.00000 -0.00000 -3.13831 D114 -0.00169 -0.00000 -0.00000 -0.00000 -0.00000 -0.00169 D115 0.00455 -0.00000 -0.00000 0.00000 -0.00000 0.00455 D116 3.14117 0.00000 -0.00000 -0.00000 -0.00000 3.14117 D117 -0.00481 -0.00000 0.00000 -0.00000 -0.00000 -0.00481 D118 3.13355 0.00000 0.00000 -0.00000 0.00000 3.13356 D119 -3.14136 -0.00000 -0.00000 0.00000 -0.00000 -3.14136 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12212 0.00000 -0.00000 0.00000 -0.00000 3.12212 D122 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D123 -0.01631 0.00000 -0.00000 0.00000 -0.00000 -0.01631 D124 -3.13658 -0.00000 0.00000 0.00000 0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.678889D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901836 8.101488 6.704209 2 9 0 -1.704629 11.027365 3.033240 3 9 0 2.317914 9.179431 -0.077776 4 8 0 1.178726 8.316912 4.486450 5 7 0 1.080401 11.284859 4.982750 6 7 0 2.362984 11.070283 5.339887 7 7 0 2.165394 13.019796 4.214698 8 7 0 -0.479054 7.325828 6.511562 9 7 0 3.573591 4.012764 12.031491 10 6 0 2.969509 12.137802 4.858375 11 6 0 0.983846 12.443663 4.310744 12 6 0 0.046622 10.313054 5.239229 13 6 0 0.063796 9.133626 4.237088 14 6 0 -1.256567 8.316976 4.394171 15 6 0 -1.258390 7.086944 3.485873 16 6 0 -1.425893 7.893485 5.822670 17 6 0 -2.170079 7.374670 8.070934 18 6 0 -0.876431 7.028217 7.795202 19 6 0 2.818878 4.523983 11.315286 20 6 0 0.069650 6.386337 8.713030 21 6 0 -0.206009 6.278548 10.080082 22 6 0 0.689023 5.667106 10.935954 23 6 0 1.889062 5.153213 10.434085 24 6 0 2.177878 5.258813 9.070998 25 6 0 1.273047 5.869977 8.223224 26 6 0 0.190192 9.631058 2.809687 27 6 0 1.219909 9.176779 1.992221 28 6 0 1.314252 9.633873 0.690916 29 6 0 0.417196 10.536726 0.151818 30 6 0 -0.612065 11.000280 0.959344 31 6 0 -0.703518 10.541398 2.257947 32 1 0 4.029059 12.287934 4.982903 33 1 0 0.047279 12.817209 3.931526 34 1 0 1.001543 7.861364 5.326692 35 1 0 -2.084782 8.971396 4.123438 36 1 0 -2.727149 7.231309 8.980380 37 1 0 -1.121364 6.686708 10.484307 38 1 0 0.469723 5.590256 11.990835 39 1 0 3.104905 4.861023 8.684493 40 1 0 1.490050 5.946664 7.168365 41 1 0 1.939317 8.473077 2.378993 42 1 0 0.526698 10.868991 -0.869550 43 1 0 -1.338847 11.711816 0.596611 44 1 0 -0.907935 10.830805 5.206117 45 1 0 0.197114 9.919354 6.241628 46 1 0 -0.406013 6.452281 3.720481 47 1 0 -2.172329 6.512836 3.626481 48 1 0 -1.194030 7.384737 2.440865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844593 0.000000 3 F 8.625721 5.410557 0.000000 4 O 4.649285 4.215698 4.782661 0.000000 5 N 5.381031 3.409294 5.619003 3.010763 0.000000 6 N 6.196245 4.676317 5.738330 3.116388 1.348558 7 N 7.487606 4.510289 5.761683 4.812949 2.185662 8 N 2.551202 5.225144 7.394474 2.798493 4.521404 9 N 9.328921 12.571108 13.225185 9.010478 10.429963 10 C 7.360138 5.139237 5.791556 4.236087 2.076466 11 C 6.299341 3.296334 5.629747 4.135085 1.343035 12 C 3.966182 2.905772 5.891893 2.415143 1.441834 13 C 3.993366 2.857066 4.868387 1.404375 2.493452 14 C 2.844226 3.065796 5.789563 2.437040 3.823111 15 C 3.753385 3.991356 5.465166 2.907492 5.033197 16 C 1.731700 4.204738 7.105280 2.957839 4.299813 17 C 1.712212 6.239967 9.476324 4.995081 5.949124 18 C 2.538591 6.273387 8.764436 4.102712 5.464255 19 C 8.172341 11.460733 12.317712 7.981818 9.425114 20 C 3.975781 7.546339 9.493910 4.777149 6.239561 21 C 4.689041 8.628737 10.861279 6.112376 7.259531 22 C 6.060376 9.844534 11.674415 6.989806 8.194692 23 C 6.749593 10.109044 11.264704 6.774063 8.244275 24 C 6.283788 9.208940 9.954442 5.600746 7.364202 25 C 4.971590 7.899440 8.997268 4.467647 6.313378 26 C 5.202647 2.364317 3.615052 2.348555 2.872235 27 C 6.351997 3.614043 2.343183 2.638607 3.661520 28 C 7.502219 4.067178 1.343407 4.019804 4.604376 29 C 7.738229 3.611850 2.346847 4.929152 4.933300 30 C 6.830046 2.344242 3.602206 4.779945 4.374155 31 C 5.527659 1.356269 4.054578 3.668434 3.340607 32 H 8.278076 6.185904 6.180719 4.913235 3.114602 33 H 6.214747 2.660760 5.870580 4.673412 2.126148 34 H 4.146274 4.754666 5.716502 0.972072 3.441632 35 H 2.843360 2.357977 6.089105 3.348225 4.013591 36 H 2.443088 7.129100 10.549788 6.052256 6.849069 37 H 4.411443 8.642911 11.384195 6.627387 7.500526 38 H 6.754415 10.701798 12.725932 8.015805 9.050674 39 H 7.106552 9.648422 9.800273 5.768614 7.685518 40 H 4.913998 7.288262 7.977637 3.592724 5.782824 41 H 6.502487 4.497863 2.584180 2.245943 3.927265 42 H 8.762177 4.498407 2.586498 5.968666 5.893127 43 H 7.264995 2.557231 4.498852 5.744075 5.027253 44 H 3.697174 2.322661 6.407235 3.345404 2.051716 45 H 3.622446 3.890767 6.706723 2.571387 2.056593 46 H 4.225121 4.805215 5.411458 2.564167 5.211196 47 H 3.539548 4.577297 6.402696 3.901769 5.932278 48 H 4.648272 3.725635 4.679554 3.268537 5.181232 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844682 6.685055 0.000000 9 N 9.800597 12.008826 7.607230 0.000000 10 C 1.318834 1.356036 6.146602 10.855172 0.000000 11 C 2.201665 1.318032 5.759854 11.721637 2.082381 12 C 2.439070 3.586825 3.289177 9.913021 3.466702 13 C 3.202042 4.418092 2.955681 9.964668 4.225428 14 C 4.645022 5.818809 2.463787 10.009262 5.716111 15 C 5.693743 6.888557 3.133564 10.287187 6.728303 16 C 4.967969 6.462351 1.301272 8.865906 6.185762 17 C 6.454830 8.095327 2.300780 7.744557 7.708653 18 C 5.732423 7.613917 1.376304 6.844107 7.037334 19 C 8.875093 11.091629 6.465482 1.159261 9.984219 20 C 6.211024 8.284317 2.455643 5.378070 7.506457 21 C 7.213175 9.245037 3.729032 4.819456 8.466463 22 C 7.956911 10.070601 4.867342 3.501111 9.165561 23 C 7.822223 10.031962 5.070938 2.586498 9.002244 24 C 6.908592 9.155144 4.228777 3.502167 8.105145 25 C 6.045228 8.245270 2.849413 4.821269 7.313401 26 C 3.632397 4.166416 4.412013 11.316108 4.266789 27 C 4.012337 4.538956 5.170778 11.532294 4.477008 28 C 4.977554 4.960439 6.513289 12.857298 5.135879 29 C 5.566582 5.072359 7.180493 13.915874 5.588329 30 C 5.295752 4.731813 6.659311 13.745456 5.415171 31 C 4.379670 4.266379 5.336995 12.507553 4.775130 32 H 2.094258 2.144530 6.876218 10.879728 1.077355 33 H 3.224549 2.146541 6.090064 12.472472 3.140075 34 H 3.485808 5.403748 1.970504 8.147484 4.730764 35 H 5.066330 5.870423 3.315025 10.915243 6.009336 36 H 7.341687 8.952948 3.340348 7.705040 8.574177 37 H 7.604043 9.498357 4.074768 5.620174 8.837465 38 H 8.823279 10.887685 5.825360 3.481972 9.999564 39 H 7.091667 9.350258 4.862269 3.484481 8.222471 40 H 5.509702 7.694766 2.492159 5.633037 6.771635 41 H 3.961296 4.908521 4.923700 10.758064 4.542999 42 H 6.478393 5.758547 8.249021 14.924083 6.355024 43 H 6.050933 5.203948 7.413689 14.634341 6.075034 44 H 3.282401 3.901275 3.764702 10.637457 4.106548 45 H 2.613191 4.194676 2.693779 8.933696 3.810653 46 H 5.622790 7.070264 2.925501 9.532124 6.709255 47 H 6.653957 7.842344 3.442648 10.483804 7.719864 48 H 5.885569 6.796035 4.133429 11.228558 6.765430 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436316 1.547783 0.000000 14 C 4.696378 2.529180 1.560433 0.000000 15 C 5.865363 3.896806 2.549785 1.529047 0.000000 16 C 5.366273 2.891888 2.504235 1.499542 2.477738 17 C 7.055563 4.643966 4.773101 3.903976 4.683668 18 C 6.702920 4.263236 4.239923 3.656832 4.326622 19 C 10.730904 8.838395 8.884828 8.882448 9.191985 20 C 7.543678 5.242798 5.251827 4.913122 5.438540 21 C 8.526996 6.306736 6.508828 6.130941 6.726410 22 C 9.481670 7.379038 7.568519 7.321343 7.830202 23 C 9.563754 7.550170 7.588020 7.508990 7.869143 24 C 8.701024 6.691043 6.546007 6.559000 6.807615 25 C 7.655358 5.490836 5.291784 5.200808 5.507421 26 C 3.285393 2.527529 1.516868 2.516051 3.004686 27 C 4.012955 3.634664 2.525448 3.555497 3.569366 28 C 4.594262 4.770253 3.793312 4.696532 4.573523 29 C 4.610224 5.105791 4.333937 5.072113 5.081782 30 C 3.982735 4.384469 3.832074 4.406080 4.702689 31 C 3.267995 3.082676 2.547075 3.133268 3.707956 32 H 3.122399 4.452602 5.121447 6.637240 7.566275 33 H 1.077265 2.825045 3.696272 4.708095 5.894007 34 H 4.693605 2.632547 1.919702 2.485204 3.015898 35 H 4.637694 2.754617 2.157689 1.089726 2.154199 36 H 7.921213 5.584547 5.822972 4.937064 5.689262 37 H 8.699846 6.482702 6.813205 6.306014 7.011208 38 H 10.306179 8.250335 8.534685 8.253750 8.806863 39 H 9.006942 7.137757 6.876256 7.026586 7.142739 40 H 7.115704 4.987024 4.558872 4.567104 4.734439 41 H 4.517759 3.892140 2.721474 3.781399 3.656758 42 H 5.433601 6.152781 5.413272 6.115519 6.038222 43 H 4.441316 5.042813 4.676275 5.094425 5.453783 44 H 2.642317 1.086435 2.182589 2.664608 4.135039 45 H 3.274049 1.087406 2.157156 2.844979 4.211321 46 H 6.178736 4.173372 2.770778 2.157402 1.088295 47 H 6.753101 4.686827 3.498804 2.163998 1.088418 48 H 5.816556 4.236165 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598631 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218810 0.000000 21 C 4.713989 3.015912 2.496426 3.708662 1.398727 22 C 5.964504 4.393015 3.763987 2.446815 2.417087 23 C 6.305804 5.195765 4.257616 1.427237 2.791573 24 C 5.520896 4.937784 3.753298 2.446975 2.417453 25 C 4.140233 3.760640 2.478907 3.709736 1.398107 26 C 3.835226 6.192164 5.724319 10.263402 6.737374 27 C 4.829022 7.189601 6.533418 10.541573 7.367424 28 C 6.072251 8.468129 7.877779 11.884953 8.743560 29 C 6.522443 8.910948 8.509079 12.905200 9.520550 30 C 5.828073 8.133091 7.910508 12.686975 9.048362 31 C 4.498946 6.780102 6.559995 11.430309 7.715596 32 H 7.054991 8.491490 7.722531 10.091707 8.026183 33 H 5.476287 7.188366 7.020944 11.444618 8.013700 34 H 2.477796 4.222194 3.211614 7.092537 3.809386 35 H 2.117408 4.259053 4.326420 9.774868 5.691087 36 H 3.478919 1.076091 2.207046 6.598472 2.933861 37 H 4.824925 2.719828 2.721747 4.570931 2.155494 38 H 6.851605 5.051566 4.634997 2.666802 3.396735 39 H 6.157434 5.875401 4.619373 2.667673 3.397083 40 H 3.755494 4.031176 2.676362 4.581131 2.144025 41 H 4.849688 7.105759 6.273067 9.809500 6.926049 42 H 7.579713 9.970714 9.581140 13.927794 10.589094 43 H 6.472938 8.681433 8.600561 13.558821 9.809223 44 H 3.045696 4.663159 4.600438 9.538715 5.745207 45 H 2.629415 3.927516 3.453225 7.856570 4.313500 46 H 2.745255 4.784263 4.142022 8.473448 5.015591 47 H 2.699371 4.527243 4.395817 9.380054 5.560167 48 H 3.427709 5.714057 5.375584 10.150994 6.475627 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782291 2.404398 1.382375 0.000000 26 C 8.015918 9.055274 9.003816 7.891226 6.680172 27 C 8.708989 9.622371 9.375602 8.147223 7.054302 28 C 10.085922 11.003952 10.739462 9.492775 8.420468 29 C 10.820854 11.835738 11.699300 10.512285 9.362619 30 C 10.278497 11.387201 11.411159 10.322169 9.090524 31 C 8.922175 10.050160 10.129326 9.089874 7.830295 32 H 8.945935 9.509470 9.230342 8.339541 7.699705 33 H 8.979030 10.029847 10.218232 9.385253 8.257434 34 H 5.153466 6.031274 5.848695 4.709232 3.525513 35 H 6.801678 8.063666 8.378199 7.512117 6.140201 36 H 2.910884 4.235710 5.266987 5.287556 4.292795 37 H 1.080678 2.126282 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150517 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136880 1.079676 41 H 8.290063 9.091660 8.712549 7.427740 6.432346 42 H 11.895522 12.901778 12.739635 11.533212 10.403159 43 H 10.988173 12.147132 12.256042 11.217123 9.955617 44 H 6.706062 7.876871 8.209134 7.450278 6.202373 45 H 5.305818 6.352975 6.569283 5.800811 4.634848 46 H 6.365117 7.340209 7.213004 6.060436 4.840766 47 H 6.750575 7.894998 8.042819 7.080935 5.780479 48 H 7.781868 8.869199 8.853062 7.736147 6.466579 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385749 1.380328 32 H 5.149637 5.149252 5.730216 6.281056 6.275916 33 H 3.380903 4.288204 4.715973 4.429857 3.545397 34 H 3.182047 3.591197 4.972925 5.854771 5.615181 35 H 2.708617 3.937671 4.875911 4.948123 4.036924 36 H 7.235132 8.258238 9.529976 9.937615 9.111297 37 H 8.324012 9.154100 10.513254 11.133290 10.468582 38 H 10.034924 10.648860 12.031302 12.830926 12.334198 39 H 8.109386 8.183243 9.480707 10.594524 10.544396 40 H 5.853415 6.107298 7.455451 8.452906 8.277069 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400768 3.862819 3.371302 2.159251 1.079847 44 H 2.896231 4.194359 5.172794 5.233392 4.260439 45 H 3.444036 4.433394 5.669206 6.124979 5.452128 46 H 3.360004 3.612948 4.718061 5.485957 5.324531 47 H 3.996494 4.612448 5.524007 5.913596 5.448412 48 H 2.664218 3.039704 3.796368 4.215546 3.950410 31 32 33 34 35 31 C 0.000000 32 H 5.733504 0.000000 33 H 2.922992 4.152120 0.000000 34 H 4.416674 5.373878 5.236173 0.000000 35 H 2.802294 7.008364 4.401453 3.493622 0.000000 36 H 7.761628 9.337860 8.024379 5.258284 5.199079 37 H 9.094297 9.389677 9.049183 5.699785 6.827051 38 H 10.982687 10.326610 10.833272 7.060565 8.936081 39 H 9.384628 8.349541 9.759132 4.970011 8.039356 40 H 7.073580 7.171786 7.730660 2.701199 5.585697 41 H 3.358152 5.069567 4.986146 3.153179 4.414157 42 H 3.376682 6.966429 5.203434 6.903963 5.945639 43 H 2.129215 6.955997 3.776890 6.532769 4.528226 44 H 2.969385 5.152374 2.546138 3.532452 2.452461 45 H 4.131318 4.677431 3.708987 2.391555 3.254597 46 H 4.352975 7.437635 6.384538 2.558641 3.053945 47 H 4.501066 8.581891 6.690653 3.844829 2.509810 48 H 3.199776 7.601576 5.768420 3.657282 2.478302 36 37 38 39 40 36 H 0.000000 37 H 2.266481 0.000000 38 H 4.687845 2.450182 0.000000 39 H 6.302275 4.943056 4.290438 0.000000 40 H 4.766391 4.285163 4.942096 2.466783 0.000000 41 H 8.179009 8.846185 10.141887 7.359678 5.433478 42 H 10.992787 12.211374 13.901719 11.576811 9.474461 43 H 9.606763 11.093491 13.060351 11.493221 9.188449 44 H 5.523673 6.714043 8.682954 7.990011 5.784080 45 H 4.824693 5.494426 7.201999 6.325310 4.279345 46 H 5.801818 6.805588 8.361146 6.284908 3.967192 47 H 5.430310 6.940067 8.820091 7.494076 5.126258 48 H 6.718575 8.074000 9.858507 7.989547 5.623308 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653853 6.242864 4.712686 0.000000 45 H 4.477380 7.181872 6.118686 1.767529 0.000000 46 H 3.373985 6.437830 6.188008 4.650861 4.329034 47 H 4.722753 6.817266 6.074882 4.768521 4.904856 48 H 3.317555 5.104878 4.705939 4.427623 4.775496 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390043 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4044228008 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3645776510 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000021 0.000007 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000056 -0.000001 0.000007 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2411. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2937 878. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2411. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 2980 2432. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000017 0.000004322 0.000001456 2 9 0.000002375 0.000003569 0.000001660 3 9 -0.000001806 -0.000001407 -0.000000775 4 8 -0.000000832 -0.000000964 -0.000000473 5 7 0.000003799 -0.000001007 0.000000300 6 7 0.000003678 -0.000002887 -0.000000438 7 7 0.000005811 -0.000002329 0.000000302 8 7 -0.000001167 0.000000946 0.000000230 9 7 -0.000003281 -0.000006276 -0.000002755 10 6 0.000004838 -0.000003684 -0.000000343 11 6 0.000005058 -0.000000423 0.000000708 12 6 0.000002351 0.000000413 0.000000607 13 6 0.000000430 0.000000584 0.000000335 14 6 -0.000000863 0.000002496 0.000000729 15 6 -0.000002975 0.000002830 0.000000428 16 6 -0.000000692 0.000002388 0.000000747 17 6 -0.000000426 0.000002837 0.000000911 18 6 -0.000000946 0.000001203 0.000000078 19 6 -0.000002888 -0.000005051 -0.000002243 20 6 -0.000001456 -0.000000472 -0.000000396 21 6 -0.000000931 -0.000000337 -0.000000303 22 6 -0.000001366 -0.000001927 -0.000000949 23 6 -0.000002376 -0.000003488 -0.000001634 24 6 -0.000002922 -0.000003557 -0.000001646 25 6 -0.000002514 -0.000002125 -0.000001139 26 6 0.000000303 0.000000878 0.000000400 27 6 -0.000000650 -0.000000406 -0.000000368 28 6 -0.000000725 -0.000000215 -0.000000154 29 6 0.000000318 0.000001226 0.000000462 30 6 0.000001406 0.000002504 0.000000984 31 6 0.000001231 0.000002354 0.000001044 32 1 0.000005149 -0.000005151 -0.000000861 33 1 0.000005356 0.000000761 0.000001240 34 1 -0.000001012 -0.000000906 -0.000000481 35 1 -0.000000048 0.000003851 0.000001267 36 1 -0.000000152 0.000003469 0.000001158 37 1 -0.000000170 0.000000824 0.000000248 38 1 -0.000001016 -0.000001846 -0.000000800 39 1 -0.000003676 -0.000004787 -0.000002289 40 1 -0.000002851 -0.000002083 -0.000001217 41 1 -0.000001595 -0.000001498 -0.000000800 42 1 0.000000260 0.000001339 0.000000520 43 1 0.000002188 0.000003634 0.000001640 44 1 0.000003107 0.000001853 0.000001152 45 1 0.000002403 0.000000020 0.000000460 46 1 -0.000003811 0.000001510 -0.000000156 47 1 -0.000003782 0.000004044 0.000000712 48 1 -0.000003113 0.000002969 0.000000440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006276 RMS 0.000002235 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 0.000000036 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= -4.50D-11 DEPred=-2.68D-11 R= 1.68D+00 Trust test= 1.68D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-3.17923411D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052724D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003137 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 -0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 -0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 -0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 -0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 -0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 -0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 -0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 -0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 -0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 -0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 -0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 -0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 -0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 -0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 -0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85595 -0.00000 0.00000 -0.00000 -0.00000 1.85595 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12652 0.00000 0.00000 0.00000 0.00000 2.12652 A5 2.23828 -0.00000 0.00000 -0.00000 -0.00000 2.23828 A6 1.78433 -0.00000 0.00000 0.00000 0.00000 1.78433 A7 1.78512 0.00000 0.00000 0.00000 0.00000 1.78512 A8 1.95843 -0.00000 0.00000 -0.00000 -0.00000 1.95843 A9 2.01205 0.00000 0.00000 0.00000 0.00000 2.01205 A10 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A11 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A12 1.92748 -0.00000 0.00000 -0.00000 -0.00000 1.92748 A13 2.13866 -0.00000 0.00000 -0.00000 -0.00000 2.13866 A14 2.21698 0.00000 0.00000 0.00000 0.00000 2.21698 A15 1.97194 -0.00000 0.00000 0.00000 0.00000 1.97194 A16 1.87898 -0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.88470 0.00000 0.00000 0.00000 0.00000 1.88470 A18 1.93174 0.00000 0.00000 -0.00000 -0.00000 1.93174 A19 1.89592 -0.00000 0.00000 0.00000 0.00000 1.89592 A20 1.89888 0.00000 0.00000 -0.00000 -0.00000 1.89888 A21 1.91452 -0.00000 0.00000 0.00000 0.00000 1.91452 A22 1.92787 -0.00000 0.00000 -0.00000 -0.00000 1.92787 A23 1.86674 -0.00000 0.00000 0.00000 0.00000 1.86674 A24 1.90099 -0.00000 0.00000 -0.00000 -0.00000 1.90099 A25 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A26 1.91438 0.00000 0.00000 0.00000 0.00000 1.91438 A27 1.94144 -0.00000 0.00000 -0.00000 -0.00000 1.94144 A28 1.91691 -0.00000 0.00000 0.00000 0.00000 1.91691 A29 1.87947 0.00000 0.00000 -0.00000 -0.00000 1.87947 A30 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A31 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A32 1.89700 -0.00000 0.00000 -0.00000 -0.00000 1.89700 A33 1.91786 -0.00000 0.00000 0.00000 0.00000 1.91786 A34 1.92685 0.00000 0.00000 0.00000 0.00000 1.92685 A35 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A36 1.89886 0.00000 0.00000 0.00000 0.00000 1.89886 A37 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A38 1.89439 -0.00000 0.00000 -0.00000 -0.00000 1.89439 A39 1.98566 0.00000 0.00000 0.00000 0.00000 1.98566 A40 2.14989 -0.00000 0.00000 -0.00000 -0.00000 2.14988 A41 2.14761 0.00000 0.00000 0.00000 0.00000 2.14761 A42 1.92937 -0.00000 0.00000 -0.00000 -0.00000 1.92937 A43 2.10588 -0.00000 0.00000 0.00000 0.00000 2.10589 A44 2.24780 0.00000 0.00000 -0.00000 -0.00000 2.24779 A45 1.98937 0.00000 0.00000 0.00000 0.00000 1.98937 A46 2.08545 0.00000 0.00000 0.00000 0.00000 2.08545 A47 2.20833 -0.00000 0.00000 -0.00000 -0.00000 2.20833 A48 2.11579 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A49 2.09186 0.00000 0.00000 -0.00000 -0.00000 2.09186 A50 2.07553 -0.00000 0.00000 0.00000 0.00000 2.07553 A51 2.10838 -0.00000 0.00000 -0.00000 -0.00000 2.10838 A52 2.09833 0.00000 0.00000 -0.00000 -0.00000 2.09833 A53 2.07639 0.00000 0.00000 0.00000 0.00000 2.07639 A54 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A55 2.10031 -0.00000 0.00000 0.00000 0.00000 2.10031 A56 2.09266 -0.00000 0.00000 -0.00000 -0.00000 2.09266 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09549 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.12099 A78 2.07770 0.00000 0.00000 0.00000 0.00000 2.07770 A79 2.12204 0.00000 0.00000 -0.00000 -0.00000 2.12204 A80 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A81 2.07417 0.00000 0.00000 0.00000 0.00000 2.07417 A82 2.05734 0.00000 0.00000 0.00000 0.00000 2.05734 A83 2.15148 -0.00000 0.00000 -0.00000 -0.00000 2.15148 A84 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 A85 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 D1 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D2 3.13329 0.00000 0.00000 -0.00000 -0.00000 3.13329 D3 0.00539 0.00000 0.00000 0.00000 0.00000 0.00539 D4 -3.11981 0.00000 0.00000 0.00000 0.00000 -3.11981 D5 1.23306 -0.00000 0.00000 -0.00001 -0.00001 1.23304 D6 -0.86259 0.00000 0.00000 -0.00001 -0.00001 -0.86261 D7 -2.94505 -0.00000 0.00000 -0.00001 -0.00001 -2.94506 D8 0.00640 -0.00000 0.00000 -0.00000 -0.00000 0.00640 D9 3.07635 0.00000 0.00000 0.00000 0.00000 3.07635 D10 -0.00823 -0.00000 0.00000 0.00000 0.00000 -0.00823 D11 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-0.00000 -0.00300 D121 3.12212 -0.00000 0.00000 -0.00000 -0.00000 3.12212 D122 0.00185 0.00000 0.00000 -0.00000 -0.00000 0.00185 D123 -0.01631 -0.00000 0.00000 0.00000 0.00000 -0.01631 D124 -3.13658 0.00000 0.00000 -0.00000 -0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.541892D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901846 8.101452 6.704191 2 9 0 -1.704616 11.027369 3.033257 3 9 0 2.317918 9.179448 -0.077778 4 8 0 1.178727 8.316891 4.486441 5 7 0 1.080403 11.284849 4.982748 6 7 0 2.362999 11.070265 5.339834 7 7 0 2.165365 13.019813 4.214714 8 7 0 -0.479053 7.325823 6.511559 9 7 0 3.573590 4.012796 12.031512 10 6 0 2.969505 12.137801 4.858335 11 6 0 0.983822 12.443675 4.310783 12 6 0 0.046635 10.313034 5.239235 13 6 0 0.063802 9.133612 4.237086 14 6 0 -1.256565 8.316968 4.394165 15 6 0 -1.258394 7.086943 3.485860 16 6 0 -1.425893 7.893471 5.822662 17 6 0 -2.170089 7.374639 8.070919 18 6 0 -0.876435 7.028204 7.795195 19 6 0 2.818876 4.524006 11.315302 20 6 0 0.069648 6.386334 8.713029 21 6 0 -0.205997 6.278588 10.080087 22 6 0 0.689036 5.667154 10.935965 23 6 0 1.889059 5.153228 10.434094 24 6 0 2.177861 5.258785 9.071001 25 6 0 1.273030 5.869941 8.223222 26 6 0 0.190199 9.631056 2.809689 27 6 0 1.219914 9.176781 1.992219 28 6 0 1.314258 9.633886 0.690919 29 6 0 0.417206 10.536749 0.151829 30 6 0 -0.612054 11.000299 0.959359 31 6 0 -0.703508 10.541405 2.257959 32 1 0 4.029059 12.287931 4.982830 33 1 0 0.047241 12.817228 3.931608 34 1 0 1.001548 7.861346 5.326685 35 1 0 -2.084777 8.971395 4.123436 36 1 0 -2.727164 7.231267 8.980361 37 1 0 -1.121339 6.686778 10.484311 38 1 0 0.469748 5.590338 11.990851 39 1 0 3.104877 4.860970 8.684497 40 1 0 1.490022 5.946597 7.168358 41 1 0 1.939319 8.473072 2.378984 42 1 0 0.526709 10.869023 -0.869535 43 1 0 -1.338832 11.711842 0.596634 44 1 0 -0.907926 10.830780 5.206137 45 1 0 0.197140 9.919329 6.241630 46 1 0 -0.406019 6.452275 3.720462 47 1 0 -2.172335 6.512837 3.626465 48 1 0 -1.194035 7.384743 2.440854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844596 0.000000 3 F 8.625724 5.410557 0.000000 4 O 4.649291 4.215697 4.782662 0.000000 5 N 5.381049 3.409274 5.618993 3.010775 0.000000 6 N 6.196282 4.676284 5.738270 3.116384 1.348558 7 N 7.487616 4.510258 5.761698 4.812979 2.185662 8 N 2.551202 5.225135 7.394480 2.798491 4.521400 9 N 9.328919 12.571090 13.225200 9.010477 10.429948 10 C 7.360167 5.139200 5.791513 4.236100 2.076466 11 C 6.299342 3.296315 5.629783 4.135117 1.343035 12 C 3.966198 2.905769 5.891890 2.415144 1.441835 13 C 3.993373 2.857066 4.868387 1.404375 2.493453 14 C 2.844225 3.065795 5.789566 2.437039 3.823110 15 C 3.753374 3.991356 5.465172 2.907490 5.033197 16 C 1.731700 4.204734 7.105284 2.957840 4.299817 17 C 1.712212 6.239964 9.476329 4.995087 5.949138 18 C 2.538590 6.273377 8.764442 4.102713 5.464256 19 C 8.172339 11.460715 12.317726 7.981817 9.425100 20 C 3.975781 7.546326 9.493919 4.777149 6.239557 21 C 4.689041 8.628707 10.861278 6.112365 7.259499 22 C 6.060375 9.844505 11.674417 6.989797 8.194660 23 C 6.749591 10.109028 11.264716 6.774062 8.244263 24 C 6.283786 9.208939 9.954465 5.600757 7.364216 25 C 4.971588 7.899442 8.997290 4.467661 6.313399 26 C 5.202651 2.364317 3.615052 2.348556 2.872226 27 C 6.352001 3.614044 2.343183 2.638608 3.661514 28 C 7.502221 4.067178 1.343407 4.019805 4.604364 29 C 7.738231 3.611850 2.346847 4.929153 4.933281 30 C 6.830048 2.344243 3.602206 4.779946 4.374133 31 C 5.527662 1.356269 4.054578 3.668434 3.340588 32 H 8.278112 6.185861 6.180650 4.913243 3.114602 33 H 6.214730 2.660758 5.870656 4.673450 2.126148 34 H 4.146282 4.754665 5.716506 0.972072 3.441639 35 H 2.843360 2.357975 6.089106 3.348224 4.013584 36 H 2.443089 7.129098 10.549793 6.052262 6.849087 37 H 4.411441 8.642867 11.384182 6.627368 7.500474 38 H 6.754414 10.701760 12.725928 8.015791 9.050627 39 H 7.106550 9.648431 9.800307 5.768632 7.685549 40 H 4.913995 7.288280 7.977671 3.592753 5.782872 41 H 6.502491 4.497863 2.584180 2.245945 3.927266 42 H 8.762178 4.498407 2.586498 5.968667 5.893107 43 H 7.264997 2.557231 4.498852 5.744075 5.027228 44 H 3.697177 2.322665 6.407240 3.345403 2.051715 45 H 3.622479 3.890770 6.706716 2.571383 2.056594 46 H 4.225113 4.805215 5.411462 2.564164 5.211198 47 H 3.539531 4.577298 6.402703 3.901767 5.932277 48 H 4.648261 3.725636 4.679560 3.268536 5.181228 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844693 6.685055 0.000000 9 N 9.800610 12.008821 7.607230 0.000000 10 C 1.318834 1.356036 6.146612 10.855188 0.000000 11 C 2.201665 1.318032 5.759846 11.721616 2.082381 12 C 2.439070 3.586825 3.289162 9.912994 3.466703 13 C 3.202028 4.418101 2.955676 9.964660 4.225424 14 C 4.645016 5.818810 2.463788 10.009264 5.716107 15 C 5.693731 6.888563 3.133575 10.287207 6.728298 16 C 4.967983 6.462354 1.301272 8.865906 6.185773 17 C 6.454871 8.095336 2.300780 7.744555 7.708685 18 C 5.732450 7.613919 1.376303 6.844106 7.037356 19 C 8.875108 11.091626 6.465482 1.159261 9.984237 20 C 6.211048 8.284317 2.455643 5.378069 7.506478 21 C 7.213176 9.245002 3.729028 4.819456 8.466456 22 C 7.956912 10.070569 4.867339 3.501110 9.165555 23 C 7.822240 10.031959 5.070938 2.586498 9.002262 24 C 6.908631 9.155175 4.228780 3.502167 8.105191 25 C 6.045273 8.245306 2.849417 4.821269 7.313451 26 C 3.632357 4.166419 4.412011 11.316104 4.266762 27 C 4.012288 4.538971 5.170780 11.532300 4.476977 28 C 4.977495 4.960445 6.513292 12.857305 5.135834 29 C 5.566520 5.072346 7.180494 13.915876 5.588273 30 C 5.295696 4.731788 6.659308 13.745449 5.415116 31 C 4.379625 4.266360 5.336990 12.507544 4.775087 32 H 2.094259 2.144530 6.876235 10.879763 1.077355 33 H 3.224549 2.146542 6.090046 12.472434 3.140075 34 H 3.485812 5.403770 1.970505 8.147481 4.730779 35 H 5.066320 5.870411 3.315024 10.915241 6.009323 36 H 7.341737 8.952960 3.340348 7.705036 8.574217 37 H 7.604026 9.498295 4.074760 5.620175 8.837435 38 H 8.823266 10.887632 5.825356 3.481971 9.999542 39 H 7.091720 9.350313 4.862275 3.484480 8.222537 40 H 5.509770 7.694835 2.492168 5.633038 6.771712 41 H 3.961256 4.908549 4.923706 10.758076 4.542983 42 H 6.478328 5.758531 8.249023 14.924086 6.354962 43 H 6.050878 5.203911 7.413685 14.634331 6.074974 44 H 3.282404 3.901269 3.764676 10.637417 4.106548 45 H 2.613204 4.194675 2.693766 8.933660 3.810660 46 H 5.622780 7.070279 2.925516 9.532151 6.709256 47 H 6.653949 7.842347 3.442661 10.483829 7.719860 48 H 5.885546 6.796040 4.133438 11.228579 6.765415 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436332 1.547783 0.000000 14 C 4.696381 2.529180 1.560433 0.000000 15 C 5.865374 3.896805 2.549785 1.529047 0.000000 16 C 5.366271 2.891887 2.504235 1.499542 2.477739 17 C 7.055558 4.643971 4.773105 3.903976 4.683666 18 C 6.702910 4.263226 4.239921 3.656832 4.326628 19 C 10.730883 8.838369 8.884821 8.882450 9.192004 20 C 7.543663 5.242780 5.251822 4.913122 5.438552 21 C 8.526947 6.306697 6.508810 6.130937 6.726426 22 C 9.481623 7.378998 7.568502 7.321340 7.830220 23 C 9.563734 7.550146 7.588013 7.508991 7.869160 24 C 8.701037 6.691038 6.546011 6.559006 6.807629 25 C 7.655377 5.490838 5.291792 5.200814 5.507432 26 C 3.285414 2.527528 1.516868 2.516052 3.004687 27 C 4.012988 3.634662 2.525448 3.555499 3.569370 28 C 4.594292 4.770251 3.793312 4.696534 4.573528 29 C 4.610240 5.105788 4.333937 5.072115 5.081787 30 C 3.982737 4.384465 3.832074 4.406081 4.702693 31 C 3.267996 3.082673 2.547075 3.133268 3.707958 32 H 3.122398 4.452602 5.121438 6.637236 7.566265 33 H 1.077265 2.825044 3.696298 4.708100 5.894027 34 H 4.693624 2.632543 1.919701 2.485208 3.015904 35 H 4.637685 2.754618 2.157690 1.089726 2.154199 36 H 7.921210 5.584556 5.822977 4.937064 5.689258 37 H 8.699770 6.482647 6.813176 6.306004 7.011222 38 H 10.306112 8.250285 8.534662 8.253745 8.806882 39 H 9.006978 7.137765 6.876269 7.026596 7.142753 40 H 7.115757 4.987049 4.558895 4.567115 4.734445 41 H 4.517799 3.892139 2.721474 3.781401 3.656761 42 H 5.433616 6.152777 5.413272 6.115520 6.038227 43 H 4.441307 5.042809 4.676275 5.094426 5.453787 44 H 2.642309 1.086435 2.182589 2.664601 4.135034 45 H 3.274043 1.087406 2.157157 2.844986 4.211326 46 H 6.178754 4.173371 2.770776 2.157402 1.088295 47 H 6.753107 4.686828 3.498804 2.163998 1.088418 48 H 5.816570 4.236164 2.804844 2.165266 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222943 1.367327 0.000000 19 C 7.716246 6.598629 5.684847 0.000000 20 C 3.586408 2.530903 1.466113 4.218809 0.000000 21 C 4.713985 3.015914 2.496425 3.708662 1.398726 22 C 5.964502 4.393016 3.763986 2.446815 2.417086 23 C 6.305803 5.195763 4.257615 1.427237 2.791573 24 C 5.520899 4.937780 3.753298 2.446975 2.417452 25 C 4.140236 3.760636 2.478907 3.709736 1.398107 26 C 3.835227 6.192166 5.724318 10.263399 6.737371 27 C 4.829025 7.189606 6.533421 10.541578 7.367428 28 C 6.072254 8.468133 7.877782 11.884960 8.743564 29 C 6.522444 8.910949 8.509080 12.905201 9.520551 30 C 5.828073 8.133091 7.910505 12.686969 9.048358 31 C 4.498945 6.780101 6.559990 11.430300 7.715589 32 H 7.055006 8.491535 7.722564 10.091743 8.026218 33 H 5.476276 7.188339 7.020917 11.444581 8.013668 34 H 2.477801 4.222201 3.211617 7.092535 3.809386 35 H 2.117408 4.259052 4.326418 9.774866 5.691085 36 H 3.478919 1.076091 2.207046 6.598467 2.933859 37 H 4.824917 2.719833 2.721744 4.570932 2.155494 38 H 6.851600 5.051568 4.634997 2.666802 3.396735 39 H 6.157438 5.875396 4.619373 2.667673 3.397083 40 H 3.755499 4.031170 2.676362 4.581131 2.144024 41 H 4.849692 7.105766 6.273074 9.809512 6.926057 42 H 7.579714 9.970715 9.581140 13.927797 10.589095 43 H 6.472936 8.681431 8.600556 13.558811 9.809216 44 H 3.045682 4.663147 4.600413 9.538677 5.745176 45 H 2.629425 3.927534 3.453221 7.856536 4.313481 46 H 2.745257 4.784264 4.142033 8.473474 5.015609 47 H 2.699372 4.527238 4.395824 9.380077 5.560182 48 H 3.427709 5.714054 5.375589 10.151015 6.475639 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015902 9.055259 9.003812 7.891235 6.680183 27 C 8.708981 9.622365 9.375607 8.147240 7.054319 28 C 10.085915 11.003947 10.739468 9.492792 8.420486 29 C 10.820842 11.835727 11.699301 10.512300 9.362634 30 C 10.278477 11.387183 11.411153 10.322177 9.090534 31 C 8.922153 10.050139 10.129317 9.089880 7.830303 32 H 8.945945 9.509483 9.230378 8.339603 7.699769 33 H 8.978960 10.029779 10.218196 9.385253 8.257440 34 H 5.153456 6.031266 5.848693 4.709240 3.525525 35 H 6.801669 8.063659 8.378197 7.512120 6.140206 36 H 2.910889 4.235712 5.266982 5.287548 4.292787 37 H 1.080678 2.126283 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290062 9.091661 8.712560 7.427761 6.432367 42 H 11.895510 12.901768 12.739637 11.533228 10.403175 43 H 10.988150 12.147109 12.256032 11.217129 9.955625 44 H 6.706008 7.876818 8.209097 7.450261 6.202362 45 H 5.305777 6.352932 6.569252 5.800799 4.634846 46 H 6.365140 7.340235 7.213028 6.060456 4.840782 47 H 6.750599 7.895025 8.042840 7.080948 5.780487 48 H 7.781881 8.869215 8.853080 7.736164 6.466592 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711196 2.385750 1.380329 32 H 5.149599 5.149205 5.730149 6.280979 6.275846 33 H 3.380952 4.288269 4.716044 4.429920 3.545443 34 H 3.182048 3.591200 4.972928 5.854773 5.615182 35 H 2.708616 3.937671 4.875911 4.948122 4.036923 36 H 7.235135 8.258243 9.529980 9.937617 9.111298 37 H 8.323985 9.154081 10.513235 11.133264 10.468550 38 H 10.034903 10.648848 12.031290 12.830907 12.334171 39 H 8.109404 8.183269 9.480735 10.594549 10.544415 40 H 5.853441 6.107329 7.455482 8.452935 8.277094 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396152 2.140283 1.079621 2.158441 43 H 3.400767 3.862819 3.371301 2.159251 1.079847 44 H 2.896235 4.194364 5.172799 5.233398 4.260446 45 H 3.444034 4.433389 5.669200 6.124974 5.452126 46 H 3.360005 3.612951 4.718064 5.485961 5.324534 47 H 3.996496 4.612452 5.524012 5.913602 5.448417 48 H 2.664220 3.039708 3.796374 4.215552 3.950415 31 32 33 34 35 31 C 0.000000 32 H 5.733451 0.000000 33 H 2.923029 4.152120 0.000000 34 H 4.416674 5.373892 5.236192 0.000000 35 H 2.802293 7.008350 4.401447 3.493625 0.000000 36 H 7.761629 9.337915 8.024349 5.258292 5.199079 37 H 9.094262 9.389665 9.049083 5.699768 6.827035 38 H 10.982658 10.326607 10.833183 7.060552 8.936071 39 H 9.384643 8.349624 9.759157 4.970025 8.039364 40 H 7.073603 7.171874 7.730701 2.701228 5.585708 41 H 3.358152 5.069534 4.986211 3.153183 4.414158 42 H 3.376682 6.966343 5.203497 6.903965 5.945638 43 H 2.129216 6.955922 3.776921 6.532770 4.528224 44 H 2.969391 5.152376 2.546123 3.532444 2.452455 45 H 4.131317 4.677441 3.708974 2.391546 3.254608 46 H 4.352976 7.437632 6.384564 2.558648 3.053945 47 H 4.501069 8.581884 6.690664 3.844835 2.509811 48 H 3.199779 7.601553 5.768450 3.657288 2.478300 36 37 38 39 40 36 H 0.000000 37 H 2.266497 0.000000 38 H 4.687851 2.450184 0.000000 39 H 6.302265 4.943056 4.290438 0.000000 40 H 4.766380 4.285162 4.942096 2.466784 0.000000 41 H 8.179017 8.846174 10.141882 7.359708 5.433511 42 H 10.992789 12.211349 13.901701 11.576838 9.474491 43 H 9.606763 11.093454 13.060320 11.493238 9.188472 44 H 5.523666 6.713972 8.682889 7.990007 5.784091 45 H 4.824715 5.494371 7.201946 6.325309 4.279366 46 H 5.801817 6.805610 8.361175 6.284925 3.967199 47 H 5.430302 6.940093 8.820122 7.494085 5.126255 48 H 6.718570 8.074010 9.858524 7.989565 5.623319 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653857 6.242871 4.712692 0.000000 45 H 4.477374 7.181867 6.118684 1.767529 0.000000 46 H 3.373987 6.437834 6.188011 4.650855 4.329036 47 H 4.722757 6.817273 6.074887 4.768515 4.904864 48 H 3.317559 5.104884 4.705943 4.427621 4.775500 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390045 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4047466542 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3649015026 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000060 -0.000004 -0.000002 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3070. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1304 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3190 386. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000006 0.000004350 0.000001577 2 9 0.000002409 0.000003479 0.000001597 3 9 -0.000001710 -0.000001460 -0.000000829 4 8 -0.000000585 -0.000001070 -0.000000490 5 7 0.000003331 -0.000001018 0.000000432 6 7 0.000003587 -0.000002846 -0.000000170 7 7 0.000005939 -0.000002342 0.000000375 8 7 -0.000001227 0.000000970 -0.000000097 9 7 -0.000003200 -0.000006378 -0.000002674 10 6 0.000004842 -0.000003363 -0.000000632 11 6 0.000005173 -0.000000908 0.000000528 12 6 0.000002574 0.000000531 0.000000668 13 6 -0.000000100 0.000000944 0.000000335 14 6 -0.000000682 0.000002652 0.000000612 15 6 -0.000003124 0.000002730 0.000000393 16 6 -0.000000674 0.000002390 0.000000710 17 6 -0.000000354 0.000002954 0.000000950 18 6 -0.000001094 0.000001106 0.000000357 19 6 -0.000002944 -0.000004938 -0.000002341 20 6 -0.000001531 -0.000000439 -0.000000498 21 6 -0.000000954 -0.000000396 -0.000000224 22 6 -0.000001512 -0.000001895 -0.000000858 23 6 -0.000002329 -0.000003565 -0.000001496 24 6 -0.000002917 -0.000003522 -0.000001819 25 6 -0.000002368 -0.000002062 -0.000001176 26 6 0.000000325 0.000000817 0.000000349 27 6 -0.000000814 -0.000000420 -0.000000133 28 6 -0.000000829 -0.000000055 -0.000000350 29 6 0.000000307 0.000001186 0.000000528 30 6 0.000001296 0.000002476 0.000001265 31 6 0.000001400 0.000002354 0.000000859 32 1 0.000005136 -0.000005206 -0.000000804 33 1 0.000005450 0.000000920 0.000001224 34 1 -0.000001048 -0.000000921 -0.000000507 35 1 0.000000031 0.000003729 0.000001325 36 1 -0.000000115 0.000003473 0.000001160 37 1 -0.000000178 0.000000765 0.000000241 38 1 -0.000001024 -0.000001866 -0.000000832 39 1 -0.000003653 -0.000004782 -0.000002294 40 1 -0.000002842 -0.000002089 -0.000001218 41 1 -0.000001549 -0.000001534 -0.000000746 42 1 0.000000283 0.000001327 0.000000501 43 1 0.000002187 0.000003631 0.000001628 44 1 0.000003327 0.000001818 0.000001220 45 1 0.000002356 -0.000000018 0.000000381 46 1 -0.000003784 0.000001492 -0.000000171 47 1 -0.000003735 0.000004083 0.000000706 48 1 -0.000003069 0.000002917 0.000000441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006378 RMS 0.000002237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000264 RMS 0.000000061 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= 4.87D-11 DEPred=-2.54D-11 R=-1.91D+00 Trust test=-1.91D+00 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-6.10882321D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052723D-03 Quartic linear search produced a step of -0.85501. Iteration 1 RMS(Cart)= 0.00002605 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 -0.00000 0.00000 3.27244 R2 3.23561 0.00000 -0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 -0.00000 0.00000 -0.00000 2.56298 R4 2.53867 0.00000 -0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 0.00000 0.00000 -0.00000 0.00000 2.65388 R6 1.83695 -0.00000 -0.00000 0.00000 -0.00000 1.83695 R7 2.54841 0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 0.00000 -0.00000 0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 -0.00000 0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 -0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 -0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 -0.00000 -0.00000 0.00000 -0.00000 2.45905 R14 2.60084 0.00000 0.00000 -0.00000 0.00000 2.60084 R15 2.19069 0.00000 0.00000 -0.00000 0.00000 2.19069 R16 2.03591 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0.00000 2.64204 R35 2.60992 -0.00000 -0.00000 0.00000 -0.00000 2.60992 R36 2.04219 -0.00000 -0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 0.00000 0.00000 -0.00000 0.00000 2.64295 R38 2.04123 -0.00000 -0.00000 0.00000 -0.00000 2.04123 R39 2.64060 0.00000 0.00000 -0.00000 0.00000 2.64060 R40 2.61231 -0.00000 -0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 0.00000 0.00000 -0.00000 0.00000 2.04143 R42 2.04029 0.00000 -0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 -0.00000 -0.00000 0.00000 -0.00000 2.62865 R44 2.62655 -0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 0.00000 0.00000 -0.00000 0.00000 2.61249 R46 2.03735 0.00000 0.00000 -0.00000 0.00000 2.03735 R47 2.61198 -0.00000 -0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 0.00000 0.00000 -0.00000 0.00000 2.62281 R49 2.04019 0.00000 0.00000 -0.00000 0.00000 2.04019 R50 2.60844 -0.00000 -0.00000 0.00000 -0.00000 2.60844 R51 2.04062 0.00000 -0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 0.00000 -0.00000 -0.00000 -0.00000 1.56190 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.464471D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901835 8.101489 6.704208 2 9 0 -1.704628 11.027365 3.033242 3 9 0 2.317915 9.179435 -0.077776 4 8 0 1.178727 8.316910 4.486449 5 7 0 1.080399 11.284858 4.982751 6 7 0 2.362984 11.070282 5.339881 7 7 0 2.165387 13.019799 4.214701 8 7 0 -0.479054 7.325825 6.511561 9 7 0 3.573590 4.012766 12.031493 10 6 0 2.969506 12.137804 4.858371 11 6 0 0.983840 12.443665 4.310750 12 6 0 0.046622 10.313050 5.239229 13 6 0 0.063797 9.133624 4.237087 14 6 0 -1.256565 8.316973 4.394169 15 6 0 -1.258387 7.086941 3.485872 16 6 0 -1.425892 7.893483 5.822669 17 6 0 -2.170078 7.374671 8.070933 18 6 0 -0.876431 7.028216 7.795201 19 6 0 2.818877 4.523984 11.315288 20 6 0 0.069650 6.386337 8.713030 21 6 0 -0.206005 6.278558 10.080083 22 6 0 0.689027 5.667116 10.935956 23 6 0 1.889061 5.153213 10.434086 24 6 0 2.177872 5.258802 9.070997 25 6 0 1.273042 5.869966 8.223223 26 6 0 0.190193 9.631058 2.809687 27 6 0 1.219910 9.176780 1.992220 28 6 0 1.314253 9.633876 0.690917 29 6 0 0.417198 10.536731 0.151820 30 6 0 -0.612064 11.000283 0.959346 31 6 0 -0.703517 10.541399 2.257948 32 1 0 4.029057 12.287936 4.982895 33 1 0 0.047271 12.817212 3.931538 34 1 0 1.001544 7.861361 5.326690 35 1 0 -2.084781 8.971393 4.123435 36 1 0 -2.727149 7.231312 8.980379 37 1 0 -1.121356 6.686726 10.484309 38 1 0 0.469731 5.590275 11.990838 39 1 0 3.104896 4.861005 8.684492 40 1 0 1.490042 5.946645 7.168362 41 1 0 1.939318 8.473077 2.378992 42 1 0 0.526700 10.868997 -0.869548 43 1 0 -1.338846 11.711820 0.596614 44 1 0 -0.907935 10.830800 5.206120 45 1 0 0.197117 9.919350 6.241628 46 1 0 -0.406009 6.452278 3.720481 47 1 0 -2.172325 6.512833 3.626477 48 1 0 -1.194024 7.384734 2.440864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844589 0.000000 3 F 8.625721 5.410557 0.000000 4 O 4.649284 4.215698 4.782661 0.000000 5 N 5.381027 3.409291 5.619002 3.010764 0.000000 6 N 6.196244 4.676313 5.738322 3.116387 1.348558 7 N 7.487601 4.510284 5.761686 4.812952 2.185662 8 N 2.551202 5.225144 7.394476 2.798494 4.521405 9 N 9.328920 12.571106 13.225188 9.010479 10.429962 10 C 7.360136 5.139232 5.791551 4.236088 2.076466 11 C 6.299334 3.296331 5.629753 4.135088 1.343035 12 C 3.966178 2.905771 5.891893 2.415143 1.441834 13 C 3.993364 2.857066 4.868387 1.404375 2.493452 14 C 2.844226 3.065797 5.789563 2.437040 3.823111 15 C 3.753387 3.991358 5.465167 2.907490 5.033197 16 C 1.731700 4.204737 7.105281 2.957840 4.299813 17 C 1.712212 6.239964 9.476324 4.995081 5.949121 18 C 2.538591 6.273385 8.764437 4.102712 5.464253 19 C 8.172340 11.460731 12.317715 7.981819 9.425113 20 C 3.975781 7.546337 9.493912 4.777149 6.239560 21 C 4.689041 8.628732 10.861278 6.112373 7.259523 22 C 6.060376 9.844529 11.674415 6.989804 8.194685 23 C 6.749592 10.109043 11.264707 6.774064 8.244274 24 C 6.283787 9.208942 9.954448 5.600750 7.364208 25 C 4.971589 7.899442 8.997274 4.467652 6.313385 26 C 5.202645 2.364317 3.615052 2.348556 2.872234 27 C 6.351996 3.614044 2.343183 2.638607 3.661520 28 C 7.502218 4.067178 1.343407 4.019805 4.604375 29 C 7.738228 3.611850 2.346847 4.929152 4.933298 30 C 6.830044 2.344243 3.602206 4.779945 4.374152 31 C 5.527656 1.356269 4.054578 3.668434 3.340605 32 H 8.278075 6.185898 6.180710 4.913236 3.114602 33 H 6.214738 2.660759 5.870591 4.673417 2.126148 34 H 4.146274 4.754666 5.716503 0.972072 3.441634 35 H 2.843360 2.357978 6.089104 3.348225 4.013591 36 H 2.443088 7.129096 10.549788 6.052256 6.849065 37 H 4.411442 8.642902 11.384192 6.627383 7.500512 38 H 6.754415 10.701791 12.725931 8.015802 9.050663 39 H 7.106552 9.648427 9.800282 5.768620 7.685530 40 H 4.913998 7.288268 7.977645 3.592734 5.782839 41 H 6.502486 4.497863 2.584180 2.245943 3.927265 42 H 8.762175 4.498407 2.586498 5.968666 5.893125 43 H 7.264993 2.557231 4.498852 5.744075 5.027249 44 H 3.697167 2.322661 6.407236 3.345404 2.051716 45 H 3.622444 3.890768 6.706722 2.571386 2.056593 46 H 4.225123 4.805218 5.411461 2.564166 5.211196 47 H 3.539553 4.577299 6.402696 3.901768 5.932278 48 H 4.648274 3.725639 4.679552 3.268534 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844685 6.685056 0.000000 9 N 9.800601 12.008827 7.607229 0.000000 10 C 1.318834 1.356036 6.146604 10.855176 0.000000 11 C 2.201665 1.318032 5.759854 11.721636 2.082381 12 C 2.439070 3.586825 3.289176 9.913018 3.466702 13 C 3.202040 4.418093 2.955682 9.964667 4.225427 14 C 4.645021 5.818810 2.463787 10.009262 5.716110 15 C 5.693740 6.888557 3.133563 10.287186 6.728301 16 C 4.967970 6.462350 1.301272 8.865906 6.185762 17 C 6.454830 8.095323 2.300780 7.744557 7.708652 18 C 5.732425 7.613915 1.376304 6.844106 7.037335 19 C 8.875097 11.091630 6.465482 1.159261 9.984223 20 C 6.211027 8.284317 2.455643 5.378070 7.506460 21 C 7.213171 9.245028 3.729032 4.819456 8.466458 22 C 7.956908 10.070594 4.867341 3.501111 9.165557 23 C 7.822226 10.031962 5.070938 2.586498 9.002247 24 C 6.908603 9.155154 4.228777 3.502167 8.105157 25 C 6.045240 8.245280 2.849413 4.821269 7.313413 26 C 3.632392 4.166416 4.412014 11.316108 4.266786 27 C 4.012331 4.538958 5.170779 11.532296 4.477004 28 C 4.977547 4.960440 6.513290 12.857300 5.135873 29 C 5.566574 5.072357 7.180494 13.915875 5.588322 30 C 5.295744 4.731810 6.659311 13.745456 5.415164 31 C 4.379664 4.266376 5.336995 12.507553 4.775124 32 H 2.094258 2.144530 6.876222 10.879735 1.077355 33 H 3.224549 2.146541 6.090063 12.472468 3.140075 34 H 3.485809 5.403751 1.970505 8.147484 4.730767 35 H 5.066329 5.870422 3.315026 10.915243 6.009335 36 H 7.341687 8.952942 3.340348 7.705040 8.574176 37 H 7.604033 9.498340 4.074767 5.620174 8.837453 38 H 8.823272 10.887672 5.825359 3.481972 9.999555 39 H 7.091683 9.350274 4.862270 3.484480 8.222489 40 H 5.509721 7.694785 2.492161 5.633037 6.771655 41 H 3.961291 4.908525 4.923702 10.758067 4.542997 42 H 6.478384 5.758545 8.249022 14.924084 6.355016 43 H 6.050926 5.203943 7.413689 14.634340 6.075025 44 H 3.282401 3.901274 3.764700 10.637452 4.106548 45 H 2.613192 4.194676 2.693778 8.933692 3.810654 46 H 5.622787 7.070266 2.925499 9.532122 6.709254 47 H 6.653956 7.842344 3.442649 10.483805 7.719863 48 H 5.885564 6.796036 4.133428 11.228556 6.765426 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436318 1.547783 0.000000 14 C 4.696378 2.529180 1.560433 0.000000 15 C 5.865364 3.896805 2.549785 1.529047 0.000000 16 C 5.366272 2.891887 2.504235 1.499542 2.477738 17 C 7.055557 4.643962 4.773100 3.903976 4.683669 18 C 6.702917 4.263233 4.239923 3.656831 4.326622 19 C 10.730902 8.838392 8.884828 8.882448 9.191985 20 C 7.543676 5.242795 5.251827 4.913121 5.438539 21 C 8.526986 6.306728 6.508824 6.130940 6.726412 22 C 9.481661 7.379030 7.568516 7.321342 7.830203 23 C 9.563752 7.550167 7.588020 7.508990 7.869143 24 C 8.701030 6.691046 6.546009 6.559001 6.807613 25 C 7.655365 5.490840 5.291787 5.200809 5.507418 26 C 3.285396 2.527529 1.516868 2.516052 3.004686 27 C 4.012960 3.634664 2.525448 3.555497 3.569366 28 C 4.594266 4.770253 3.793312 4.696533 4.573524 29 C 4.610226 5.105791 4.333937 5.072114 5.081784 30 C 3.982735 4.384468 3.832075 4.406081 4.702692 31 C 3.267995 3.082676 2.547076 3.133269 3.707958 32 H 3.122398 4.452602 5.121445 6.637240 7.566273 33 H 1.077265 2.825045 3.696276 4.708096 5.894010 34 H 4.693608 2.632547 1.919702 2.485203 3.015895 35 H 4.637694 2.754619 2.157689 1.089726 2.154199 36 H 7.921206 5.584543 5.822970 4.937064 5.689263 37 H 8.699829 6.482689 6.813198 6.306012 7.011210 38 H 10.306165 8.250325 8.534680 8.253749 8.806864 39 H 9.006955 7.137764 6.876261 7.026587 7.142736 40 H 7.115719 4.987034 4.558879 4.567105 4.734434 41 H 4.517764 3.892140 2.721474 3.781399 3.656757 42 H 5.433603 6.152780 5.413272 6.115519 6.038224 43 H 4.441315 5.042812 4.676275 5.094426 5.453786 44 H 2.642316 1.086435 2.182589 2.664608 4.135039 45 H 3.274048 1.087406 2.157156 2.844979 4.211320 46 H 6.178739 4.173372 2.770778 2.157402 1.088295 47 H 6.753102 4.686827 3.498804 2.163998 1.088418 48 H 5.816558 4.236164 2.804843 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598631 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713988 3.015913 2.496426 3.708662 1.398727 22 C 5.964504 4.393016 3.763987 2.446815 2.417087 23 C 6.305803 5.195765 4.257615 1.427237 2.791573 24 C 5.520896 4.937783 3.753298 2.446975 2.417453 25 C 4.140233 3.760639 2.478907 3.709736 1.398107 26 C 3.835226 6.192162 5.724319 10.263403 6.737374 27 C 4.829022 7.189601 6.533419 10.541575 7.367426 28 C 6.072252 8.468129 7.877780 11.884955 8.743561 29 C 6.522443 8.910947 8.509079 12.905201 9.520551 30 C 5.828073 8.133089 7.910507 12.686975 9.048362 31 C 4.498946 6.780100 6.559994 11.430308 7.715595 32 H 7.054992 8.491491 7.722534 10.091714 8.026188 33 H 5.476284 7.188357 7.020939 11.444614 8.013696 34 H 2.477796 4.222195 3.211615 7.092538 3.809387 35 H 2.117408 4.259053 4.326420 9.774868 5.691087 36 H 3.478919 1.076091 2.207046 6.598471 2.933861 37 H 4.824924 2.719829 2.721746 4.570931 2.155494 38 H 6.851604 5.051566 4.634997 2.666802 3.396735 39 H 6.157434 5.875400 4.619373 2.667673 3.397083 40 H 3.755494 4.031175 2.676362 4.581131 2.144024 41 H 4.849688 7.105760 6.273068 9.809503 6.926051 42 H 7.579713 9.970713 9.581140 13.927795 10.589095 43 H 6.472938 8.681431 8.600560 13.558820 9.809222 44 H 3.045693 4.663152 4.600433 9.538711 5.745202 45 H 2.629415 3.927513 3.453223 7.856566 4.313497 46 H 2.745254 4.784263 4.142021 8.473446 5.015590 47 H 2.699373 4.527246 4.395819 9.380055 5.560169 48 H 3.427709 5.714058 5.375583 10.150993 6.475626 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782291 2.404397 1.382375 0.000000 26 C 8.015915 9.055271 9.003816 7.891229 6.680176 27 C 8.708987 9.622370 9.375604 8.147228 7.054306 28 C 10.085920 11.003951 10.739464 9.492779 8.420473 29 C 10.820852 11.835736 11.699301 10.512290 9.362623 30 C 10.278493 11.387198 11.411159 10.322172 9.090528 31 C 8.922170 10.050156 10.129325 9.089877 7.830299 32 H 8.945932 9.509469 9.230348 8.339556 7.699720 33 H 8.979017 10.029835 10.218228 9.385257 8.257439 34 H 5.153464 6.031273 5.848696 4.709236 3.525517 35 H 6.801677 8.063665 8.378199 7.512117 6.140202 36 H 2.910885 4.235711 5.266986 5.287555 4.292793 37 H 1.080678 2.126282 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398984 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136880 1.079676 41 H 8.290062 9.091660 8.712552 7.427746 6.432352 42 H 11.895520 12.901776 12.739636 11.533216 10.403163 43 H 10.988168 12.147128 12.256041 11.217126 9.955620 44 H 6.706052 7.876862 8.209130 7.450279 6.202375 45 H 5.305809 6.352967 6.569279 5.800813 4.634851 46 H 6.365117 7.340209 7.213002 6.060433 4.840763 47 H 6.750580 7.895002 8.042820 7.080933 5.780476 48 H 7.781868 8.869199 8.853061 7.736145 6.466576 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711196 2.385750 1.380329 32 H 5.149632 5.149245 5.730207 6.281046 6.275907 33 H 3.380910 4.288213 4.715983 4.429866 3.545403 34 H 3.182047 3.591197 4.972926 5.854771 5.615181 35 H 2.708616 3.937670 4.875910 4.948122 4.036924 36 H 7.235130 8.258237 9.529975 9.937614 9.111295 37 H 8.324006 9.154095 10.513249 11.133284 10.468575 38 H 10.034920 10.648857 12.031299 12.830922 12.334193 39 H 8.109392 8.183250 9.480714 10.594531 10.544402 40 H 5.853423 6.107306 7.455459 8.452914 8.277076 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396152 2.140283 1.079621 2.158442 43 H 3.400768 3.862819 3.371302 2.159251 1.079847 44 H 2.896232 4.194360 5.172795 5.233393 4.260440 45 H 3.444035 4.433394 5.669205 6.124978 5.452128 46 H 3.360007 3.612951 4.718064 5.485961 5.324535 47 H 3.996494 4.612447 5.524007 5.913597 5.448414 48 H 2.664218 3.039702 3.796367 4.215547 3.950413 31 32 33 34 35 31 C 0.000000 32 H 5.733497 0.000000 33 H 2.922997 4.152120 0.000000 34 H 4.416674 5.373880 5.236176 0.000000 35 H 2.802294 7.008362 4.401454 3.493622 0.000000 36 H 7.761626 9.337860 8.024368 5.258285 5.199079 37 H 9.094289 9.389667 9.049162 5.699781 6.827049 38 H 10.982682 10.326604 10.833255 7.060562 8.936080 39 H 9.384634 8.349563 9.759142 4.970016 8.039358 40 H 7.073587 7.171808 7.730673 2.701208 5.585699 41 H 3.358152 5.069563 4.986155 3.153179 4.414156 42 H 3.376682 6.966418 5.203443 6.903963 5.945638 43 H 2.129215 6.955986 3.776894 6.532769 4.528226 44 H 2.969386 5.152375 2.546136 3.532452 2.452462 45 H 4.131318 4.677433 3.708985 2.391554 3.254600 46 H 4.352978 7.437634 6.384542 2.558638 3.053945 47 H 4.501068 8.581889 6.690655 3.844828 2.509810 48 H 3.199779 7.601571 5.768425 3.657278 2.478302 36 37 38 39 40 36 H 0.000000 37 H 2.266484 0.000000 38 H 4.687846 2.450182 0.000000 39 H 6.302273 4.943056 4.290438 0.000000 40 H 4.766389 4.285163 4.942096 2.466783 0.000000 41 H 8.179010 8.846182 10.141885 7.359685 5.433487 42 H 10.992786 12.211369 13.901715 11.576818 9.474469 43 H 9.606761 11.093483 13.060345 11.493227 9.188456 44 H 5.523666 6.714029 8.682942 7.990015 5.784087 45 H 4.824690 5.494412 7.201988 6.325316 4.279354 46 H 5.801819 6.805589 8.361147 6.284903 3.967185 47 H 5.430314 6.940074 8.820097 7.494072 5.126251 48 H 6.718577 8.074001 9.858508 7.989544 5.623304 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653854 6.242865 4.712687 0.000000 45 H 4.477379 7.181871 6.118685 1.767529 0.000000 46 H 3.373986 6.437834 6.188013 4.650861 4.329033 47 H 4.722752 6.817267 6.074884 4.768521 4.904857 48 H 3.317551 5.104880 4.705943 4.427624 4.775495 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390045 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4045456550 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3647005032 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000015 0.000008 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000054 0.000005 0.000001 Rot= 1.000000 -0.000000 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2428. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2383 612. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2428. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1366 31. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000001 0.000004283 0.000001451 2 9 0.000002431 0.000003525 0.000001617 3 9 -0.000001752 -0.000001432 -0.000000815 4 8 -0.000000822 -0.000001011 -0.000000449 5 7 0.000003778 -0.000000994 0.000000317 6 7 0.000003473 -0.000002873 -0.000000469 7 7 0.000005874 -0.000002246 0.000000229 8 7 -0.000001214 0.000001047 0.000000105 9 7 -0.000003294 -0.000006279 -0.000002767 10 6 0.000004912 -0.000003643 -0.000000340 11 6 0.000004974 -0.000000673 0.000000818 12 6 0.000002471 0.000000513 0.000000632 13 6 0.000000309 0.000000709 0.000000288 14 6 -0.000000838 0.000002565 0.000000706 15 6 -0.000003034 0.000002778 0.000000406 16 6 -0.000000674 0.000002381 0.000000708 17 6 -0.000000420 0.000002854 0.000000952 18 6 -0.000000979 0.000001155 0.000000152 19 6 -0.000002727 -0.000005142 -0.000002097 20 6 -0.000001465 -0.000000471 -0.000000408 21 6 -0.000000946 -0.000000353 -0.000000287 22 6 -0.000001502 -0.000001874 -0.000000887 23 6 -0.000002430 -0.000003464 -0.000001657 24 6 -0.000002903 -0.000003536 -0.000001805 25 6 -0.000002492 -0.000002091 -0.000001161 26 6 0.000000299 0.000000895 0.000000332 27 6 -0.000000787 -0.000000370 -0.000000224 28 6 -0.000000724 -0.000000206 -0.000000188 29 6 0.000000282 0.000001251 0.000000461 30 6 0.000001341 0.000002495 0.000001122 31 6 0.000001346 0.000002267 0.000001048 32 1 0.000005169 -0.000005152 -0.000000845 33 1 0.000005397 0.000000805 0.000001226 34 1 -0.000000984 -0.000000898 -0.000000488 35 1 0.000000011 0.000003822 0.000001301 36 1 -0.000000141 0.000003467 0.000001167 37 1 -0.000000175 0.000000807 0.000000242 38 1 -0.000001013 -0.000001867 -0.000000799 39 1 -0.000003651 -0.000004788 -0.000002283 40 1 -0.000002848 -0.000002081 -0.000001213 41 1 -0.000001574 -0.000001511 -0.000000796 42 1 0.000000271 0.000001341 0.000000495 43 1 0.000002190 0.000003639 0.000001625 44 1 0.000003186 0.000001801 0.000001163 45 1 0.000002375 0.000000046 0.000000420 46 1 -0.000003818 0.000001510 -0.000000174 47 1 -0.000003770 0.000004047 0.000000712 48 1 -0.000003110 0.000002951 0.000000458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006279 RMS 0.000002235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000027 Search for a local minimum. Step number 189 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= -3.18D-12 DEPred=-2.46D-11 R= 1.29D-01 Trust test= 1.29D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-1.67889661D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052725D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002143 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 -0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 -0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 -0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 -0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 -0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 -0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05307 -0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 -0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 -0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 -0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 -0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 -0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 -0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 -0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 -0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 -0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85595 0.00000 0.00000 -0.00000 -0.00000 1.85595 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-0.01043 D103 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D104 3.13706 0.00000 0.00000 -0.00000 -0.00000 3.13706 D105 0.02911 0.00000 0.00000 -0.00000 -0.00000 0.02911 D106 -3.13400 0.00000 0.00000 -0.00000 -0.00000 -3.13400 D107 -3.11849 0.00000 0.00000 0.00000 0.00000 -3.11849 D108 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D109 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D110 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D111 0.00276 -0.00000 0.00000 0.00000 0.00000 0.00276 D112 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D113 -3.13831 -0.00000 0.00000 0.00000 0.00000 -3.13831 D114 -0.00169 -0.00000 0.00000 0.00000 0.00000 -0.00169 D115 0.00455 -0.00000 0.00000 -0.00000 -0.00000 0.00455 D116 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D117 -0.00481 -0.00000 0.00000 0.00000 0.00000 -0.00481 D118 3.13356 -0.00000 0.00000 -0.00000 -0.00000 3.13355 D119 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12212 -0.00000 0.00000 -0.00000 -0.00000 3.12212 D122 0.00185 0.00000 0.00000 -0.00000 -0.00000 0.00185 D123 -0.01631 -0.00000 0.00000 -0.00000 -0.00000 -0.01631 D124 -3.13658 0.00000 0.00000 -0.00000 -0.00000 -3.13658 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 0.000021 0.000004 NO Predicted change in Energy=-1.401691D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901849 8.101448 6.704191 2 9 0 -1.704615 11.027374 3.033257 3 9 0 2.317910 9.179440 -0.077781 4 8 0 1.178725 8.316892 4.486440 5 7 0 1.080409 11.284848 4.982748 6 7 0 2.363003 11.070261 5.339839 7 7 0 2.165379 13.019805 4.214709 8 7 0 -0.479053 7.325828 6.511561 9 7 0 3.573593 4.012801 12.031513 10 6 0 2.969514 12.137793 4.858337 11 6 0 0.983834 12.443671 4.310777 12 6 0 0.046637 10.313037 5.239234 13 6 0 0.063801 9.133615 4.237087 14 6 0 -1.256567 8.316972 4.394167 15 6 0 -1.258399 7.086947 3.485862 16 6 0 -1.425895 7.893474 5.822664 17 6 0 -2.170092 7.374634 8.070919 18 6 0 -0.876436 7.028204 7.795196 19 6 0 2.818879 4.524011 11.315303 20 6 0 0.069647 6.386335 8.713030 21 6 0 -0.206008 6.278568 10.080084 22 6 0 0.689027 5.667135 10.935962 23 6 0 1.889061 5.153231 10.434095 24 6 0 2.177873 5.258809 9.071006 25 6 0 1.273041 5.869963 8.223226 26 6 0 0.190197 9.631057 2.809689 27 6 0 1.219909 9.176778 1.992217 28 6 0 1.314252 9.633881 0.690916 29 6 0 0.417201 10.536745 0.151827 30 6 0 -0.612056 11.000298 0.959358 31 6 0 -0.703509 10.541406 2.257958 32 1 0 4.029068 12.287921 4.982836 33 1 0 0.047255 12.817226 3.931598 34 1 0 1.001546 7.861348 5.326685 35 1 0 -2.084779 8.971400 4.123440 36 1 0 -2.727168 7.231258 8.980359 37 1 0 -1.121358 6.686739 10.484305 38 1 0 0.469731 5.590302 11.990845 39 1 0 3.104897 4.861011 8.684503 40 1 0 1.490040 5.946635 7.168365 41 1 0 1.939314 8.473068 2.378983 42 1 0 0.526703 10.869017 -0.869538 43 1 0 -1.338834 11.711842 0.596633 44 1 0 -0.907922 10.830787 5.206136 45 1 0 0.197141 9.919332 6.241630 46 1 0 -0.406024 6.452279 3.720462 47 1 0 -2.172340 6.512842 3.626469 48 1 0 -1.194042 7.384746 2.440856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844602 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649292 4.215697 4.782662 0.000000 5 N 5.381057 3.409276 5.618995 3.010772 0.000000 6 N 6.196287 4.676289 5.738279 3.116384 1.348558 7 N 7.487627 4.510262 5.761696 4.812973 2.185662 8 N 2.551202 5.225136 7.394479 2.798491 4.521397 9 N 9.328919 12.571090 13.225199 9.010477 10.429943 10 C 7.360174 5.139205 5.791520 4.236097 2.076466 11 C 6.299354 3.296317 5.629778 4.135111 1.343035 12 C 3.966206 2.905769 5.891891 2.415144 1.441834 13 C 3.993376 2.857065 4.868387 1.404375 2.493453 14 C 2.844225 3.065795 5.789565 2.437039 3.823110 15 C 3.753370 3.991356 5.465168 2.907490 5.033196 16 C 1.731700 4.204736 7.105282 2.957840 4.299818 17 C 1.712212 6.239969 9.476328 4.995088 5.949145 18 C 2.538591 6.273380 8.764441 4.102714 5.464259 19 C 8.172340 11.460716 12.317725 7.981817 9.425097 20 C 3.975781 7.546328 9.493918 4.777150 6.239557 21 C 4.689041 8.628716 10.861282 6.112372 7.259514 22 C 6.060375 9.844512 11.674420 6.989803 8.194671 23 C 6.749591 10.109029 11.264715 6.774062 8.244260 24 C 6.283787 9.208933 9.954459 5.600750 7.364199 25 C 4.971589 7.899436 8.997284 4.467653 6.313381 26 C 5.202653 2.364317 3.615052 2.348556 2.872227 27 C 6.352002 3.614043 2.343183 2.638607 3.661515 28 C 7.502222 4.067178 1.343407 4.019805 4.604366 29 C 7.738233 3.611850 2.346847 4.929152 4.933285 30 C 6.830051 2.344243 3.602206 4.779945 4.374136 31 C 5.527665 1.356269 4.054578 3.668433 3.340591 32 H 8.278117 6.185867 6.180661 4.913241 3.114602 33 H 6.214745 2.660759 5.870646 4.673445 2.126148 34 H 4.146283 4.754665 5.716506 0.972072 3.441637 35 H 2.843361 2.357976 6.089105 3.348224 4.013585 36 H 2.443089 7.129104 10.549793 6.052264 6.849096 37 H 4.411441 8.642883 11.384191 6.627380 7.500501 38 H 6.754414 10.701771 12.725935 8.015800 9.050646 39 H 7.106551 9.648421 9.800296 5.768621 7.685521 40 H 4.913997 7.288268 7.977658 3.592736 5.782840 41 H 6.502491 4.497863 2.584180 2.245944 3.927265 42 H 8.762179 4.498407 2.586498 5.968667 5.893111 43 H 7.265000 2.557231 4.498852 5.744075 5.027232 44 H 3.697188 2.322664 6.407240 3.345403 2.051715 45 H 3.622486 3.890769 6.706717 2.571383 2.056594 46 H 4.225109 4.805214 5.411458 2.564163 5.211197 47 H 3.539524 4.577299 6.402699 3.901767 5.932277 48 H 4.648258 3.725635 4.679558 3.268537 5.181229 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844688 6.685052 0.000000 9 N 9.800600 12.008813 7.607230 0.000000 10 C 1.318834 1.356036 6.146607 10.855176 0.000000 11 C 2.201665 1.318032 5.759844 11.721612 2.082381 12 C 2.439070 3.586825 3.289162 9.912993 3.466703 13 C 3.202030 4.418100 2.955676 9.964660 4.225424 14 C 4.645017 5.818810 2.463788 10.009265 5.716107 15 C 5.693732 6.888562 3.133576 10.287209 6.728297 16 C 4.967982 6.462355 1.301272 8.865907 6.185773 17 C 6.454874 8.095345 2.300780 7.744556 7.708691 18 C 5.732449 7.613922 1.376304 6.844106 7.037355 19 C 8.875099 11.091618 6.465483 1.159261 9.984226 20 C 6.211044 8.284317 2.455643 5.378070 7.506474 21 C 7.213186 9.245018 3.729030 4.819456 8.466469 22 C 7.956919 10.070581 4.867340 3.501111 9.165564 23 C 7.822232 10.031954 5.070938 2.586498 9.002253 24 C 6.908607 9.155153 4.228780 3.502167 8.105164 25 C 6.045249 8.245284 2.849416 4.821269 7.313425 26 C 3.632362 4.166418 4.412010 11.316104 4.266766 27 C 4.012295 4.538969 5.170779 11.532299 4.476982 28 C 4.977504 4.960444 6.513291 12.857305 5.135841 29 C 5.566530 5.072349 7.180493 13.915875 5.588281 30 C 5.295704 4.731792 6.659308 13.745449 5.415124 31 C 4.379632 4.266363 5.336990 12.507544 4.775093 32 H 2.094259 2.144530 6.876229 10.879748 1.077355 33 H 3.224549 2.146541 6.090047 12.472433 3.140075 34 H 3.485809 5.403765 1.970504 8.147481 4.730775 35 H 5.066321 5.870413 3.315024 10.915241 6.009325 36 H 7.341741 8.952972 3.340348 7.705037 8.574225 37 H 7.604050 9.498326 4.074762 5.620175 8.837463 38 H 8.823282 10.887654 5.825357 3.481972 9.999561 39 H 7.091683 9.350276 4.862273 3.484481 8.222496 40 H 5.509729 7.694797 2.492166 5.633037 6.771670 41 H 3.961261 4.908544 4.923704 10.758075 4.542985 42 H 6.478338 5.758534 8.249022 14.924086 6.354972 43 H 6.050886 5.203917 7.413685 14.634331 6.074983 44 H 3.282404 3.901270 3.764678 10.637418 4.106548 45 H 2.613202 4.194675 2.693765 8.933660 3.810659 46 H 5.622780 7.070275 2.925518 9.532154 6.709254 47 H 6.653950 7.842347 3.442662 10.483831 7.719860 48 H 5.885549 6.796039 4.133440 11.228582 6.765417 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436329 1.547783 0.000000 14 C 4.696380 2.529180 1.560433 0.000000 15 C 5.865372 3.896806 2.549785 1.529047 0.000000 16 C 5.366273 2.891889 2.504236 1.499542 2.477738 17 C 7.055568 4.643978 4.773108 3.903976 4.683663 18 C 6.702914 4.263230 4.239922 3.656832 4.326628 19 C 10.730880 8.838368 8.884821 8.882451 9.192007 20 C 7.543665 5.242783 5.251823 4.913123 5.438552 21 C 8.526964 6.306710 6.508817 6.130939 6.726423 22 C 9.481636 7.379009 7.568508 7.321342 7.830219 23 C 9.563732 7.550146 7.588013 7.508992 7.869162 24 C 8.701020 6.691028 6.546006 6.559005 6.807634 25 C 7.655360 5.490827 5.291785 5.200813 5.507437 26 C 3.285410 2.527528 1.516868 2.516051 3.004686 27 C 4.012983 3.634663 2.525448 3.555498 3.569367 28 C 4.594288 4.770251 3.793312 4.696533 4.573525 29 C 4.610238 5.105789 4.333937 5.072114 5.081785 30 C 3.982737 4.384466 3.832074 4.406081 4.702691 31 C 3.267996 3.082674 2.547075 3.133268 3.707957 32 H 3.122398 4.452602 5.121439 6.637236 7.566266 33 H 1.077265 2.825045 3.696294 4.708100 5.894024 34 H 4.693619 2.632542 1.919701 2.485207 3.015905 35 H 4.637687 2.754618 2.157689 1.089726 2.154199 36 H 7.921223 5.584565 5.822980 4.937064 5.689254 37 H 8.699802 6.482671 6.813189 6.306007 7.011217 38 H 10.306134 8.250302 8.534671 8.253747 8.806879 39 H 9.006948 7.137746 6.876258 7.026594 7.142760 40 H 7.115724 4.987026 4.558880 4.567113 4.734455 41 H 4.517793 3.892140 2.721474 3.781400 3.656759 42 H 5.433614 6.152778 5.413272 6.115519 6.038224 43 H 4.441308 5.042810 4.676274 5.094426 5.453785 44 H 2.642310 1.086435 2.182589 2.664603 4.135035 45 H 3.274044 1.087406 2.157157 2.844985 4.211326 46 H 6.178750 4.173371 2.770776 2.157402 1.088295 47 H 6.753106 4.686828 3.498804 2.163998 1.088418 48 H 5.816568 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716247 6.598630 5.684847 0.000000 20 C 3.586408 2.530903 1.466113 4.218809 0.000000 21 C 4.713986 3.015913 2.496426 3.708662 1.398727 22 C 5.964502 4.393015 3.763986 2.446815 2.417087 23 C 6.305803 5.195763 4.257615 1.427237 2.791573 24 C 5.520898 4.937781 3.753298 2.446975 2.417452 25 C 4.140235 3.760637 2.478907 3.709736 1.398107 26 C 3.835227 6.192168 5.724319 10.263399 6.737372 27 C 4.829024 7.189606 6.533421 10.541578 7.367428 28 C 6.072253 8.468133 7.877782 11.884959 8.743563 29 C 6.522444 8.910951 8.509080 12.905201 9.520551 30 C 5.828073 8.133093 7.910506 12.686970 9.048359 31 C 4.498946 6.780105 6.559992 11.430300 7.715590 32 H 7.055005 8.491539 7.722562 10.091729 8.026212 33 H 5.476280 7.188353 7.020924 11.444580 8.013673 34 H 2.477800 4.222202 3.211618 7.092535 3.809387 35 H 2.117408 4.259053 4.326418 9.774867 5.691085 36 H 3.478919 1.076091 2.207046 6.598468 2.933860 37 H 4.824920 2.719830 2.721745 4.570932 2.155494 38 H 6.851602 5.051566 4.634997 2.666802 3.396735 39 H 6.157437 5.875398 4.619373 2.667673 3.397083 40 H 3.755498 4.031172 2.676363 4.581131 2.144025 41 H 4.849691 7.105766 6.273073 9.809511 6.926056 42 H 7.579714 9.970716 9.581141 13.927796 10.589095 43 H 6.472937 8.681435 8.600557 13.558812 9.809217 44 H 3.045687 4.663158 4.600419 9.538678 5.745180 45 H 2.629425 3.927541 3.453224 7.856536 4.313484 46 H 2.745257 4.784261 4.142033 8.473477 5.015610 47 H 2.699370 4.527232 4.395822 9.380079 5.560181 48 H 3.427709 5.714052 5.375589 10.151017 6.475639 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782291 2.404397 1.382375 0.000000 26 C 8.015909 9.055265 9.003812 7.891229 6.680177 27 C 8.708986 9.622370 9.375606 8.147234 7.054312 28 C 10.085920 11.003951 10.739468 9.492786 8.420479 29 C 10.820848 11.835732 11.699300 10.512294 9.362628 30 C 10.278485 11.387189 11.411153 10.322171 9.090528 31 C 8.922160 10.050146 10.129317 9.089874 7.830297 32 H 8.945956 9.509490 9.230366 8.339573 7.699740 33 H 8.978980 10.029795 10.218197 9.385239 8.257426 34 H 5.153462 6.031271 5.848694 4.709234 3.525518 35 H 6.801671 8.063661 8.378197 7.512119 6.140204 36 H 2.910887 4.235711 5.266983 5.287551 4.292789 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399314 2.150517 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290066 9.091665 8.712559 7.427755 6.432360 42 H 11.895516 12.901773 12.739637 11.533222 10.403169 43 H 10.988157 12.147116 12.256033 11.217123 9.955620 44 H 6.706023 7.876830 8.209099 7.450253 6.202354 45 H 5.305791 6.352943 6.569253 5.800788 4.634833 46 H 6.365137 7.340233 7.213031 6.060463 4.840789 47 H 6.750592 7.895019 8.042841 7.080955 5.780495 48 H 7.781879 8.869215 8.853082 7.736169 6.466597 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380329 32 H 5.149605 5.149212 5.730159 6.280991 6.275856 33 H 3.380945 4.288260 4.716034 4.429912 3.545437 34 H 3.182047 3.591199 4.972928 5.854773 5.615181 35 H 2.708616 3.937671 4.875911 4.948123 4.036924 36 H 7.235138 8.258244 9.529981 9.937619 9.111301 37 H 8.323997 9.154091 10.513245 11.133276 10.468563 38 H 10.034912 10.648856 12.031298 12.830916 12.334181 39 H 8.109393 8.183258 9.480724 10.594538 10.544404 40 H 5.853428 6.107315 7.455470 8.452923 8.277082 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158441 43 H 3.400767 3.862819 3.371301 2.159251 1.079847 44 H 2.896235 4.194363 5.172799 5.233398 4.260445 45 H 3.444034 4.433390 5.669201 6.124975 5.452126 46 H 3.360002 3.612947 4.718060 5.485957 5.324531 47 H 3.996495 4.612450 5.524009 5.913599 5.448416 48 H 2.664219 3.039706 3.796371 4.215549 3.950412 31 32 33 34 35 31 C 0.000000 32 H 5.733459 0.000000 33 H 2.923024 4.152120 0.000000 34 H 4.416674 5.373888 5.236188 0.000000 35 H 2.802293 7.008352 4.401449 3.493625 0.000000 36 H 7.761633 9.337920 8.024366 5.258293 5.199079 37 H 9.094276 9.389691 9.049117 5.699779 6.827039 38 H 10.982668 10.326625 10.833207 7.060559 8.936073 39 H 9.384633 8.349577 9.759132 4.970015 8.039362 40 H 7.073590 7.171828 7.730674 2.701210 5.585705 41 H 3.358152 5.069539 4.986202 3.153182 4.414157 42 H 3.376682 6.966357 5.203489 6.903965 5.945638 43 H 2.129215 6.955933 3.776918 6.532769 4.528225 44 H 2.969390 5.152375 2.546125 3.532444 2.452456 45 H 4.131318 4.677440 3.708976 2.391545 3.254606 46 H 4.352974 7.437631 6.384559 2.558648 3.053945 47 H 4.501069 8.581884 6.690663 3.844835 2.509812 48 H 3.199777 7.601556 5.768446 3.657289 2.478300 36 37 38 39 40 36 H 0.000000 37 H 2.266491 0.000000 38 H 4.687848 2.450183 0.000000 39 H 6.302268 4.943056 4.290438 0.000000 40 H 4.766384 4.285162 4.942096 2.466783 0.000000 41 H 8.179016 8.846182 10.141888 7.359696 5.433497 42 H 10.992790 12.211360 13.901709 11.576827 9.474479 43 H 9.606767 11.093468 13.060330 11.493228 9.188460 44 H 5.523678 6.713997 8.682907 7.989992 5.784073 45 H 4.824724 5.494397 7.201964 6.325290 4.279340 46 H 5.801813 6.805605 8.361171 6.284935 3.967212 47 H 5.430294 6.940081 8.820113 7.494097 5.126270 48 H 6.718567 8.074007 9.858522 7.989572 5.623327 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653857 6.242870 4.712692 0.000000 45 H 4.477375 7.181868 6.118684 1.767529 0.000000 46 H 3.373984 6.437830 6.188008 4.650856 4.329036 47 H 4.722754 6.817270 6.074886 4.768517 4.904863 48 H 3.317558 5.104881 4.705941 4.427622 4.775500 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390044 0.0703935 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4045981885 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3647530397 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000042 -0.000009 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= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1831. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 2538 2457. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1831. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3212 2675. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000041 0.000004311 0.000001517 2 9 0.000002405 0.000003482 0.000001598 3 9 -0.000001708 -0.000001455 -0.000000828 4 8 -0.000000663 -0.000001034 -0.000000482 5 7 0.000003464 -0.000000907 0.000000340 6 7 0.000003599 -0.000002885 -0.000000190 7 7 0.000005843 -0.000002340 0.000000294 8 7 -0.000001180 0.000000880 -0.000000109 9 7 -0.000003164 -0.000006391 -0.000002649 10 6 0.000004890 -0.000003447 -0.000000517 11 6 0.000005110 -0.000000803 0.000000632 12 6 0.000002560 0.000000505 0.000000646 13 6 0.000000048 0.000000862 0.000000298 14 6 -0.000000758 0.000002612 0.000000672 15 6 -0.000003090 0.000002739 0.000000400 16 6 -0.000000794 0.000002505 0.000000649 17 6 -0.000000358 0.000002979 0.000000910 18 6 -0.000001096 0.000001095 0.000000436 19 6 -0.000003086 -0.000004864 -0.000002447 20 6 -0.000001507 -0.000000437 -0.000000471 21 6 -0.000000942 -0.000000400 -0.000000239 22 6 -0.000001366 -0.000001948 -0.000000877 23 6 -0.000002337 -0.000003556 -0.000001515 24 6 -0.000002912 -0.000003568 -0.000001685 25 6 -0.000002364 -0.000002078 -0.000001143 26 6 0.000000307 0.000000845 0.000000321 27 6 -0.000000843 -0.000000382 -0.000000148 28 6 -0.000000771 -0.000000115 -0.000000284 29 6 0.000000269 0.000001217 0.000000503 30 6 0.000001275 0.000002495 0.000001237 31 6 0.000001433 0.000002314 0.000000940 32 1 0.000005140 -0.000005204 -0.000000815 33 1 0.000005460 0.000000863 0.000001213 34 1 -0.000001027 -0.000000912 -0.000000497 35 1 0.000000042 0.000003732 0.000001320 36 1 -0.000000111 0.000003482 0.000001163 37 1 -0.000000181 0.000000794 0.000000235 38 1 -0.000001016 -0.000001853 -0.000000851 39 1 -0.000003685 -0.000004779 -0.000002286 40 1 -0.000002858 -0.000002091 -0.000001237 41 1 -0.000001547 -0.000001532 -0.000000772 42 1 0.000000284 0.000001331 0.000000490 43 1 0.000002194 0.000003629 0.000001619 44 1 0.000003282 0.000001810 0.000001214 45 1 0.000002345 0.000000002 0.000000403 46 1 -0.000003797 0.000001488 -0.000000175 47 1 -0.000003747 0.000004077 0.000000705 48 1 -0.000003081 0.000002932 0.000000464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006391 RMS 0.000002237 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 0.000000048 Search for a local minimum. Step number 190 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 190 DE= 1.05D-11 DEPred=-1.40D-11 R=-7.46D-01 Trust test=-7.46D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-3.59859767D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052721D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002654 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 -0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65389 R6 1.83695 -0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 -0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 -0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05306 R20 2.05490 -0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 -0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 -0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 -0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 -0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 -0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 -0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 -0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 -0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 -0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85595 -0.00000 0.00000 0.00000 0.00000 1.85595 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12652 -0.00000 0.00000 -0.00000 -0.00000 2.12652 A5 2.23828 0.00000 0.00000 0.00000 0.00000 2.23828 A6 1.78433 0.00000 0.00000 0.00000 0.00000 1.78433 A7 1.78512 0.00000 0.00000 0.00000 0.00000 1.78512 A8 1.95843 0.00000 0.00000 0.00000 0.00000 1.95843 A9 2.01205 -0.00000 0.00000 -0.00000 -0.00000 2.01205 A10 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A11 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A12 1.92748 0.00000 0.00000 0.00000 0.00000 1.92748 A13 2.13866 0.00000 0.00000 0.00000 0.00000 2.13866 A14 2.21698 -0.00000 0.00000 -0.00000 -0.00000 2.21698 A15 1.97194 0.00000 0.00000 -0.00000 -0.00000 1.97194 A16 1.87898 0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.88470 -0.00000 0.00000 -0.00000 -0.00000 1.88470 A18 1.93174 -0.00000 0.00000 0.00000 0.00000 1.93174 A19 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A20 1.89888 -0.00000 0.00000 -0.00000 -0.00000 1.89888 A21 1.91452 0.00000 0.00000 -0.00000 -0.00000 1.91452 A22 1.92787 0.00000 0.00000 0.00000 0.00000 1.92787 A23 1.86674 -0.00000 0.00000 -0.00000 -0.00000 1.86674 A24 1.90099 0.00000 0.00000 0.00000 0.00000 1.90099 A25 1.93940 -0.00000 0.00000 0.00000 0.00000 1.93940 A26 1.91438 -0.00000 0.00000 -0.00000 -0.00000 1.91438 A27 1.94144 0.00000 0.00000 0.00000 0.00000 1.94144 A28 1.91691 -0.00000 0.00000 -0.00000 -0.00000 1.91691 A29 1.87947 -0.00000 0.00000 0.00000 0.00000 1.87947 A30 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A31 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A32 1.89700 0.00000 0.00000 0.00000 0.00000 1.89700 A33 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A34 1.92685 -0.00000 0.00000 -0.00000 -0.00000 1.92685 A35 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A36 1.89886 -0.00000 0.00000 -0.00000 -0.00000 1.89886 A37 1.89673 -0.00000 0.00000 -0.00000 -0.00000 1.89673 A38 1.89439 -0.00000 0.00000 0.00000 0.00000 1.89439 A39 1.98566 -0.00000 0.00000 -0.00000 -0.00000 1.98566 A40 2.14988 0.00000 0.00000 0.00000 0.00000 2.14989 A41 2.14761 -0.00000 0.00000 -0.00000 -0.00000 2.14761 A42 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A43 2.10588 0.00000 0.00000 -0.00000 -0.00000 2.10588 A44 2.24780 -0.00000 0.00000 0.00000 0.00000 2.24780 A45 1.98937 -0.00000 0.00000 -0.00000 -0.00000 1.98937 A46 2.08545 -0.00000 0.00000 -0.00000 -0.00000 2.08545 A47 2.20833 0.00000 0.00000 0.00000 0.00000 2.20833 A48 2.11579 0.00000 0.00000 0.00000 0.00000 2.11579 A49 2.09186 -0.00000 0.00000 -0.00000 -0.00000 2.09186 A50 2.07553 -0.00000 0.00000 -0.00000 -0.00000 2.07553 A51 2.10838 -0.00000 0.00000 0.00000 0.00000 2.10838 A52 2.09833 -0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07639 0.00000 0.00000 -0.00000 -0.00000 2.07639 A54 2.09019 -0.00000 0.00000 0.00000 0.00000 2.09019 A55 2.10031 -0.00000 0.00000 -0.00000 -0.00000 2.10031 A56 2.09266 0.00000 0.00000 0.00000 0.00000 2.09266 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09549 -0.00000 0.00000 -0.00000 -0.00000 2.09549 A59 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09396 A60 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A61 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A62 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A63 2.10810 -0.00000 0.00000 0.00000 0.00000 2.10810 A64 2.08179 0.00000 0.00000 -0.00000 -0.00000 2.08179 A65 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A66 2.10319 0.00000 0.00000 -0.00000 -0.00000 2.10319 A67 2.13501 -0.00000 0.00000 0.00000 0.00000 2.13501 A68 2.04497 0.00000 0.00000 -0.00000 -0.00000 2.04497 A69 2.08945 -0.00000 0.00000 -0.00000 -0.00000 2.08945 A70 2.09013 0.00000 0.00000 -0.00000 -0.00000 2.09013 A71 2.10361 0.00000 0.00000 0.00000 0.00000 2.10361 A72 2.06888 -0.00000 0.00000 -0.00000 -0.00000 2.06888 A73 2.07449 0.00000 0.00000 0.00000 0.00000 2.07449 A74 2.13982 -0.00000 0.00000 -0.00000 -0.00000 2.13982 A75 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 A76 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A77 2.12099 0.00000 0.00000 0.00000 0.00000 2.12099 A78 2.07770 -0.00000 0.00000 -0.00000 -0.00000 2.07770 A79 2.12204 0.00000 0.00000 0.00000 0.00000 2.12204 A80 2.08344 0.00000 0.00000 0.00000 0.00000 2.08344 A81 2.07417 -0.00000 0.00000 -0.00000 -0.00000 2.07417 A82 2.05734 -0.00000 0.00000 -0.00000 -0.00000 2.05734 A83 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A84 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00036 D2 3.13328 -0.00000 0.00000 0.00000 0.00000 3.13329 D3 0.00539 -0.00000 0.00000 -0.00000 -0.00000 0.00539 D4 -3.11981 0.00000 0.00000 0.00000 0.00000 -3.11981 D5 1.23304 0.00000 0.00000 0.00001 0.00001 1.23306 D6 -0.86261 -0.00000 0.00000 0.00001 0.00001 -0.86259 D7 -2.94506 0.00000 0.00000 0.00001 0.00001 -2.94505 D8 0.00640 -0.00000 0.00000 0.00000 0.00000 0.00640 D9 3.07635 -0.00000 0.00000 -0.00000 -0.00000 3.07635 D10 -0.00823 -0.00000 0.00000 -0.00000 -0.00000 -0.00823 D11 -3.13780 0.00000 0.00000 0.00000 0.00000 -3.13780 D12 -3.07232 0.00000 0.00000 0.00000 0.00000 -3.07232 D13 0.08129 0.00000 0.00000 0.00000 0.00000 0.08130 D14 -1.35646 -0.00000 0.00000 -0.00003 -0.00003 -1.35649 D15 2.78835 -0.00000 0.00000 -0.00003 -0.00003 2.78832 D16 0.74082 -0.00000 0.00000 -0.00003 -0.00003 0.74079 D17 1.69926 -0.00000 0.00000 -0.00003 -0.00003 1.69923 D18 -0.43912 -0.00000 0.00000 -0.00003 -0.00003 -0.43915 D19 -2.48665 -0.00000 0.00000 -0.00003 -0.00003 -2.48668 D20 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D21 3.13065 -0.00000 0.00000 -0.00000 -0.00000 3.13065 D22 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D23 -3.13520 0.00000 0.00000 0.00000 0.00000 -3.13520 D24 0.00600 0.00000 0.00000 0.00000 0.00000 0.00601 D25 3.13490 0.00000 0.00000 -0.00000 -0.00000 3.13490 D26 -0.00604 0.00000 0.00000 0.00000 0.00000 -0.00604 D27 -3.13897 0.00000 0.00000 -0.00000 -0.00000 -3.13897 D28 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D29 -3.13912 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D102 -0.01043 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D103 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D104 3.13706 -0.00000 0.00000 0.00000 0.00000 3.13706 D105 0.02911 -0.00000 0.00000 0.00000 0.00000 0.02911 D106 -3.13400 0.00000 0.00000 0.00000 0.00000 -3.13400 D107 -3.11849 -0.00000 0.00000 -0.00000 -0.00000 -3.11849 D108 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D109 -3.14144 -0.00000 0.00000 0.00000 0.00000 -3.14144 D110 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D111 0.00276 0.00000 0.00000 -0.00000 -0.00000 0.00276 D112 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D113 -3.13831 0.00000 0.00000 -0.00000 -0.00000 -3.13831 D114 -0.00169 0.00000 0.00000 -0.00000 -0.00000 -0.00169 D115 0.00455 0.00000 0.00000 0.00000 0.00000 0.00455 D116 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D117 -0.00481 0.00000 0.00000 -0.00000 -0.00000 -0.00481 D118 3.13355 0.00000 0.00000 0.00000 0.00000 3.13356 D119 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12212 0.00000 0.00000 0.00000 0.00000 3.12212 D122 0.00185 -0.00000 0.00000 0.00000 0.00000 0.00185 D123 -0.01631 0.00000 0.00000 0.00000 0.00000 -0.01631 D124 -3.13658 -0.00000 0.00000 -0.00000 -0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.622973D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901837 8.101486 6.704210 2 9 0 -1.704631 11.027362 3.033235 3 9 0 2.317921 9.179430 -0.077769 4 8 0 1.178727 8.316918 4.486455 5 7 0 1.080396 11.284866 4.982749 6 7 0 2.362979 11.070292 5.339889 7 7 0 2.165388 13.019802 4.214695 8 7 0 -0.479053 7.325831 6.511564 9 7 0 3.573590 4.012752 12.031485 10 6 0 2.969503 12.137811 4.858375 11 6 0 0.983841 12.443668 4.310740 12 6 0 0.046618 10.313059 5.239229 13 6 0 0.063796 9.133629 4.237090 14 6 0 -1.256566 8.316977 4.394172 15 6 0 -1.258386 7.086945 3.485876 16 6 0 -1.425892 7.893487 5.822672 17 6 0 -2.170079 7.374668 8.070935 18 6 0 -0.876430 7.028218 7.795203 19 6 0 2.818877 4.523973 11.315281 20 6 0 0.069651 6.386336 8.713030 21 6 0 -0.206001 6.278561 10.080084 22 6 0 0.689032 5.667115 10.935956 23 6 0 1.889061 5.153207 10.434082 24 6 0 2.177869 5.258793 9.070992 25 6 0 1.273039 5.869960 8.223220 26 6 0 0.190194 9.631059 2.809688 27 6 0 1.219913 9.176781 1.992226 28 6 0 1.314257 9.633872 0.690920 29 6 0 0.417200 10.536722 0.151818 30 6 0 -0.612064 11.000275 0.959341 31 6 0 -0.703518 10.541395 2.257945 32 1 0 4.029053 12.287944 4.982905 33 1 0 0.047274 12.817212 3.931520 34 1 0 1.001544 7.861371 5.326698 35 1 0 -2.084782 8.971396 4.123438 36 1 0 -2.727150 7.231303 8.980380 37 1 0 -1.121348 6.686734 10.484312 38 1 0 0.469738 5.590275 11.990838 39 1 0 3.104890 4.860992 8.684484 40 1 0 1.490036 5.946637 7.168358 41 1 0 1.939322 8.473081 2.379001 42 1 0 0.526703 10.868984 -0.869550 43 1 0 -1.338847 11.711808 0.596606 44 1 0 -0.907939 10.830809 5.206114 45 1 0 0.197109 9.919362 6.241629 46 1 0 -0.406007 6.452284 3.720485 47 1 0 -2.172323 6.512835 3.626484 48 1 0 -1.194026 7.384736 2.440868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844596 0.000000 3 F 8.625722 5.410557 0.000000 4 O 4.649284 4.215697 4.782660 0.000000 5 N 5.381032 3.409295 5.619002 3.010762 0.000000 6 N 6.196246 4.676318 5.738328 3.116388 1.348558 7 N 7.487609 4.510290 5.761681 4.812948 2.185662 8 N 2.551202 5.225145 7.394471 2.798491 4.521406 9 N 9.328920 12.571112 13.225177 9.010476 10.429972 10 C 7.360140 5.139238 5.791554 4.236086 2.076466 11 C 6.299344 3.296335 5.629745 4.135084 1.343035 12 C 3.966184 2.905772 5.891893 2.415143 1.441834 13 C 3.993366 2.857066 4.868387 1.404375 2.493452 14 C 2.844227 3.065795 5.789563 2.437040 3.823111 15 C 3.753385 3.991354 5.465166 2.907492 5.033197 16 C 1.731700 4.204738 7.105279 2.957838 4.299814 17 C 1.712212 6.239970 9.476323 4.995080 5.949128 18 C 2.538591 6.273389 8.764433 4.102710 5.464258 19 C 8.172340 11.460736 12.317704 7.981816 9.425123 20 C 3.975781 7.546341 9.493906 4.777147 6.239567 21 C 4.689042 8.628736 10.861271 6.112369 7.259527 22 C 6.060377 9.844534 11.674407 6.989800 8.194691 23 C 6.749592 10.109048 11.264697 6.774061 8.244283 24 C 6.283787 9.208947 9.954438 5.600749 7.364219 25 C 4.971588 7.899447 8.997266 4.467651 6.313396 26 C 5.202648 2.364317 3.615052 2.348555 2.872235 27 C 6.351998 3.614043 2.343183 2.638606 3.661519 28 C 7.502220 4.067178 1.343407 4.019804 4.604375 29 C 7.738231 3.611849 2.346847 4.929151 4.933299 30 C 6.830048 2.344242 3.602206 4.779945 4.374154 31 C 5.527661 1.356269 4.054578 3.668433 3.340607 32 H 8.278077 6.185905 6.180716 4.913235 3.114602 33 H 6.214751 2.660762 5.870578 4.673412 2.126149 34 H 4.146272 4.754666 5.716502 0.972072 3.441633 35 H 2.843361 2.357976 6.089107 3.348225 4.013591 36 H 2.443089 7.129105 10.549787 6.052255 6.849075 37 H 4.411444 8.642906 11.384185 6.627377 7.500512 38 H 6.754416 10.701796 12.725922 8.015797 9.050667 39 H 7.106551 9.648432 9.800271 5.768620 7.685544 40 H 4.913996 7.288272 7.977638 3.592736 5.782852 41 H 6.502486 4.497862 2.584180 2.245942 3.927263 42 H 8.762178 4.498407 2.586498 5.968666 5.893127 43 H 7.264998 2.557231 4.498852 5.744074 5.027253 44 H 3.697178 2.322661 6.407234 3.345404 2.051715 45 H 3.622446 3.890767 6.706723 2.571388 2.056593 46 H 4.225121 4.805213 5.411455 2.564167 5.211195 47 H 3.539548 4.577295 6.402696 3.901769 5.932278 48 H 4.648272 3.725632 4.679554 3.268539 5.181232 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844684 6.685057 0.000000 9 N 9.800607 12.008838 7.607229 0.000000 10 C 1.318834 1.356036 6.146603 10.855183 0.000000 11 C 2.201665 1.318032 5.759856 11.721648 2.082380 12 C 2.439070 3.586825 3.289179 9.913029 3.466702 13 C 3.202042 4.418091 2.955681 9.964669 4.225428 14 C 4.645022 5.818809 2.463786 10.009260 5.716110 15 C 5.693743 6.888556 3.133562 10.287180 6.728302 16 C 4.967969 6.462352 1.301272 8.865906 6.185762 17 C 6.454832 8.095332 2.300780 7.744557 7.708656 18 C 5.732426 7.613920 1.376304 6.844106 7.037337 19 C 8.875103 11.091640 6.465482 1.159261 9.984230 20 C 6.211029 8.284323 2.455643 5.378069 7.506462 21 C 7.213168 9.245032 3.729031 4.819456 8.466456 22 C 7.956908 10.070600 4.867340 3.501111 9.165557 23 C 7.822231 10.031971 5.070938 2.586498 9.002253 24 C 6.908612 9.155164 4.228777 3.502166 8.105166 25 C 6.045248 8.245290 2.849413 4.821269 7.313421 26 C 3.632396 4.166415 4.412012 11.316106 4.266788 27 C 4.012336 4.538954 5.170775 11.532290 4.477006 28 C 4.977553 4.960437 6.513287 12.857293 5.135877 29 C 5.566582 5.072357 7.180491 13.915870 5.588328 30 C 5.295751 4.731813 6.659310 13.745455 5.415171 31 C 4.379670 4.266379 5.336995 12.507554 4.775130 32 H 2.094258 2.144530 6.876219 10.879740 1.077355 33 H 3.224549 2.146541 6.090066 12.472483 3.140075 34 H 3.485808 5.403748 1.970502 8.147482 4.730764 35 H 5.066330 5.870423 3.315025 10.915242 6.009336 36 H 7.341690 8.952955 3.340348 7.705040 8.574182 37 H 7.604026 9.498341 4.074766 5.620174 8.837447 38 H 8.823269 10.887677 5.825359 3.481972 9.999554 39 H 7.091697 9.350287 4.862270 3.484480 8.222502 40 H 5.509734 7.694796 2.492161 5.633037 6.771667 41 H 3.961294 4.908518 4.923697 10.758057 4.542996 42 H 6.478392 5.758546 8.249019 14.924079 6.355023 43 H 6.050933 5.203948 7.413688 14.634342 6.075034 44 H 3.282400 3.901275 3.764706 10.637466 4.106548 45 H 2.613191 4.194677 2.693782 8.933706 3.810653 46 H 5.622789 7.070262 2.925499 9.532115 6.709254 47 H 6.653957 7.842344 3.442646 10.483796 7.719864 48 H 5.885569 6.796034 4.133427 11.228551 6.765429 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436316 1.547783 0.000000 14 C 4.696378 2.529180 1.560433 0.000000 15 C 5.865362 3.896806 2.549785 1.529047 0.000000 16 C 5.366274 2.891889 2.504235 1.499542 2.477738 17 C 7.055568 4.643969 4.773102 3.903977 4.683667 18 C 6.702924 4.263239 4.239923 3.656831 4.326620 19 C 10.730914 8.838402 8.884829 8.882447 9.191979 20 C 7.543684 5.242803 5.251827 4.913121 5.438536 21 C 8.526993 6.306733 6.508824 6.130940 6.726410 22 C 9.481670 7.379037 7.568516 7.321342 7.830200 23 C 9.563763 7.550177 7.588021 7.508989 7.869138 24 C 8.701042 6.691057 6.546012 6.559000 6.807607 25 C 7.655376 5.490851 5.291790 5.200808 5.507413 26 C 3.285392 2.527529 1.516868 2.516051 3.004685 27 C 4.012953 3.634663 2.525448 3.555497 3.569366 28 C 4.594260 4.770253 3.793312 4.696532 4.573522 29 C 4.610223 5.105791 4.333937 5.072113 5.081781 30 C 3.982734 4.384469 3.832074 4.406079 4.702687 31 C 3.267995 3.082676 2.547075 3.133268 3.707954 32 H 3.122399 4.452602 5.121446 6.637240 7.566274 33 H 1.077265 2.825046 3.696272 4.708095 5.894006 34 H 4.693605 2.632548 1.919702 2.485204 3.015898 35 H 4.637694 2.754617 2.157689 1.089726 2.154199 36 H 7.921220 5.584552 5.822973 4.937064 5.689260 37 H 8.699834 6.482691 6.813196 6.306011 7.011209 38 H 10.306173 8.250330 8.534679 8.253748 8.806862 39 H 9.006968 7.137777 6.876264 7.026586 7.142729 40 H 7.115731 4.987047 4.558883 4.567104 4.734427 41 H 4.517757 3.892139 2.721473 3.781399 3.656758 42 H 5.433600 6.152781 5.413272 6.115518 6.038220 43 H 4.441316 5.042813 4.676274 5.094425 5.453781 44 H 2.642317 1.086435 2.182589 2.664609 4.135039 45 H 3.274049 1.087406 2.157157 2.844979 4.211322 46 H 6.178735 4.173373 2.770777 2.157402 1.088295 47 H 6.753100 4.686828 3.498804 2.163998 1.088418 48 H 5.816555 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598631 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713988 3.015914 2.496426 3.708662 1.398727 22 C 5.964504 4.393017 3.763987 2.446815 2.417087 23 C 6.305803 5.195765 4.257615 1.427237 2.791573 24 C 5.520896 4.937782 3.753298 2.446975 2.417452 25 C 4.140233 3.760638 2.478907 3.709735 1.398107 26 C 3.835226 6.192164 5.724319 10.263401 6.737373 27 C 4.829021 7.189601 6.533416 10.541568 7.367421 28 C 6.072251 8.468129 7.877778 11.884948 8.743556 29 C 6.522443 8.910949 8.509078 12.905197 9.520548 30 C 5.828073 8.133093 7.910508 12.686975 9.048362 31 C 4.498947 6.780104 6.559996 11.430309 7.715597 32 H 7.054991 8.491493 7.722533 10.091718 8.026187 33 H 5.476289 7.188372 7.020950 11.444628 8.013707 34 H 2.477795 4.222192 3.211612 7.092535 3.809383 35 H 2.117408 4.259054 4.326420 9.774868 5.691087 36 H 3.478919 1.076091 2.207046 6.598471 2.933861 37 H 4.824924 2.719831 2.721746 4.570932 2.155494 38 H 6.851604 5.051567 4.634997 2.666802 3.396735 39 H 6.157434 5.875399 4.619373 2.667673 3.397083 40 H 3.755494 4.031173 2.676362 4.581131 2.144025 41 H 4.849687 7.105758 6.273064 9.809494 6.926045 42 H 7.579713 9.970714 9.581139 13.927790 10.589092 43 H 6.472938 8.681436 8.600562 13.558822 9.809224 44 H 3.045698 4.663165 4.600443 9.538724 5.745214 45 H 2.629416 3.927519 3.453230 7.856579 4.313507 46 H 2.745255 4.784261 4.142020 8.473440 5.015587 47 H 2.699371 4.527240 4.395814 9.380046 5.560162 48 H 3.427709 5.714056 5.375582 10.150988 6.475624 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015914 9.055270 9.003815 7.891228 6.680175 27 C 8.708982 9.622364 9.375598 8.147223 7.054302 28 C 10.085916 11.003945 10.739458 9.492773 8.420467 29 C 10.820849 11.835733 11.699297 10.512286 9.362620 30 C 10.278494 11.387198 11.411159 10.322171 9.090527 31 C 8.922172 10.050158 10.129326 9.089878 7.830300 32 H 8.945927 9.509466 9.230351 8.339563 7.699726 33 H 8.979028 10.029848 10.218242 9.385270 8.257451 34 H 5.153459 6.031268 5.848693 4.709235 3.525517 35 H 6.801677 8.063666 8.378199 7.512117 6.140202 36 H 2.910887 4.235712 5.266986 5.287554 4.292792 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290055 9.091652 8.712543 7.427738 6.432345 42 H 11.895517 12.901773 12.739632 11.533211 10.403159 43 H 10.988170 12.147130 12.256042 11.217126 9.955621 44 H 6.706062 7.876874 8.209143 7.450293 6.202388 45 H 5.305815 6.352975 6.569292 5.800828 4.634867 46 H 6.365115 7.340206 7.212997 6.060426 4.840756 47 H 6.750576 7.894997 8.042812 7.080923 5.780467 48 H 7.781867 8.869196 8.853057 7.736140 6.466572 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385749 1.380328 32 H 5.149636 5.149249 5.730214 6.281055 6.275916 33 H 3.380903 4.288203 4.715971 4.429856 3.545396 34 H 3.182046 3.591196 4.972925 5.854770 5.615180 35 H 2.708618 3.937672 4.875912 4.948124 4.036925 36 H 7.235133 8.258237 9.529976 9.937617 9.111300 37 H 8.324004 9.154090 10.513245 11.133282 10.468576 38 H 10.034918 10.648851 12.031294 12.830919 12.334193 39 H 8.109391 8.183245 9.480708 10.594526 10.544401 40 H 5.853423 6.107302 7.455454 8.452910 8.277075 41 H 2.141461 1.078118 2.141906 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896230 4.194358 5.172793 5.233391 4.260439 45 H 3.444036 4.433394 5.669206 6.124979 5.452128 46 H 3.360002 3.612946 4.718058 5.485953 5.324528 47 H 3.996494 4.612448 5.524006 5.913595 5.448411 48 H 2.664218 3.039704 3.796367 4.215544 3.950408 31 32 33 34 35 31 C 0.000000 32 H 5.733504 0.000000 33 H 2.922992 4.152119 0.000000 34 H 4.416674 5.373877 5.236173 0.000000 35 H 2.802295 7.008364 4.401454 3.493622 0.000000 36 H 7.761632 9.337864 8.024387 5.258282 5.199080 37 H 9.094290 9.389658 9.049173 5.699774 6.827049 38 H 10.982683 10.326598 10.833268 7.060557 8.936080 39 H 9.384635 8.349575 9.759156 4.970018 8.039357 40 H 7.073588 7.171819 7.730684 2.701212 5.585699 41 H 3.358152 5.069564 4.986144 3.153178 4.414158 42 H 3.376682 6.966429 5.203433 6.903962 5.945640 43 H 2.129215 6.955997 3.776890 6.532769 4.528226 44 H 2.969385 5.152374 2.546138 3.532453 2.452460 45 H 4.131318 4.677432 3.708987 2.391557 3.254597 46 H 4.352972 7.437634 6.384537 2.558641 3.053945 47 H 4.501065 8.581890 6.690653 3.844829 2.509811 48 H 3.199774 7.601576 5.768419 3.657283 2.478302 36 37 38 39 40 36 H 0.000000 37 H 2.266488 0.000000 38 H 4.687849 2.450183 0.000000 39 H 6.302272 4.943056 4.290438 0.000000 40 H 4.766387 4.285163 4.942096 2.466783 0.000000 41 H 8.179008 8.846174 10.141876 7.359678 5.433481 42 H 10.992788 12.211367 13.901712 11.576813 9.474465 43 H 9.606767 11.093486 13.060348 11.493227 9.188455 44 H 5.523681 6.714036 8.682953 7.990030 5.784101 45 H 4.824697 5.494413 7.201995 6.325334 4.279373 46 H 5.801816 6.805589 8.361144 6.284895 3.967177 47 H 5.430307 6.940072 8.820092 7.494060 5.126240 48 H 6.718573 8.074001 9.858506 7.989538 5.623298 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517984 0.000000 44 H 4.653852 6.242863 4.712686 0.000000 45 H 4.477380 7.181872 6.118685 1.767529 0.000000 46 H 3.373984 6.437826 6.188005 4.650861 4.329036 47 H 4.722754 6.817265 6.074880 4.768522 4.904857 48 H 3.317557 5.104876 4.705935 4.427623 4.775497 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390042 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4043312137 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3644860653 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000041 0.000010 -0.000007 Rot= 1.000000 -0.000000 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1861. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3190 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3326. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2749 2633. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000025 0.000004315 0.000001427 2 9 0.000002412 0.000003600 0.000001643 3 9 -0.000001774 -0.000001414 -0.000000805 4 8 -0.000000888 -0.000000898 -0.000000409 5 7 0.000003968 -0.000000872 0.000000292 6 7 0.000003593 -0.000002941 -0.000000452 7 7 0.000005740 -0.000002271 0.000000192 8 7 -0.000001193 0.000000920 0.000000173 9 7 -0.000003319 -0.000006240 -0.000002780 10 6 0.000004858 -0.000003754 -0.000000197 11 6 0.000004986 -0.000000532 0.000000759 12 6 0.000002421 0.000000399 0.000000553 13 6 0.000000476 0.000000551 0.000000217 14 6 -0.000000841 0.000002532 0.000000826 15 6 -0.000002963 0.000002837 0.000000428 16 6 -0.000000764 0.000002351 0.000000729 17 6 -0.000000405 0.000002868 0.000000880 18 6 -0.000000965 0.000001147 0.000000159 19 6 -0.000002732 -0.000005169 -0.000002111 20 6 -0.000001442 -0.000000449 -0.000000363 21 6 -0.000000965 -0.000000419 -0.000000341 22 6 -0.000001410 -0.000001872 -0.000000948 23 6 -0.000002448 -0.000003443 -0.000001685 24 6 -0.000002921 -0.000003572 -0.000001717 25 6 -0.000002465 -0.000002051 -0.000001124 26 6 0.000000292 0.000000932 0.000000336 27 6 -0.000000707 -0.000000375 -0.000000328 28 6 -0.000000716 -0.000000262 -0.000000077 29 6 0.000000323 0.000001275 0.000000411 30 6 0.000001364 0.000002524 0.000001012 31 6 0.000001238 0.000002237 0.000001098 32 1 0.000005176 -0.000005139 -0.000000865 33 1 0.000005365 0.000000749 0.000001252 34 1 -0.000001006 -0.000000918 -0.000000488 35 1 -0.000000035 0.000003844 0.000001263 36 1 -0.000000141 0.000003505 0.000001185 37 1 -0.000000184 0.000000830 0.000000244 38 1 -0.000001012 -0.000001850 -0.000000791 39 1 -0.000003673 -0.000004786 -0.000002283 40 1 -0.000002861 -0.000002086 -0.000001221 41 1 -0.000001609 -0.000001478 -0.000000843 42 1 0.000000264 0.000001342 0.000000499 43 1 0.000002193 0.000003635 0.000001625 44 1 0.000003056 0.000001852 0.000001175 45 1 0.000002413 0.000000017 0.000000445 46 1 -0.000003821 0.000001512 -0.000000159 47 1 -0.000003787 0.000004042 0.000000714 48 1 -0.000003117 0.000002975 0.000000447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006240 RMS 0.000002236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000043 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= -1.00D-11 DEPred=-1.62D-11 R= 6.16D-01 Trust test= 6.16D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-3.25306680D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052725D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002412 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 -0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 -0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65389 -0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 -0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 -0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 -0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 -0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05306 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 -0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 -0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 -0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 -0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 -0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85595 0.00000 0.00000 -0.00000 -0.00000 1.85595 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12652 0.00000 0.00000 0.00000 0.00000 2.12652 A5 2.23828 -0.00000 0.00000 -0.00000 -0.00000 2.23828 A6 1.78433 -0.00000 0.00000 -0.00000 -0.00000 1.78433 A7 1.78512 -0.00000 0.00000 -0.00000 -0.00000 1.78512 A8 1.95843 -0.00000 0.00000 -0.00000 -0.00000 1.95843 A9 2.01205 0.00000 0.00000 0.00000 0.00000 2.01205 A10 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A11 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A12 1.92748 -0.00000 0.00000 -0.00000 -0.00000 1.92748 A13 2.13866 -0.00000 0.00000 -0.00000 -0.00000 2.13866 A14 2.21698 0.00000 0.00000 0.00000 0.00000 2.21698 A15 1.97194 0.00000 0.00000 0.00000 0.00000 1.97194 A16 1.87898 -0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.88470 -0.00000 0.00000 0.00000 0.00000 1.88470 A18 1.93174 0.00000 0.00000 -0.00000 -0.00000 1.93174 A19 1.89592 -0.00000 0.00000 0.00000 0.00000 1.89592 A20 1.89888 0.00000 0.00000 -0.00000 -0.00000 1.89888 A21 1.91452 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.400952D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901844 8.101460 6.704195 2 9 0 -1.704618 11.027368 3.033253 3 9 0 2.317917 9.179445 -0.077778 4 8 0 1.178727 8.316895 4.486443 5 7 0 1.080403 11.284851 4.982749 6 7 0 2.362996 11.070269 5.339845 7 7 0 2.165370 13.019810 4.214712 8 7 0 -0.479054 7.325823 6.511559 9 7 0 3.573590 4.012790 12.031508 10 6 0 2.969505 12.137802 4.858344 11 6 0 0.983826 12.443672 4.310776 12 6 0 0.046632 10.313038 5.239234 13 6 0 0.063801 9.133615 4.237086 14 6 0 -1.256565 8.316969 4.394166 15 6 0 -1.258393 7.086943 3.485862 16 6 0 -1.425894 7.893473 5.822663 17 6 0 -2.170087 7.374646 8.070922 18 6 0 -0.876434 7.028206 7.795196 19 6 0 2.818877 4.524002 11.315298 20 6 0 0.069648 6.386335 8.713029 21 6 0 -0.205998 6.278583 10.080086 22 6 0 0.689035 5.667146 10.935963 23 6 0 1.889060 5.153225 10.434092 24 6 0 2.177863 5.258788 9.071000 25 6 0 1.273032 5.869945 8.223222 26 6 0 0.190198 9.631056 2.809689 27 6 0 1.219913 9.176781 1.992219 28 6 0 1.314257 9.633884 0.690918 29 6 0 0.417204 10.536745 0.151827 30 6 0 -0.612056 11.000295 0.959356 31 6 0 -0.703510 10.541403 2.257956 32 1 0 4.029058 12.287933 4.982845 33 1 0 0.047247 12.817225 3.931593 34 1 0 1.001546 7.861349 5.326686 35 1 0 -2.084778 8.971395 4.123436 36 1 0 -2.727161 7.231277 8.980365 37 1 0 -1.121342 6.686768 10.484310 38 1 0 0.469745 5.590325 11.990848 39 1 0 3.104881 4.860976 8.684495 40 1 0 1.490025 5.946606 7.168358 41 1 0 1.939319 8.473073 2.378986 42 1 0 0.526707 10.869017 -0.869538 43 1 0 -1.338835 11.711836 0.596629 44 1 0 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6.239964 9.476328 4.995085 5.949134 18 C 2.538591 6.273379 8.764441 4.102713 5.464256 19 C 8.172339 11.460718 12.317723 7.981817 9.425102 20 C 3.975781 7.546328 9.493917 4.777149 6.239557 21 C 4.689041 8.628712 10.861278 6.112366 7.259504 22 C 6.060376 9.844510 11.674416 6.989798 8.194665 23 C 6.749591 10.109031 11.264714 6.774062 8.244265 24 C 6.283786 9.208939 9.954461 5.600754 7.364214 25 C 4.971588 7.899442 8.997286 4.467658 6.313396 26 C 5.202650 2.364317 3.615052 2.348556 2.872228 27 C 6.352000 3.614043 2.343183 2.638608 3.661515 28 C 7.502221 4.067178 1.343407 4.019806 4.604367 29 C 7.738231 3.611850 2.346847 4.929153 4.933285 30 C 6.830047 2.344243 3.602206 4.779946 4.374137 31 C 5.527661 1.356269 4.054578 3.668434 3.340592 32 H 8.278104 6.185869 6.180664 4.913243 3.114602 33 H 6.214732 2.660758 5.870642 4.673443 2.126148 34 H 4.146280 4.754665 5.716506 0.972072 3.441638 35 H 2.843360 2.357975 6.089106 3.348224 4.013585 36 H 2.443089 7.129098 10.549792 6.052260 6.849083 37 H 4.411442 8.642874 11.384184 6.627371 7.500481 38 H 6.754415 10.701766 12.725928 8.015793 9.050634 39 H 7.106551 9.648430 9.800301 5.768629 7.685545 40 H 4.913996 7.288277 7.977665 3.592749 5.782866 41 H 6.502491 4.497863 2.584180 2.245945 3.927266 42 H 8.762178 4.498407 2.586498 5.968667 5.893112 43 H 7.264996 2.557231 4.498852 5.744075 5.027233 44 H 3.697174 2.322665 6.407240 3.345403 2.051715 45 H 3.622472 3.890769 6.706718 2.571383 2.056594 46 H 4.225115 4.805215 5.411463 2.564164 5.211198 47 H 3.539536 4.577298 6.402701 3.901767 5.932277 48 H 4.648264 3.725636 4.679559 3.268535 5.181229 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844691 6.685055 0.000000 9 N 9.800607 12.008822 7.607230 0.000000 10 C 1.318834 1.356036 6.146610 10.855184 0.000000 11 C 2.201665 1.318032 5.759847 11.721619 2.082381 12 C 2.439070 3.586825 3.289165 9.912998 3.466703 13 C 3.202031 4.418100 2.955677 9.964661 4.225425 14 C 4.645018 5.818810 2.463787 10.009263 5.716108 15 C 5.693733 6.888562 3.133572 10.287202 6.728299 16 C 4.967980 6.462353 1.301272 8.865906 6.185771 17 C 6.454863 8.095333 2.300780 7.744556 7.708678 18 C 5.732445 7.613918 1.376304 6.844106 7.037352 19 C 8.875105 11.091626 6.465482 1.159261 9.984233 20 C 6.211043 8.284317 2.455643 5.378069 7.506474 21 C 7.213174 9.245007 3.729029 4.819456 8.466455 22 C 7.956910 10.070573 4.867339 3.501110 9.165554 23 C 7.822236 10.031959 5.070938 2.586498 9.002258 24 C 6.908625 9.155171 4.228780 3.502167 8.105183 25 C 6.045266 8.245301 2.849416 4.821269 7.313443 26 C 3.632365 4.166419 4.412011 11.316104 4.266768 27 C 4.012298 4.538969 5.170780 11.532299 4.476984 28 C 4.977507 4.960445 6.513292 12.857304 5.135843 29 C 5.566532 5.072349 7.180494 13.915875 5.588284 30 C 5.295707 4.731794 6.659308 13.745450 5.415127 31 C 4.379634 4.266364 5.336991 12.507545 4.775096 32 H 2.094259 2.144530 6.876233 10.879756 1.077355 33 H 3.224549 2.146541 6.090050 12.472441 3.140075 34 H 3.485811 5.403766 1.970504 8.147481 4.730777 35 H 5.066322 5.870413 3.315024 10.915241 6.009326 36 H 7.341726 8.952956 3.340348 7.705037 8.574208 37 H 7.604026 9.498303 4.074761 5.620175 8.837437 38 H 8.823266 10.887639 5.825357 3.481971 9.999543 39 H 7.091713 9.350305 4.862274 3.484481 8.222527 40 H 5.509760 7.694825 2.492167 5.633038 6.771701 41 H 3.961264 4.908544 4.923705 10.758073 4.542987 42 H 6.478341 5.758535 8.249022 14.924085 6.354975 43 H 6.050889 5.203918 7.413685 14.634332 6.074986 44 H 3.282403 3.901270 3.764681 10.637424 4.106548 45 H 2.613201 4.194675 2.693769 8.933666 3.810658 46 H 5.622782 7.070277 2.925512 9.532144 6.709257 47 H 6.653951 7.842347 3.442658 10.483824 7.719861 48 H 5.885550 6.796039 4.133435 11.228574 6.765418 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436329 1.547783 0.000000 14 C 4.696380 2.529180 1.560433 0.000000 15 C 5.865372 3.896805 2.549785 1.529047 0.000000 16 C 5.366271 2.891887 2.504235 1.499542 2.477738 17 C 7.055558 4.643969 4.773104 3.903976 4.683667 18 C 6.702911 4.263228 4.239921 3.656832 4.326627 19 C 10.730887 8.838373 8.884822 8.882449 9.192000 20 C 7.543666 5.242783 5.251823 4.913122 5.438549 21 C 8.526954 6.306703 6.508813 6.130938 6.726423 22 C 9.481630 7.379005 7.568505 7.321341 7.830217 23 C 9.563738 7.550150 7.588014 7.508991 7.869156 24 C 8.701035 6.691040 6.546011 6.559005 6.807625 25 C 7.655374 5.490838 5.291791 5.200813 5.507428 26 C 3.285410 2.527528 1.516868 2.516052 3.004687 27 C 4.012982 3.634663 2.525448 3.555498 3.569369 28 C 4.594287 4.770251 3.793312 4.696534 4.573527 29 C 4.610238 5.105789 4.333937 5.072115 5.081787 30 C 3.982737 4.384466 3.832074 4.406081 4.702692 31 C 3.267996 3.082674 2.547075 3.133268 3.707957 32 H 3.122399 4.452602 5.121440 6.637237 7.566268 33 H 1.077265 2.825045 3.696293 4.708099 5.894023 34 H 4.693620 2.632543 1.919701 2.485207 3.015902 35 H 4.637687 2.754618 2.157689 1.089726 2.154199 36 H 7.921209 5.584553 5.822976 4.937064 5.689259 37 H 8.699782 6.482656 6.813181 6.306005 7.011219 38 H 10.306122 8.250293 8.534665 8.253746 8.806878 39 H 9.006973 7.137764 6.876267 7.026594 7.142749 40 H 7.115749 4.987046 4.558891 4.567113 4.734442 41 H 4.517792 3.892140 2.721474 3.781401 3.656760 42 H 5.433614 6.152778 5.413272 6.115520 6.038227 43 H 4.441309 5.042810 4.676275 5.094426 5.453786 44 H 2.642310 1.086435 2.182589 2.664602 4.135034 45 H 3.274044 1.087406 2.157157 2.844985 4.211325 46 H 6.178751 4.173371 2.770777 2.157402 1.088295 47 H 6.753105 4.686827 3.498804 2.163998 1.088418 48 H 5.816567 4.236164 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598629 5.684847 0.000000 20 C 3.586408 2.530903 1.466113 4.218809 0.000000 21 C 4.713986 3.015914 2.496426 3.708662 1.398727 22 C 5.964502 4.393016 3.763986 2.446815 2.417087 23 C 6.305803 5.195763 4.257615 1.427237 2.791573 24 C 5.520898 4.937781 3.753298 2.446975 2.417452 25 C 4.140235 3.760637 2.478907 3.709736 1.398107 26 C 3.835227 6.192165 5.724318 10.263399 6.737372 27 C 4.829024 7.189605 6.533421 10.541577 7.367427 28 C 6.072254 8.468132 7.877782 11.884958 8.743563 29 C 6.522444 8.910949 8.509080 12.905201 9.520550 30 C 5.828073 8.133091 7.910505 12.686970 9.048358 31 C 4.498945 6.780101 6.559991 11.430301 7.715590 32 H 7.055003 8.491526 7.722558 10.091736 8.026211 33 H 5.476277 7.188343 7.020922 11.444587 8.013674 34 H 2.477799 4.222199 3.211616 7.092535 3.809386 35 H 2.117408 4.259053 4.326419 9.774867 5.691085 36 H 3.478919 1.076091 2.207046 6.598468 2.933860 37 H 4.824919 2.719832 2.721745 4.570932 2.155494 38 H 6.851601 5.051567 4.634997 2.666802 3.396735 39 H 6.157437 5.875397 4.619373 2.667673 3.397083 40 H 3.755498 4.031171 2.676362 4.581131 2.144024 41 H 4.849692 7.105765 6.273073 9.809509 6.926056 42 H 7.579714 9.970715 9.581140 13.927796 10.589095 43 H 6.472936 8.681431 8.600556 13.558813 9.809217 44 H 3.045684 4.663148 4.600417 9.538683 5.745181 45 H 2.629423 3.927530 3.453221 7.856542 4.313485 46 H 2.745256 4.784263 4.142030 8.473468 5.015605 47 H 2.699372 4.527240 4.395823 9.380073 5.560179 48 H 3.427709 5.714055 5.375588 10.151010 6.475636 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015905 9.055261 9.003812 7.891233 6.680181 27 C 8.708982 9.622366 9.375606 8.147237 7.054316 28 C 10.085916 11.003947 10.739467 9.492789 8.420483 29 C 10.820844 11.835729 11.699300 10.512297 9.362632 30 C 10.278481 11.387185 11.411154 10.322176 9.090533 31 C 8.922156 10.050142 10.129318 9.089879 7.830302 32 H 8.945941 9.509479 9.230371 8.339593 7.699759 33 H 8.978972 10.029791 10.218202 9.385253 8.257440 34 H 5.153457 6.031266 5.848693 4.709239 3.525523 35 H 6.801671 8.063660 8.378197 7.512120 6.140205 36 H 2.910888 4.235712 5.266983 5.287550 4.292788 37 H 1.080678 2.126283 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290061 9.091661 8.712557 7.427757 6.432364 42 H 11.895512 12.901770 12.739637 11.533225 10.403172 43 H 10.988153 12.147113 12.256034 11.217128 9.955624 44 H 6.706016 7.876826 8.209103 7.450264 6.202365 45 H 5.305783 6.352938 6.569257 5.800802 4.634847 46 H 6.365135 7.340229 7.213022 6.060450 4.840777 47 H 6.750596 7.895020 8.042836 7.080945 5.780485 48 H 7.781878 8.869212 8.853075 7.736159 6.466588 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380329 32 H 5.149607 5.149215 5.730163 6.280994 6.275860 33 H 3.380943 4.288257 4.716031 4.429909 3.545435 34 H 3.182048 3.591200 4.972928 5.854773 5.615182 35 H 2.708616 3.937671 4.875911 4.948122 4.036923 36 H 7.235134 8.258242 9.529979 9.937617 9.111298 37 H 8.323989 9.154084 10.513238 11.133268 10.468555 38 H 10.034906 10.648849 12.031292 12.830910 12.334175 39 H 8.109401 8.183265 9.480730 10.594544 10.544412 40 H 5.853437 6.107324 7.455477 8.452930 8.277090 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371301 2.159251 1.079847 44 H 2.896235 4.194363 5.172799 5.233398 4.260445 45 H 3.444034 4.433390 5.669201 6.124975 5.452126 46 H 3.360005 3.612951 4.718065 5.485961 5.324534 47 H 3.996496 4.612451 5.524011 5.913600 5.448416 48 H 2.664219 3.039706 3.796372 4.215551 3.950414 31 32 33 34 35 31 C 0.000000 32 H 5.733462 0.000000 33 H 2.923022 4.152120 0.000000 34 H 4.416674 5.373891 5.236189 0.000000 35 H 2.802293 7.008353 4.401448 3.493624 0.000000 36 H 7.761629 9.337903 8.024353 5.258290 5.199079 37 H 9.094268 9.389664 9.049099 5.699770 6.827038 38 H 10.982663 10.326605 10.833197 7.060553 8.936073 39 H 9.384641 8.349611 9.759154 4.970023 8.039363 40 H 7.073599 7.171861 7.730695 2.701223 5.585706 41 H 3.358152 5.069542 4.986199 3.153183 4.414158 42 H 3.376682 6.966361 5.203486 6.903965 5.945638 43 H 2.129216 6.955937 3.776916 6.532769 4.528224 44 H 2.969390 5.152375 2.546126 3.532445 2.452456 45 H 4.131318 4.677439 3.708976 2.391547 3.254606 46 H 4.352976 7.437634 6.384559 2.558646 3.053945 47 H 4.501068 8.581886 6.690661 3.844834 2.509811 48 H 3.199779 7.601558 5.768445 3.657286 2.478300 36 37 38 39 40 36 H 0.000000 37 H 2.266494 0.000000 38 H 4.687850 2.450184 0.000000 39 H 6.302267 4.943056 4.290438 0.000000 40 H 4.766382 4.285162 4.942096 2.466784 0.000000 41 H 8.179016 8.846175 10.141882 7.359702 5.433506 42 H 10.992788 12.211353 13.901704 11.576833 9.474486 43 H 9.606762 11.093460 13.060325 11.493235 9.188468 44 H 5.523666 6.713983 8.682899 7.990008 5.784090 45 H 4.824710 5.494379 7.201954 6.325310 4.279364 46 H 5.801817 6.805605 8.361168 6.284920 3.967195 47 H 5.430304 6.940090 8.820117 7.494082 5.126254 48 H 6.718572 8.074008 9.858521 7.989560 5.623315 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653857 6.242870 4.712692 0.000000 45 H 4.477375 7.181868 6.118685 1.767529 0.000000 46 H 3.373988 6.437835 6.188011 4.650856 4.329036 47 H 4.722756 6.817271 6.074886 4.768515 4.904863 48 H 3.317557 5.104883 4.705943 4.427621 4.775499 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390045 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4046927233 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3648475725 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000042 -0.000005 0.000002 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 200. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 2686 2669. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 200. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2530 469. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000056 0.000004332 0.000001535 2 9 0.000002364 0.000003489 0.000001636 3 9 -0.000001755 -0.000001441 -0.000000788 4 8 -0.000000607 -0.000001043 -0.000000548 5 7 0.000003428 -0.000001069 0.000000387 6 7 0.000003566 -0.000002777 -0.000000200 7 7 0.000005973 -0.000002308 0.000000357 8 7 -0.000001197 0.000000890 0.000000028 9 7 -0.000003202 -0.000006368 -0.000002692 10 6 0.000004891 -0.000003467 -0.000000586 11 6 0.000005109 -0.000000815 0.000000574 12 6 0.000002493 0.000000552 0.000000634 13 6 0.000000035 0.000000850 0.000000392 14 6 -0.000000755 0.000002576 0.000000605 15 6 -0.000003083 0.000002732 0.000000394 16 6 -0.000000654 0.000002463 0.000000727 17 6 -0.000000324 0.000002952 0.000000949 18 6 -0.000001038 0.000001143 0.000000261 19 6 -0.000002961 -0.000004952 -0.000002317 20 6 -0.000001504 -0.000000449 -0.000000497 21 6 -0.000000957 -0.000000388 -0.000000278 22 6 -0.000001449 -0.000001914 -0.000000861 23 6 -0.000002350 -0.000003539 -0.000001535 24 6 -0.000002917 -0.000003528 -0.000001771 25 6 -0.000002443 -0.000002039 -0.000001156 26 6 0.000000304 0.000000812 0.000000409 27 6 -0.000000770 -0.000000410 -0.000000212 28 6 -0.000000802 -0.000000071 -0.000000332 29 6 0.000000298 0.000001166 0.000000534 30 6 0.000001354 0.000002473 0.000001161 31 6 0.000001391 0.000002392 0.000000909 32 1 0.000005127 -0.000005189 -0.000000819 33 1 0.000005428 0.000000878 0.000001216 34 1 -0.000001037 -0.000000922 -0.000000502 35 1 -0.000000007 0.000003771 0.000001317 36 1 -0.000000127 0.000003469 0.000001142 37 1 -0.000000174 0.000000774 0.000000242 38 1 -0.000001018 -0.000001863 -0.000000827 39 1 -0.000003655 -0.000004793 -0.000002292 40 1 -0.000002848 -0.000002095 -0.000001208 41 1 -0.000001537 -0.000001546 -0.000000745 42 1 0.000000273 0.000001326 0.000000525 43 1 0.000002186 0.000003630 0.000001634 44 1 0.000003283 0.000001847 0.000001213 45 1 0.000002353 -0.000000033 0.000000396 46 1 -0.000003794 0.000001497 -0.000000169 47 1 -0.000003752 0.000004070 0.000000708 48 1 -0.000003084 0.000002935 0.000000448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006368 RMS 0.000002236 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 0.000000048 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= -8.19D-12 DEPred=-1.40D-11 R= 5.84D-01 Trust test= 5.84D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-4.18700438D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052724D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002686 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65389 R6 1.83695 -0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 -0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05306 R20 2.05490 -0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 -0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 -0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 -0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 -0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 -0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 -0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 -0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 -0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 -0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 -0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85595 -0.00000 0.00000 0.00000 0.00000 1.85595 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12652 -0.00000 0.00000 -0.00000 -0.00000 2.12652 A5 2.23828 0.00000 0.00000 0.00000 0.00000 2.23828 A6 1.78433 0.00000 0.00000 0.00000 0.00000 1.78433 A7 1.78512 0.00000 0.00000 -0.00000 -0.00000 1.78512 A8 1.95843 0.00000 0.00000 0.00000 0.00000 1.95843 A9 2.01205 -0.00000 0.00000 -0.00000 -0.00000 2.01205 A10 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A11 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A12 1.92748 0.00000 0.00000 0.00000 0.00000 1.92748 A13 2.13866 0.00000 0.00000 0.00000 0.00000 2.13866 A14 2.21698 -0.00000 0.00000 -0.00000 -0.00000 2.21698 A15 1.97194 -0.00000 0.00000 -0.00000 -0.00000 1.97194 A16 1.87898 0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.88470 0.00000 0.00000 -0.00000 -0.00000 1.88470 A18 1.93174 0.00000 0.00000 0.00000 0.00000 1.93174 A19 1.89592 0.00000 0.00000 -0.00000 -0.00000 1.89592 A20 1.89888 -0.00000 0.00000 0.00000 0.00000 1.89888 A21 1.91452 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-0.00000 3.13375 D102 -0.01043 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D103 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D104 3.13706 -0.00000 0.00000 0.00000 0.00000 3.13706 D105 0.02911 -0.00000 0.00000 0.00000 0.00000 0.02911 D106 -3.13400 0.00000 0.00000 0.00000 0.00000 -3.13400 D107 -3.11849 -0.00000 0.00000 -0.00000 -0.00000 -3.11849 D108 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D109 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D110 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D111 0.00276 0.00000 0.00000 -0.00000 -0.00000 0.00276 D112 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D113 -3.13831 0.00000 0.00000 -0.00000 -0.00000 -3.13831 D114 -0.00169 0.00000 0.00000 -0.00000 -0.00000 -0.00169 D115 0.00455 0.00000 0.00000 0.00000 0.00000 0.00455 D116 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D117 -0.00481 -0.00000 0.00000 -0.00000 -0.00000 -0.00481 D118 3.13355 0.00000 0.00000 0.00000 0.00000 3.13356 D119 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12212 0.00000 0.00000 0.00000 0.00000 3.12212 D122 0.00185 -0.00000 0.00000 0.00000 0.00000 0.00185 D123 -0.01631 0.00000 0.00000 0.00000 0.00000 -0.01631 D124 -3.13658 -0.00000 0.00000 -0.00000 -0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.744131D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901837 8.101487 6.704211 2 9 0 -1.704633 11.027361 3.033232 3 9 0 2.317922 9.179428 -0.077768 4 8 0 1.178726 8.316921 4.486457 5 7 0 1.080395 11.284868 4.982750 6 7 0 2.362976 11.070295 5.339896 7 7 0 2.165391 13.019800 4.214693 8 7 0 -0.479053 7.325833 6.511565 9 7 0 3.573590 4.012748 12.031482 10 6 0 2.969503 12.137812 4.858380 11 6 0 0.983843 12.443667 4.310735 12 6 0 0.046616 10.313062 5.239228 13 6 0 0.063795 9.133631 4.237091 14 6 0 -1.256566 8.316978 4.394173 15 6 0 -1.258385 7.086945 3.485877 16 6 0 -1.425892 7.893489 5.822673 17 6 0 -2.170079 7.374668 8.070935 18 6 0 -0.876430 7.028219 7.795204 19 6 0 2.818878 4.523971 11.315279 20 6 0 0.069651 6.386337 8.713030 21 6 0 -0.206000 6.278560 10.080084 22 6 0 0.689032 5.667113 10.935955 23 6 0 1.889062 5.153205 10.434080 24 6 0 2.177870 5.258793 9.070991 25 6 0 1.273040 5.869960 8.223219 26 6 0 0.190193 9.631059 2.809689 27 6 0 1.219913 9.176781 1.992227 28 6 0 1.314257 9.633870 0.690921 29 6 0 0.417200 10.536719 0.151817 30 6 0 -0.612065 11.000273 0.959339 31 6 0 -0.703519 10.541395 2.257943 32 1 0 4.029053 12.287945 4.982914 33 1 0 0.047279 12.817210 3.931510 34 1 0 1.001543 7.861374 5.326699 35 1 0 -2.084783 8.971396 4.123439 36 1 0 -2.727150 7.231303 8.980380 37 1 0 -1.121347 6.686733 10.484313 38 1 0 0.469739 5.590273 11.990837 39 1 0 3.104890 4.860991 8.684482 40 1 0 1.490036 5.946638 7.168358 41 1 0 1.939322 8.473082 2.379003 42 1 0 0.526703 10.868980 -0.869551 43 1 0 -1.338848 11.711805 0.596602 44 1 0 -0.907941 10.830812 5.206111 45 1 0 0.197105 9.919366 6.241629 46 1 0 -0.406005 6.452286 3.720486 47 1 0 -2.172322 6.512834 3.626486 48 1 0 -1.194025 7.384737 2.440869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844597 0.000000 3 F 8.625722 5.410557 0.000000 4 O 4.649284 4.215698 4.782660 0.000000 5 N 5.381033 3.409297 5.619002 3.010761 0.000000 6 N 6.196244 4.676322 5.738335 3.116388 1.348558 7 N 7.487610 4.510294 5.761679 4.812944 2.185662 8 N 2.551202 5.225146 7.394470 2.798491 4.521406 9 N 9.328920 12.571115 13.225173 9.010476 10.429974 10 C 7.360139 5.139243 5.791558 4.236084 2.076466 11 C 6.299347 3.296338 5.629741 4.135080 1.343035 12 C 3.966184 2.905772 5.891893 2.415143 1.441834 13 C 3.993366 2.857066 4.868387 1.404376 2.493452 14 C 2.844227 3.065795 5.789563 2.437040 3.823111 15 C 3.753385 3.991353 5.465165 2.907493 5.033197 16 C 1.731700 4.204739 7.105279 2.957838 4.299814 17 C 1.712212 6.239973 9.476322 4.995080 5.949128 18 C 2.538591 6.273391 8.764432 4.102710 5.464259 19 C 8.172340 11.460739 12.317701 7.981815 9.425125 20 C 3.975781 7.546343 9.493904 4.777146 6.239567 21 C 4.689042 8.628739 10.861270 6.112368 7.259528 22 C 6.060377 9.844537 11.674404 6.989800 8.194692 23 C 6.749592 10.109050 11.264694 6.774060 8.244285 24 C 6.283787 9.208949 9.954435 5.600749 7.364221 25 C 4.971588 7.899448 8.997263 4.467651 6.313397 26 C 5.202648 2.364317 3.615052 2.348555 2.872235 27 C 6.351998 3.614043 2.343183 2.638606 3.661519 28 C 7.502220 4.067178 1.343407 4.019803 4.604376 29 C 7.738231 3.611850 2.346847 4.929151 4.933301 30 C 6.830049 2.344242 3.602206 4.779944 4.374157 31 C 5.527662 1.356269 4.054578 3.668433 3.340609 32 H 8.278075 6.185910 6.180724 4.913233 3.114602 33 H 6.214757 2.660762 5.870569 4.673408 2.126149 34 H 4.146272 4.754667 5.716501 0.972072 3.441631 35 H 2.843362 2.357977 6.089107 3.348225 4.013591 36 H 2.443089 7.129107 10.549786 6.052254 6.849075 37 H 4.411444 8.642909 11.384184 6.627377 7.500514 38 H 6.754416 10.701799 12.725920 8.015797 9.050669 39 H 7.106550 9.648433 9.800268 5.768620 7.685545 40 H 4.913996 7.288273 7.977635 3.592735 5.782852 41 H 6.502486 4.497862 2.584180 2.245941 3.927262 42 H 8.762179 4.498407 2.586498 5.968665 5.893129 43 H 7.264999 2.557231 4.498852 5.744074 5.027256 44 H 3.697180 2.322660 6.407233 3.345404 2.051715 45 H 3.622445 3.890767 6.706724 2.571388 2.056593 46 H 4.225121 4.805212 5.411453 2.564167 5.211194 47 H 3.539548 4.577296 6.402695 3.901769 5.932278 48 H 4.648272 3.725631 4.679554 3.268539 5.181232 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844681 6.685056 0.000000 9 N 9.800606 12.008838 7.607229 0.000000 10 C 1.318834 1.356036 6.146601 10.855181 0.000000 11 C 2.201665 1.318032 5.759856 11.721651 2.082380 12 C 2.439069 3.586825 3.289180 9.913032 3.466702 13 C 3.202044 4.418090 2.955681 9.964669 4.225428 14 C 4.645022 5.818809 2.463786 10.009260 5.716111 15 C 5.693744 6.888555 3.133562 10.287178 6.728303 16 C 4.967967 6.462352 1.301272 8.865905 6.185761 17 C 6.454829 8.095333 2.300780 7.744557 7.708654 18 C 5.732423 7.613921 1.376304 6.844106 7.037335 19 C 8.875101 11.091640 6.465481 1.159261 9.984228 20 C 6.211026 8.284323 2.455643 5.378069 7.506460 21 C 7.213165 9.245033 3.729031 4.819456 8.466454 22 C 7.956905 10.070601 4.867340 3.501111 9.165555 23 C 7.822229 10.031971 5.070937 2.586498 9.002250 24 C 6.908610 9.155164 4.228777 3.502167 8.105163 25 C 6.045246 8.245289 2.849413 4.821269 7.313419 26 C 3.632401 4.166415 4.412012 11.316106 4.266792 27 C 4.012341 4.538952 5.170774 11.532288 4.477009 28 C 4.977560 4.960436 6.513286 12.857291 5.135882 29 C 5.566589 5.072359 7.180491 13.915869 5.588335 30 C 5.295758 4.731816 6.659310 13.745456 5.415178 31 C 4.379676 4.266381 5.336995 12.507555 4.775135 32 H 2.094258 2.144530 6.876216 10.879735 1.077355 33 H 3.224549 2.146541 6.090068 12.472488 3.140075 34 H 3.485807 5.403745 1.970501 8.147481 4.730762 35 H 5.066331 5.870425 3.315025 10.915243 6.009337 36 H 7.341687 8.952957 3.340348 7.705040 8.574181 37 H 7.604022 9.498343 4.074766 5.620175 8.837445 38 H 8.823265 10.887678 5.825359 3.481972 9.999552 39 H 7.091696 9.350286 4.862270 3.484480 8.222500 40 H 5.509733 7.694794 2.492161 5.633037 6.771665 41 H 3.961298 4.908514 4.923696 10.758055 4.542998 42 H 6.478400 5.758548 8.249019 14.924077 6.355030 43 H 6.050940 5.203953 7.413689 14.634343 6.075041 44 H 3.282400 3.901275 3.764709 10.637472 4.106548 45 H 2.613189 4.194677 2.693783 8.933710 3.810652 46 H 5.622789 7.070259 2.925498 9.532112 6.709252 47 H 6.653958 7.842343 3.442645 10.483792 7.719864 48 H 5.885572 6.796034 4.133427 11.228549 6.765431 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436314 1.547783 0.000000 14 C 4.696377 2.529180 1.560432 0.000000 15 C 5.865360 3.896806 2.549785 1.529047 0.000000 16 C 5.366275 2.891890 2.504235 1.499542 2.477738 17 C 7.055571 4.643971 4.773102 3.903977 4.683666 18 C 6.702926 4.263241 4.239924 3.656831 4.326619 19 C 10.730917 8.838405 8.884830 8.882446 9.191977 20 C 7.543686 5.242805 5.251828 4.913121 5.438535 21 C 8.526996 6.306735 6.508824 6.130940 6.726408 22 C 9.481673 7.379040 7.568517 7.321342 7.830199 23 C 9.563765 7.550180 7.588021 7.508989 7.869135 24 C 8.701043 6.691060 6.546012 6.558999 6.807604 25 C 7.655377 5.490854 5.291790 5.200807 5.507410 26 C 3.285390 2.527529 1.516868 2.516051 3.004684 27 C 4.012949 3.634663 2.525448 3.555497 3.569365 28 C 4.594256 4.770253 3.793312 4.696532 4.573521 29 C 4.610221 5.105791 4.333937 5.072113 5.081779 30 C 3.982734 4.384469 3.832074 4.406079 4.702686 31 C 3.267994 3.082677 2.547075 3.133268 3.707953 32 H 3.122398 4.452602 5.121447 6.637240 7.566275 33 H 1.077265 2.825046 3.696269 4.708095 5.894004 34 H 4.693603 2.632548 1.919702 2.485204 3.015898 35 H 4.637695 2.754617 2.157689 1.089726 2.154199 36 H 7.921225 5.584554 5.822973 4.937064 5.689259 37 H 8.699838 6.482693 6.813197 6.306012 7.011208 38 H 10.306177 8.250333 8.534680 8.253748 8.806860 39 H 9.006968 7.137780 6.876264 7.026585 7.142726 40 H 7.115731 4.987049 4.558883 4.567104 4.734425 41 H 4.517751 3.892139 2.721473 3.781399 3.656758 42 H 5.433598 6.152781 5.413272 6.115518 6.038219 43 H 4.441318 5.042813 4.676275 5.094425 5.453780 44 H 2.642318 1.086435 2.182589 2.664610 4.135040 45 H 3.274050 1.087406 2.157156 2.844978 4.211321 46 H 6.178732 4.173372 2.770777 2.157402 1.088295 47 H 6.753100 4.686828 3.498804 2.163998 1.088418 48 H 5.816553 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598631 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713988 3.015914 2.496426 3.708662 1.398727 22 C 5.964504 4.393017 3.763987 2.446815 2.417087 23 C 6.305803 5.195765 4.257615 1.427237 2.791573 24 C 5.520896 4.937782 3.753298 2.446975 2.417452 25 C 4.140232 3.760638 2.478907 3.709735 1.398107 26 C 3.835226 6.192165 5.724319 10.263401 6.737373 27 C 4.829021 7.189600 6.533415 10.541567 7.367420 28 C 6.072250 8.468129 7.877777 11.884946 8.743555 29 C 6.522443 8.910949 8.509078 12.905196 9.520548 30 C 5.828073 8.133094 7.910509 12.686975 9.048363 31 C 4.498947 6.780105 6.559997 11.430310 7.715597 32 H 7.054989 8.491490 7.722529 10.091713 8.026183 33 H 5.476291 7.188378 7.020954 11.444633 8.013712 34 H 2.477794 4.222192 3.211611 7.092535 3.809383 35 H 2.117408 4.259055 4.326421 9.774868 5.691087 36 H 3.478919 1.076091 2.207046 6.598471 2.933861 37 H 4.824924 2.719831 2.721746 4.570932 2.155494 38 H 6.851604 5.051567 4.634997 2.666802 3.396735 39 H 6.157434 5.875399 4.619373 2.667673 3.397083 40 H 3.755494 4.031173 2.676362 4.581131 2.144025 41 H 4.849686 7.105757 6.273063 9.809491 6.926043 42 H 7.579713 9.970715 9.581138 13.927789 10.589091 43 H 6.472938 8.681437 8.600562 13.558823 9.809225 44 H 3.045701 4.663169 4.600447 9.538730 5.745218 45 H 2.629415 3.927519 3.453231 7.856584 4.313510 46 H 2.745255 4.784261 4.142019 8.473437 5.015585 47 H 2.699370 4.527239 4.395812 9.380042 5.560160 48 H 3.427709 5.714055 5.375581 10.150986 6.475622 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404398 1.382375 0.000000 26 C 8.015914 9.055270 9.003815 7.891228 6.680175 27 C 8.708981 9.622363 9.375596 8.147221 7.054300 28 C 10.085915 11.003944 10.739456 9.492771 8.420465 29 C 10.820849 11.835733 11.699296 10.512284 9.362619 30 C 10.278495 11.387199 11.411159 10.322171 9.090527 31 C 8.922173 10.050159 10.129327 9.089879 7.830300 32 H 8.945922 9.509461 9.230346 8.339558 7.699722 33 H 8.979035 10.029854 10.218246 9.385273 8.257454 34 H 5.153458 6.031268 5.848693 4.709235 3.525517 35 H 6.801678 8.063666 8.378199 7.512117 6.140202 36 H 2.910887 4.235712 5.266986 5.287554 4.292792 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150517 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290053 9.091650 8.712541 7.427735 6.432343 42 H 11.895517 12.901773 12.739631 11.533210 10.403158 43 H 10.988172 12.147132 12.256043 11.217127 9.955621 44 H 6.706067 7.876879 8.209148 7.450297 6.202393 45 H 5.305818 6.352979 6.569296 5.800833 4.634870 46 H 6.365113 7.340203 7.212994 6.060423 4.840754 47 H 6.750573 7.894994 8.042808 7.080919 5.780463 48 H 7.781866 8.869195 8.853055 7.736138 6.466570 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385749 1.380328 32 H 5.149640 5.149254 5.730222 6.281065 6.275925 33 H 3.380897 4.288195 4.715963 4.429848 3.545391 34 H 3.182046 3.591196 4.972924 5.854770 5.615180 35 H 2.708618 3.937672 4.875913 4.948124 4.036925 36 H 7.235134 8.258237 9.529976 9.937617 9.111302 37 H 8.324004 9.154090 10.513244 11.133283 10.468577 38 H 10.034919 10.648850 12.031293 12.830919 12.334194 39 H 8.109390 8.183243 9.480705 10.594524 10.544400 40 H 5.853422 6.107300 7.455452 8.452908 8.277074 41 H 2.141461 1.078118 2.141906 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896230 4.194357 5.172792 5.233390 4.260438 45 H 3.444036 4.433395 5.669206 6.124979 5.452128 46 H 3.360001 3.612944 4.718056 5.485951 5.324526 47 H 3.996494 4.612447 5.524005 5.913594 5.448410 48 H 2.664218 3.039704 3.796367 4.215543 3.950406 31 32 33 34 35 31 C 0.000000 32 H 5.733510 0.000000 33 H 2.922988 4.152119 0.000000 34 H 4.416674 5.373875 5.236171 0.000000 35 H 2.802295 7.008365 4.401455 3.493622 0.000000 36 H 7.761633 9.337861 8.024395 5.258282 5.199081 37 H 9.094292 9.389653 9.049180 5.699774 6.827050 38 H 10.982685 10.326593 10.833275 7.060556 8.936081 39 H 9.384635 8.349571 9.759158 4.970018 8.039357 40 H 7.073587 7.171816 7.730685 2.701212 5.585698 41 H 3.358152 5.069567 4.986136 3.153177 4.414158 42 H 3.376682 6.966439 5.203426 6.903962 5.945640 43 H 2.129215 6.956007 3.776887 6.532769 4.528226 44 H 2.969384 5.152374 2.546140 3.532455 2.452461 45 H 4.131318 4.677430 3.708989 2.391558 3.254595 46 H 4.352971 7.437633 6.384533 2.558641 3.053945 47 H 4.501065 8.581891 6.690652 3.844828 2.509811 48 H 3.199773 7.601578 5.768415 3.657283 2.478302 36 37 38 39 40 36 H 0.000000 37 H 2.266489 0.000000 38 H 4.687849 2.450183 0.000000 39 H 6.302272 4.943056 4.290438 0.000000 40 H 4.766387 4.285163 4.942096 2.466783 0.000000 41 H 8.179007 8.846173 10.141874 7.359675 5.433478 42 H 10.992789 12.211367 13.901712 11.576810 9.474462 43 H 9.606769 11.093488 13.060350 11.493227 9.188455 44 H 5.523685 6.714041 8.682959 7.990034 5.784104 45 H 4.824698 5.494415 7.201998 6.325338 4.279376 46 H 5.801815 6.805588 8.361142 6.284892 3.967174 47 H 5.430305 6.940070 8.820090 7.494056 5.126236 48 H 6.718573 8.074000 9.858504 7.989535 5.623296 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517984 0.000000 44 H 4.653852 6.242863 4.712685 0.000000 45 H 4.477380 7.181872 6.118686 1.767529 0.000000 46 H 3.373982 6.437824 6.188004 4.650862 4.329035 47 H 4.722753 6.817264 6.074880 4.768523 4.904856 48 H 3.317558 5.104874 4.705934 4.427623 4.775496 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390042 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4042654598 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3644203125 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000045 0.000006 -0.000003 Rot= 1.000000 -0.000000 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 830. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3463 23. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 588. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2038 1010. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000045 0.000004306 0.000001401 2 9 0.000002434 0.000003592 0.000001630 3 9 -0.000001768 -0.000001412 -0.000000811 4 8 -0.000000952 -0.000000863 -0.000000371 5 7 0.000004038 -0.000000789 0.000000272 6 7 0.000003653 -0.000002994 -0.000000487 7 7 0.000005647 -0.000002314 0.000000128 8 7 -0.000001229 0.000000886 0.000000207 9 7 -0.000003301 -0.000006251 -0.000002763 10 6 0.000004843 -0.000003782 -0.000000104 11 6 0.000004983 -0.000000404 0.000000791 12 6 0.000002395 0.000000357 0.000000563 13 6 0.000000552 0.000000530 0.000000181 14 6 -0.000000879 0.000002516 0.000000839 15 6 -0.000002946 0.000002828 0.000000423 16 6 -0.000000783 0.000002386 0.000000658 17 6 -0.000000375 0.000002863 0.000000914 18 6 -0.000000953 0.000001135 0.000000149 19 6 -0.000002745 -0.000005159 -0.000002118 20 6 -0.000001456 -0.000000442 -0.000000336 21 6 -0.000000956 -0.000000409 -0.000000373 22 6 -0.000001410 -0.000001877 -0.000000932 23 6 -0.000002460 -0.000003434 -0.000001715 24 6 -0.000002905 -0.000003589 -0.000001719 25 6 -0.000002486 -0.000002051 -0.000001097 26 6 0.000000281 0.000000961 0.000000290 27 6 -0.000000726 -0.000000356 -0.000000340 28 6 -0.000000677 -0.000000307 -0.000000042 29 6 0.000000291 0.000001304 0.000000412 30 6 0.000001354 0.000002528 0.000001006 31 6 0.000001247 0.000002210 0.000001128 32 1 0.000005184 -0.000005140 -0.000000867 33 1 0.000005373 0.000000708 0.000001255 34 1 -0.000000991 -0.000000922 -0.000000478 35 1 -0.000000020 0.000003843 0.000001267 36 1 -0.000000141 0.000003511 0.000001186 37 1 -0.000000178 0.000000835 0.000000247 38 1 -0.000001005 -0.000001847 -0.000000791 39 1 -0.000003682 -0.000004785 -0.000002273 40 1 -0.000002859 -0.000002087 -0.000001227 41 1 -0.000001619 -0.000001471 -0.000000851 42 1 0.000000264 0.000001350 0.000000483 43 1 0.000002195 0.000003637 0.000001623 44 1 0.000003066 0.000001834 0.000001169 45 1 0.000002407 0.000000033 0.000000458 46 1 -0.000003833 0.000001511 -0.000000162 47 1 -0.000003796 0.000004037 0.000000714 48 1 -0.000003123 0.000002983 0.000000463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006251 RMS 0.000002236 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 0.000000056 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= 3.41D-11 DEPred=-1.74D-11 R=-1.96D+00 Trust test=-1.96D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-5.57732201D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052725D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003041 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 -0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 -0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 -0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65389 -0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 -0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 -0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 -0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 -0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05306 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 -0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 -0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 -0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 -0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85595 0.00000 0.00000 -0.00000 -0.00000 1.85595 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12652 0.00000 0.00000 0.00000 0.00000 2.12652 A5 2.23828 -0.00000 0.00000 -0.00000 -0.00000 2.23828 A6 1.78433 -0.00000 0.00000 -0.00000 -0.00000 1.78433 A7 1.78512 -0.00000 0.00000 0.00000 0.00000 1.78512 A8 1.95843 -0.00000 0.00000 -0.00000 -0.00000 1.95843 A9 2.01205 0.00000 0.00000 0.00000 0.00000 2.01205 A10 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A11 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A12 1.92748 -0.00000 0.00000 -0.00000 -0.00000 1.92748 A13 2.13866 -0.00000 0.00000 -0.00000 -0.00000 2.13866 A14 2.21698 0.00000 0.00000 0.00000 0.00000 2.21698 A15 1.97194 0.00000 0.00000 0.00000 0.00000 1.97194 A16 1.87898 -0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.88470 -0.00000 0.00000 0.00000 0.00000 1.88470 A18 1.93174 -0.00000 0.00000 -0.00000 -0.00000 1.93174 A19 1.89592 -0.00000 0.00000 0.00000 0.00000 1.89592 A20 1.89888 0.00000 0.00000 -0.00000 -0.00000 1.89888 A21 1.91452 -0.00000 0.00000 0.00000 0.00000 1.91452 A22 1.92787 0.00000 0.00000 -0.00000 -0.00000 1.92787 A23 1.86674 0.00000 0.00000 0.00000 0.00000 1.86674 A24 1.90099 -0.00000 0.00000 -0.00000 -0.00000 1.90099 A25 1.93940 0.00000 0.00000 -0.00000 -0.00000 1.93940 A26 1.91438 0.00000 0.00000 0.00000 0.00000 1.91438 A27 1.94144 -0.00000 0.00000 -0.00000 -0.00000 1.94144 A28 1.91691 -0.00000 0.00000 0.00000 0.00000 1.91691 A29 1.87947 0.00000 0.00000 -0.00000 -0.00000 1.87947 A30 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A31 1.91199 -0.00000 0.00000 -0.00000 -0.00000 1.91199 A32 1.89700 -0.00000 0.00000 -0.00000 -0.00000 1.89700 A33 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A34 1.92685 0.00000 0.00000 0.00000 0.00000 1.92685 A35 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A36 1.89886 -0.00000 0.00000 -0.00000 -0.00000 1.89886 A37 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A38 1.89439 0.00000 0.00000 -0.00000 -0.00000 1.89439 A39 1.98566 -0.00000 0.00000 0.00000 0.00000 1.98566 A40 2.14989 -0.00000 0.00000 -0.00000 -0.00000 2.14988 A41 2.14761 0.00000 0.00000 0.00000 0.00000 2.14761 A42 1.92937 0.00000 0.00000 -0.00000 -0.00000 1.92937 A43 2.10588 -0.00000 0.00000 0.00000 0.00000 2.10589 A44 2.24780 0.00000 0.00000 -0.00000 -0.00000 2.24779 A45 1.98937 -0.00000 0.00000 0.00000 0.00000 1.98937 A46 2.08545 0.00000 0.00000 0.00000 0.00000 2.08545 A47 2.20833 -0.00000 0.00000 -0.00000 -0.00000 2.20833 A48 2.11579 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A49 2.09186 0.00000 0.00000 0.00000 0.00000 2.09186 A50 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 A51 2.10838 0.00000 0.00000 -0.00000 -0.00000 2.10838 A52 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A53 2.07639 0.00000 0.00000 0.00000 0.00000 2.07639 A54 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A55 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A56 2.09266 -0.00000 0.00000 -0.00000 -0.00000 2.09266 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A59 2.09396 -0.00000 0.00000 0.00000 0.00000 2.09396 A60 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A61 2.09272 0.00000 0.00000 -0.00000 -0.00000 2.09272 A62 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A63 2.10810 0.00000 0.00000 -0.00000 -0.00000 2.10810 A64 2.08179 -0.00000 0.00000 -0.00000 -0.00000 2.08179 A65 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A66 2.10319 0.00000 0.00000 0.00000 0.00000 2.10319 A67 2.13501 0.00000 0.00000 -0.00000 -0.00000 2.13501 A68 2.04497 -0.00000 0.00000 -0.00000 -0.00000 2.04497 A69 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A70 2.09013 0.00000 0.00000 0.00000 0.00000 2.09013 A71 2.10361 -0.00000 0.00000 -0.00000 -0.00000 2.10361 A72 2.06888 0.00000 0.00000 0.00000 0.00000 2.06888 A73 2.07449 -0.00000 0.00000 -0.00000 -0.00000 2.07449 A74 2.13982 0.00000 0.00000 0.00000 0.00000 2.13982 A75 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 A76 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A77 2.12099 0.00000 0.00000 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3.13754 D85 0.00464 -0.00000 0.00000 -0.00000 -0.00000 0.00464 D86 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D87 -3.12283 0.00000 0.00000 0.00000 0.00000 -3.12283 D88 0.01132 0.00000 0.00000 0.00000 0.00000 0.01132 D89 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D90 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D91 0.00420 0.00000 0.00000 0.00000 0.00000 0.00420 D92 -3.13501 0.00000 0.00000 0.00000 0.00000 -3.13501 D93 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D94 0.00294 0.00000 0.00000 0.00000 0.00000 0.00294 D95 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D96 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D97 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D98 -3.13377 -0.00000 0.00000 -0.00000 -0.00000 -3.13377 D99 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D100 0.00534 0.00000 0.00000 -0.00000 -0.00000 0.00534 D101 3.13375 0.00000 0.00000 0.00000 0.00000 3.13375 D102 -0.01043 0.00000 0.00000 0.00000 0.00000 -0.01042 D103 -0.00195 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-0.00000 0.00000 -0.00000 -0.00000 3.12212 D122 0.00185 0.00000 0.00000 -0.00000 -0.00000 0.00185 D123 -0.01631 -0.00000 0.00000 -0.00000 -0.00000 -0.01631 D124 -3.13658 0.00000 0.00000 0.00000 0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.235277D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901842 8.101463 6.704195 2 9 0 -1.704618 11.027366 3.033253 3 9 0 2.317921 9.179449 -0.077777 4 8 0 1.178728 8.316894 4.486443 5 7 0 1.080400 11.284852 4.982749 6 7 0 2.362994 11.070271 5.339841 7 7 0 2.165362 13.019815 4.214714 8 7 0 -0.479053 7.325820 6.511558 9 7 0 3.573588 4.012786 12.031508 10 6 0 2.969500 12.137807 4.858342 11 6 0 0.983819 12.443675 4.310780 12 6 0 0.046632 10.313036 5.239234 13 6 0 0.063802 9.133613 4.237086 14 6 0 -1.256564 8.316967 4.394165 15 6 0 -1.258390 7.086940 3.485861 16 6 0 -1.425893 7.893472 5.822662 17 6 0 -2.170085 7.374649 8.070923 18 6 0 -0.876433 7.028207 7.795196 19 6 0 2.818875 4.523999 11.315298 20 6 0 0.069648 6.386334 8.713029 21 6 0 -0.205993 6.278593 10.080088 22 6 0 0.689040 5.667156 10.935965 23 6 0 1.889059 5.153223 10.434092 24 6 0 2.177857 5.258775 9.070997 25 6 0 1.273027 5.869933 8.223219 26 6 0 0.190200 9.631056 2.809689 27 6 0 1.219916 9.176782 1.992219 28 6 0 1.314260 9.633886 0.690919 29 6 0 0.417207 10.536747 0.151828 30 6 0 -0.612055 11.000295 0.959357 31 6 0 -0.703509 10.541402 2.257956 32 1 0 4.029053 12.287940 4.982842 33 1 0 0.047239 12.817226 3.931600 34 1 0 1.001548 7.861348 5.326686 35 1 0 -2.084777 8.971392 4.123434 36 1 0 -2.727158 7.231282 8.980366 37 1 0 -1.121331 6.686789 10.484313 38 1 0 0.469755 5.590344 11.990851 39 1 0 3.104870 4.860954 8.684491 40 1 0 1.490015 5.946585 7.168354 41 1 0 1.939322 8.473075 2.378986 42 1 0 0.526710 10.869020 -0.869537 43 1 0 -1.338834 11.711836 0.596630 44 1 0 -0.907929 10.830781 5.206135 45 1 0 0.197136 9.919332 6.241630 46 1 0 -0.406015 6.452274 3.720466 47 1 0 -2.172331 6.512834 3.626465 48 1 0 -1.194029 7.384739 2.440855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844591 0.000000 3 F 8.625724 5.410557 0.000000 4 O 4.649288 4.215697 4.782663 0.000000 5 N 5.381039 3.409275 5.618995 3.010774 0.000000 6 N 6.196271 4.676287 5.738277 3.116386 1.348558 7 N 7.487606 4.510260 5.761697 4.812977 2.185662 8 N 2.551202 5.225136 7.394480 2.798492 4.521402 9 N 9.328919 12.571093 13.225198 9.010477 10.429953 10 C 7.360156 5.139203 5.791519 4.236100 2.076466 11 C 6.299333 3.296316 5.629780 4.135114 1.343035 12 C 3.966189 2.905770 5.891891 2.415144 1.441834 13 C 3.993370 2.857066 4.868387 1.404375 2.493453 14 C 2.844226 3.065794 5.789566 2.437039 3.823110 15 C 3.753379 3.991357 5.465173 2.907490 5.033197 16 C 1.731700 4.204733 7.105284 2.957840 4.299815 17 C 1.712212 6.239961 9.476329 4.995084 5.949130 18 C 2.538590 6.273377 8.764442 4.102712 5.464254 19 C 8.172339 11.460718 12.317724 7.981817 9.425105 20 C 3.975781 7.546327 9.493918 4.777148 6.239557 21 C 4.689041 8.628707 10.861276 6.112363 7.259496 22 C 6.060376 9.844506 11.674415 6.989795 8.194659 23 C 6.749591 10.109030 11.264715 6.774062 8.244267 24 C 6.283786 9.208942 9.954465 5.600758 7.364224 25 C 4.971588 7.899445 8.997290 4.467662 6.313406 26 C 5.202648 2.364317 3.615052 2.348556 2.872227 27 C 6.352000 3.614043 2.343183 2.638609 3.661515 28 C 7.502221 4.067178 1.343407 4.019806 4.604366 29 C 7.738230 3.611850 2.346847 4.929153 4.933284 30 C 6.830045 2.344243 3.602206 4.779946 4.374135 31 C 5.527658 1.356269 4.054578 3.668434 3.340590 32 H 8.278101 6.185865 6.180659 4.913244 3.114602 33 H 6.214723 2.660757 5.870649 4.673447 2.126148 34 H 4.146279 4.754665 5.716507 0.972072 3.441640 35 H 2.843360 2.357975 6.089106 3.348224 4.013584 36 H 2.443089 7.129095 10.549793 6.052259 6.849077 37 H 4.411442 8.642866 11.384180 6.627365 7.500467 38 H 6.754415 10.701760 12.725925 8.015788 9.050624 39 H 7.106550 9.648435 9.800307 5.768635 7.685560 40 H 4.913995 7.288283 7.977672 3.592758 5.782883 41 H 6.502491 4.497863 2.584180 2.245945 3.927266 42 H 8.762177 4.498407 2.586498 5.968668 5.893110 43 H 7.264994 2.557231 4.498852 5.744075 5.027231 44 H 3.697167 2.322665 6.407240 3.345403 2.051715 45 H 3.622468 3.890770 6.706717 2.571383 2.056594 46 H 4.225117 4.805216 5.411466 2.564164 5.211199 47 H 3.539540 4.577297 6.402703 3.901767 5.932277 48 H 4.648267 3.725637 4.679560 3.268535 5.181229 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844694 6.685057 0.000000 9 N 9.800614 12.008827 7.607230 0.000000 10 C 1.318834 1.356036 6.146613 10.855192 0.000000 11 C 2.201666 1.318032 5.759848 11.721622 2.082381 12 C 2.439070 3.586825 3.289165 9.912999 3.466703 13 C 3.202030 4.418101 2.955677 9.964661 4.225425 14 C 4.645017 5.818810 2.463787 10.009263 5.716108 15 C 5.693733 6.888563 3.133571 10.287201 6.728299 16 C 4.967981 6.462352 1.301272 8.865906 6.185772 17 C 6.454861 8.095328 2.300780 7.744555 7.708675 18 C 5.732446 7.613917 1.376304 6.844106 7.037352 19 C 8.875111 11.091631 6.465482 1.159261 9.984240 20 C 6.211046 8.284317 2.455643 5.378069 7.506476 21 C 7.213169 9.244998 3.729028 4.819456 8.466449 22 C 7.956907 10.070567 4.867338 3.501111 9.165550 23 C 7.822242 10.031963 5.070938 2.586498 9.002264 24 C 6.908639 9.155184 4.228780 3.502167 8.105199 25 C 6.045280 8.245313 2.849417 4.821269 7.313457 26 C 3.632361 4.166419 4.412012 11.316104 4.266766 27 C 4.012294 4.538970 5.170781 11.532300 4.476982 28 C 4.977502 4.960445 6.513292 12.857305 5.135840 29 C 5.566527 5.072348 7.180494 13.915876 5.588279 30 C 5.295702 4.731791 6.659309 13.745451 5.415122 31 C 4.379630 4.266362 5.336991 12.507545 4.775092 32 H 2.094259 2.144530 6.876236 10.879766 1.077355 33 H 3.224549 2.146541 6.090049 12.472442 3.140075 34 H 3.485813 5.403769 1.970505 8.147481 4.730780 35 H 5.066321 5.870412 3.315025 10.915241 6.009325 36 H 7.341723 8.952949 3.340348 7.705036 8.574204 37 H 7.604014 9.498286 4.074760 5.620175 8.837423 38 H 8.823258 10.887627 5.825356 3.481971 9.999534 39 H 7.091733 9.350326 4.862274 3.484481 8.222550 40 H 5.509783 7.694846 2.492168 5.633038 6.771725 41 H 3.961261 4.908547 4.923706 10.758075 4.542987 42 H 6.478335 5.758533 8.249023 14.924086 6.354970 43 H 6.050884 5.203915 7.413685 14.634333 6.074980 44 H 3.282404 3.901269 3.764679 10.637423 4.106548 45 H 2.613202 4.194674 2.693770 8.933666 3.810658 46 H 5.622783 7.070280 2.925511 9.532143 6.709258 47 H 6.653951 7.842347 3.442658 10.483824 7.719861 48 H 5.885548 6.796040 4.133435 11.228573 6.765417 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436331 1.547783 0.000000 14 C 4.696380 2.529180 1.560433 0.000000 15 C 5.865373 3.896805 2.549785 1.529047 0.000000 16 C 5.366269 2.891886 2.504235 1.499542 2.477739 17 C 7.055551 4.643965 4.773103 3.903977 4.683669 18 C 6.702909 4.263225 4.239920 3.656831 4.326628 19 C 10.730889 8.838373 8.884822 8.882449 9.191999 20 C 7.543665 5.242782 5.251822 4.913122 5.438549 21 C 8.526945 6.306695 6.508809 6.130937 6.726424 22 C 9.481623 7.378999 7.568502 7.321340 7.830218 23 C 9.563739 7.550149 7.588014 7.508991 7.869155 24 C 8.701045 6.691045 6.546014 6.559005 6.807623 25 C 7.655384 5.490844 5.291795 5.200814 5.507426 26 C 3.285412 2.527528 1.516868 2.516052 3.004688 27 C 4.012985 3.634663 2.525448 3.555499 3.569370 28 C 4.594289 4.770251 3.793312 4.696535 4.573529 29 C 4.610239 5.105788 4.333938 5.072115 5.081788 30 C 3.982737 4.384466 3.832074 4.406081 4.702693 31 C 3.267996 3.082674 2.547075 3.133268 3.707958 32 H 3.122399 4.452602 5.121439 6.637237 7.566268 33 H 1.077265 2.825044 3.696295 4.708099 5.894024 34 H 4.693623 2.632543 1.919701 2.485207 3.015902 35 H 4.637686 2.754618 2.157690 1.089726 2.154199 36 H 7.921201 5.584548 5.822974 4.937064 5.689261 37 H 8.699765 6.482643 6.813174 6.306003 7.011222 38 H 10.306110 8.250284 8.534660 8.253744 8.806880 39 H 9.006990 7.137774 6.876272 7.026595 7.142745 40 H 7.115767 4.987058 4.558899 4.567114 4.734437 41 H 4.517796 3.892140 2.721474 3.781402 3.656762 42 H 5.433615 6.152778 5.413272 6.115521 6.038228 43 H 4.441308 5.042810 4.676275 5.094426 5.453787 44 H 2.642310 1.086435 2.182589 2.664601 4.135034 45 H 3.274043 1.087406 2.157157 2.844986 4.211325 46 H 6.178754 4.173371 2.770777 2.157402 1.088295 47 H 6.753106 4.686827 3.498804 2.163998 1.088418 48 H 5.816569 4.236164 2.804844 2.165266 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598629 5.684847 0.000000 20 C 3.586408 2.530903 1.466113 4.218809 0.000000 21 C 4.713985 3.015914 2.496425 3.708662 1.398726 22 C 5.964502 4.393016 3.763986 2.446815 2.417086 23 C 6.305803 5.195763 4.257615 1.427237 2.791573 24 C 5.520898 4.937780 3.753298 2.446975 2.417452 25 C 4.140235 3.760636 2.478907 3.709736 1.398107 26 C 3.835227 6.192164 5.724318 10.263399 6.737372 27 C 4.829025 7.189605 6.533421 10.541578 7.367428 28 C 6.072254 8.468132 7.877782 11.884959 8.743563 29 C 6.522445 8.910948 8.509079 12.905201 9.520551 30 C 5.828072 8.133089 7.910504 12.686970 9.048358 31 C 4.498945 6.780099 6.559990 11.430301 7.715590 32 H 7.055004 8.491524 7.722560 10.091745 8.026215 33 H 5.476275 7.188335 7.020918 11.444588 8.013671 34 H 2.477800 4.222199 3.211616 7.092535 3.809385 35 H 2.117408 4.259053 4.326419 9.774867 5.691085 36 H 3.478919 1.076091 2.207046 6.598468 2.933859 37 H 4.824918 2.719833 2.721745 4.570932 2.155494 38 H 6.851601 5.051568 4.634997 2.666802 3.396735 39 H 6.157438 5.875396 4.619373 2.667673 3.397083 40 H 3.755499 4.031170 2.676362 4.581131 2.144024 41 H 4.849692 7.105766 6.273073 9.809510 6.926057 42 H 7.579715 9.970714 9.581140 13.927797 10.589095 43 H 6.472936 8.681429 8.600555 13.558813 9.809216 44 H 3.045681 4.663142 4.600413 9.538682 5.745178 45 H 2.629423 3.927525 3.453219 7.856542 4.313483 46 H 2.745256 4.784265 4.142030 8.473467 5.015604 47 H 2.699372 4.527243 4.395825 9.380072 5.560180 48 H 3.427709 5.714057 5.375588 10.151008 6.475635 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015901 9.055258 9.003812 7.891236 6.680185 27 C 8.708979 9.622364 9.375606 8.147241 7.054320 28 C 10.085913 11.003945 10.739467 9.492793 8.420487 29 C 10.820841 11.835726 11.699301 10.512301 9.362635 30 C 10.278477 11.387182 11.411154 10.322179 9.090536 31 C 8.922152 10.050139 10.129318 9.089882 7.830305 32 H 8.945936 9.509476 9.230379 8.339611 7.699775 33 H 8.978961 10.029782 10.218202 9.385261 8.257447 34 H 5.153454 6.031264 5.848693 4.709242 3.525527 35 H 6.801670 8.063659 8.378197 7.512120 6.140206 36 H 2.910889 4.235713 5.266983 5.287548 4.292787 37 H 1.080678 2.126283 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862539 3.399314 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290060 9.091659 8.712558 7.427761 6.432368 42 H 11.895509 12.901767 12.739637 11.533228 10.403176 43 H 10.988149 12.147109 12.256034 11.217131 9.955627 44 H 6.706008 7.876819 8.209101 7.450268 6.202369 45 H 5.305775 6.352932 6.569257 5.800808 4.634854 46 H 6.365136 7.340230 7.213021 6.060447 4.840773 47 H 6.750599 7.895023 8.042836 7.080941 5.780481 48 H 7.781879 8.869212 8.853074 7.736157 6.466586 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380329 32 H 5.149604 5.149211 5.730157 6.280988 6.275854 33 H 3.380947 4.288263 4.716037 4.429914 3.545438 34 H 3.182048 3.591200 4.972929 5.854774 5.615182 35 H 2.708616 3.937671 4.875911 4.948122 4.036923 36 H 7.235133 8.258241 9.529979 9.937616 9.111296 37 H 8.323983 9.154079 10.513233 11.133262 10.468548 38 H 10.034902 10.648846 12.031288 12.830906 12.334170 39 H 8.109407 8.183271 9.480737 10.594551 10.544418 40 H 5.853444 6.107331 7.455484 8.452937 8.277097 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371301 2.159251 1.079847 44 H 2.896235 4.194363 5.172799 5.233398 4.260446 45 H 3.444034 4.433390 5.669200 6.124975 5.452126 46 H 3.360007 3.612953 4.718067 5.485963 5.324536 47 H 3.996496 4.612452 5.524012 5.913602 5.448416 48 H 2.664220 3.039707 3.796374 4.215552 3.950415 31 32 33 34 35 31 C 0.000000 32 H 5.733458 0.000000 33 H 2.923025 4.152120 0.000000 34 H 4.416674 5.373894 5.236191 0.000000 35 H 2.802292 7.008351 4.401446 3.493624 0.000000 36 H 7.761626 9.337900 8.024343 5.258289 5.199079 37 H 9.094260 9.389651 9.049081 5.699765 6.827036 38 H 10.982658 10.326597 10.833184 7.060549 8.936071 39 H 9.384647 8.349638 9.759167 4.970029 8.039364 40 H 7.073606 7.171887 7.730710 2.701233 5.585708 41 H 3.358152 5.069540 4.986204 3.153184 4.414158 42 H 3.376682 6.966353 5.203490 6.903966 5.945638 43 H 2.129216 6.955930 3.776918 6.532770 4.528224 44 H 2.969391 5.152375 2.546124 3.532444 2.452455 45 H 4.131318 4.677440 3.708975 2.391547 3.254607 46 H 4.352977 7.437635 6.384562 2.558645 3.053945 47 H 4.501069 8.581886 6.690661 3.844833 2.509811 48 H 3.199779 7.601557 5.768447 3.657285 2.478300 36 37 38 39 40 36 H 0.000000 37 H 2.266497 0.000000 38 H 4.687851 2.450184 0.000000 39 H 6.302265 4.943057 4.290438 0.000000 40 H 4.766380 4.285162 4.942096 2.466784 0.000000 41 H 8.179016 8.846171 10.141879 7.359709 5.433514 42 H 10.992787 12.211348 13.901699 11.576840 9.474493 43 H 9.606760 11.093453 13.060319 11.493241 9.188475 44 H 5.523659 6.713969 8.682889 7.990016 5.784099 45 H 4.824705 5.494366 7.201944 6.325320 4.279377 46 H 5.801819 6.805608 8.361170 6.284915 3.967188 47 H 5.430309 6.940096 8.820122 7.494076 5.126245 48 H 6.718574 8.074010 9.858522 7.989556 5.623311 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653857 6.242871 4.712692 0.000000 45 H 4.477375 7.181867 6.118684 1.767529 0.000000 46 H 3.373990 6.437837 6.188013 4.650855 4.329036 47 H 4.722757 6.817273 6.074886 4.768514 4.904863 48 H 3.317558 5.104885 4.705944 4.427621 4.775499 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390045 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4047503276 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3649051757 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2355. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1366 31. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2355. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3092 1661. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000052 0.000004333 0.000001555 2 9 0.000002364 0.000003481 0.000001635 3 9 -0.000001748 -0.000001449 -0.000000795 4 8 -0.000000558 -0.000001070 -0.000000570 5 7 0.000003340 -0.000001141 0.000000420 6 7 0.000003494 -0.000002723 -0.000000165 7 7 0.000006050 -0.000002281 0.000000425 8 7 -0.000001193 0.000000930 -0.000000048 9 7 -0.000003217 -0.000006359 -0.000002709 10 6 0.000004919 -0.000003419 -0.000000689 11 6 0.000005134 -0.000000940 0.000000543 12 6 0.000002520 0.000000593 0.000000630 13 6 -0.000000056 0.000000891 0.000000399 14 6 -0.000000729 0.000002595 0.000000594 15 6 -0.000003102 0.000002744 0.000000400 16 6 -0.000000630 0.000002447 0.000000751 17 6 -0.000000379 0.000002973 0.000000947 18 6 -0.000001047 0.000001144 0.000000275 19 6 -0.000002956 -0.000004955 -0.000002312 20 6 -0.000001492 -0.000000461 -0.000000500 21 6 -0.000000959 -0.000000402 -0.000000236 22 6 -0.000001457 -0.000001915 -0.000000869 23 6 -0.000002341 -0.000003546 -0.000001516 24 6 -0.000002919 -0.000003517 -0.000001766 25 6 -0.000002414 -0.000002041 -0.000001174 26 6 0.000000306 0.000000793 0.000000430 27 6 -0.000000786 -0.000000421 -0.000000170 28 6 -0.000000819 -0.000000042 -0.000000366 29 6 0.000000311 0.000001152 0.000000531 30 6 0.000001344 0.000002469 0.000001198 31 6 0.000001408 0.000002396 0.000000892 32 1 0.000005120 -0.000005191 -0.000000816 33 1 0.000005426 0.000000913 0.000001215 34 1 -0.000001041 -0.000000923 -0.000000513 35 1 -0.000000003 0.000003756 0.000001324 36 1 -0.000000127 0.000003460 0.000001141 37 1 -0.000000178 0.000000766 0.000000242 38 1 -0.000001021 -0.000001868 -0.000000832 39 1 -0.000003649 -0.000004789 -0.000002296 40 1 -0.000002845 -0.000002091 -0.000001212 41 1 -0.000001527 -0.000001554 -0.000000734 42 1 0.000000275 0.000001322 0.000000528 43 1 0.000002185 0.000003630 0.000001634 44 1 0.000003299 0.000001859 0.000001220 45 1 0.000002354 -0.000000045 0.000000381 46 1 -0.000003784 0.000001495 -0.000000170 47 1 -0.000003741 0.000004075 0.000000708 48 1 -0.000003078 0.000002924 0.000000441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006359 RMS 0.000002237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000065 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= -6.55D-11 DEPred=-2.24D-11 R= 2.93D+00 Trust test= 2.93D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-7.37702910D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052725D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003498 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65389 R6 1.83695 -0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05306 R20 2.05490 -0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 -0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 -0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 -0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 -0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 -0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 -0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 -0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 -0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 -0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 -0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85595 -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 0.000035 0.000004 NO Predicted change in Energy=-2.971277D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901837 8.101489 6.704213 2 9 0 -1.704635 11.027361 3.033230 3 9 0 2.317921 9.179425 -0.077767 4 8 0 1.178726 8.316925 4.486459 5 7 0 1.080395 11.284869 4.982750 6 7 0 2.362974 11.070298 5.339905 7 7 0 2.165397 13.019797 4.214691 8 7 0 -0.479053 7.325835 6.511566 9 7 0 3.573591 4.012744 12.031478 10 6 0 2.969505 12.137811 4.858387 11 6 0 0.983848 12.443666 4.310729 12 6 0 0.046614 10.313066 5.239227 13 6 0 0.063793 9.133634 4.237091 14 6 0 -1.256567 8.316980 4.394174 15 6 0 -1.258385 7.086946 3.485880 16 6 0 -1.425893 7.893491 5.822674 17 6 0 -2.170078 7.374670 8.070937 18 6 0 -0.876430 7.028220 7.795205 19 6 0 2.818879 4.523968 11.315276 20 6 0 0.069651 6.386337 8.713030 21 6 0 -0.206001 6.278555 10.080084 22 6 0 0.689031 5.667107 10.935953 23 6 0 1.889063 5.153204 10.434078 24 6 0 2.177872 5.258797 9.070990 25 6 0 1.273042 5.869965 8.223219 26 6 0 0.190192 9.631060 2.809688 27 6 0 1.219912 9.176780 1.992228 28 6 0 1.314256 9.633867 0.690921 29 6 0 0.417199 10.536715 0.151816 30 6 0 -0.612066 11.000269 0.959336 31 6 0 -0.703520 10.541394 2.257942 32 1 0 4.029053 12.287945 4.982926 33 1 0 0.047286 12.817208 3.931497 34 1 0 1.001542 7.861378 5.326701 35 1 0 -2.084784 8.971397 4.123440 36 1 0 -2.727149 7.231305 8.980382 37 1 0 -1.121350 6.686723 10.484312 38 1 0 0.469736 5.590262 11.990835 39 1 0 3.104894 4.860999 8.684481 40 1 0 1.490040 5.946647 7.168358 41 1 0 1.939321 8.473082 2.379006 42 1 0 0.526702 10.868974 -0.869554 43 1 0 -1.338850 11.711801 0.596598 44 1 0 -0.907943 10.830817 5.206108 45 1 0 0.197100 9.919370 6.241629 46 1 0 -0.406004 6.452288 3.720489 47 1 0 -2.172321 6.512835 3.626489 48 1 0 -1.194026 7.384737 2.440871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844599 0.000000 3 F 8.625721 5.410557 0.000000 4 O 4.649283 4.215698 4.782659 0.000000 5 N 5.381032 3.409300 5.619003 3.010759 0.000000 6 N 6.196240 4.676327 5.738345 3.116388 1.348558 7 N 7.487612 4.510299 5.761677 4.812939 2.185662 8 N 2.551202 5.225148 7.394468 2.798490 4.521406 9 N 9.328920 12.571118 13.225169 9.010475 10.429976 10 C 7.360137 5.139249 5.791565 4.236082 2.076466 11 C 6.299350 3.296341 5.629735 4.135075 1.343035 12 C 3.966184 2.905773 5.891893 2.415143 1.441834 13 C 3.993366 2.857066 4.868387 1.404376 2.493451 14 C 2.844227 3.065795 5.789562 2.437040 3.823111 15 C 3.753385 3.991353 5.465163 2.907493 5.033197 16 C 1.731700 4.204740 7.105278 2.957838 4.299813 17 C 1.712212 6.239975 9.476321 4.995079 5.949129 18 C 2.538591 6.273393 8.764430 4.102709 5.464259 19 C 8.172340 11.460742 12.317697 7.981815 9.425126 20 C 3.975781 7.546346 9.493902 4.777146 6.239568 21 C 4.689043 8.628744 10.861269 6.112369 7.259532 22 C 6.060377 9.844542 11.674403 6.989800 8.194696 23 C 6.749593 10.109053 11.264691 6.774060 8.244286 24 C 6.283787 9.208949 9.954430 5.600747 7.364218 25 C 4.971588 7.899448 8.997259 4.467649 6.313394 26 C 5.202648 2.364317 3.615052 2.348555 2.872237 27 C 6.351997 3.614043 2.343183 2.638605 3.661520 28 C 7.502220 4.067178 1.343407 4.019803 4.604378 29 C 7.738232 3.611849 2.346847 4.929150 4.933304 30 C 6.830050 2.344242 3.602206 4.779944 4.374160 31 C 5.527663 1.356269 4.054578 3.668433 3.340612 32 H 8.278072 6.185917 6.180735 4.913232 3.114602 33 H 6.214763 2.660763 5.870557 4.673402 2.126149 34 H 4.146271 4.754667 5.716500 0.972072 3.441630 35 H 2.843362 2.357978 6.089107 3.348225 4.013592 36 H 2.443089 7.129110 10.549785 6.052254 6.849076 37 H 4.411445 8.642916 11.384185 6.627379 7.500521 38 H 6.754416 10.701805 12.725920 8.015798 9.050675 39 H 7.106551 9.648432 9.800261 5.768617 7.685540 40 H 4.913996 7.288271 7.977629 3.592731 5.782846 41 H 6.502485 4.497862 2.584180 2.245941 3.927262 42 H 8.762180 4.498407 2.586498 5.968665 5.893132 43 H 7.265001 2.557230 4.498852 5.744074 5.027260 44 H 3.697183 2.322660 6.407232 3.345405 2.051716 45 H 3.622442 3.890767 6.706725 2.571389 2.056592 46 H 4.225122 4.805212 5.411450 2.564167 5.211193 47 H 3.539549 4.577296 6.402694 3.901769 5.932278 48 H 4.648273 3.725631 4.679552 3.268540 5.181233 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844679 6.685055 0.000000 9 N 9.800603 12.008838 7.607229 0.000000 10 C 1.318834 1.356036 6.146598 10.855177 0.000000 11 C 2.201665 1.318032 5.759857 11.721654 2.082380 12 C 2.439069 3.586825 3.289182 9.913036 3.466702 13 C 3.202046 4.418089 2.955681 9.964670 4.225429 14 C 4.645023 5.818809 2.463786 10.009260 5.716111 15 C 5.693746 6.888553 3.133560 10.287175 6.728303 16 C 4.967965 6.462352 1.301272 8.865905 6.185760 17 C 6.454825 8.095335 2.300780 7.744558 7.708651 18 C 5.732419 7.613921 1.376304 6.844106 7.037332 19 C 8.875097 11.091640 6.465481 1.159261 9.984224 20 C 6.211022 8.284323 2.455642 5.378070 7.506456 21 C 7.213164 9.245037 3.729031 4.819456 8.466454 22 C 7.956904 10.070605 4.867341 3.501111 9.165554 23 C 7.822225 10.031971 5.070937 2.586498 9.002246 24 C 6.908604 9.155159 4.228777 3.502167 8.105156 25 C 6.045239 8.245284 2.849413 4.821269 7.313411 26 C 3.632407 4.166414 4.412012 11.316106 4.266796 27 C 4.012349 4.538950 5.170773 11.532286 4.477013 28 C 4.977569 4.960435 6.513285 12.857288 5.135889 29 C 5.566599 5.072361 7.180490 13.915868 5.588344 30 C 5.295767 4.731821 6.659310 13.745456 5.415187 31 C 4.379683 4.266385 5.336996 12.507556 4.775141 32 H 2.094258 2.144530 6.876213 10.879728 1.077355 33 H 3.224549 2.146541 6.090071 12.472494 3.140075 34 H 3.485806 5.403741 1.970501 8.147481 4.730759 35 H 5.066332 5.870427 3.315025 10.915243 6.009339 36 H 7.341682 8.952959 3.340348 7.705040 8.574177 37 H 7.604023 9.498352 4.074767 5.620174 8.837448 38 H 8.823266 10.887685 5.825359 3.481972 9.999553 39 H 7.091688 9.350277 4.862269 3.484480 8.222489 40 H 5.509724 7.694785 2.492160 5.633037 6.771654 41 H 3.961305 4.908510 4.923694 10.758052 4.543000 42 H 6.478410 5.758550 8.249018 14.924076 6.355040 43 H 6.050949 5.203959 7.413689 14.634344 6.075051 44 H 3.282399 3.901276 3.764713 10.637478 4.106548 45 H 2.613187 4.194677 2.693785 8.933716 3.810651 46 H 5.622790 7.070256 2.925496 9.532109 6.709251 47 H 6.653959 7.842343 3.442643 10.483788 7.719864 48 H 5.885576 6.796033 4.133426 11.228546 6.765433 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436311 1.547783 0.000000 14 C 4.696377 2.529180 1.560432 0.000000 15 C 5.865358 3.896806 2.549785 1.529047 0.000000 16 C 5.366276 2.891890 2.504235 1.499542 2.477737 17 C 7.055574 4.643972 4.773102 3.903977 4.683665 18 C 6.702929 4.263243 4.239924 3.656831 4.326618 19 C 10.730919 8.838409 8.884831 8.882446 9.191974 20 C 7.543689 5.242808 5.251828 4.913121 5.438533 21 C 8.527003 6.306741 6.508827 6.130940 6.726406 22 C 9.481680 7.379046 7.568519 7.321342 7.830196 23 C 9.563768 7.550184 7.588022 7.508988 7.869133 24 C 8.701041 6.691061 6.546011 6.558998 6.807602 25 C 7.655374 5.490854 5.291789 5.200806 5.507409 26 C 3.285386 2.527529 1.516868 2.516051 3.004684 27 C 4.012943 3.634664 2.525448 3.555496 3.569364 28 C 4.594252 4.770253 3.793312 4.696532 4.573520 29 C 4.610218 5.105792 4.333937 5.072112 5.081778 30 C 3.982734 4.384470 3.832074 4.406079 4.702685 31 C 3.267994 3.082677 2.547075 3.133268 3.707953 32 H 3.122398 4.452601 5.121448 6.637241 7.566276 33 H 1.077265 2.825046 3.696265 4.708094 5.894001 34 H 4.693599 2.632549 1.919702 2.485203 3.015897 35 H 4.637696 2.754617 2.157689 1.089726 2.154199 36 H 7.921229 5.584555 5.822974 4.937064 5.689259 37 H 8.699849 6.482701 6.813200 6.306013 7.011206 38 H 10.306187 8.250340 8.534683 8.253749 8.806857 39 H 9.006963 7.137779 6.876262 7.026584 7.142724 40 H 7.115724 4.987047 4.558880 4.567102 4.734424 41 H 4.517745 3.892139 2.721473 3.781398 3.656757 42 H 5.433596 6.152782 5.413272 6.115517 6.038217 43 H 4.441319 5.042814 4.676275 5.094425 5.453778 44 H 2.642320 1.086435 2.182589 2.664611 4.135041 45 H 3.274051 1.087406 2.157156 2.844977 4.211320 46 H 6.178728 4.173372 2.770777 2.157402 1.088295 47 H 6.753099 4.686828 3.498804 2.163998 1.088418 48 H 5.816551 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598631 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713989 3.015914 2.496426 3.708662 1.398727 22 C 5.964504 4.393017 3.763987 2.446815 2.417087 23 C 6.305803 5.195765 4.257615 1.427237 2.791573 24 C 5.520896 4.937783 3.753298 2.446975 2.417453 25 C 4.140232 3.760639 2.478907 3.709736 1.398107 26 C 3.835226 6.192165 5.724319 10.263401 6.737374 27 C 4.829020 7.189600 6.533414 10.541565 7.367419 28 C 6.072250 8.468128 7.877776 11.884944 8.743554 29 C 6.522443 8.910949 8.509078 12.905195 9.520547 30 C 5.828074 8.133095 7.910509 12.686976 9.048363 31 C 4.498948 6.780107 6.559998 11.430311 7.715599 32 H 7.054987 8.491485 7.722524 10.091706 8.026177 33 H 5.476294 7.188385 7.020959 11.444639 8.013717 34 H 2.477794 4.222191 3.211610 7.092535 3.809382 35 H 2.117408 4.259055 4.326421 9.774868 5.691087 36 H 3.478919 1.076091 2.207046 6.598472 2.933861 37 H 4.824925 2.719831 2.721747 4.570932 2.155494 38 H 6.851604 5.051567 4.634997 2.666802 3.396735 39 H 6.157433 5.875399 4.619373 2.667673 3.397083 40 H 3.755493 4.031174 2.676362 4.581131 2.144025 41 H 4.849685 7.105755 6.273061 9.809488 6.926041 42 H 7.579712 9.970715 9.581138 13.927787 10.589091 43 H 6.472939 8.681439 8.600564 13.558824 9.809226 44 H 3.045704 4.663173 4.600452 9.538736 5.745224 45 H 2.629414 3.927519 3.453233 7.856589 4.313513 46 H 2.745254 4.784260 4.142017 8.473434 5.015582 47 H 2.699370 4.527238 4.395810 9.380038 5.560157 48 H 3.427709 5.714055 5.375580 10.150984 6.475621 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404398 1.382375 0.000000 26 C 8.015916 9.055271 9.003815 7.891226 6.680173 27 C 8.708981 9.622363 9.375595 8.147218 7.054297 28 C 10.085915 11.003944 10.739454 9.492767 8.420462 29 C 10.820851 11.835734 11.699295 10.512281 9.362616 30 C 10.278497 11.387201 11.411160 10.322170 9.090525 31 C 8.922176 10.050162 10.129328 9.089878 7.830299 32 H 8.945919 9.509457 9.230339 8.339548 7.699712 33 H 8.979045 10.029865 10.218252 9.385274 8.257454 34 H 5.153459 6.031268 5.848693 4.709233 3.525515 35 H 6.801679 8.063667 8.378199 7.512116 6.140201 36 H 2.910887 4.235713 5.266987 5.287554 4.292793 37 H 1.080678 2.126282 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399314 2.150517 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136880 1.079676 41 H 8.290052 9.091648 8.712538 7.427731 6.432338 42 H 11.895518 12.901774 12.739629 11.533207 10.403155 43 H 10.988176 12.147135 12.256045 11.217125 9.955620 44 H 6.706076 7.876887 8.209154 7.450300 6.202395 45 H 5.305824 6.352985 6.569301 5.800835 4.634872 46 H 6.365110 7.340200 7.212991 6.060421 4.840751 47 H 6.750569 7.894990 8.042805 7.080917 5.780461 48 H 7.781864 8.869193 8.853053 7.736135 6.466568 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385749 1.380328 32 H 5.149646 5.149262 5.730232 6.281077 6.275936 33 H 3.380889 4.288185 4.715952 4.429839 3.545384 34 H 3.182046 3.591195 4.972923 5.854769 5.615180 35 H 2.708618 3.937672 4.875913 4.948124 4.036926 36 H 7.235134 8.258236 9.529975 9.937618 9.111303 37 H 8.324008 9.154092 10.513246 11.133286 10.468582 38 H 10.034921 10.648851 12.031294 12.830921 12.334198 39 H 8.109387 8.183238 9.480700 10.594520 10.544397 40 H 5.853418 6.107295 7.455447 8.452904 8.277071 41 H 2.141461 1.078118 2.141906 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896229 4.194357 5.172791 5.233389 4.260437 45 H 3.444036 4.433395 5.669207 6.124980 5.452129 46 H 3.360000 3.612942 4.718053 5.485949 5.324524 47 H 3.996493 4.612446 5.524004 5.913593 5.448410 48 H 2.664217 3.039703 3.796365 4.215541 3.950405 31 32 33 34 35 31 C 0.000000 32 H 5.733518 0.000000 33 H 2.922982 4.152119 0.000000 34 H 4.416674 5.373872 5.236168 0.000000 35 H 2.802296 7.008367 4.401457 3.493622 0.000000 36 H 7.761634 9.337855 8.024403 5.258281 5.199081 37 H 9.094297 9.389653 9.049195 5.699775 6.827052 38 H 10.982689 10.326591 10.833289 7.060557 8.936082 39 H 9.384632 8.349558 9.759154 4.970015 8.039356 40 H 7.073584 7.171803 7.730680 2.701208 5.585697 41 H 3.358152 5.069572 4.986126 3.153176 4.414158 42 H 3.376682 6.966452 5.203416 6.903961 5.945640 43 H 2.129215 6.956019 3.776883 6.532768 4.528227 44 H 2.969383 5.152374 2.546142 3.532456 2.452462 45 H 4.131319 4.677429 3.708991 2.391559 3.254593 46 H 4.352970 7.437632 6.384528 2.558640 3.053945 47 H 4.501065 8.581891 6.690650 3.844827 2.509811 48 H 3.199772 7.601582 5.768411 3.657283 2.478302 36 37 38 39 40 36 H 0.000000 37 H 2.266488 0.000000 38 H 4.687849 2.450182 0.000000 39 H 6.302273 4.943056 4.290438 0.000000 40 H 4.766388 4.285163 4.942096 2.466783 0.000000 41 H 8.179005 8.846173 10.141874 7.359669 5.433473 42 H 10.992789 12.211370 13.901714 11.576806 9.474458 43 H 9.606771 11.093493 13.060354 11.493224 9.188451 44 H 5.523690 6.714052 8.682969 7.990036 5.784104 45 H 4.824697 5.494423 7.202006 6.325339 4.279375 46 H 5.801815 6.805585 8.361138 6.284889 3.967173 47 H 5.430304 6.940066 8.820085 7.494054 5.126236 48 H 6.718572 8.073998 9.858502 7.989533 5.623295 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517984 0.000000 44 H 4.653851 6.242861 4.712684 0.000000 45 H 4.477381 7.181873 6.118686 1.767529 0.000000 46 H 3.373980 6.437822 6.188002 4.650862 4.329035 47 H 4.722752 6.817263 6.074879 4.768524 4.904855 48 H 3.317558 5.104873 4.705932 4.427623 4.775496 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390041 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4041935520 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3643484058 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000058 0.000005 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2014. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1304 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3084. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2749 2633. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000059 0.000004299 0.000001373 2 9 0.000002440 0.000003598 0.000001627 3 9 -0.000001774 -0.000001404 -0.000000806 4 8 -0.000001014 -0.000000832 -0.000000344 5 7 0.000004159 -0.000000708 0.000000233 6 7 0.000003697 -0.000003053 -0.000000541 7 7 0.000005563 -0.000002331 0.000000038 8 7 -0.000001219 0.000000853 0.000000261 9 7 -0.000003295 -0.000006252 -0.000002755 10 6 0.000004834 -0.000003846 0.000000027 11 6 0.000004940 -0.000000283 0.000000849 12 6 0.000002370 0.000000325 0.000000561 13 6 0.000000665 0.000000484 0.000000162 14 6 -0.000000922 0.000002489 0.000000871 15 6 -0.000002923 0.000002822 0.000000419 16 6 -0.000000826 0.000002408 0.000000635 17 6 -0.000000343 0.000002852 0.000000908 18 6 -0.000000947 0.000001132 0.000000139 19 6 -0.000002734 -0.000005171 -0.000002104 20 6 -0.000001453 -0.000000433 -0.000000324 21 6 -0.000000959 -0.000000399 -0.000000407 22 6 -0.000001394 -0.000001877 -0.000000925 23 6 -0.000002481 -0.000003418 -0.000001747 24 6 -0.000002898 -0.000003603 -0.000001717 25 6 -0.000002508 -0.000002048 -0.000001082 26 6 0.000000273 0.000000987 0.000000261 27 6 -0.000000724 -0.000000337 -0.000000374 28 6 -0.000000646 -0.000000351 0.000000003 29 6 0.000000270 0.000001326 0.000000405 30 6 0.000001358 0.000002536 0.000000972 31 6 0.000001240 0.000002191 0.000001169 32 1 0.000005196 -0.000005135 -0.000000872 33 1 0.000005373 0.000000667 0.000001255 34 1 -0.000000980 -0.000000918 -0.000000470 35 1 -0.000000020 0.000003855 0.000001261 36 1 -0.000000142 0.000003515 0.000001188 37 1 -0.000000178 0.000000848 0.000000245 38 1 -0.000001000 -0.000001844 -0.000000788 39 1 -0.000003690 -0.000004787 -0.000002268 40 1 -0.000002865 -0.000002089 -0.000001227 41 1 -0.000001627 -0.000001464 -0.000000866 42 1 0.000000263 0.000001355 0.000000477 43 1 0.000002198 0.000003637 0.000001621 44 1 0.000003045 0.000001822 0.000001163 45 1 0.000002405 0.000000047 0.000000470 46 1 -0.000003846 0.000001513 -0.000000163 47 1 -0.000003806 0.000004031 0.000000713 48 1 -0.000003131 0.000002994 0.000000474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006252 RMS 0.000002238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000311 RMS 0.000000076 Search for a local minimum. Step number 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= 8.55D-11 DEPred=-2.97D-11 R=-2.88D+00 Trust test=-2.88D+00 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-1.00635020D-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: 0.46511 0.53489 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001897 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 -0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 -0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 -0.00000 0.00000 -0.00000 0.00000 2.56298 R4 2.53867 -0.00000 0.00000 -0.00000 0.00000 2.53867 R5 2.65389 -0.00000 -0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 0.00000 -0.00000 0.00000 -0.00000 1.83695 R7 2.54841 -0.00000 -0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 -0.00000 0.00000 -0.00000 0.00000 2.53797 R9 2.72467 0.00000 0.00000 -0.00000 0.00000 2.72467 R10 2.49224 -0.00000 -0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 -0.00000 -0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 -0.00000 -0.00000 0.00000 -0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 -0.00000 0.00000 -0.00000 0.00000 2.92489 R19 2.05306 0.00000 0.00000 -0.00000 0.00000 2.05307 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 0.00000 0.00000 -0.00000 0.00000 2.86647 R23 2.88948 -0.00000 -0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 0.00000 -0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 0.00000 0.00000 -0.00000 0.00000 2.05928 R26 2.05658 -0.00000 -0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 0.00000 2.05699 R29 2.58387 -0.00000 -0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 -0.00000 0.00000 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-0.00000 -0.00000 0.00088 D98 -3.13377 -0.00000 -0.00000 0.00000 -0.00000 -3.13377 D99 3.13999 -0.00000 -0.00000 -0.00000 -0.00000 3.13999 D100 0.00534 0.00000 -0.00000 -0.00000 -0.00000 0.00534 D101 3.13375 0.00000 0.00000 -0.00000 0.00000 3.13375 D102 -0.01043 0.00000 0.00000 0.00000 0.00000 -0.01043 D103 -0.00195 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D104 3.13706 0.00000 -0.00000 -0.00000 -0.00000 3.13706 D105 0.02911 0.00000 -0.00000 -0.00000 -0.00000 0.02911 D106 -3.13400 -0.00000 -0.00000 0.00000 -0.00000 -3.13400 D107 -3.11849 0.00000 0.00000 -0.00000 0.00000 -3.11849 D108 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D109 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D110 -0.00111 0.00000 0.00000 -0.00000 -0.00000 -0.00111 D111 0.00276 -0.00000 -0.00000 -0.00000 -0.00000 0.00276 D112 -3.14010 0.00000 0.00000 -0.00000 0.00000 -3.14010 D113 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13831 D114 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 D115 0.00455 -0.00000 -0.00000 0.00000 -0.00000 0.00455 D116 3.14117 -0.00000 -0.00000 0.00000 -0.00000 3.14117 D117 -0.00481 0.00000 0.00000 -0.00000 0.00000 -0.00481 D118 3.13356 -0.00000 -0.00000 -0.00000 -0.00000 3.13356 D119 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D120 -0.00300 -0.00000 -0.00000 0.00000 -0.00000 -0.00300 D121 3.12212 -0.00000 -0.00000 0.00000 -0.00000 3.12212 D122 0.00185 0.00000 -0.00000 -0.00000 -0.00000 0.00185 D123 -0.01631 -0.00000 -0.00000 0.00000 -0.00000 -0.01631 D124 -3.13658 0.00000 0.00000 -0.00000 0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.851321D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901839 8.101477 6.704204 2 9 0 -1.704627 11.027363 3.033241 3 9 0 2.317923 9.179438 -0.077771 4 8 0 1.178727 8.316909 4.486451 5 7 0 1.080396 11.284861 4.982750 6 7 0 2.362984 11.070285 5.339872 7 7 0 2.165377 13.019808 4.214703 8 7 0 -0.479053 7.325827 6.511561 9 7 0 3.573589 4.012764 12.031493 10 6 0 2.969501 12.137810 4.858364 11 6 0 0.983831 12.443671 4.310756 12 6 0 0.046623 10.313050 5.239231 13 6 0 0.063798 9.133623 4.237089 14 6 0 -1.256565 8.316973 4.394169 15 6 0 -1.258387 7.086943 3.485870 16 6 0 -1.425892 7.893481 5.822668 17 6 0 -2.170081 7.374661 8.070930 18 6 0 -0.876431 7.028213 7.795200 19 6 0 2.818876 4.523982 11.315287 20 6 0 0.069650 6.386336 8.713029 21 6 0 -0.205995 6.278578 10.080086 22 6 0 0.689037 5.667135 10.935960 23 6 0 1.889060 5.153212 10.434085 24 6 0 2.177862 5.258781 9.070993 25 6 0 1.273032 5.869945 8.223218 26 6 0 0.190196 9.631058 2.809689 27 6 0 1.219915 9.176782 1.992224 28 6 0 1.314259 9.633878 0.690920 29 6 0 0.417203 10.536732 0.151822 30 6 0 -0.612060 11.000283 0.959347 31 6 0 -0.703514 10.541398 2.257949 32 1 0 4.029052 12.287944 4.982882 33 1 0 0.047260 12.817217 3.931550 34 1 0 1.001545 7.861362 5.326693 35 1 0 -2.084780 8.971394 4.123436 36 1 0 -2.727153 7.231295 8.980374 37 1 0 -1.121337 6.686763 10.484314 38 1 0 0.469748 5.590309 11.990844 39 1 0 3.104879 4.860969 8.684485 40 1 0 1.490024 5.946610 7.168355 41 1 0 1.939323 8.473079 2.378996 42 1 0 0.526707 10.868998 -0.869545 43 1 0 -1.338842 11.711819 0.596614 44 1 0 -0.907936 10.830798 5.206121 45 1 0 0.197118 9.919351 6.241629 46 1 0 -0.406009 6.452280 3.720477 47 1 0 -2.172325 6.512834 3.626476 48 1 0 -1.194026 7.384737 2.440863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844594 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649286 4.215698 4.782661 0.000000 5 N 5.381035 3.409287 5.618999 3.010767 0.000000 6 N 6.196255 4.676306 5.738309 3.116387 1.348558 7 N 7.487607 4.510279 5.761687 4.812959 2.185662 8 N 2.551202 5.225142 7.394475 2.798491 4.521404 9 N 9.328920 12.571105 13.225184 9.010476 10.429966 10 C 7.360146 5.139225 5.791541 4.236092 2.076466 11 C 6.299339 3.296328 5.629759 4.135096 1.343035 12 C 3.966185 2.905771 5.891892 2.415143 1.441834 13 C 3.993367 2.857066 4.868387 1.404375 2.493453 14 C 2.844226 3.065795 5.789565 2.437040 3.823110 15 C 3.753383 3.991355 5.465169 2.907491 5.033197 16 C 1.731700 4.204737 7.105281 2.957839 4.299814 17 C 1.712212 6.239967 9.476325 4.995081 5.949128 18 C 2.538591 6.273385 8.764436 4.102711 5.464256 19 C 8.172340 11.460730 12.317711 7.981816 9.425117 20 C 3.975781 7.546336 9.493910 4.777147 6.239563 21 C 4.689042 8.628724 10.861272 6.112365 7.259512 22 C 6.060376 9.844522 11.674408 6.989797 8.194676 23 C 6.749592 10.109041 11.264703 6.774061 8.244277 24 C 6.283786 9.208946 9.954449 5.600754 7.364224 25 C 4.971588 7.899448 8.997276 4.467657 6.313403 26 C 5.202648 2.364317 3.615052 2.348555 2.872232 27 C 6.351999 3.614043 2.343183 2.638607 3.661517 28 C 7.502220 4.067178 1.343407 4.019805 4.604372 29 C 7.738231 3.611850 2.346847 4.929152 4.933293 30 C 6.830047 2.344243 3.602206 4.779945 4.374147 31 C 5.527660 1.356269 4.054578 3.668433 3.340601 32 H 8.278085 6.185890 6.180695 4.913238 3.114602 33 H 6.214740 2.660760 5.870605 4.673425 2.126148 34 H 4.146275 4.754666 5.716504 0.972072 3.441636 35 H 2.843361 2.357976 6.089106 3.348225 4.013588 36 H 2.443089 7.129101 10.549789 6.052256 6.849075 37 H 4.411443 8.642888 11.384181 6.627370 7.500489 38 H 6.754415 10.701781 12.725922 8.015792 9.050646 39 H 7.106550 9.648436 9.800286 5.768628 7.685555 40 H 4.913995 7.288279 7.977653 3.592748 5.782870 41 H 6.502488 4.497863 2.584180 2.245943 3.927264 42 H 8.762178 4.498407 2.586498 5.968666 5.893120 43 H 7.264996 2.557231 4.498852 5.744074 5.027245 44 H 3.697173 2.322662 6.407236 3.345404 2.051715 45 H 3.622454 3.890768 6.706721 2.571386 2.056593 46 H 4.225120 4.805214 5.411459 2.564166 5.211196 47 H 3.539545 4.577296 6.402699 3.901768 5.932277 48 H 4.648270 3.725634 4.679557 3.268537 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844687 6.685057 0.000000 9 N 9.800610 12.008834 7.607229 0.000000 10 C 1.318834 1.356036 6.146607 10.855187 0.000000 11 C 2.201665 1.318032 5.759853 11.721639 2.082381 12 C 2.439070 3.586825 3.289174 9.913018 3.466703 13 C 3.202037 4.418095 2.955679 9.964666 4.225427 14 C 4.645020 5.818810 2.463787 10.009261 5.716109 15 C 5.693739 6.888559 3.133566 10.287188 6.728301 16 C 4.967973 6.462352 1.301272 8.865906 6.185766 17 C 6.454843 8.095330 2.300780 7.744556 7.708663 18 C 5.732433 7.613919 1.376304 6.844106 7.037342 19 C 8.875106 11.091637 6.465482 1.159261 9.984234 20 C 6.211035 8.284320 2.455643 5.378069 7.506467 21 C 7.213164 9.245015 3.729029 4.819456 8.466450 22 C 7.956904 10.070584 4.867339 3.501111 9.165551 23 C 7.822235 10.031968 5.070938 2.586498 9.002257 24 C 6.908626 9.155175 4.228778 3.502167 8.105182 25 C 6.045264 8.245302 2.849415 4.821269 7.313439 26 C 3.632383 4.166417 4.412012 11.316106 4.266780 27 C 4.012320 4.538960 5.170777 11.532293 4.476997 28 C 4.977534 4.960440 6.513289 12.857297 5.135863 29 C 5.566561 5.072354 7.180492 13.915872 5.588310 30 C 5.295733 4.731805 6.659309 13.745453 5.415153 31 C 4.379655 4.266373 5.336993 12.507551 4.775116 32 H 2.094259 2.144530 6.876226 10.879750 1.077355 33 H 3.224549 2.146541 6.090060 12.472468 3.140075 34 H 3.485810 5.403756 1.970503 8.147481 4.730770 35 H 5.066326 5.870419 3.315025 10.915242 6.009332 36 H 7.341702 8.952952 3.340348 7.705038 8.574190 37 H 7.604015 9.498314 4.074763 5.620175 8.837431 38 H 8.823259 10.887652 5.825357 3.481972 9.999541 39 H 7.091717 9.350308 4.862272 3.484480 8.222527 40 H 5.509760 7.694822 2.492164 5.633037 6.771697 41 H 3.961282 4.908529 4.923700 10.758064 4.542993 42 H 6.478371 5.758541 8.249021 14.924082 6.355003 43 H 6.050915 5.203936 7.413687 14.634338 6.075014 44 H 3.282402 3.901273 3.764696 10.637450 4.106548 45 H 2.613195 4.194676 2.693777 8.933691 3.810655 46 H 5.622786 7.070269 2.925503 9.532125 6.709255 47 H 6.653955 7.842345 3.442651 10.483805 7.719863 48 H 5.885562 6.796037 4.133430 11.228559 6.765425 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436321 1.547783 0.000000 14 C 4.696378 2.529180 1.560433 0.000000 15 C 5.865366 3.896806 2.549785 1.529047 0.000000 16 C 5.366272 2.891888 2.504235 1.499542 2.477738 17 C 7.055561 4.643967 4.773102 3.903977 4.683667 18 C 6.702918 4.263234 4.239922 3.656831 4.326623 19 C 10.730905 8.838391 8.884826 8.882448 9.191986 20 C 7.543676 5.242795 5.251825 4.913121 5.438541 21 C 8.526971 6.306716 6.508816 6.130938 6.726416 22 C 9.481649 7.379020 7.568509 7.321341 7.830207 23 C 9.563754 7.550167 7.588018 7.508989 7.869144 24 C 8.701046 6.691055 6.546014 6.559002 6.807612 25 C 7.655382 5.490851 5.291793 5.200810 5.507416 26 C 3.285400 2.527529 1.516868 2.516052 3.004686 27 C 4.012965 3.634663 2.525448 3.555498 3.569368 28 C 4.594271 4.770252 3.793312 4.696533 4.573525 29 C 4.610229 5.105790 4.333937 5.072114 5.081783 30 C 3.982735 4.384468 3.832074 4.406080 4.702689 31 C 3.267995 3.082676 2.547075 3.133268 3.707956 32 H 3.122399 4.452602 5.121444 6.637239 7.566272 33 H 1.077265 2.825045 3.696281 4.708097 5.894013 34 H 4.693612 2.632546 1.919702 2.485205 3.015900 35 H 4.637691 2.754617 2.157689 1.089726 2.154199 36 H 7.921213 5.584550 5.822973 4.937064 5.689261 37 H 8.699801 6.482668 6.813185 6.306007 7.011215 38 H 10.306144 8.250309 8.534670 8.253746 8.806869 39 H 9.006982 7.137780 6.876269 7.026590 7.142733 40 H 7.115751 4.987056 4.558892 4.567109 4.734429 41 H 4.517771 3.892139 2.721474 3.781400 3.656760 42 H 5.433606 6.152780 5.413272 6.115519 6.038223 43 H 4.441313 5.042812 4.676275 5.094425 5.453783 44 H 2.642314 1.086435 2.182589 2.664606 4.135037 45 H 3.274047 1.087406 2.157157 2.844981 4.211323 46 H 6.178742 4.173372 2.770777 2.157402 1.088295 47 H 6.753102 4.686827 3.498804 2.163998 1.088418 48 H 5.816560 4.236165 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598630 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713987 3.015914 2.496426 3.708662 1.398727 22 C 5.964503 4.393017 3.763986 2.446815 2.417087 23 C 6.305803 5.195764 4.257615 1.427237 2.791573 24 C 5.520897 4.937781 3.753298 2.446975 2.417452 25 C 4.140234 3.760637 2.478907 3.709736 1.398107 26 C 3.835226 6.192164 5.724318 10.263400 6.737372 27 C 4.829023 7.189602 6.533418 10.541572 7.367423 28 C 6.072252 8.468130 7.877779 11.884952 8.743559 29 C 6.522444 8.910948 8.509079 12.905198 9.520549 30 C 5.828073 8.133091 7.910507 12.686973 9.048361 31 C 4.498946 6.780102 6.559994 11.430306 7.715594 32 H 7.054996 8.491504 7.722543 10.091728 8.026197 33 H 5.476284 7.188358 7.020937 11.444613 8.013693 34 H 2.477797 4.222194 3.211613 7.092535 3.809384 35 H 2.117408 4.259054 4.326420 9.774868 5.691086 36 H 3.478919 1.076091 2.207046 6.598470 2.933860 37 H 4.824921 2.719832 2.721745 4.570932 2.155494 38 H 6.851602 5.051568 4.634997 2.666802 3.396735 39 H 6.157435 5.875397 4.619373 2.667673 3.397083 40 H 3.755496 4.031171 2.676362 4.581131 2.144024 41 H 4.849689 7.105761 6.273067 9.809500 6.926049 42 H 7.579713 9.970714 9.581139 13.927792 10.589093 43 H 6.472937 8.681434 8.600559 13.558818 9.809221 44 H 3.045692 4.663156 4.600431 9.538709 5.745200 45 H 2.629418 3.927521 3.453225 7.856565 4.313498 46 H 2.745255 4.784263 4.142024 8.473450 5.015593 47 H 2.699371 4.527242 4.395818 9.380055 5.560169 48 H 3.427709 5.714056 5.375584 10.150996 6.475628 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015907 9.055264 9.003814 7.891232 6.680180 27 C 8.708980 9.622363 9.375601 8.147230 7.054310 28 C 10.085913 11.003944 10.739461 9.492781 8.420475 29 C 10.820845 11.835729 11.699298 10.512292 9.362627 30 C 10.278486 11.387191 11.411157 10.322175 9.090532 31 C 8.922163 10.050149 10.129323 9.089881 7.830303 32 H 8.945926 9.509466 9.230361 8.339585 7.699749 33 H 8.979000 10.029820 10.218227 9.385270 8.257453 34 H 5.153456 6.031265 5.848693 4.709239 3.525522 35 H 6.801674 8.063663 8.378198 7.512119 6.140204 36 H 2.910888 4.235713 5.266984 5.287551 4.292789 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399314 2.150517 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290055 9.091653 8.712549 7.427748 6.432355 42 H 11.895513 12.901770 12.739633 11.533219 10.403167 43 H 10.988161 12.147121 12.256039 11.217129 9.955625 44 H 6.706039 7.876851 8.209127 7.450285 6.202383 45 H 5.305797 6.352957 6.569279 5.800823 4.634865 46 H 6.365124 7.340215 7.213006 6.060433 4.840761 47 H 6.750586 7.895007 8.042820 7.080928 5.780470 48 H 7.781872 8.869203 8.853063 7.736145 6.466576 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380328 32 H 5.149624 5.149235 5.730193 6.281030 6.275893 33 H 3.380919 4.288225 4.715996 4.429878 3.545412 34 H 3.182047 3.591198 4.972926 5.854772 5.615181 35 H 2.708617 3.937672 4.875912 4.948123 4.036924 36 H 7.235133 8.258239 9.529977 9.937616 9.111299 37 H 8.323993 9.154083 10.513238 11.133272 10.468563 38 H 10.034910 10.648847 12.031290 12.830912 12.334182 39 H 8.109399 8.183257 9.480720 10.594537 10.544409 40 H 5.853434 6.107316 7.455468 8.452923 8.277086 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896232 4.194360 5.172795 5.233394 4.260441 45 H 3.444035 4.433392 5.669204 6.124977 5.452127 46 H 3.360004 3.612948 4.718061 5.485957 5.324530 47 H 3.996495 4.612450 5.524009 5.913597 5.448413 48 H 2.664219 3.039706 3.796370 4.215547 3.950411 31 32 33 34 35 31 C 0.000000 32 H 5.733487 0.000000 33 H 2.923004 4.152120 0.000000 34 H 4.416674 5.373884 5.236180 0.000000 35 H 2.802294 7.008359 4.401451 3.493623 0.000000 36 H 7.761630 9.337877 8.024370 5.258285 5.199080 37 H 9.094276 9.389648 9.049132 5.699768 6.827043 38 H 10.982672 10.326591 10.833232 7.060552 8.936076 39 H 9.384641 8.349606 9.759165 4.970024 8.039360 40 H 7.073597 7.171853 7.730700 2.701223 5.585703 41 H 3.358152 5.069555 4.986167 3.153180 4.414158 42 H 3.376682 6.966400 5.203455 6.903964 5.945639 43 H 2.129215 6.955972 3.776901 6.532769 4.528225 44 H 2.969387 5.152375 2.546133 3.532450 2.452458 45 H 4.131318 4.677434 3.708983 2.391553 3.254601 46 H 4.352974 7.437634 6.384546 2.558643 3.053945 47 H 4.501067 8.581889 6.690656 3.844830 2.509811 48 H 3.199776 7.601569 5.768430 3.657284 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266493 0.000000 38 H 4.687850 2.450183 0.000000 39 H 6.302268 4.943056 4.290438 0.000000 40 H 4.766383 4.285162 4.942096 2.466783 0.000000 41 H 8.179011 8.846171 10.141876 7.359691 5.433496 42 H 10.992788 12.211357 13.901705 11.576825 9.474477 43 H 9.606765 11.093470 13.060335 11.493235 9.188465 44 H 5.523672 6.714006 8.682926 7.990028 5.784105 45 H 4.824700 5.494390 7.201972 6.325333 4.279380 46 H 5.801818 6.805598 8.361155 6.284900 3.967178 47 H 5.430308 6.940083 8.820105 7.494063 5.126238 48 H 6.718574 8.074005 9.858512 7.989544 5.623302 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653854 6.242866 4.712688 0.000000 45 H 4.477378 7.181870 6.118685 1.767529 0.000000 46 H 3.373986 6.437830 6.188008 4.650858 4.329035 47 H 4.722755 6.817268 6.074883 4.768519 4.904859 48 H 3.317558 5.104879 4.705939 4.427622 4.775497 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390043 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4044894015 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3646442522 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000031 -0.000002 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2531. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3190 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2531. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1366 31. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000000 0.000004313 0.000001487 2 9 0.000002394 0.000003541 0.000001636 3 9 -0.000001752 -0.000001434 -0.000000803 4 8 -0.000000769 -0.000000965 -0.000000461 5 7 0.000003674 -0.000001044 0.000000378 6 7 0.000003523 -0.000002827 -0.000000320 7 7 0.000005959 -0.000002322 0.000000272 8 7 -0.000001210 0.000000910 0.000000057 9 7 -0.000003253 -0.000006311 -0.000002732 10 6 0.000004872 -0.000003533 -0.000000420 11 6 0.000005054 -0.000000690 0.000000688 12 6 0.000002479 0.000000490 0.000000591 13 6 0.000000258 0.000000735 0.000000291 14 6 -0.000000807 0.000002549 0.000000714 15 6 -0.000003018 0.000002788 0.000000415 16 6 -0.000000693 0.000002409 0.000000707 17 6 -0.000000399 0.000002925 0.000000938 18 6 -0.000001020 0.000001150 0.000000195 19 6 -0.000002913 -0.000005013 -0.000002275 20 6 -0.000001455 -0.000000458 -0.000000415 21 6 -0.000000958 -0.000000416 -0.000000270 22 6 -0.000001377 -0.000001928 -0.000000916 23 6 -0.000002388 -0.000003503 -0.000001581 24 6 -0.000002915 -0.000003557 -0.000001685 25 6 -0.000002434 -0.000002046 -0.000001150 26 6 0.000000255 0.000000899 0.000000374 27 6 -0.000000750 -0.000000385 -0.000000263 28 6 -0.000000769 -0.000000150 -0.000000227 29 6 0.000000297 0.000001226 0.000000485 30 6 0.000001363 0.000002484 0.000001102 31 6 0.000001359 0.000002282 0.000000991 32 1 0.000005134 -0.000005170 -0.000000839 33 1 0.000005368 0.000000812 0.000001213 34 1 -0.000001011 -0.000000926 -0.000000492 35 1 -0.000000011 0.000003799 0.000001295 36 1 -0.000000130 0.000003487 0.000001161 37 1 -0.000000188 0.000000802 0.000000240 38 1 -0.000001020 -0.000001859 -0.000000826 39 1 -0.000003668 -0.000004779 -0.000002288 40 1 -0.000002854 -0.000002081 -0.000001219 41 1 -0.000001563 -0.000001519 -0.000000790 42 1 0.000000268 0.000001332 0.000000513 43 1 0.000002189 0.000003632 0.000001627 44 1 0.000003188 0.000001838 0.000001195 45 1 0.000002378 0.000000002 0.000000410 46 1 -0.000003814 0.000001504 -0.000000167 47 1 -0.000003771 0.000004053 0.000000710 48 1 -0.000003102 0.000002955 0.000000454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006311 RMS 0.000002235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000020 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= -3.82D-11 DEPred=-2.85D-11 R= 1.34D+00 Trust test= 1.34D+00 RLast= 7.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-6.59992232D-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= 2.11052725D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001166 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65389 R6 1.83695 0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 -0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 -0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 -0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 -0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 -0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 -0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 -0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 -0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 -0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 -0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 -0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 -0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 -0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 -0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 -0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85595 0.00000 0.00000 0.00000 0.00000 1.85595 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12652 0.00000 0.00000 -0.00000 -0.00000 2.12652 A5 2.23828 0.00000 0.00000 0.00000 0.00000 2.23828 A6 1.78433 0.00000 0.00000 0.00000 0.00000 1.78433 A7 1.78512 -0.00000 0.00000 -0.00000 -0.00000 1.78512 A8 1.95843 0.00000 0.00000 0.00000 0.00000 1.95843 A9 2.01205 -0.00000 0.00000 0.00000 0.00000 2.01205 A10 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A11 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A12 1.92748 0.00000 0.00000 0.00000 0.00000 1.92748 A13 2.13866 -0.00000 0.00000 0.00000 0.00000 2.13866 A14 2.21698 -0.00000 0.00000 -0.00000 -0.00000 2.21698 A15 1.97194 -0.00000 0.00000 -0.00000 -0.00000 1.97194 A16 1.87898 0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.88470 -0.00000 0.00000 -0.00000 -0.00000 1.88470 A18 1.93174 -0.00000 0.00000 0.00000 0.00000 1.93174 A19 1.89592 0.00000 0.00000 -0.00000 -0.00000 1.89592 A20 1.89888 -0.00000 0.00000 0.00000 0.00000 1.89888 A21 1.91452 0.00000 0.00000 -0.00000 -0.00000 1.91452 A22 1.92787 -0.00000 0.00000 0.00000 0.00000 1.92787 A23 1.86674 0.00000 0.00000 -0.00000 -0.00000 1.86674 A24 1.90099 0.00000 0.00000 0.00000 0.00000 1.90099 A25 1.93940 -0.00000 0.00000 0.00000 0.00000 1.93940 A26 1.91438 -0.00000 0.00000 -0.00000 -0.00000 1.91438 A27 1.94144 -0.00000 0.00000 0.00000 0.00000 1.94144 A28 1.91691 0.00000 0.00000 0.00000 0.00000 1.91691 A29 1.87947 -0.00000 0.00000 0.00000 0.00000 1.87947 A30 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A31 1.91199 0.00000 0.00000 0.00000 0.00000 1.91199 A32 1.89700 0.00000 0.00000 0.00000 0.00000 1.89700 A33 1.91786 0.00000 0.00000 -0.00000 -0.00000 1.91786 A34 1.92685 0.00000 0.00000 -0.00000 -0.00000 1.92685 A35 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A36 1.89886 -0.00000 0.00000 0.00000 0.00000 1.89886 A37 1.89673 -0.00000 0.00000 -0.00000 -0.00000 1.89673 A38 1.89439 -0.00000 0.00000 0.00000 0.00000 1.89439 A39 1.98566 -0.00000 0.00000 -0.00000 -0.00000 1.98566 A40 2.14989 0.00000 0.00000 0.00000 0.00000 2.14989 A41 2.14761 -0.00000 0.00000 -0.00000 -0.00000 2.14761 A42 1.92937 -0.00000 0.00000 0.00000 0.00000 1.92937 A43 2.10588 0.00000 0.00000 -0.00000 -0.00000 2.10588 A44 2.24780 0.00000 0.00000 0.00000 0.00000 2.24780 A45 1.98937 0.00000 0.00000 -0.00000 -0.00000 1.98937 A46 2.08545 -0.00000 0.00000 -0.00000 -0.00000 2.08545 A47 2.20833 0.00000 0.00000 0.00000 0.00000 2.20833 A48 2.11579 0.00000 0.00000 0.00000 0.00000 2.11579 A49 2.09186 -0.00000 0.00000 -0.00000 -0.00000 2.09186 A50 2.07553 -0.00000 0.00000 -0.00000 -0.00000 2.07553 A51 2.10838 -0.00000 0.00000 0.00000 0.00000 2.10838 A52 2.09833 0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07639 0.00000 0.00000 -0.00000 -0.00000 2.07639 A54 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A55 2.10031 -0.00000 0.00000 -0.00000 -0.00000 2.10031 A56 2.09266 0.00000 0.00000 0.00000 0.00000 2.09266 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09549 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.12099 A78 2.07770 0.00000 0.00000 -0.00000 -0.00000 2.07770 A79 2.12204 -0.00000 0.00000 0.00000 0.00000 2.12204 A80 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A81 2.07417 -0.00000 0.00000 -0.00000 -0.00000 2.07417 A82 2.05734 -0.00000 0.00000 -0.00000 -0.00000 2.05734 A83 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A84 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D2 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13328 D3 0.00539 0.00000 0.00000 0.00000 0.00000 0.00539 D4 -3.11981 0.00000 0.00000 -0.00000 -0.00000 -3.11981 D5 1.23305 0.00000 0.00000 0.00000 0.00000 1.23306 D6 -0.86260 -0.00000 0.00000 0.00000 0.00000 -0.86259 D7 -2.94505 0.00000 0.00000 0.00000 0.00000 -2.94505 D8 0.00640 -0.00000 0.00000 0.00000 0.00000 0.00640 D9 3.07635 -0.00000 0.00000 -0.00000 -0.00000 3.07635 D10 -0.00823 0.00000 0.00000 -0.00000 -0.00000 -0.00823 D11 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-0.00000 -3.14136 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12212 0.00000 0.00000 -0.00000 -0.00000 3.12212 D122 0.00185 -0.00000 0.00000 0.00000 0.00000 0.00185 D123 -0.01631 0.00000 0.00000 -0.00000 -0.00000 -0.01631 D124 -3.13658 -0.00000 0.00000 -0.00000 -0.00000 -3.13658 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 0.000012 0.000004 NO Predicted change in Energy=-3.119103D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901838 8.101482 6.704208 2 9 0 -1.704631 11.027363 3.033235 3 9 0 2.317920 9.179430 -0.077770 4 8 0 1.178726 8.316918 4.486455 5 7 0 1.080396 11.284865 4.982750 6 7 0 2.362979 11.070291 5.339893 7 7 0 2.165391 13.019800 4.214697 8 7 0 -0.479053 7.325832 6.511564 9 7 0 3.573591 4.012755 12.031485 10 6 0 2.969505 12.137809 4.858379 11 6 0 0.983843 12.443667 4.310740 12 6 0 0.046618 10.313059 5.239229 13 6 0 0.063795 9.133629 4.237090 14 6 0 -1.256566 8.316977 4.394172 15 6 0 -1.258387 7.086946 3.485875 16 6 0 -1.425893 7.893486 5.822671 17 6 0 -2.170080 7.374664 8.070933 18 6 0 -0.876431 7.028217 7.795203 19 6 0 2.818878 4.523976 11.315282 20 6 0 0.069651 6.386337 8.713030 21 6 0 -0.206000 6.278563 10.080085 22 6 0 0.689033 5.667118 10.935956 23 6 0 1.889062 5.153209 10.434082 24 6 0 2.177869 5.258793 9.070992 25 6 0 1.273039 5.869959 8.223219 26 6 0 0.190193 9.631059 2.809688 27 6 0 1.219913 9.176781 1.992225 28 6 0 1.314256 9.633872 0.690920 29 6 0 0.417200 10.536722 0.151818 30 6 0 -0.612064 11.000275 0.959341 31 6 0 -0.703518 10.541396 2.257945 32 1 0 4.029054 12.287943 4.982910 33 1 0 0.047277 12.817210 3.931518 34 1 0 1.001543 7.861371 5.326698 35 1 0 -2.084783 8.971397 4.123439 36 1 0 -2.727152 7.231298 8.980378 37 1 0 -1.121346 6.686737 10.484312 38 1 0 0.469740 5.590280 11.990839 39 1 0 3.104890 4.860991 8.684484 40 1 0 1.490035 5.946635 7.168358 41 1 0 1.939321 8.473081 2.379000 42 1 0 0.526703 10.868984 -0.869550 43 1 0 -1.338847 11.711809 0.596605 44 1 0 -0.907939 10.830809 5.206113 45 1 0 0.197108 9.919361 6.241629 46 1 0 -0.406008 6.452285 3.720482 47 1 0 -2.172324 6.512835 3.626483 48 1 0 -1.194028 7.384738 2.440867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844598 0.000000 3 F 8.625722 5.410557 0.000000 4 O 4.649285 4.215698 4.782661 0.000000 5 N 5.381035 3.409296 5.619002 3.010762 0.000000 6 N 6.196248 4.676319 5.738332 3.116388 1.348558 7 N 7.487612 4.510291 5.761681 4.812947 2.185662 8 N 2.551202 5.225145 7.394471 2.798490 4.521404 9 N 9.328920 12.571112 13.225177 9.010476 10.429969 10 C 7.360142 5.139240 5.791557 4.236086 2.076466 11 C 6.299347 3.296336 5.629745 4.135083 1.343035 12 C 3.966186 2.905772 5.891893 2.415143 1.441834 13 C 3.993367 2.857066 4.868387 1.404375 2.493452 14 C 2.844227 3.065795 5.789563 2.437040 3.823111 15 C 3.753383 3.991353 5.465165 2.907493 5.033197 16 C 1.731700 4.204739 7.105279 2.957838 4.299814 17 C 1.712212 6.239972 9.476323 4.995080 5.949130 18 C 2.538591 6.273390 8.764433 4.102710 5.464258 19 C 8.172340 11.460736 12.317704 7.981816 9.425120 20 C 3.975781 7.546342 9.493906 4.777146 6.239565 21 C 4.689042 8.628736 10.861271 6.112368 7.259524 22 C 6.060377 9.844534 11.674406 6.989799 8.194687 23 C 6.749592 10.109048 11.264697 6.774061 8.244280 24 C 6.283787 9.208948 9.954439 5.600749 7.364218 25 C 4.971588 7.899448 8.997266 4.467652 6.313395 26 C 5.202649 2.364317 3.615052 2.348555 2.872235 27 C 6.351998 3.614043 2.343183 2.638606 3.661519 28 C 7.502220 4.067178 1.343407 4.019804 4.604376 29 C 7.738232 3.611850 2.346847 4.929152 4.933301 30 C 6.830049 2.344242 3.602206 4.779945 4.374156 31 C 5.527662 1.356269 4.054578 3.668433 3.340608 32 H 8.278079 6.185907 6.180721 4.913235 3.114602 33 H 6.214756 2.660761 5.870575 4.673410 2.126149 34 H 4.146273 4.754667 5.716502 0.972072 3.441631 35 H 2.843361 2.357977 6.089107 3.348225 4.013591 36 H 2.443089 7.129107 10.549787 6.052255 6.849077 37 H 4.411444 8.642905 11.384184 6.627376 7.500509 38 H 6.754416 10.701795 12.725922 8.015796 9.050663 39 H 7.106551 9.648433 9.800272 5.768621 7.685543 40 H 4.913996 7.288273 7.977639 3.592737 5.782852 41 H 6.502487 4.497863 2.584180 2.245942 3.927263 42 H 8.762179 4.498407 2.586498 5.968666 5.893128 43 H 7.264999 2.557230 4.498852 5.744074 5.027255 44 H 3.697181 2.322661 6.407234 3.345404 2.051716 45 H 3.622449 3.890768 6.706724 2.571388 2.056592 46 H 4.225120 4.805212 5.411453 2.564167 5.211194 47 H 3.539545 4.577296 6.402696 3.901769 5.932278 48 H 4.648271 3.725631 4.679555 3.268540 5.181232 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844681 6.685055 0.000000 9 N 9.800603 12.008833 7.607229 0.000000 10 C 1.318834 1.356036 6.146601 10.855178 0.000000 11 C 2.201665 1.318032 5.759855 11.721645 2.082380 12 C 2.439069 3.586825 3.289178 9.913027 3.466702 13 C 3.202043 4.418091 2.955680 9.964668 4.225428 14 C 4.645022 5.818809 2.463787 10.009261 5.716111 15 C 5.693743 6.888556 3.133564 10.287182 6.728303 16 C 4.967968 6.462352 1.301272 8.865906 6.185762 17 C 6.454833 8.095334 2.300780 7.744557 7.708657 18 C 5.732424 7.613920 1.376304 6.844106 7.037335 19 C 8.875098 11.091636 6.465482 1.159261 9.984224 20 C 6.211026 8.284320 2.455643 5.378069 7.506459 21 C 7.213163 9.245028 3.729031 4.819456 8.466451 22 C 7.956902 10.070595 4.867340 3.501111 9.165551 23 C 7.822226 10.031967 5.070938 2.586498 9.002248 24 C 6.908609 9.155162 4.228777 3.502167 8.105162 25 C 6.045246 8.245288 2.849414 4.821269 7.313419 26 C 3.632398 4.166416 4.412012 11.316106 4.266790 27 C 4.012338 4.538954 5.170775 11.532290 4.477008 28 C 4.977556 4.960438 6.513287 12.857293 5.135880 29 C 5.566585 5.072360 7.180491 13.915871 5.588332 30 C 5.295755 4.731816 6.659310 13.745455 5.415175 31 C 4.379673 4.266381 5.336995 12.507554 4.775132 32 H 2.094258 2.144530 6.876217 10.879733 1.077355 33 H 3.224549 2.146541 6.090066 12.472481 3.140075 34 H 3.485807 5.403746 1.970502 8.147481 4.730763 35 H 5.066330 5.870423 3.315025 10.915242 6.009336 36 H 7.341691 8.952957 3.340348 7.705039 8.574183 37 H 7.604020 9.498337 4.074765 5.620174 8.837441 38 H 8.823262 10.887671 5.825358 3.481972 9.999547 39 H 7.091695 9.350285 4.862270 3.484480 8.222500 40 H 5.509734 7.694796 2.492162 5.633037 6.771667 41 H 3.961296 4.908517 4.923697 10.758058 4.542998 42 H 6.478396 5.758548 8.249019 14.924079 6.355027 43 H 6.050936 5.203951 7.413688 14.634342 6.075038 44 H 3.282400 3.901275 3.764706 10.637465 4.106548 45 H 2.613190 4.194676 2.693781 8.933704 3.810652 46 H 5.622789 7.070261 2.925501 9.532119 6.709253 47 H 6.653957 7.842344 3.442647 10.483797 7.719864 48 H 5.885571 6.796035 4.133429 11.228554 6.765431 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436315 1.547783 0.000000 14 C 4.696377 2.529180 1.560433 0.000000 15 C 5.865361 3.896806 2.549785 1.529047 0.000000 16 C 5.366275 2.891889 2.504235 1.499542 2.477738 17 C 7.055570 4.643971 4.773103 3.903977 4.683666 18 C 6.702924 4.263239 4.239923 3.656831 4.326621 19 C 10.730911 8.838401 8.884829 8.882447 9.191981 20 C 7.543683 5.242802 5.251827 4.913121 5.438538 21 C 8.526990 6.306731 6.508823 6.130940 6.726411 22 C 9.481667 7.379035 7.568515 7.321342 7.830202 23 C 9.563760 7.550176 7.588020 7.508989 7.869140 24 C 8.701040 6.691057 6.546012 6.559000 6.807609 25 C 7.655375 5.490851 5.291790 5.200808 5.507414 26 C 3.285392 2.527529 1.516868 2.516051 3.004684 27 C 4.012952 3.634663 2.525448 3.555497 3.569365 28 C 4.594260 4.770253 3.793312 4.696532 4.573522 29 C 4.610223 5.105791 4.333937 5.072113 5.081780 30 C 3.982735 4.384469 3.832075 4.406080 4.702686 31 C 3.267995 3.082677 2.547075 3.133268 3.707953 32 H 3.122398 4.452602 5.121447 6.637240 7.566275 33 H 1.077265 2.825046 3.696271 4.708095 5.894005 34 H 4.693604 2.632547 1.919702 2.485204 3.015899 35 H 4.637694 2.754617 2.157689 1.089726 2.154199 36 H 7.921224 5.584554 5.822974 4.937064 5.689259 37 H 8.699830 6.482688 6.813195 6.306011 7.011210 38 H 10.306169 8.250328 8.534678 8.253748 8.806863 39 H 9.006967 7.137777 6.876264 7.026587 7.142731 40 H 7.115731 4.987048 4.558884 4.567105 4.734429 41 H 4.517755 3.892139 2.721474 3.781400 3.656758 42 H 5.433601 6.152781 5.413272 6.115518 6.038219 43 H 4.441318 5.042813 4.676275 5.094425 5.453779 44 H 2.642318 1.086435 2.182589 2.664608 4.135039 45 H 3.274049 1.087406 2.157156 2.844978 4.211321 46 H 6.178733 4.173372 2.770777 2.157402 1.088295 47 H 6.753100 4.686827 3.498804 2.163998 1.088418 48 H 5.816554 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598631 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713988 3.015914 2.496426 3.708662 1.398727 22 C 5.964504 4.393017 3.763987 2.446815 2.417087 23 C 6.305803 5.195765 4.257615 1.427237 2.791573 24 C 5.520896 4.937782 3.753298 2.446975 2.417452 25 C 4.140233 3.760638 2.478907 3.709735 1.398107 26 C 3.835226 6.192165 5.724319 10.263401 6.737373 27 C 4.829022 7.189601 6.533416 10.541569 7.367421 28 C 6.072251 8.468130 7.877778 11.884948 8.743557 29 C 6.522443 8.910949 8.509079 12.905197 9.520549 30 C 5.828073 8.133094 7.910509 12.686975 9.048362 31 C 4.498947 6.780105 6.559996 11.430309 7.715597 32 H 7.054990 8.491493 7.722531 10.091711 8.026183 33 H 5.476290 7.188375 7.020950 11.444626 8.013707 34 H 2.477795 4.222192 3.211612 7.092535 3.809383 35 H 2.117408 4.259054 4.326420 9.774868 5.691087 36 H 3.478919 1.076091 2.207046 6.598471 2.933861 37 H 4.824923 2.719831 2.721746 4.570932 2.155494 38 H 6.851603 5.051568 4.634997 2.666802 3.396735 39 H 6.157434 5.875399 4.619373 2.667673 3.397083 40 H 3.755494 4.031173 2.676362 4.581131 2.144025 41 H 4.849687 7.105758 6.273064 9.809494 6.926045 42 H 7.579713 9.970715 9.581139 13.927790 10.589092 43 H 6.472938 8.681437 8.600562 13.558822 9.809224 44 H 3.045699 4.663167 4.600444 9.538724 5.745214 45 H 2.629416 3.927521 3.453230 7.856578 4.313506 46 H 2.745255 4.784262 4.142021 8.473444 5.015589 47 H 2.699370 4.527239 4.395814 9.380047 5.560163 48 H 3.427709 5.714055 5.375583 10.150991 6.475625 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404398 1.382375 0.000000 26 C 8.015913 9.055269 9.003815 7.891229 6.680176 27 C 8.708982 9.622364 9.375598 8.147223 7.054303 28 C 10.085915 11.003945 10.739458 9.492774 8.420468 29 C 10.820849 11.835733 11.699297 10.512286 9.362621 30 C 10.278493 11.387198 11.411159 10.322172 9.090528 31 C 8.922171 10.050157 10.129326 9.089879 7.830300 32 H 8.945921 9.509459 9.230345 8.339559 7.699723 33 H 8.979027 10.029846 10.218240 9.385270 8.257451 34 H 5.153458 6.031267 5.848693 4.709235 3.525517 35 H 6.801677 8.063665 8.378199 7.512118 6.140202 36 H 2.910887 4.235712 5.266986 5.287553 4.292791 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150517 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290055 9.091652 8.712543 7.427739 6.432346 42 H 11.895517 12.901773 12.739632 11.533212 10.403160 43 H 10.988170 12.147129 12.256042 11.217127 9.955622 44 H 6.706061 7.876872 8.209142 7.450293 6.202389 45 H 5.305813 6.352973 6.569291 5.800828 4.634867 46 H 6.365118 7.340209 7.213000 6.060429 4.840759 47 H 6.750577 7.894998 8.042813 7.080924 5.780467 48 H 7.781868 8.869198 8.853059 7.736142 6.466574 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385749 1.380328 32 H 5.149638 5.149253 5.730219 6.281060 6.275921 33 H 3.380901 4.288200 4.715969 4.429854 3.545395 34 H 3.182047 3.591197 4.972925 5.854771 5.615181 35 H 2.708618 3.937672 4.875913 4.948124 4.036925 36 H 7.235134 8.258238 9.529976 9.937618 9.111302 37 H 8.324003 9.154089 10.513244 11.133281 10.468575 38 H 10.034917 10.648851 12.031293 12.830918 12.334192 39 H 8.109392 8.183246 9.480709 10.594527 10.544402 40 H 5.853424 6.107304 7.455456 8.452911 8.277077 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400768 3.862819 3.371301 2.159251 1.079847 44 H 2.896230 4.194358 5.172793 5.233391 4.260439 45 H 3.444036 4.433394 5.669206 6.124979 5.452128 46 H 3.360001 3.612944 4.718056 5.485951 5.324526 47 H 3.996494 4.612448 5.524006 5.913594 5.448410 48 H 2.664218 3.039705 3.796367 4.215543 3.950406 31 32 33 34 35 31 C 0.000000 32 H 5.733507 0.000000 33 H 2.922991 4.152120 0.000000 34 H 4.416674 5.373876 5.236172 0.000000 35 H 2.802295 7.008364 4.401454 3.493622 0.000000 36 H 7.761633 9.337865 8.024391 5.258283 5.199080 37 H 9.094289 9.389651 9.049171 5.699773 6.827048 38 H 10.982682 10.326590 10.833265 7.060556 8.936079 39 H 9.384636 8.349571 9.759155 4.970018 8.039358 40 H 7.073589 7.171819 7.730685 2.701213 5.585699 41 H 3.358152 5.069566 4.986141 3.153178 4.414159 42 H 3.376682 6.966434 5.203431 6.903963 5.945640 43 H 2.129215 6.956002 3.776890 6.532769 4.528226 44 H 2.969385 5.152374 2.546139 3.532453 2.452460 45 H 4.131319 4.677431 3.708988 2.391556 3.254596 46 H 4.352971 7.437634 6.384534 2.558642 3.053945 47 H 4.501065 8.581891 6.690652 3.844829 2.509811 48 H 3.199773 7.601578 5.768417 3.657285 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266490 0.000000 38 H 4.687849 2.450183 0.000000 39 H 6.302271 4.943056 4.290438 0.000000 40 H 4.766386 4.285163 4.942096 2.466783 0.000000 41 H 8.179008 8.846174 10.141876 7.359679 5.433482 42 H 10.992789 12.211366 13.901711 11.576814 9.474466 43 H 9.606769 11.093484 13.060347 11.493228 9.188457 44 H 5.523684 6.714034 8.682951 7.990031 5.784102 45 H 4.824700 5.494410 7.201992 6.325334 4.279374 46 H 5.801816 6.805591 8.361147 6.284898 3.967179 47 H 5.430305 6.940073 8.820094 7.494061 5.126240 48 H 6.718572 8.074002 9.858507 7.989541 5.623301 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653852 6.242863 4.712686 0.000000 45 H 4.477380 7.181872 6.118686 1.767529 0.000000 46 H 3.373982 6.437824 6.188003 4.650861 4.329035 47 H 4.722754 6.817265 6.074880 4.768521 4.904857 48 H 3.317559 5.104875 4.705934 4.427622 4.775497 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390041 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4042508824 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3644057370 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000017 0.000000 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1993 1019. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3092 1661. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000032 0.000004286 0.000001427 2 9 0.000002399 0.000003559 0.000001643 3 9 -0.000001780 -0.000001413 -0.000000789 4 8 -0.000000849 -0.000000910 -0.000000460 5 7 0.000003866 -0.000000891 0.000000301 6 7 0.000003671 -0.000002935 -0.000000422 7 7 0.000005754 -0.000002323 0.000000253 8 7 -0.000001175 0.000000858 0.000000145 9 7 -0.000003221 -0.000006316 -0.000002696 10 6 0.000004859 -0.000003694 -0.000000282 11 6 0.000004996 -0.000000437 0.000000711 12 6 0.000002362 0.000000409 0.000000566 13 6 0.000000450 0.000000600 0.000000285 14 6 -0.000000874 0.000002503 0.000000778 15 6 -0.000002976 0.000002797 0.000000419 16 6 -0.000000789 0.000002473 0.000000660 17 6 -0.000000368 0.000002917 0.000000913 18 6 -0.000001002 0.000001135 0.000000208 19 6 -0.000003012 -0.000004965 -0.000002359 20 6 -0.000001459 -0.000000450 -0.000000391 21 6 -0.000000958 -0.000000404 -0.000000306 22 6 -0.000001292 -0.000001937 -0.000000942 23 6 -0.000002362 -0.000003504 -0.000001605 24 6 -0.000002926 -0.000003593 -0.000001605 25 6 -0.000002441 -0.000002074 -0.000001110 26 6 0.000000287 0.000000906 0.000000344 27 6 -0.000000727 -0.000000371 -0.000000332 28 6 -0.000000704 -0.000000247 -0.000000115 29 6 0.000000295 0.000001254 0.000000451 30 6 0.000001374 0.000002515 0.000001015 31 6 0.000001284 0.000002284 0.000001093 32 1 0.000005160 -0.000005160 -0.000000860 33 1 0.000005384 0.000000743 0.000001256 34 1 -0.000001003 -0.000000919 -0.000000488 35 1 -0.000000023 0.000003828 0.000001282 36 1 -0.000000134 0.000003497 0.000001170 37 1 -0.000000180 0.000000833 0.000000241 38 1 -0.000001016 -0.000001831 -0.000000824 39 1 -0.000003703 -0.000004783 -0.000002289 40 1 -0.000002867 -0.000002094 -0.000001238 41 1 -0.000001593 -0.000001501 -0.000000815 42 1 0.000000266 0.000001345 0.000000502 43 1 0.000002190 0.000003639 0.000001630 44 1 0.000003135 0.000001846 0.000001180 45 1 0.000002389 0.000000006 0.000000451 46 1 -0.000003825 0.000001506 -0.000000166 47 1 -0.000003783 0.000004044 0.000000710 48 1 -0.000003114 0.000002971 0.000000459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006316 RMS 0.000002236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000044 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= -2.05D-11 DEPred=-3.12D-12 R= 6.56D+00 Trust test= 6.56D+00 RLast= 4.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-4.16784586D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052724D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002982 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 -0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 -0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65389 -0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 -0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 -0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 -0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 -0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 -0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 -0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 -0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 -0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 -0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85595 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.988882D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901839 8.101468 6.704196 2 9 0 -1.704621 11.027362 3.033250 3 9 0 2.317927 9.179452 -0.077773 4 8 0 1.178729 8.316897 4.486445 5 7 0 1.080395 11.284854 4.982750 6 7 0 2.362989 11.070276 5.339845 7 7 0 2.165357 13.019818 4.214715 8 7 0 -0.479053 7.325819 6.511557 9 7 0 3.573587 4.012778 12.031503 10 6 0 2.969495 12.137811 4.858345 11 6 0 0.983815 12.443677 4.310779 12 6 0 0.046628 10.313037 5.239234 13 6 0 0.063802 9.133614 4.237087 14 6 0 -1.256563 8.316966 4.394164 15 6 0 -1.258386 7.086938 3.485862 16 6 0 -1.425892 7.893472 5.822662 17 6 0 -2.170082 7.374655 8.070925 18 6 0 -0.876432 7.028208 7.795196 19 6 0 2.818874 4.523993 11.315294 20 6 0 0.069649 6.386334 8.713028 21 6 0 -0.205987 6.278603 10.080089 22 6 0 0.689046 5.667164 10.935965 23 6 0 1.889058 5.153219 10.434089 24 6 0 2.177851 5.258761 9.070993 25 6 0 1.273021 5.869922 8.223216 26 6 0 0.190200 9.631056 2.809689 27 6 0 1.219918 9.176784 1.992222 28 6 0 1.314263 9.633887 0.690921 29 6 0 0.417209 10.536746 0.151828 30 6 0 -0.612054 11.000293 0.959355 31 6 0 -0.703509 10.541401 2.257955 32 1 0 4.029048 12.287946 4.982847 33 1 0 0.047235 12.817226 3.931596 34 1 0 1.001548 7.861350 5.326688 35 1 0 -2.084777 8.971389 4.123432 36 1 0 -2.727154 7.231291 8.980369 37 1 0 -1.121320 6.686808 10.484317 38 1 0 0.469765 5.590360 11.990853 39 1 0 3.104859 4.860931 8.684484 40 1 0 1.490005 5.946566 7.168349 41 1 0 1.939325 8.473078 2.378990 42 1 0 0.526713 10.869018 -0.869537 43 1 0 -1.338835 11.711832 0.596627 44 1 0 -0.907934 10.830781 5.206132 45 1 0 0.197131 9.919335 6.241630 46 1 0 -0.406010 6.452273 3.720468 47 1 0 -2.172326 6.512830 3.626465 48 1 0 -1.194024 7.384736 2.440856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844588 0.000000 3 F 8.625724 5.410557 0.000000 4 O 4.649286 4.215697 4.782662 0.000000 5 N 5.381033 3.409277 5.618994 3.010774 0.000000 6 N 6.196264 4.676289 5.738277 3.116385 1.348558 7 N 7.487600 4.510262 5.761696 4.812976 2.185662 8 N 2.551202 5.225137 7.394479 2.798492 4.521404 9 N 9.328918 12.571095 13.225194 9.010476 10.429957 10 C 7.360149 5.139205 5.791519 4.236099 2.076466 11 C 6.299328 3.296318 5.629778 4.135113 1.343035 12 C 3.966184 2.905769 5.891890 2.415144 1.441834 13 C 3.993367 2.857066 4.868387 1.404375 2.493453 14 C 2.844226 3.065794 5.789567 2.437040 3.823110 15 C 3.753383 3.991357 5.465174 2.907490 5.033197 16 C 1.731700 4.204733 7.105284 2.957840 4.299814 17 C 1.712212 6.239959 9.476328 4.995082 5.949124 18 C 2.538590 6.273377 8.764440 4.102711 5.464253 19 C 8.172339 11.460719 12.317720 7.981816 9.425109 20 C 3.975781 7.546327 9.493916 4.777147 6.239558 21 C 4.689042 8.628706 10.861271 6.112359 7.259490 22 C 6.060376 9.844505 11.674410 6.989791 8.194655 23 C 6.749591 10.109032 11.264711 6.774061 8.244270 24 C 6.283785 9.208946 9.954464 5.600761 7.364234 25 C 4.971587 7.899449 8.997290 4.467666 6.313416 26 C 5.202647 2.364317 3.615052 2.348556 2.872227 27 C 6.351999 3.614043 2.343183 2.638608 3.661514 28 C 7.502220 4.067178 1.343407 4.019806 4.604365 29 C 7.738229 3.611850 2.346847 4.929153 4.933284 30 C 6.830044 2.344243 3.602206 4.779945 4.374136 31 C 5.527657 1.356269 4.054578 3.668433 3.340590 32 H 8.278094 6.185867 6.180658 4.913243 3.114602 33 H 6.214718 2.660758 5.870646 4.673446 2.126148 34 H 4.146278 4.754665 5.716506 0.972072 3.441641 35 H 2.843360 2.357974 6.089106 3.348225 4.013585 36 H 2.443089 7.129092 10.549792 6.052257 6.849071 37 H 4.411442 8.642861 11.384174 6.627358 7.500454 38 H 6.754415 10.701757 12.725919 8.015783 9.050616 39 H 7.106549 9.648442 9.800308 5.768640 7.685576 40 H 4.913994 7.288290 7.977674 3.592766 5.782901 41 H 6.502490 4.497863 2.584180 2.245945 3.927265 42 H 8.762176 4.498407 2.586498 5.968667 5.893110 43 H 7.264992 2.557231 4.498852 5.744075 5.027231 44 H 3.697162 2.322664 6.407239 3.345403 2.051715 45 H 3.622461 3.890769 6.706717 2.571384 2.056594 46 H 4.225120 4.805216 5.411467 2.564165 5.211199 47 H 3.539546 4.577297 6.402704 3.901768 5.932277 48 H 4.648270 3.725637 4.679561 3.268534 5.181229 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844695 6.685059 0.000000 9 N 9.800617 12.008832 7.607229 0.000000 10 C 1.318834 1.356036 6.146614 10.855196 0.000000 11 C 2.201665 1.318032 5.759850 11.721627 2.082381 12 C 2.439070 3.586825 3.289168 9.913003 3.466703 13 C 3.202030 4.418101 2.955678 9.964661 4.225425 14 C 4.645018 5.818811 2.463787 10.009262 5.716108 15 C 5.693733 6.888564 3.133569 10.287196 6.728299 16 C 4.967979 6.462352 1.301272 8.865905 6.185770 17 C 6.454854 8.095322 2.300781 7.744555 7.708669 18 C 5.732443 7.613916 1.376304 6.844105 7.037350 19 C 8.875114 11.091635 6.465481 1.159261 9.984243 20 C 6.211045 8.284318 2.455643 5.378069 7.506476 21 C 7.213160 9.244991 3.729028 4.819456 8.466440 22 C 7.956900 10.070562 4.867338 3.501110 9.165544 23 C 7.822244 10.031966 5.070937 2.586498 9.002267 24 C 6.908650 9.155195 4.228780 3.502166 8.105210 25 C 6.045291 8.245324 2.849417 4.821269 7.313468 26 C 3.632362 4.166419 4.412011 11.316104 4.266766 27 C 4.012294 4.538969 5.170780 11.532297 4.476982 28 C 4.977502 4.960444 6.513292 12.857302 5.135840 29 C 5.566528 5.072348 7.180494 13.915874 5.588280 30 C 5.295703 4.731792 6.659309 13.745450 5.415123 31 C 4.379631 4.266363 5.336991 12.507546 4.775093 32 H 2.094259 2.144530 6.876237 10.879770 1.077355 33 H 3.224549 2.146542 6.090051 12.472447 3.140075 34 H 3.485814 5.403770 1.970505 8.147480 4.730780 35 H 5.066321 5.870413 3.315025 10.915241 6.009326 36 H 7.341715 8.952942 3.340348 7.705036 8.574196 37 H 7.603998 9.498272 4.074759 5.620175 8.837407 38 H 8.823247 10.887617 5.825355 3.481971 9.999522 39 H 7.091752 9.350345 4.862274 3.484480 8.222570 40 H 5.509803 7.694865 2.492169 5.633037 6.771745 41 H 3.961261 4.908545 4.923705 10.758071 4.542986 42 H 6.478336 5.758533 8.249022 14.924084 6.354970 43 H 6.050885 5.203916 7.413685 14.634333 6.074982 44 H 3.282404 3.901269 3.764683 10.637428 4.106548 45 H 2.613202 4.194675 2.693772 8.933672 3.810659 46 H 5.622783 7.070280 2.925507 9.532136 6.709258 47 H 6.653951 7.842348 3.442655 10.483817 7.719861 48 H 5.885549 6.796041 4.133432 11.228567 6.765417 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436330 1.547783 0.000000 14 C 4.696380 2.529180 1.560433 0.000000 15 C 5.865373 3.896805 2.549785 1.529047 0.000000 16 C 5.366269 2.891886 2.504235 1.499542 2.477739 17 C 7.055547 4.643960 4.773100 3.903977 4.683671 18 C 6.702908 4.263225 4.239919 3.656831 4.326627 19 C 10.730894 8.838377 8.884822 8.882448 9.191994 20 C 7.543666 5.242783 5.251822 4.913121 5.438547 21 C 8.526939 6.306691 6.508805 6.130936 6.726424 22 C 9.481619 7.378997 7.568499 7.321339 7.830216 23 C 9.563743 7.550153 7.588014 7.508990 7.869151 24 C 8.701056 6.691054 6.546017 6.559005 6.807617 25 C 7.655394 5.490853 5.291798 5.200813 5.507420 26 C 3.285412 2.527528 1.516868 2.516052 3.004688 27 C 4.012984 3.634662 2.525448 3.555499 3.569371 28 C 4.594288 4.770251 3.793312 4.696535 4.573530 29 C 4.610238 5.105788 4.333937 5.072115 5.081789 30 C 3.982737 4.384466 3.832074 4.406081 4.702694 31 C 3.267996 3.082674 2.547075 3.133268 3.707959 32 H 3.122398 4.452602 5.121439 6.637237 7.566268 33 H 1.077265 2.825044 3.696294 4.708099 5.894024 34 H 4.693624 2.632545 1.919702 2.485207 3.015901 35 H 4.637687 2.754618 2.157690 1.089726 2.154199 36 H 7.921195 5.584543 5.822971 4.937064 5.689264 37 H 8.699753 6.482634 6.813168 6.306002 7.011224 38 H 10.306102 8.250279 8.534656 8.253743 8.806880 39 H 9.007006 7.137787 6.876278 7.026594 7.142737 40 H 7.115784 4.987073 4.558907 4.567114 4.734429 41 H 4.517794 3.892139 2.721474 3.781402 3.656762 42 H 5.433614 6.152778 5.413272 6.115521 6.038229 43 H 4.441308 5.042810 4.676274 5.094426 5.453787 44 H 2.642310 1.086435 2.182589 2.664602 4.135034 45 H 3.274043 1.087406 2.157157 2.844985 4.211325 46 H 6.178754 4.173372 2.770778 2.157402 1.088295 47 H 6.753106 4.686827 3.498805 2.163998 1.088418 48 H 5.816569 4.236164 2.804844 2.165266 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598629 5.684846 0.000000 20 C 3.586408 2.530903 1.466113 4.218809 0.000000 21 C 4.713985 3.015915 2.496426 3.708662 1.398726 22 C 5.964501 4.393017 3.763986 2.446815 2.417086 23 C 6.305803 5.195763 4.257614 1.427237 2.791572 24 C 5.520898 4.937780 3.753298 2.446974 2.417452 25 C 4.140235 3.760635 2.478907 3.709735 1.398107 26 C 3.835226 6.192162 5.724317 10.263398 6.737371 27 C 4.829024 7.189603 6.533420 10.541575 7.367426 28 C 6.072254 8.468131 7.877781 11.884956 8.743562 29 C 6.522444 8.910947 8.509079 12.905199 9.520549 30 C 5.828072 8.133088 7.910504 12.686970 9.048358 31 C 4.498945 6.780098 6.559989 11.430301 7.715589 32 H 7.055003 8.491517 7.722557 10.091748 8.026214 33 H 5.476275 7.188331 7.020918 11.444593 8.013673 34 H 2.477799 4.222197 3.211614 7.092534 3.809384 35 H 2.117408 4.259053 4.326419 9.774866 5.691085 36 H 3.478919 1.076091 2.207045 6.598467 2.933859 37 H 4.824917 2.719834 2.721745 4.570932 2.155494 38 H 6.851600 5.051569 4.634997 2.666802 3.396734 39 H 6.157438 5.875395 4.619373 2.667672 3.397083 40 H 3.755499 4.031168 2.676361 4.581131 2.144024 41 H 4.849692 7.105764 6.273072 9.809507 6.926055 42 H 7.579714 9.970713 9.581139 13.927794 10.589094 43 H 6.472936 8.681428 8.600555 13.558813 9.809216 44 H 3.045682 4.663139 4.600414 9.538687 5.745180 45 H 2.629422 3.927519 3.453218 7.856547 4.313485 46 H 2.745256 4.784267 4.142029 8.473460 5.015601 47 H 2.699373 4.527247 4.395824 9.380066 5.560178 48 H 3.427709 5.714059 5.375587 10.151003 6.475633 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398588 0.000000 24 C 2.782271 2.421044 1.397344 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015898 9.055255 9.003812 7.891239 6.680188 27 C 8.708975 9.622359 9.375604 8.147241 7.054321 28 C 10.085909 11.003941 10.739465 9.492793 8.420487 29 C 10.820837 11.835723 11.699299 10.512302 9.362637 30 C 10.278474 11.387180 11.411154 10.322181 9.090538 31 C 8.922149 10.050137 10.129318 9.089885 7.830308 32 H 8.945926 9.509468 9.230381 8.339623 7.699786 33 H 8.978957 10.029780 10.218206 9.385271 8.257456 34 H 5.153450 6.031260 5.848692 4.709244 3.525530 35 H 6.801670 8.063659 8.378197 7.512121 6.140206 36 H 2.910891 4.235714 5.266983 5.287548 4.292786 37 H 1.080678 2.126284 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861934 3.384332 2.136881 1.079676 41 H 8.290055 9.091654 8.712555 7.427761 6.432368 42 H 11.895506 12.901764 12.739635 11.533229 10.403177 43 H 10.988147 12.147108 12.256034 11.217133 9.955630 44 H 6.706006 7.876819 8.209106 7.450277 6.202378 45 H 5.305770 6.352930 6.569261 5.800818 4.634864 46 H 6.365135 7.340227 7.213015 6.060439 4.840766 47 H 6.750601 7.895023 8.042831 7.080933 5.780473 48 H 7.781879 8.869210 8.853070 7.736151 6.466580 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380329 32 H 5.149605 5.149211 5.730158 6.280989 6.275855 33 H 3.380945 4.288261 4.716034 4.429912 3.545437 34 H 3.182048 3.591200 4.972928 5.854773 5.615182 35 H 2.708616 3.937671 4.875911 4.948122 4.036923 36 H 7.235131 8.258240 9.529978 9.937615 9.111294 37 H 8.323977 9.154073 10.513227 11.133257 10.468543 38 H 10.034897 10.648840 12.031283 12.830901 12.334166 39 H 8.109411 8.183274 9.480738 10.594553 10.544422 40 H 5.853450 6.107335 7.455488 8.452941 8.277101 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158441 43 H 3.400767 3.862819 3.371301 2.159251 1.079847 44 H 2.896235 4.194363 5.172798 5.233397 4.260445 45 H 3.444034 4.433390 5.669200 6.124975 5.452126 46 H 3.360007 3.612954 4.718068 5.485964 5.324536 47 H 3.996496 4.612453 5.524013 5.913602 5.448417 48 H 2.664220 3.039708 3.796374 4.215553 3.950416 31 32 33 34 35 31 C 0.000000 32 H 5.733459 0.000000 33 H 2.923024 4.152120 0.000000 34 H 4.416674 5.373894 5.236191 0.000000 35 H 2.802292 7.008352 4.401447 3.493624 0.000000 36 H 7.761625 9.337891 8.024339 5.258287 5.199079 37 H 9.094255 9.389633 9.049071 5.699759 6.827035 38 H 10.982654 10.326583 10.833178 7.060545 8.936071 39 H 9.384652 8.349659 9.759182 4.970033 8.039365 40 H 7.073611 7.171907 7.730725 2.701241 5.585708 41 H 3.358152 5.069539 4.986202 3.153183 4.414158 42 H 3.376682 6.966354 5.203488 6.903965 5.945638 43 H 2.129216 6.955932 3.776917 6.532769 4.528224 44 H 2.969390 5.152375 2.546124 3.532446 2.452456 45 H 4.131317 4.677440 3.708975 2.391549 3.254607 46 H 4.352978 7.437635 6.384562 2.558644 3.053945 47 H 4.501069 8.581886 6.690662 3.844832 2.509811 48 H 3.199780 7.601557 5.768447 3.657284 2.478300 36 37 38 39 40 36 H 0.000000 37 H 2.266501 0.000000 38 H 4.687853 2.450184 0.000000 39 H 6.302264 4.943056 4.290438 0.000000 40 H 4.766378 4.285162 4.942096 2.466784 0.000000 41 H 8.179014 8.846165 10.141873 7.359710 5.433518 42 H 10.992786 12.211342 13.901694 11.576842 9.474496 43 H 9.606759 11.093448 13.060316 11.493246 9.188479 44 H 5.523655 6.713962 8.682887 7.990028 5.784113 45 H 4.824698 5.494354 7.201939 6.325336 4.279395 46 H 5.801822 6.805609 8.361169 6.284904 3.967177 47 H 5.430314 6.940101 8.820124 7.494065 5.126233 48 H 6.718577 8.074011 9.858521 7.989548 5.623303 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653856 6.242869 4.712691 0.000000 45 H 4.477375 7.181867 6.118684 1.767529 0.000000 46 H 3.373991 6.437838 6.188013 4.650855 4.329036 47 H 4.722758 6.817273 6.074886 4.768515 4.904863 48 H 3.317558 5.104886 4.705944 4.427621 4.775499 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390045 0.0703934 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4048675256 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3650223715 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000047 -0.000000 -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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 98. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3090 1578. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 98. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3328 2861. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000036 0.000004383 0.000001553 2 9 0.000002406 0.000003488 0.000001603 3 9 -0.000001730 -0.000001455 -0.000000825 4 8 -0.000000586 -0.000001067 -0.000000495 5 7 0.000003474 -0.000000940 0.000000379 6 7 0.000003506 -0.000002838 -0.000000201 7 7 0.000005858 -0.000002277 0.000000319 8 7 -0.000001229 0.000000984 -0.000000026 9 7 -0.000003231 -0.000006348 -0.000002706 10 6 0.000004900 -0.000003489 -0.000000545 11 6 0.000005105 -0.000000973 0.000000558 12 6 0.000002558 0.000000567 0.000000656 13 6 -0.000000079 0.000000866 0.000000309 14 6 -0.000000700 0.000002624 0.000000625 15 6 -0.000003111 0.000002763 0.000000394 16 6 -0.000000634 0.000002348 0.000000769 17 6 -0.000000384 0.000002924 0.000000931 18 6 -0.000001009 0.000001139 0.000000273 19 6 -0.000002899 -0.000004988 -0.000002289 20 6 -0.000001520 -0.000000440 -0.000000488 21 6 -0.000000963 -0.000000402 -0.000000236 22 6 -0.000001505 -0.000001890 -0.000000888 23 6 -0.000002330 -0.000003554 -0.000001535 24 6 -0.000002926 -0.000003511 -0.000001789 25 6 -0.000002385 -0.000002053 -0.000001169 26 6 0.000000361 0.000000802 0.000000352 27 6 -0.000000807 -0.000000425 -0.000000130 28 6 -0.000000790 -0.000000100 -0.000000304 29 6 0.000000307 0.000001193 0.000000492 30 6 0.000001288 0.000002497 0.000001241 31 6 0.000001356 0.000002376 0.000000906 32 1 0.000005169 -0.000005180 -0.000000811 33 1 0.000005476 0.000000914 0.000001240 34 1 -0.000001046 -0.000000915 -0.000000515 35 1 0.000000011 0.000003757 0.000001315 36 1 -0.000000137 0.000003456 0.000001165 37 1 -0.000000179 0.000000761 0.000000240 38 1 -0.000001028 -0.000001871 -0.000000818 39 1 -0.000003653 -0.000004780 -0.000002296 40 1 -0.000002843 -0.000002087 -0.000001212 41 1 -0.000001558 -0.000001521 -0.000000761 42 1 0.000000281 0.000001331 0.000000497 43 1 0.000002191 0.000003629 0.000001628 44 1 0.000003278 0.000001844 0.000001222 45 1 0.000002368 -0.000000040 0.000000390 46 1 -0.000003778 0.000001497 -0.000000165 47 1 -0.000003741 0.000004079 0.000000711 48 1 -0.000003076 0.000002921 0.000000437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006348 RMS 0.000002236 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 0.000000056 Search for a local minimum. Step number 198 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 DE= 1.91D-11 DEPred=-1.99D-11 R=-9.60D-01 Trust test=-9.60D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-6.25618908D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052726D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003437 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65389 R6 1.83695 -0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 -0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05306 R20 2.05490 -0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 -0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 -0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 -0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 -0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 -0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 -0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 -0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 -0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 -0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85596 -0.00000 0.00000 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D102 -0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D103 -0.00195 -0.00000 0.00000 0.00000 0.00000 -0.00195 D104 3.13706 -0.00000 0.00000 0.00000 0.00000 3.13706 D105 0.02911 -0.00000 0.00000 0.00000 0.00000 0.02911 D106 -3.13400 0.00000 0.00000 0.00000 0.00000 -3.13400 D107 -3.11849 -0.00000 0.00000 -0.00000 -0.00000 -3.11849 D108 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D109 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D110 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D111 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D112 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D113 -3.13831 -0.00000 0.00000 -0.00000 -0.00000 -3.13831 D114 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00169 D115 0.00455 0.00000 0.00000 -0.00000 -0.00000 0.00455 D116 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D117 -0.00481 -0.00000 0.00000 -0.00000 -0.00000 -0.00481 D118 3.13355 0.00000 0.00000 0.00000 0.00000 3.13356 D119 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12212 0.00000 0.00000 0.00000 0.00000 3.12212 D122 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D123 -0.01631 0.00000 0.00000 0.00000 0.00000 -0.01631 D124 -3.13658 -0.00000 0.00000 0.00000 0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.718345D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901837 8.101488 6.704212 2 9 0 -1.704633 11.027362 3.033232 3 9 0 2.317921 9.179426 -0.077768 4 8 0 1.178726 8.316922 4.486457 5 7 0 1.080396 11.284868 4.982750 6 7 0 2.362976 11.070296 5.339898 7 7 0 2.165393 13.019799 4.214692 8 7 0 -0.479053 7.325834 6.511565 9 7 0 3.573591 4.012748 12.031481 10 6 0 2.969504 12.137811 4.858382 11 6 0 0.983845 12.443666 4.310733 12 6 0 0.046616 10.313063 5.239228 13 6 0 0.063794 9.133632 4.237091 14 6 0 -1.256566 8.316979 4.394174 15 6 0 -1.258386 7.086946 3.485878 16 6 0 -1.425893 7.893490 5.822674 17 6 0 -2.170079 7.374668 8.070936 18 6 0 -0.876430 7.028219 7.795204 19 6 0 2.818878 4.523971 11.315278 20 6 0 0.069651 6.386337 8.713030 21 6 0 -0.206002 6.278556 10.080084 22 6 0 0.689031 5.667110 10.935954 23 6 0 1.889062 5.153205 10.434080 24 6 0 2.177871 5.258796 9.070991 25 6 0 1.273041 5.869963 8.223220 26 6 0 0.190193 9.631059 2.809688 27 6 0 1.219912 9.176780 1.992227 28 6 0 1.314256 9.633869 0.690920 29 6 0 0.417199 10.536718 0.151817 30 6 0 -0.612065 11.000272 0.959338 31 6 0 -0.703519 10.541395 2.257943 32 1 0 4.029053 12.287945 4.982917 33 1 0 0.047281 12.817209 3.931506 34 1 0 1.001543 7.861374 5.326699 35 1 0 -2.084783 8.971397 4.123439 36 1 0 -2.727150 7.231303 8.980381 37 1 0 -1.121350 6.686726 10.484312 38 1 0 0.469736 5.590266 11.990836 39 1 0 3.104893 4.860997 8.684483 40 1 0 1.490039 5.946644 7.168359 41 1 0 1.939321 8.473081 2.379003 42 1 0 0.526702 10.868978 -0.869552 43 1 0 -1.338848 11.711805 0.596602 44 1 0 -0.907941 10.830813 5.206111 45 1 0 0.197106 9.919366 6.241629 46 1 0 -0.406005 6.452287 3.720487 47 1 0 -2.172322 6.512835 3.626487 48 1 0 -1.194026 7.384737 2.440870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844598 0.000000 3 F 8.625722 5.410557 0.000000 4 O 4.649284 4.215698 4.782660 0.000000 5 N 5.381033 3.409298 5.619003 3.010760 0.000000 6 N 6.196243 4.676323 5.738338 3.116389 1.348558 7 N 7.487611 4.510294 5.761679 4.812943 2.185662 8 N 2.551202 5.225147 7.394470 2.798491 4.521406 9 N 9.328920 12.571115 13.225172 9.010475 10.429974 10 C 7.360139 5.139244 5.791561 4.236084 2.076466 11 C 6.299347 3.296337 5.629739 4.135079 1.343035 12 C 3.966184 2.905773 5.891893 2.415143 1.441834 13 C 3.993366 2.857066 4.868387 1.404376 2.493452 14 C 2.844227 3.065795 5.789563 2.437040 3.823111 15 C 3.753385 3.991354 5.465164 2.907492 5.033197 16 C 1.731700 4.204740 7.105279 2.957838 4.299814 17 C 1.712212 6.239974 9.476322 4.995080 5.949129 18 C 2.538591 6.273392 8.764432 4.102710 5.464259 19 C 8.172340 11.460739 12.317700 7.981815 9.425124 20 C 3.975781 7.546344 9.493904 4.777146 6.239568 21 C 4.689043 8.628741 10.861270 6.112370 7.259531 22 C 6.060377 9.844539 11.674405 6.989801 8.194694 23 C 6.749592 10.109051 11.264694 6.774060 8.244285 24 C 6.283787 9.208948 9.954434 5.600747 7.364218 25 C 4.971589 7.899448 8.997262 4.467650 6.313394 26 C 5.202648 2.364317 3.615052 2.348555 2.872236 27 C 6.351998 3.614043 2.343183 2.638606 3.661520 28 C 7.502220 4.067178 1.343407 4.019803 4.604377 29 C 7.738232 3.611850 2.346847 4.929151 4.933302 30 C 6.830049 2.344242 3.602206 4.779945 4.374158 31 C 5.527662 1.356269 4.054578 3.668433 3.340610 32 H 8.278075 6.185911 6.180728 4.913234 3.114602 33 H 6.214758 2.660761 5.870566 4.673406 2.126149 34 H 4.146271 4.754667 5.716501 0.972072 3.441631 35 H 2.843362 2.357978 6.089107 3.348225 4.013592 36 H 2.443089 7.129108 10.549786 6.052254 6.849076 37 H 4.411444 8.642912 11.384185 6.627379 7.500519 38 H 6.754416 10.701802 12.725921 8.015798 9.050672 39 H 7.106551 9.648431 9.800265 5.768618 7.685540 40 H 4.913996 7.288271 7.977633 3.592732 5.782847 41 H 6.502486 4.497862 2.584180 2.245941 3.927263 42 H 8.762179 4.498407 2.586498 5.968665 5.893130 43 H 7.265000 2.557230 4.498852 5.744074 5.027257 44 H 3.697181 2.322661 6.407234 3.345404 2.051715 45 H 3.622445 3.890768 6.706724 2.571388 2.056592 46 H 4.225122 4.805212 5.411452 2.564166 5.211193 47 H 3.539548 4.577296 6.402694 3.901769 5.932277 48 H 4.648273 3.725632 4.679553 3.268539 5.181232 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844681 6.685055 0.000000 9 N 9.800604 12.008837 7.607229 0.000000 10 C 1.318834 1.356036 6.146600 10.855180 0.000000 11 C 2.201665 1.318032 5.759856 11.721651 2.082380 12 C 2.439069 3.586825 3.289180 9.913032 3.466702 13 C 3.202044 4.418090 2.955681 9.964669 4.225429 14 C 4.645023 5.818809 2.463786 10.009260 5.716111 15 C 5.693745 6.888554 3.133561 10.287177 6.728303 16 C 4.967967 6.462352 1.301272 8.865905 6.185761 17 C 6.454829 8.095334 2.300780 7.744557 7.708655 18 C 5.732423 7.613921 1.376304 6.844106 7.037334 19 C 8.875099 11.091640 6.465481 1.159261 9.984226 20 C 6.211025 8.284323 2.455643 5.378069 7.506459 21 C 7.213167 9.245036 3.729031 4.819456 8.466456 22 C 7.956906 10.070603 4.867340 3.501111 9.165557 23 C 7.822227 10.031971 5.070937 2.586497 9.002249 24 C 6.908607 9.155160 4.228777 3.502166 8.105159 25 C 6.045243 8.245286 2.849413 4.821269 7.313415 26 C 3.632403 4.166414 4.412012 11.316106 4.266793 27 C 4.012344 4.538951 5.170774 11.532288 4.477010 28 C 4.977563 4.960436 6.513286 12.857290 5.135884 29 C 5.566592 5.072359 7.180491 13.915869 5.588337 30 C 5.295760 4.731817 6.659310 13.745455 5.415180 31 C 4.379678 4.266382 5.336995 12.507555 4.775136 32 H 2.094258 2.144530 6.876216 10.879733 1.077355 33 H 3.224549 2.146541 6.090069 12.472489 3.140075 34 H 3.485807 5.403744 1.970501 8.147481 4.730762 35 H 5.066331 5.870425 3.315025 10.915242 6.009338 36 H 7.341687 8.952958 3.340348 7.705040 8.574181 37 H 7.604026 9.498349 4.074766 5.620174 8.837450 38 H 8.823268 10.887682 5.825359 3.481972 9.999555 39 H 7.091690 9.350280 4.862269 3.484480 8.222494 40 H 5.509727 7.694788 2.492161 5.633037 6.771659 41 H 3.961301 4.908513 4.923696 10.758054 4.542999 42 H 6.478403 5.758548 8.249019 14.924077 6.355033 43 H 6.050942 5.203954 7.413689 14.634343 6.075043 44 H 3.282400 3.901276 3.764709 10.637472 4.106548 45 H 2.613188 4.194677 2.693783 8.933710 3.810652 46 H 5.622789 7.070258 2.925498 9.532111 6.709252 47 H 6.653958 7.842343 3.442644 10.483790 7.719864 48 H 5.885574 6.796033 4.133427 11.228548 6.765432 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436313 1.547783 0.000000 14 C 4.696377 2.529180 1.560432 0.000000 15 C 5.865359 3.896806 2.549785 1.529047 0.000000 16 C 5.366275 2.891890 2.504235 1.499542 2.477738 17 C 7.055572 4.643971 4.773103 3.903977 4.683666 18 C 6.702927 4.263242 4.239924 3.656831 4.326619 19 C 10.730917 8.838405 8.884830 8.882446 9.191976 20 C 7.543687 5.242806 5.251828 4.913121 5.438534 21 C 8.527000 6.306738 6.508826 6.130940 6.726407 22 C 9.481676 7.379042 7.568518 7.321342 7.830198 23 C 9.563766 7.550180 7.588021 7.508989 7.869135 24 C 8.701041 6.691059 6.546011 6.558999 6.807604 25 C 7.655374 5.490852 5.291789 5.200807 5.507410 26 C 3.285388 2.527529 1.516868 2.516051 3.004684 27 C 4.012947 3.634664 2.525448 3.555496 3.569364 28 C 4.594255 4.770253 3.793312 4.696532 4.573521 29 C 4.610220 5.105792 4.333937 5.072113 5.081779 30 C 3.982733 4.384470 3.832074 4.406079 4.702686 31 C 3.267994 3.082677 2.547075 3.133268 3.707953 32 H 3.122399 4.452601 5.121448 6.637241 7.566276 33 H 1.077265 2.825046 3.696268 4.708094 5.894002 34 H 4.693602 2.632548 1.919702 2.485203 3.015897 35 H 4.637695 2.754617 2.157689 1.089726 2.154199 36 H 7.921226 5.584554 5.822974 4.937064 5.689259 37 H 8.699844 6.482698 6.813199 6.306013 7.011207 38 H 10.306182 8.250336 8.534682 8.253748 8.806859 39 H 9.006964 7.137777 6.876262 7.026585 7.142726 40 H 7.115725 4.987045 4.558881 4.567103 4.734425 41 H 4.517749 3.892139 2.721473 3.781399 3.656757 42 H 5.433597 6.152781 5.413272 6.115518 6.038219 43 H 4.441317 5.042814 4.676275 5.094425 5.453780 44 H 2.642319 1.086435 2.182589 2.664610 4.135040 45 H 3.274050 1.087406 2.157156 2.844978 4.211321 46 H 6.178730 4.173372 2.770776 2.157402 1.088295 47 H 6.753099 4.686827 3.498804 2.163998 1.088418 48 H 5.816552 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598631 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713988 3.015914 2.496426 3.708662 1.398727 22 C 5.964504 4.393017 3.763987 2.446815 2.417087 23 C 6.305803 5.195765 4.257615 1.427237 2.791573 24 C 5.520896 4.937783 3.753298 2.446974 2.417452 25 C 4.140232 3.760639 2.478907 3.709735 1.398107 26 C 3.835226 6.192165 5.724319 10.263401 6.737374 27 C 4.829021 7.189601 6.533415 10.541566 7.367420 28 C 6.072250 8.468129 7.877777 11.884945 8.743555 29 C 6.522443 8.910949 8.509079 12.905195 9.520548 30 C 5.828074 8.133095 7.910509 12.686975 9.048363 31 C 4.498947 6.780106 6.559997 11.430310 7.715598 32 H 7.054989 8.491489 7.722529 10.091711 8.026182 33 H 5.476291 7.188380 7.020955 11.444634 8.013713 34 H 2.477794 4.222192 3.211611 7.092535 3.809383 35 H 2.117408 4.259055 4.326421 9.774868 5.691087 36 H 3.478919 1.076091 2.207046 6.598471 2.933861 37 H 4.824925 2.719831 2.721747 4.570931 2.155494 38 H 6.851604 5.051567 4.634997 2.666802 3.396735 39 H 6.157433 5.875399 4.619372 2.667672 3.397083 40 H 3.755493 4.031174 2.676362 4.581130 2.144025 41 H 4.849686 7.105757 6.273063 9.809490 6.926043 42 H 7.579713 9.970715 9.581139 13.927788 10.589092 43 H 6.472939 8.681438 8.600563 13.558823 9.809225 44 H 3.045701 4.663170 4.600448 9.538730 5.745219 45 H 2.629415 3.927520 3.453232 7.856583 4.313510 46 H 2.745255 4.784260 4.142018 8.473436 5.015584 47 H 2.699370 4.527238 4.395811 9.380041 5.560159 48 H 3.427709 5.714055 5.375581 10.150985 6.475622 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782291 2.404397 1.382375 0.000000 26 C 8.015915 9.055271 9.003815 7.891227 6.680174 27 C 8.708982 9.622364 9.375596 8.147220 7.054299 28 C 10.085916 11.003945 10.739456 9.492770 8.420464 29 C 10.820851 11.835734 11.699296 10.512283 9.362618 30 C 10.278496 11.387200 11.411159 10.322170 9.090526 31 C 8.922175 10.050160 10.129328 9.089878 7.830299 32 H 8.945924 9.509462 9.230344 8.339554 7.699718 33 H 8.979039 10.029858 10.218247 9.385272 8.257452 34 H 5.153459 6.031269 5.848693 4.709234 3.525515 35 H 6.801678 8.063666 8.378199 7.512117 6.140201 36 H 2.910887 4.235713 5.266986 5.287554 4.292793 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150517 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290054 9.091650 8.712540 7.427734 6.432341 42 H 11.895519 12.901774 12.739630 11.533209 10.403157 43 H 10.988174 12.147133 12.256044 11.217126 9.955620 44 H 6.706070 7.876881 8.209148 7.450296 6.202391 45 H 5.305820 6.352981 6.569296 5.800831 4.634868 46 H 6.365112 7.340202 7.212993 6.060423 4.840754 47 H 6.750571 7.894992 8.042807 7.080919 5.780463 48 H 7.781865 8.869194 8.853054 7.736137 6.466570 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385749 1.380328 32 H 5.149642 5.149257 5.730225 6.281068 6.275928 33 H 3.380894 4.288192 4.715960 4.429846 3.545388 34 H 3.182046 3.591196 4.972924 5.854770 5.615180 35 H 2.708618 3.937672 4.875912 4.948124 4.036925 36 H 7.235134 8.258237 9.529976 9.937618 9.111302 37 H 8.324007 9.154092 10.513246 11.133285 10.468580 38 H 10.034920 10.648852 12.031294 12.830921 12.334196 39 H 8.109388 8.183241 9.480703 10.594522 10.544398 40 H 5.853420 6.107298 7.455450 8.452906 8.277072 41 H 2.141461 1.078118 2.141906 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896230 4.194358 5.172793 5.233391 4.260439 45 H 3.444036 4.433395 5.669206 6.124980 5.452129 46 H 3.360000 3.612943 4.718055 5.485951 5.324526 47 H 3.996494 4.612447 5.524005 5.913594 5.448410 48 H 2.664218 3.039704 3.796366 4.215542 3.950406 31 32 33 34 35 31 C 0.000000 32 H 5.733512 0.000000 33 H 2.922986 4.152119 0.000000 34 H 4.416674 5.373875 5.236170 0.000000 35 H 2.802295 7.008366 4.401455 3.493622 0.000000 36 H 7.761634 9.337860 8.024397 5.258282 5.199081 37 H 9.094295 9.389657 9.049187 5.699776 6.827051 38 H 10.982687 10.326595 10.833281 7.060557 8.936081 39 H 9.384633 8.349564 9.759154 4.970016 8.039356 40 H 7.073585 7.171809 7.730681 2.701209 5.585697 41 H 3.358152 5.069569 4.986133 3.153177 4.414158 42 H 3.376682 6.966443 5.203423 6.903962 5.945640 43 H 2.129215 6.956009 3.776885 6.532769 4.528227 44 H 2.969385 5.152374 2.546141 3.532454 2.452461 45 H 4.131319 4.677429 3.708990 2.391557 3.254595 46 H 4.352971 7.437633 6.384531 2.558640 3.053945 47 H 4.501065 8.581891 6.690651 3.844827 2.509811 48 H 3.199773 7.601580 5.768414 3.657283 2.478302 36 37 38 39 40 36 H 0.000000 37 H 2.266488 0.000000 38 H 4.687849 2.450182 0.000000 39 H 6.302272 4.943056 4.290438 0.000000 40 H 4.766388 4.285163 4.942096 2.466783 0.000000 41 H 8.179007 8.846174 10.141875 7.359672 5.433476 42 H 10.992789 12.211369 13.901713 11.576808 9.474460 43 H 9.606770 11.093491 13.060352 11.493225 9.188453 44 H 5.523686 6.714046 8.682961 7.990032 5.784101 45 H 4.824699 5.494420 7.202001 6.325335 4.279372 46 H 5.801815 6.805586 8.361141 6.284892 3.967175 47 H 5.430304 6.940068 8.820087 7.494057 5.126237 48 H 6.718572 8.073999 9.858503 7.989535 5.623297 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517984 0.000000 44 H 4.653852 6.242863 4.712686 0.000000 45 H 4.477380 7.181872 6.118686 1.767529 0.000000 46 H 3.373981 6.437823 6.188003 4.650861 4.329034 47 H 4.722752 6.817264 6.074880 4.768523 4.904856 48 H 3.317557 5.104874 4.705934 4.427623 4.775496 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390041 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4042551634 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3644100160 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000057 0.000001 0.000004 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 2302 2286. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 3328 2861. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000037 0.000004247 0.000001356 2 9 0.000002413 0.000003581 0.000001653 3 9 -0.000001793 -0.000001399 -0.000000783 4 8 -0.000000977 -0.000000852 -0.000000395 5 7 0.000004061 -0.000000804 0.000000250 6 7 0.000003669 -0.000002945 -0.000000485 7 7 0.000005632 -0.000002264 0.000000098 8 7 -0.000001198 0.000000810 0.000000232 9 7 -0.000003248 -0.000006280 -0.000002731 10 6 0.000004882 -0.000003879 -0.000000079 11 6 0.000004982 -0.000000318 0.000000844 12 6 0.000002376 0.000000351 0.000000555 13 6 0.000000636 0.000000504 0.000000211 14 6 -0.000000936 0.000002492 0.000000841 15 6 -0.000002930 0.000002797 0.000000417 16 6 -0.000000824 0.000002501 0.000000628 17 6 -0.000000323 0.000002911 0.000000925 18 6 -0.000000969 0.000001112 0.000000150 19 6 -0.000002879 -0.000005087 -0.000002201 20 6 -0.000001448 -0.000000442 -0.000000351 21 6 -0.000000952 -0.000000400 -0.000000388 22 6 -0.000001311 -0.000001918 -0.000000923 23 6 -0.000002444 -0.000003441 -0.000001706 24 6 -0.000002909 -0.000003609 -0.000001646 25 6 -0.000002503 -0.000002048 -0.000001083 26 6 0.000000263 0.000000955 0.000000305 27 6 -0.000000735 -0.000000329 -0.000000380 28 6 -0.000000647 -0.000000319 -0.000000048 29 6 0.000000264 0.000001297 0.000000433 30 6 0.000001376 0.000002526 0.000000956 31 6 0.000001278 0.000002214 0.000001162 32 1 0.000005171 -0.000005138 -0.000000874 33 1 0.000005364 0.000000678 0.000001233 34 1 -0.000000975 -0.000000915 -0.000000474 35 1 -0.000000023 0.000003848 0.000001270 36 1 -0.000000134 0.000003514 0.000001177 37 1 -0.000000183 0.000000852 0.000000240 38 1 -0.000001002 -0.000001842 -0.000000809 39 1 -0.000003699 -0.000004784 -0.000002273 40 1 -0.000002873 -0.000002088 -0.000001228 41 1 -0.000001604 -0.000001488 -0.000000846 42 1 0.000000262 0.000001349 0.000000494 43 1 0.000002196 0.000003637 0.000001623 44 1 0.000003051 0.000001836 0.000001163 45 1 0.000002385 0.000000044 0.000000457 46 1 -0.000003848 0.000001508 -0.000000167 47 1 -0.000003805 0.000004032 0.000000710 48 1 -0.000003130 0.000002996 0.000000484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006280 RMS 0.000002237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000064 Search for a local minimum. Step number 199 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 199 DE= 4.00D-11 DEPred=-2.72D-11 R=-1.47D+00 Trust test=-1.47D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-7.43246509D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052725D-03 Quartic linear search produced a step of -0.81869. Iteration 1 RMS(Cart)= 0.00002793 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 -0.00000 0.00000 -0.00000 3.27244 R2 3.23561 -0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 0.00000 0.00000 -0.00000 0.00000 2.56298 R4 2.53867 -0.00000 -0.00000 0.00000 0.00000 2.53867 R5 2.65389 -0.00000 -0.00000 0.00000 -0.00000 2.65388 R6 1.83695 0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 -0.00000 -0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 -0.00000 0.00000 -0.00000 0.00000 2.53797 R9 2.72467 0.00000 0.00000 -0.00000 0.00000 2.72467 R10 2.49224 -0.00000 -0.00000 0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 -0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 0.00000 0.00000 -0.00000 0.00000 2.45905 R14 2.60084 -0.00000 -0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 -0.00000 -0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 0.00000 -0.00000 0.00000 -0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 0.00000 2.03574 R18 2.92489 -0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05306 0.00000 0.00000 -0.00000 0.00000 2.05307 R20 2.05490 0.00000 0.00000 -0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 -0.00000 0.00000 2.94879 R22 2.86647 0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 -0.00000 -0.00000 0.00000 -0.00000 2.88948 R24 2.83372 -0.00000 -0.00000 0.00000 -0.00000 2.83372 R25 2.05928 0.00000 0.00000 -0.00000 0.00000 2.05928 R26 2.05658 -0.00000 -0.00000 0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 -0.00000 0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 -0.00000 -0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 -0.00000 -0.00000 0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 -0.00000 0.00000 -0.00000 2.64204 R35 2.60992 0.00000 0.00000 -0.00000 0.00000 2.60992 R36 2.04219 0.00000 0.00000 -0.00000 0.00000 2.04219 R37 2.64295 -0.00000 -0.00000 0.00000 -0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 -0.00000 -0.00000 0.00000 -0.00000 2.64060 R40 2.61231 0.00000 0.00000 -0.00000 0.00000 2.61231 R41 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 0.00000 0.00000 -0.00000 0.00000 2.62865 R44 2.62655 0.00000 -0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 -0.00000 -0.00000 0.00000 -0.00000 2.61249 R46 2.03735 -0.00000 -0.00000 0.00000 -0.00000 2.03735 R47 2.61198 0.00000 0.00000 -0.00000 0.00000 2.61198 R48 2.62281 -0.00000 -0.00000 0.00000 -0.00000 2.62281 R49 2.04019 0.00000 -0.00000 0.00000 -0.00000 2.04019 R50 2.60844 0.00000 0.00000 -0.00000 0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85595 0.00000 0.00000 -0.00000 -0.00000 1.85595 A3 1.91577 0.00000 0.00000 -0.00000 0.00000 1.91577 A4 2.12652 0.00000 0.00000 -0.00000 0.00000 2.12652 A5 2.23828 -0.00000 -0.00000 0.00000 -0.00000 2.23828 A6 1.78433 -0.00000 -0.00000 0.00000 0.00000 1.78433 A7 1.78512 -0.00000 -0.00000 0.00000 0.00000 1.78512 A8 1.95843 -0.00000 -0.00000 0.00000 -0.00000 1.95843 A9 2.01205 0.00000 0.00000 -0.00000 -0.00000 2.01205 A10 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A11 2.15007 -0.00000 -0.00000 0.00000 -0.00000 2.15007 A12 1.92748 -0.00000 -0.00000 0.00000 -0.00000 1.92748 A13 2.13866 -0.00000 -0.00000 0.00000 -0.00000 2.13866 A14 2.21698 0.00000 0.00000 -0.00000 0.00000 2.21698 A15 1.97194 0.00000 0.00000 -0.00000 0.00000 1.97194 A16 1.87898 -0.00000 -0.00000 -0.00000 -0.00000 1.87898 A17 1.88470 -0.00000 0.00000 0.00000 0.00000 1.88470 A18 1.93174 -0.00000 -0.00000 -0.00000 -0.00000 1.93174 A19 1.89592 -0.00000 0.00000 0.00000 0.00000 1.89592 A20 1.89888 0.00000 -0.00000 0.00000 -0.00000 1.89888 A21 1.91452 -0.00000 0.00000 0.00000 0.00000 1.91452 A22 1.92787 0.00000 -0.00000 -0.00000 -0.00000 1.92787 A23 1.86674 0.00000 0.00000 -0.00000 0.00000 1.86674 A24 1.90099 -0.00000 -0.00000 0.00000 -0.00000 1.90099 A25 1.93940 0.00000 -0.00000 -0.00000 -0.00000 1.93940 A26 1.91438 0.00000 0.00000 -0.00000 0.00000 1.91438 A27 1.94144 0.00000 -0.00000 -0.00000 -0.00000 1.94144 A28 1.91691 -0.00000 -0.00000 0.00000 -0.00000 1.91691 A29 1.87947 -0.00000 -0.00000 0.00000 -0.00000 1.87947 A30 1.91619 0.00000 0.00000 -0.00000 0.00000 1.91619 A31 1.91199 -0.00000 -0.00000 -0.00000 -0.00000 1.91199 A32 1.89700 -0.00000 -0.00000 0.00000 -0.00000 1.89700 A33 1.91786 0.00000 0.00000 -0.00000 0.00000 1.91786 A34 1.92685 0.00000 0.00000 0.00000 0.00000 1.92685 A35 1.92852 -0.00000 -0.00000 0.00000 -0.00000 1.92851 A36 1.89886 -0.00000 -0.00000 0.00000 -0.00000 1.89886 A37 1.89673 0.00000 0.00000 -0.00000 0.00000 1.89673 A38 1.89439 0.00000 -0.00000 -0.00000 -0.00000 1.89439 A39 1.98566 -0.00000 0.00000 -0.00000 -0.00000 1.98566 A40 2.14989 -0.00000 -0.00000 -0.00000 -0.00000 2.14989 A41 2.14761 0.00000 0.00000 0.00000 0.00000 2.14761 A42 1.92937 0.00000 -0.00000 -0.00000 -0.00000 1.92937 A43 2.10588 -0.00000 0.00000 0.00000 0.00000 2.10589 A44 2.24780 -0.00000 -0.00000 -0.00000 -0.00000 2.24779 A45 1.98937 -0.00000 0.00000 0.00000 0.00000 1.98937 A46 2.08545 0.00000 0.00000 -0.00000 0.00000 2.08545 A47 2.20833 -0.00000 -0.00000 0.00000 -0.00000 2.20833 A48 2.11579 -0.00000 -0.00000 0.00000 -0.00000 2.11579 A49 2.09186 0.00000 -0.00000 -0.00000 -0.00000 2.09186 A50 2.07553 -0.00000 0.00000 0.00000 0.00000 2.07553 A51 2.10838 0.00000 -0.00000 -0.00000 -0.00000 2.10838 A52 2.09833 -0.00000 -0.00000 -0.00000 -0.00000 2.09833 A53 2.07639 0.00000 0.00000 0.00000 0.00000 2.07639 A54 2.09019 0.00000 -0.00000 -0.00000 -0.00000 2.09019 A55 2.10031 -0.00000 0.00000 -0.00000 0.00000 2.10031 A56 2.09266 -0.00000 -0.00000 0.00000 -0.00000 2.09266 A57 2.09374 -0.00000 -0.00000 0.00000 -0.00000 2.09374 A58 2.09549 0.00000 -0.00000 -0.00000 -0.00000 2.09549 A59 2.09396 0.00000 0.00000 -0.00000 0.00000 2.09396 A60 2.09020 -0.00000 -0.00000 0.00000 -0.00000 2.09020 A61 2.09272 0.00000 -0.00000 0.00000 -0.00000 2.09272 A62 2.10026 0.00000 0.00000 -0.00000 0.00000 2.10026 A63 2.10810 0.00000 -0.00000 -0.00000 -0.00000 2.10810 A64 2.08179 -0.00000 -0.00000 0.00000 -0.00000 2.08179 A65 2.09327 0.00000 0.00000 -0.00000 0.00000 2.09327 A66 2.10319 0.00000 0.00000 -0.00000 0.00000 2.10319 A67 2.13501 -0.00000 -0.00000 -0.00000 -0.00000 2.13501 A68 2.04497 -0.00000 0.00000 0.00000 0.00000 2.04497 A69 2.08945 0.00000 0.00000 -0.00000 0.00000 2.08945 A70 2.09013 0.00000 0.00000 0.00000 0.00000 2.09013 A71 2.10361 -0.00000 -0.00000 0.00000 -0.00000 2.10361 A72 2.06888 0.00000 0.00000 -0.00000 0.00000 2.06888 A73 2.07449 -0.00000 -0.00000 -0.00000 -0.00000 2.07449 A74 2.13982 0.00000 -0.00000 0.00000 -0.00000 2.13982 A75 2.06295 -0.00000 -0.00000 -0.00000 -0.00000 2.06295 A76 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0.00000 0.00000 3.07635 D10 -0.00823 0.00000 0.00000 -0.00000 0.00000 -0.00823 D11 -3.13780 -0.00000 -0.00000 0.00000 -0.00000 -3.13780 D12 -3.07232 -0.00000 -0.00000 -0.00000 -0.00000 -3.07232 D13 0.08130 -0.00000 -0.00001 0.00000 -0.00001 0.08129 D14 -1.35649 0.00000 0.00003 0.00000 0.00003 -1.35646 D15 2.78831 0.00000 0.00003 0.00000 0.00003 2.78835 D16 0.74078 0.00000 0.00003 0.00000 0.00003 0.74082 D17 1.69922 0.00000 0.00003 0.00000 0.00004 1.69926 D18 -0.43916 0.00000 0.00003 0.00000 0.00004 -0.43912 D19 -2.48669 0.00000 0.00003 0.00000 0.00004 -2.48665 D20 -0.00274 -0.00000 -0.00000 0.00000 -0.00000 -0.00274 D21 3.13065 0.00000 0.00000 -0.00000 0.00000 3.13065 D22 -0.00196 0.00000 0.00000 -0.00000 0.00000 -0.00196 D23 -3.13520 -0.00000 -0.00000 0.00000 0.00000 -3.13520 D24 0.00601 -0.00000 -0.00000 0.00000 -0.00000 0.00600 D25 3.13490 0.00000 0.00000 -0.00000 0.00000 3.13490 D26 -0.00604 -0.00000 -0.00000 0.00000 -0.00000 -0.00604 D27 -3.13897 -0.00000 -0.00001 0.00000 -0.00000 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-0.00000 0.00534 D101 3.13375 0.00000 0.00000 -0.00000 0.00000 3.13375 D102 -0.01043 0.00000 0.00000 -0.00000 0.00000 -0.01043 D103 -0.00195 0.00000 -0.00000 -0.00000 -0.00000 -0.00195 D104 3.13706 0.00000 -0.00000 -0.00000 -0.00000 3.13706 D105 0.02911 0.00000 -0.00000 -0.00000 -0.00000 0.02911 D106 -3.13400 -0.00000 -0.00000 0.00000 -0.00000 -3.13400 D107 -3.11849 0.00000 0.00000 -0.00000 0.00000 -3.11849 D108 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D109 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D110 -0.00111 -0.00000 -0.00000 0.00000 0.00000 -0.00111 D111 0.00276 -0.00000 -0.00000 0.00000 0.00000 0.00276 D112 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D113 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13831 D114 -0.00169 0.00000 0.00000 -0.00000 0.00000 -0.00169 D115 0.00455 -0.00000 0.00000 0.00000 0.00000 0.00455 D116 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D117 -0.00481 0.00000 0.00000 -0.00000 0.00000 -0.00481 D118 3.13356 -0.00000 -0.00000 -0.00000 -0.00000 3.13355 D119 -3.14136 0.00000 0.00000 -0.00000 0.00000 -3.14136 D120 -0.00300 -0.00000 -0.00000 0.00000 -0.00000 -0.00300 D121 3.12212 -0.00000 -0.00000 0.00000 -0.00000 3.12212 D122 0.00185 -0.00000 -0.00000 -0.00000 -0.00000 0.00185 D123 -0.01631 -0.00000 -0.00000 0.00000 0.00000 -0.01631 D124 -3.13658 0.00000 -0.00000 -0.00000 -0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.658649D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901843 8.101463 6.704198 2 9 0 -1.704621 11.027364 3.033247 3 9 0 2.317927 9.179442 -0.077770 4 8 0 1.178728 8.316902 4.486450 5 7 0 1.080397 11.284860 4.982746 6 7 0 2.362990 11.070281 5.339844 7 7 0 2.165362 13.019818 4.214704 8 7 0 -0.479052 7.325828 6.511562 9 7 0 3.573587 4.012770 12.031498 10 6 0 2.969498 12.137814 4.858340 11 6 0 0.983819 12.443679 4.310769 12 6 0 0.046628 10.313045 5.239233 13 6 0 0.063801 9.133619 4.237090 14 6 0 -1.256564 8.316972 4.394169 15 6 0 -1.258389 7.086943 3.485867 16 6 0 -1.425893 7.893478 5.822667 17 6 0 -2.170086 7.374648 8.070925 18 6 0 -0.876433 7.028209 7.795199 19 6 0 2.818875 4.523987 11.315291 20 6 0 0.069649 6.386334 8.713030 21 6 0 -0.205991 6.278590 10.080089 22 6 0 0.689041 5.667149 10.935963 23 6 0 1.889059 5.153215 10.434088 24 6 0 2.177856 5.258771 9.070994 25 6 0 1.273026 5.869932 8.223218 26 6 0 0.190200 9.631057 2.809691 27 6 0 1.219918 9.176781 1.992225 28 6 0 1.314263 9.633881 0.690923 29 6 0 0.417209 10.536737 0.151827 30 6 0 -0.612054 11.000288 0.959353 31 6 0 -0.703509 10.541400 2.257954 32 1 0 4.029051 12.287948 4.982843 33 1 0 0.047240 12.817228 3.931583 34 1 0 1.001547 7.861357 5.326694 35 1 0 -2.084778 8.971395 4.123437 36 1 0 -2.727160 7.231275 8.980367 37 1 0 -1.121329 6.686785 10.484316 38 1 0 0.469756 5.590334 11.990850 39 1 0 3.104868 4.860949 8.684485 40 1 0 1.490014 5.946587 7.168353 41 1 0 1.939325 8.473077 2.378996 42 1 0 0.526713 10.869006 -0.869539 43 1 0 -1.338834 11.711826 0.596622 44 1 0 -0.907933 10.830790 5.206129 45 1 0 0.197131 9.919345 6.241631 46 1 0 -0.406012 6.452279 3.720473 47 1 0 -2.172328 6.512836 3.626473 48 1 0 -1.194028 7.384740 2.440861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844597 0.000000 3 F 8.625724 5.410557 0.000000 4 O 4.649288 4.215697 4.782661 0.000000 5 N 5.381045 3.409277 5.618993 3.010773 0.000000 6 N 6.196274 4.676290 5.738279 3.116386 1.348558 7 N 7.487614 4.510264 5.761692 4.812974 2.185662 8 N 2.551202 5.225138 7.394476 2.798490 4.521404 9 N 9.328919 12.571099 13.225186 9.010475 10.429966 10 C 7.360161 5.139207 5.791518 4.236098 2.076466 11 C 6.299342 3.296319 5.629774 4.135111 1.343035 12 C 3.966195 2.905770 5.891890 2.415144 1.441834 13 C 3.993371 2.857065 4.868387 1.404375 2.493453 14 C 2.844226 3.065793 5.789566 2.437040 3.823110 15 C 3.753378 3.991353 5.465171 2.907491 5.033196 16 C 1.731700 4.204735 7.105282 2.957839 4.299817 17 C 1.712212 6.239968 9.476327 4.995084 5.949138 18 C 2.538590 6.273382 8.764438 4.102711 5.464261 19 C 8.172339 11.460724 12.317713 7.981814 9.425117 20 C 3.975781 7.546332 9.493912 4.777146 6.239566 21 C 4.689042 8.628715 10.861270 6.112361 7.259506 22 C 6.060376 9.844513 11.674407 6.989793 8.194671 23 C 6.749591 10.109036 11.264705 6.774060 8.244279 24 C 6.283785 9.208946 9.954454 5.600756 7.364233 25 C 4.971587 7.899448 8.997281 4.467660 6.313414 26 C 5.202651 2.364317 3.615052 2.348555 2.872226 27 C 6.352001 3.614043 2.343183 2.638607 3.661513 28 C 7.502222 4.067178 1.343407 4.019805 4.604365 29 C 7.738232 3.611850 2.346847 4.929152 4.933284 30 C 6.830049 2.344243 3.602206 4.779945 4.374136 31 C 5.527663 1.356269 4.054578 3.668433 3.340591 32 H 8.278104 6.185870 6.180659 4.913243 3.114602 33 H 6.214734 2.660759 5.870640 4.673444 2.126149 34 H 4.146278 4.754665 5.716505 0.972072 3.441640 35 H 2.843362 2.357974 6.089107 3.348225 4.013584 36 H 2.443089 7.129103 10.549791 6.052259 6.849088 37 H 4.411443 8.642875 11.384176 6.627363 7.500477 38 H 6.754416 10.701769 12.725918 8.015786 9.050636 39 H 7.106549 9.648438 9.800294 5.768633 7.685570 40 H 4.913994 7.288284 7.977662 3.592756 5.782890 41 H 6.502490 4.497862 2.584180 2.245943 3.927263 42 H 8.762180 4.498407 2.586498 5.968666 5.893110 43 H 7.264999 2.557231 4.498852 5.744074 5.027232 44 H 3.697176 2.322665 6.407239 3.345403 2.051715 45 H 3.622472 3.890770 6.706717 2.571384 2.056594 46 H 4.225115 4.805212 5.411461 2.564164 5.211198 47 H 3.539537 4.577295 6.402702 3.901768 5.932277 48 H 4.648265 3.725632 4.679560 3.268537 5.181228 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844694 6.685059 0.000000 9 N 9.800625 12.008842 7.607229 0.000000 10 C 1.318834 1.356036 6.146613 10.855204 0.000000 11 C 2.201665 1.318032 5.759851 11.721637 2.082381 12 C 2.439070 3.586825 3.289169 9.913010 3.466703 13 C 3.202030 4.418099 2.955677 9.964662 4.225424 14 C 4.645017 5.818810 2.463787 10.009261 5.716108 15 C 5.693733 6.888561 3.133570 10.287193 6.728298 16 C 4.967981 6.462354 1.301272 8.865905 6.185772 17 C 6.454866 8.095338 2.300780 7.744555 7.708682 18 C 5.732449 7.613924 1.376304 6.844106 7.037357 19 C 8.875121 11.091644 6.465481 1.159261 9.984251 20 C 6.211051 8.284326 2.455643 5.378069 7.506483 21 C 7.213175 9.245010 3.729028 4.819456 8.466457 22 C 7.956915 10.070581 4.867338 3.501110 9.165560 23 C 7.822251 10.031975 5.070937 2.586498 9.002274 24 C 6.908647 9.155193 4.228779 3.502166 8.105207 25 C 6.045287 8.245321 2.849416 4.821269 7.313464 26 C 3.632363 4.166417 4.412010 11.316103 4.266766 27 C 4.012295 4.538965 5.170777 11.532293 4.476981 28 C 4.977504 4.960441 6.513289 12.857297 5.135839 29 C 5.566530 5.072346 7.180492 13.915871 5.588281 30 C 5.295705 4.731792 6.659308 13.745450 5.415125 31 C 4.379633 4.266362 5.336991 12.507547 4.775094 32 H 2.094259 2.144530 6.876235 10.879778 1.077355 33 H 3.224549 2.146541 6.090054 12.472458 3.140075 34 H 3.485813 5.403768 1.970502 8.147479 4.730779 35 H 5.066321 5.870413 3.315024 10.915241 6.009325 36 H 7.341730 8.952963 3.340348 7.705036 8.574214 37 H 7.604019 9.498298 4.074760 5.620175 8.837431 38 H 8.823266 10.887642 5.825355 3.481971 9.999545 39 H 7.091743 9.350335 4.862274 3.484480 8.222559 40 H 5.509789 7.694851 2.492168 5.633037 6.771730 41 H 3.961260 4.908541 4.923701 10.758064 4.542983 42 H 6.478338 5.758532 8.249020 14.924080 6.354972 43 H 6.050888 5.203917 7.413685 14.634334 6.074984 44 H 3.282403 3.901270 3.764685 10.637437 4.106548 45 H 2.613201 4.194675 2.693774 8.933681 3.810658 46 H 5.622782 7.070276 2.925509 9.532133 6.709256 47 H 6.653951 7.842346 3.442656 10.483812 7.719861 48 H 5.885550 6.796038 4.133434 11.228565 6.765417 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436329 1.547783 0.000000 14 C 4.696379 2.529180 1.560433 0.000000 15 C 5.865370 3.896806 2.549785 1.529047 0.000000 16 C 5.366272 2.891889 2.504235 1.499542 2.477738 17 C 7.055563 4.643972 4.773104 3.903977 4.683665 18 C 6.702917 4.263232 4.239921 3.656831 4.326624 19 C 10.730903 8.838384 8.884823 8.882447 9.191991 20 C 7.543675 5.242790 5.251823 4.913121 5.438544 21 C 8.526958 6.306705 6.508811 6.130937 6.726420 22 C 9.481637 7.379009 7.568504 7.321340 7.830212 23 C 9.563752 7.550160 7.588015 7.508989 7.869149 24 C 8.701056 6.691054 6.546015 6.559003 6.807616 25 C 7.655393 5.490853 5.291795 5.200812 5.507419 26 C 3.285408 2.527528 1.516868 2.516052 3.004686 27 C 4.012980 3.634662 2.525448 3.555499 3.569369 28 C 4.594284 4.770251 3.793312 4.696534 4.573527 29 C 4.610236 5.105788 4.333937 5.072114 5.081785 30 C 3.982735 4.384466 3.832074 4.406080 4.702690 31 C 3.267995 3.082674 2.547075 3.133267 3.707955 32 H 3.122399 4.452602 5.121439 6.637237 7.566267 33 H 1.077265 2.825045 3.696293 4.708099 5.894022 34 H 4.693622 2.632545 1.919702 2.485207 3.015903 35 H 4.637686 2.754617 2.157690 1.089726 2.154199 36 H 7.921216 5.584558 5.822977 4.937064 5.689257 37 H 8.699779 6.482652 6.813176 6.306004 7.011219 38 H 10.306126 8.250295 8.534662 8.253744 8.806875 39 H 9.006999 7.137783 6.876273 7.026592 7.142737 40 H 7.115773 4.987065 4.558899 4.567112 4.734430 41 H 4.517789 3.892138 2.721474 3.781402 3.656762 42 H 5.433611 6.152778 5.413272 6.115520 6.038225 43 H 4.441308 5.042810 4.676274 5.094425 5.453783 44 H 2.642310 1.086435 2.182588 2.664602 4.135034 45 H 3.274044 1.087406 2.157157 2.844986 4.211326 46 H 6.178750 4.173372 2.770776 2.157402 1.088295 47 H 6.753105 4.686828 3.498804 2.163998 1.088418 48 H 5.816566 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598629 5.684846 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713986 3.015916 2.496426 3.708662 1.398727 22 C 5.964502 4.393017 3.763986 2.446815 2.417086 23 C 6.305803 5.195763 4.257615 1.427237 2.791573 24 C 5.520898 4.937780 3.753298 2.446974 2.417452 25 C 4.140234 3.760636 2.478907 3.709735 1.398107 26 C 3.835226 6.192166 5.724318 10.263398 6.737371 27 C 4.829023 7.189604 6.533418 10.541571 7.367424 28 C 6.072253 8.468132 7.877780 11.884952 8.743559 29 C 6.522444 8.910950 8.509079 12.905197 9.520548 30 C 5.828072 8.133093 7.910506 12.686970 9.048359 31 C 4.498946 6.780104 6.559992 11.430302 7.715591 32 H 7.055004 8.491529 7.722562 10.091755 8.026220 33 H 5.476279 7.188349 7.020928 11.444603 8.013684 34 H 2.477798 4.222197 3.211614 7.092533 3.809383 35 H 2.117408 4.259054 4.326419 9.774866 5.691085 36 H 3.478919 1.076091 2.207045 6.598468 2.933860 37 H 4.824918 2.719835 2.721745 4.570932 2.155494 38 H 6.851601 5.051569 4.634997 2.666802 3.396735 39 H 6.157436 5.875396 4.619372 2.667672 3.397083 40 H 3.755498 4.031169 2.676362 4.581131 2.144024 41 H 4.849690 7.105763 6.273069 9.809500 6.926050 42 H 7.579714 9.970716 9.581139 13.927791 10.589093 43 H 6.472937 8.681434 8.600558 13.558814 9.809218 44 H 3.045686 4.663154 4.600423 9.538696 5.745189 45 H 2.629425 3.927533 3.453228 7.856556 4.313494 46 H 2.745256 4.784261 4.142027 8.473457 5.015598 47 H 2.699371 4.527237 4.395819 9.380061 5.560173 48 H 3.427709 5.714054 5.375586 10.151001 6.475631 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015902 9.055259 9.003811 7.891234 6.680183 27 C 8.708976 9.622359 9.375600 8.147234 7.054314 28 C 10.085910 11.003941 10.739461 9.492785 8.420480 29 C 10.820840 11.835725 11.699297 10.512295 9.362630 30 C 10.278479 11.387185 11.411154 10.322177 9.090534 31 C 8.922156 10.050143 10.129320 9.089882 7.830305 32 H 8.945942 9.509484 9.230388 8.339618 7.699781 33 H 8.978977 10.029799 10.218217 9.385272 8.257457 34 H 5.153452 6.031261 5.848691 4.709240 3.525525 35 H 6.801671 8.063661 8.378197 7.512120 6.140205 36 H 2.910891 4.235714 5.266983 5.287548 4.292786 37 H 1.080678 2.126283 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861934 3.384332 2.136881 1.079676 41 H 8.290053 9.091652 8.712550 7.427752 6.432359 42 H 11.895509 12.901766 12.739633 11.533222 10.403170 43 H 10.988154 12.147114 12.256036 11.217130 9.955626 44 H 6.706021 7.876833 8.209115 7.450279 6.202379 45 H 5.305786 6.352945 6.569271 5.800821 4.634866 46 H 6.365131 7.340223 7.213012 6.060438 4.840765 47 H 6.750593 7.895015 8.042826 7.080931 5.780471 48 H 7.781876 8.869207 8.853068 7.736150 6.466580 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398479 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380328 32 H 5.149605 5.149211 5.730159 6.280991 6.275858 33 H 3.380942 4.288256 4.716029 4.429907 3.545433 34 H 3.182047 3.591199 4.972927 5.854772 5.615181 35 H 2.708617 3.937672 4.875912 4.948123 4.036924 36 H 7.235136 8.258241 9.529979 9.937619 9.111301 37 H 8.323984 9.154077 10.513231 11.133264 10.468553 38 H 10.034903 10.648842 12.031285 12.830905 12.334174 39 H 8.109404 8.183263 9.480727 10.594543 10.544414 40 H 5.853441 6.107324 7.455476 8.452930 8.277093 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371301 2.159251 1.079847 44 H 2.896234 4.194362 5.172798 5.233397 4.260445 45 H 3.444034 4.433390 5.669200 6.124975 5.452126 46 H 3.360003 3.612949 4.718062 5.485957 5.324530 47 H 3.996495 4.612451 5.524011 5.913599 5.448414 48 H 2.664219 3.039708 3.796373 4.215549 3.950411 31 32 33 34 35 31 C 0.000000 32 H 5.733461 0.000000 33 H 2.923022 4.152120 0.000000 34 H 4.416674 5.373892 5.236190 0.000000 35 H 2.802293 7.008352 4.401447 3.493624 0.000000 36 H 7.761632 9.337908 8.024362 5.258287 5.199081 37 H 9.094266 9.389656 9.049099 5.699762 6.827038 38 H 10.982662 10.326605 10.833203 7.060547 8.936073 39 H 9.384645 8.349646 9.759177 4.970027 8.039362 40 H 7.073604 7.171891 7.730717 2.701232 5.585706 41 H 3.358152 5.069537 4.986197 3.153181 4.414159 42 H 3.376682 6.966358 5.203484 6.903964 5.945639 43 H 2.129215 6.955936 3.776915 6.532769 4.528225 44 H 2.969390 5.152375 2.546126 3.532446 2.452455 45 H 4.131318 4.677439 3.708977 2.391550 3.254606 46 H 4.352973 7.437633 6.384558 2.558646 3.053945 47 H 4.501067 8.581885 6.690660 3.844833 2.509811 48 H 3.199776 7.601558 5.768443 3.657287 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266501 0.000000 38 H 4.687853 2.450184 0.000000 39 H 6.302265 4.943056 4.290438 0.000000 40 H 4.766379 4.285162 4.942096 2.466784 0.000000 41 H 8.179013 8.846166 10.141872 7.359698 5.433505 42 H 10.992790 12.211349 13.901699 11.576831 9.474485 43 H 9.606767 11.093459 13.060325 11.493239 9.188471 44 H 5.523673 6.713983 8.682905 7.990027 5.784108 45 H 4.824715 5.494375 7.201957 6.325334 4.279389 46 H 5.801814 6.805604 8.361163 6.284905 3.967179 47 H 5.430302 6.940091 8.820114 7.494065 5.126236 48 H 6.718571 8.074008 9.858517 7.989548 5.623304 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653855 6.242869 4.712691 0.000000 45 H 4.477374 7.181867 6.118684 1.767529 0.000000 46 H 3.373988 6.437831 6.188007 4.650855 4.329037 47 H 4.722758 6.817270 6.074883 4.768515 4.904864 48 H 3.317561 5.104881 4.705939 4.427620 4.775500 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390044 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4046118267 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3647666748 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000029 0.000007 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. B after Tr= 0.000050 -0.000003 -0.000002 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2753 395. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3190 386. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000028 0.000004301 0.000001512 2 9 0.000002402 0.000003530 0.000001629 3 9 -0.000001780 -0.000001423 -0.000000781 4 8 -0.000000697 -0.000000944 -0.000000434 5 7 0.000003707 -0.000000906 0.000000437 6 7 0.000003624 -0.000002856 -0.000000232 7 7 0.000005841 -0.000002289 0.000000278 8 7 -0.000001207 0.000000833 -0.000000004 9 7 -0.000003235 -0.000006317 -0.000002715 10 6 0.000004809 -0.000003612 -0.000000417 11 6 0.000005103 -0.000000709 0.000000561 12 6 0.000002520 0.000000481 0.000000591 13 6 0.000000123 0.000000691 0.000000287 14 6 -0.000000749 0.000002593 0.000000711 15 6 -0.000003037 0.000002760 0.000000417 16 6 -0.000000703 0.000002444 0.000000728 17 6 -0.000000375 0.000002990 0.000000934 18 6 -0.000001030 0.000001113 0.000000229 19 6 -0.000002904 -0.000005022 -0.000002263 20 6 -0.000001480 -0.000000450 -0.000000386 21 6 -0.000001005 -0.000000429 -0.000000331 22 6 -0.000001430 -0.000001905 -0.000000882 23 6 -0.000002348 -0.000003528 -0.000001572 24 6 -0.000002903 -0.000003561 -0.000001741 25 6 -0.000002408 -0.000001991 -0.000001159 26 6 0.000000335 0.000000841 0.000000337 27 6 -0.000000744 -0.000000407 -0.000000287 28 6 -0.000000723 -0.000000178 -0.000000245 29 6 0.000000302 0.000001219 0.000000496 30 6 0.000001326 0.000002519 0.000001100 31 6 0.000001265 0.000002363 0.000000976 32 1 0.000005141 -0.000005191 -0.000000842 33 1 0.000005387 0.000000846 0.000001226 34 1 -0.000001046 -0.000000924 -0.000000514 35 1 -0.000000000 0.000003780 0.000001297 36 1 -0.000000116 0.000003496 0.000001165 37 1 -0.000000176 0.000000786 0.000000235 38 1 -0.000001018 -0.000001864 -0.000000805 39 1 -0.000003662 -0.000004778 -0.000002283 40 1 -0.000002859 -0.000002088 -0.000001209 41 1 -0.000001584 -0.000001511 -0.000000791 42 1 0.000000275 0.000001336 0.000000497 43 1 0.000002197 0.000003631 0.000001630 44 1 0.000003197 0.000001861 0.000001226 45 1 0.000002364 -0.000000051 0.000000406 46 1 -0.000003807 0.000001499 -0.000000171 47 1 -0.000003768 0.000004065 0.000000713 48 1 -0.000003093 0.000002957 0.000000446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006317 RMS 0.000002236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000024 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= -8.50D-11 DEPred=-2.66D-11 R= 3.20D+00 Trust test= 3.20D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-1.69539805D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052724D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002330 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 -0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 -0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65389 R6 1.83695 -0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 -0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 -0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 -0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 -0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 -0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 -0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 -0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85595 -0.00000 0.00000 -0.00000 -0.00000 1.85595 A3 1.91577 0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12652 -0.00000 0.00000 -0.00000 -0.00000 2.12652 A5 2.23828 0.00000 0.00000 0.00000 0.00000 2.23828 A6 1.78433 -0.00000 0.00000 -0.00000 -0.00000 1.78433 A7 1.78512 -0.00000 0.00000 -0.00000 -0.00000 1.78512 A8 1.95843 -0.00000 0.00000 0.00000 0.00000 1.95843 A9 2.01205 0.00000 0.00000 0.00000 0.00000 2.01205 A10 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A11 2.15007 -0.00000 0.00000 0.00000 0.00000 2.15007 A12 1.92748 -0.00000 0.00000 0.00000 0.00000 1.92748 A13 2.13866 0.00000 0.00000 0.00000 0.00000 2.13866 A14 2.21698 -0.00000 0.00000 -0.00000 -0.00000 2.21698 A15 1.97194 -0.00000 0.00000 -0.00000 -0.00000 1.97194 A16 1.87898 0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.88470 0.00000 0.00000 -0.00000 -0.00000 1.88470 A18 1.93174 -0.00000 0.00000 0.00000 0.00000 1.93174 A19 1.89592 0.00000 0.00000 -0.00000 -0.00000 1.89592 A20 1.89888 -0.00000 0.00000 0.00000 0.00000 1.89888 A21 1.91452 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.351210D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901840 8.101479 6.704207 2 9 0 -1.704627 11.027366 3.033239 3 9 0 2.317917 9.179430 -0.077773 4 8 0 1.178725 8.316912 4.486452 5 7 0 1.080400 11.284861 4.982749 6 7 0 2.362984 11.070285 5.339881 7 7 0 2.165390 13.019800 4.214697 8 7 0 -0.479054 7.325831 6.511564 9 7 0 3.573592 4.012766 12.031490 10 6 0 2.969508 12.137805 4.858368 11 6 0 0.983842 12.443667 4.310746 12 6 0 0.046623 10.313055 5.239230 13 6 0 0.063796 9.133626 4.237089 14 6 0 -1.256567 8.316977 4.394172 15 6 0 -1.258390 7.086946 3.485874 16 6 0 -1.425894 7.893485 5.822671 17 6 0 -2.170083 7.374661 8.070932 18 6 0 -0.876432 7.028215 7.795202 19 6 0 2.818879 4.523984 11.315285 20 6 0 0.069649 6.386336 8.713030 21 6 0 -0.206005 6.278557 10.080083 22 6 0 0.689028 5.667114 10.935956 23 6 0 1.889062 5.153213 10.434084 24 6 0 2.177873 5.258803 9.070996 25 6 0 1.273042 5.869966 8.223222 26 6 0 0.190194 9.631058 2.809688 27 6 0 1.219911 9.176779 1.992223 28 6 0 1.314254 9.633873 0.690919 29 6 0 0.417200 10.536726 0.151820 30 6 0 -0.612062 11.000280 0.959344 31 6 0 -0.703516 10.541398 2.257947 32 1 0 4.029058 12.287936 4.982892 33 1 0 0.047274 12.817214 3.931534 34 1 0 1.001542 7.861366 5.326695 35 1 0 -2.084782 8.971398 4.123439 36 1 0 -2.727154 7.231294 8.980376 37 1 0 -1.121356 6.686723 10.484309 38 1 0 0.469732 5.590271 11.990838 39 1 0 3.104897 4.861008 8.684490 40 1 0 1.490041 5.946647 7.168361 41 1 0 1.939319 8.473077 2.378997 42 1 0 0.526703 10.868990 -0.869548 43 1 0 -1.338844 11.711816 0.596611 44 1 0 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6.239972 9.476324 4.995082 5.949132 18 C 2.538591 6.273388 8.764435 4.102711 5.464259 19 C 8.172340 11.460731 12.317707 7.981815 9.425115 20 C 3.975781 7.546339 9.493908 4.777147 6.239564 21 C 4.689042 8.628735 10.861275 6.112371 7.259528 22 C 6.060377 9.844532 11.674410 6.989802 8.194689 23 C 6.749592 10.109044 11.264700 6.774060 8.244277 24 C 6.283787 9.208942 9.954441 5.600747 7.364209 25 C 4.971589 7.899443 8.997268 4.467649 6.313387 26 C 5.202650 2.364317 3.615052 2.348555 2.872233 27 C 6.351999 3.614043 2.343183 2.638607 3.661519 28 C 7.502221 4.067178 1.343407 4.019805 4.604374 29 C 7.738232 3.611850 2.346847 4.929152 4.933297 30 C 6.830050 2.344242 3.602206 4.779945 4.374152 31 C 5.527663 1.356269 4.054578 3.668434 3.340604 32 H 8.278086 6.185898 6.180707 4.913235 3.114602 33 H 6.214753 2.660761 5.870590 4.673418 2.126149 34 H 4.146274 4.754666 5.716503 0.972072 3.441633 35 H 2.843362 2.357977 6.089106 3.348225 4.013590 36 H 2.443089 7.129106 10.549788 6.052257 6.849080 37 H 4.411443 8.642906 11.384189 6.627381 7.500517 38 H 6.754415 10.701794 12.725927 8.015799 9.050667 39 H 7.106551 9.648426 9.800273 5.768616 7.685530 40 H 4.913997 7.288267 7.977639 3.592730 5.782840 41 H 6.502488 4.497862 2.584180 2.245943 3.927264 42 H 8.762179 4.498407 2.586498 5.968666 5.893124 43 H 7.265000 2.557231 4.498852 5.744075 5.027250 44 H 3.697181 2.322662 6.407236 3.345404 2.051715 45 H 3.622456 3.890768 6.706722 2.571386 2.056593 46 H 4.225118 4.805214 5.411456 2.564166 5.211195 47 H 3.539543 4.577297 6.402696 3.901768 5.932277 48 H 4.648270 3.725634 4.679554 3.268537 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844683 6.685055 0.000000 9 N 9.800601 12.008828 7.607229 0.000000 10 C 1.318834 1.356036 6.146603 10.855177 0.000000 11 C 2.201665 1.318032 5.759853 11.721638 2.082380 12 C 2.439069 3.586825 3.289175 9.913019 3.466702 13 C 3.202040 4.418093 2.955680 9.964666 4.225427 14 C 4.645021 5.818809 2.463787 10.009261 5.716109 15 C 5.693740 6.888556 3.133565 10.287186 6.728301 16 C 4.967971 6.462352 1.301272 8.865906 6.185764 17 C 6.454841 8.095336 2.300780 7.744557 7.708663 18 C 5.732430 7.613921 1.376304 6.844106 7.037340 19 C 8.875097 11.091632 6.465482 1.159261 9.984224 20 C 6.211030 8.284321 2.455643 5.378069 7.506463 21 C 7.213175 9.245033 3.729031 4.819456 8.466462 22 C 7.956911 10.070598 4.867341 3.501111 9.165560 23 C 7.822228 10.031965 5.070938 2.586497 9.002249 24 C 6.908603 9.155155 4.228777 3.502166 8.105157 25 C 6.045241 8.245282 2.849414 4.821269 7.313415 26 C 3.632391 4.166415 4.412012 11.316105 4.266784 27 C 4.012329 4.538957 5.170776 11.532291 4.477002 28 C 4.977546 4.960438 6.513288 12.857294 5.135871 29 C 5.566573 5.072356 7.180492 13.915870 5.588320 30 C 5.295744 4.731809 6.659310 13.745453 5.415163 31 C 4.379664 4.266376 5.336994 12.507551 4.775123 32 H 2.094258 2.144530 6.876220 10.879735 1.077355 33 H 3.224550 2.146541 6.090063 12.472471 3.140075 34 H 3.485808 5.403751 1.970502 8.147481 4.730766 35 H 5.066328 5.870421 3.315025 10.915242 6.009334 36 H 7.341700 8.952959 3.340348 7.705040 8.574191 37 H 7.604037 9.498347 4.074766 5.620174 8.837458 38 H 8.823275 10.887677 5.825359 3.481972 9.999560 39 H 7.091683 9.350273 4.862270 3.484480 8.222488 40 H 5.509722 7.694785 2.492162 5.633037 6.771656 41 H 3.961290 4.908523 4.923699 10.758060 4.542995 42 H 6.478384 5.758544 8.249020 14.924079 6.355014 43 H 6.050926 5.203943 7.413688 14.634339 6.075025 44 H 3.282401 3.901274 3.764700 10.637455 4.106548 45 H 2.613192 4.194676 2.693778 8.933694 3.810654 46 H 5.622787 7.070264 2.925502 9.532122 6.709253 47 H 6.653955 7.842344 3.442649 10.483803 7.719862 48 H 5.885565 6.796035 4.133429 11.228557 6.765426 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436318 1.547783 0.000000 14 C 4.696378 2.529180 1.560432 0.000000 15 C 5.865363 3.896806 2.549785 1.529047 0.000000 16 C 5.366274 2.891889 2.504235 1.499542 2.477738 17 C 7.055570 4.643972 4.773104 3.903977 4.683665 18 C 6.702923 4.263238 4.239924 3.656832 4.326621 19 C 10.730904 8.838393 8.884826 8.882447 9.191984 20 C 7.543680 5.242799 5.251827 4.913121 5.438539 21 C 8.526991 6.306731 6.508824 6.130940 6.726411 22 C 9.481666 7.379033 7.568516 7.321342 7.830203 23 C 9.563755 7.550169 7.588019 7.508990 7.869142 24 C 8.701031 6.691047 6.546008 6.559000 6.807613 25 C 7.655367 5.490842 5.291786 5.200808 5.507418 26 C 3.285395 2.527529 1.516868 2.516051 3.004685 27 C 4.012958 3.634664 2.525448 3.555497 3.569366 28 C 4.594265 4.770253 3.793312 4.696532 4.573523 29 C 4.610225 5.105791 4.333937 5.072113 5.081782 30 C 3.982734 4.384469 3.832075 4.406080 4.702688 31 C 3.267994 3.082677 2.547075 3.133268 3.707955 32 H 3.122398 4.452601 5.121445 6.637239 7.566272 33 H 1.077265 2.825046 3.696276 4.708096 5.894010 34 H 4.693607 2.632546 1.919702 2.485204 3.015898 35 H 4.637693 2.754618 2.157689 1.089726 2.154199 36 H 7.921223 5.584555 5.822975 4.937064 5.689258 37 H 8.699836 6.482693 6.813199 6.306012 7.011209 38 H 10.306170 8.250328 8.534680 8.253748 8.806864 39 H 9.006954 7.137764 6.876259 7.026587 7.142736 40 H 7.115720 4.987035 4.558878 4.567105 4.734434 41 H 4.517763 3.892140 2.721474 3.781399 3.656757 42 H 5.433602 6.152781 5.413272 6.115519 6.038221 43 H 4.441315 5.042813 4.676275 5.094425 5.453782 44 H 2.642317 1.086435 2.182589 2.664608 4.135039 45 H 3.274049 1.087406 2.157156 2.844980 4.211322 46 H 6.178737 4.173372 2.770777 2.157402 1.088295 47 H 6.753101 4.686828 3.498804 2.163998 1.088418 48 H 5.816557 4.236165 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598631 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713988 3.015914 2.496426 3.708662 1.398727 22 C 5.964504 4.393016 3.763987 2.446815 2.417087 23 C 6.305803 5.195765 4.257615 1.427237 2.791573 24 C 5.520896 4.937783 3.753298 2.446974 2.417453 25 C 4.140233 3.760639 2.478907 3.709735 1.398107 26 C 3.835227 6.192166 5.724319 10.263400 6.737373 27 C 4.829022 7.189602 6.533418 10.541569 7.367423 28 C 6.072252 8.468130 7.877779 11.884949 8.743558 29 C 6.522444 8.910950 8.509079 12.905197 9.520549 30 C 5.828074 8.133094 7.910509 12.686973 9.048362 31 C 4.498947 6.780105 6.559996 11.430307 7.715596 32 H 7.054993 8.491502 7.722538 10.091714 8.026191 33 H 5.476288 7.188371 7.020946 11.444617 8.013701 34 H 2.477795 4.222194 3.211613 7.092534 3.809384 35 H 2.117408 4.259054 4.326420 9.774868 5.691087 36 H 3.478919 1.076091 2.207046 6.598471 2.933861 37 H 4.824924 2.719830 2.721746 4.570931 2.155494 38 H 6.851604 5.051567 4.634997 2.666802 3.396735 39 H 6.157434 5.875399 4.619373 2.667673 3.397083 40 H 3.755495 4.031174 2.676362 4.581131 2.144025 41 H 4.849688 7.105760 6.273066 9.809496 6.926047 42 H 7.579714 9.970716 9.581140 13.927790 10.589093 43 H 6.472938 8.681437 8.600562 13.558819 9.809223 44 H 3.045696 4.663164 4.600439 9.538713 5.745207 45 H 2.629418 3.927525 3.453229 7.856568 4.313502 46 H 2.745254 4.784260 4.142021 8.473447 5.015590 47 H 2.699371 4.527238 4.395815 9.380053 5.560166 48 H 3.427709 5.714055 5.375583 10.150993 6.475626 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782291 2.404398 1.382375 0.000000 26 C 8.015915 9.055270 9.003814 7.891226 6.680174 27 C 8.708984 9.622366 9.375599 8.147223 7.054302 28 C 10.085918 11.003948 10.739459 9.492774 8.420468 29 C 10.820851 11.835734 11.699297 10.512285 9.362620 30 C 10.278494 11.387198 11.411157 10.322170 9.090526 31 C 8.922172 10.050157 10.129324 9.089876 7.830297 32 H 8.945936 9.509472 9.230350 8.339555 7.699721 33 H 8.979023 10.029841 10.218232 9.385260 8.257442 34 H 5.153461 6.031270 5.848693 4.709233 3.525515 35 H 6.801677 8.063665 8.378199 7.512117 6.140202 36 H 2.910886 4.235712 5.266986 5.287554 4.292793 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150517 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290058 9.091656 8.712546 7.427739 6.432346 42 H 11.895519 12.901775 12.739632 11.533212 10.403160 43 H 10.988170 12.147129 12.256040 11.217124 9.955619 44 H 6.706057 7.876867 8.209133 7.450281 6.202378 45 H 5.305813 6.352971 6.569283 5.800816 4.634855 46 H 6.365117 7.340209 7.213003 6.060434 4.840763 47 H 6.750577 7.895000 8.042818 7.080931 5.780474 48 H 7.781868 8.869199 8.853061 7.736145 6.466577 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385749 1.380328 32 H 5.149630 5.149243 5.730205 6.281044 6.275906 33 H 3.380910 4.288213 4.715982 4.429865 3.545403 34 H 3.182047 3.591197 4.972926 5.854771 5.615181 35 H 2.708617 3.937671 4.875912 4.948123 4.036925 36 H 7.235135 8.258239 9.529977 9.937618 9.111302 37 H 8.324006 9.154094 10.513248 11.133284 10.468577 38 H 10.034919 10.648854 12.031297 12.830921 12.334193 39 H 8.109388 8.183244 9.480707 10.594525 10.544398 40 H 5.853420 6.107301 7.455454 8.452909 8.277073 41 H 2.141461 1.078118 2.141906 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400768 3.862819 3.371302 2.159251 1.079847 44 H 2.896232 4.194360 5.172795 5.233393 4.260441 45 H 3.444036 4.433394 5.669205 6.124979 5.452128 46 H 3.360003 3.612946 4.718059 5.485955 5.324529 47 H 3.996494 4.612447 5.524006 5.913596 5.448412 48 H 2.664218 3.039703 3.796367 4.215545 3.950409 31 32 33 34 35 31 C 0.000000 32 H 5.733496 0.000000 33 H 2.922998 4.152119 0.000000 34 H 4.416674 5.373879 5.236176 0.000000 35 H 2.802295 7.008361 4.401454 3.493622 0.000000 36 H 7.761633 9.337875 8.024385 5.258284 5.199081 37 H 9.094291 9.389672 9.049170 5.699778 6.827049 38 H 10.982683 10.326607 10.833262 7.060559 8.936080 39 H 9.384631 8.349561 9.759143 4.970014 8.039357 40 H 7.073585 7.171808 7.730674 2.701206 5.585699 41 H 3.358152 5.069560 4.986154 3.153179 4.414158 42 H 3.376682 6.966416 5.203442 6.903963 5.945639 43 H 2.129215 6.955986 3.776895 6.532769 4.528226 44 H 2.969387 5.152374 2.546137 3.532451 2.452460 45 H 4.131319 4.677432 3.708986 2.391554 3.254599 46 H 4.352973 7.437632 6.384541 2.558641 3.053945 47 H 4.501066 8.581888 6.690655 3.844829 2.509811 48 H 3.199776 7.601571 5.768424 3.657283 2.478302 36 37 38 39 40 36 H 0.000000 37 H 2.266487 0.000000 38 H 4.687848 2.450182 0.000000 39 H 6.302272 4.943056 4.290438 0.000000 40 H 4.766388 4.285163 4.942096 2.466783 0.000000 41 H 8.179010 8.846179 10.141880 7.359678 5.433480 42 H 10.992789 12.211369 13.901714 11.576812 9.474464 43 H 9.606768 11.093486 13.060347 11.493224 9.188453 44 H 5.523681 6.714034 8.682947 7.990016 5.784089 45 H 4.824704 5.494417 7.201992 6.325318 4.279358 46 H 5.801814 6.805589 8.361147 6.284904 3.967185 47 H 5.430304 6.940071 8.820094 7.494071 5.126250 48 H 6.718572 8.074001 9.858508 7.989544 5.623305 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517984 0.000000 44 H 4.653854 6.242866 4.712688 0.000000 45 H 4.477379 7.181871 6.118686 1.767529 0.000000 46 H 3.373983 6.437828 6.188007 4.650860 4.329035 47 H 4.722753 6.817266 6.074882 4.768521 4.904858 48 H 3.317556 5.104877 4.705938 4.427623 4.775497 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390042 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4043761511 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3645310027 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000038 -0.000000 0.000005 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1098. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3190 386. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3308. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2980 2432. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000051 0.000004316 0.000001384 2 9 0.000002392 0.000003556 0.000001657 3 9 -0.000001781 -0.000001412 -0.000000787 4 8 -0.000000900 -0.000000874 -0.000000483 5 7 0.000003863 -0.000000860 0.000000256 6 7 0.000003645 -0.000002916 -0.000000457 7 7 0.000005668 -0.000002329 0.000000097 8 7 -0.000001171 0.000000843 0.000000259 9 7 -0.000003241 -0.000006306 -0.000002721 10 6 0.000004949 -0.000003757 -0.000000134 11 6 0.000005008 -0.000000398 0.000000805 12 6 0.000002351 0.000000402 0.000000531 13 6 0.000000558 0.000000602 0.000000246 14 6 -0.000000922 0.000002468 0.000000792 15 6 -0.000002956 0.000002784 0.000000399 16 6 -0.000000843 0.000002473 0.000000609 17 6 -0.000000300 0.000002884 0.000000909 18 6 -0.000000967 0.000001137 0.000000183 19 6 -0.000002854 -0.000005082 -0.000002194 20 6 -0.000001454 -0.000000429 -0.000000417 21 6 -0.000000930 -0.000000417 -0.000000357 22 6 -0.000001344 -0.000001902 -0.000000906 23 6 -0.000002485 -0.000003427 -0.000001703 24 6 -0.000002914 -0.000003585 -0.000001698 25 6 -0.000002504 -0.000002044 -0.000001065 26 6 0.000000231 0.000000945 0.000000353 27 6 -0.000000775 -0.000000328 -0.000000311 28 6 -0.000000686 -0.000000258 -0.000000107 29 6 0.000000254 0.000001265 0.000000457 30 6 0.000001395 0.000002499 0.000000999 31 6 0.000001369 0.000002214 0.000001126 32 1 0.000005179 -0.000005134 -0.000000851 33 1 0.000005401 0.000000693 0.000001254 34 1 -0.000000967 -0.000000937 -0.000000471 35 1 -0.000000037 0.000003844 0.000001288 36 1 -0.000000147 0.000003486 0.000001164 37 1 -0.000000189 0.000000841 0.000000246 38 1 -0.000000999 -0.000001847 -0.000000827 39 1 -0.000003696 -0.000004793 -0.000002273 40 1 -0.000002866 -0.000002096 -0.000001231 41 1 -0.000001573 -0.000001512 -0.000000814 42 1 0.000000262 0.000001343 0.000000509 43 1 0.000002192 0.000003637 0.000001625 44 1 0.000003106 0.000001858 0.000001185 45 1 0.000002389 0.000000020 0.000000441 46 1 -0.000003839 0.000001509 -0.000000167 47 1 -0.000003796 0.000004036 0.000000712 48 1 -0.000003126 0.000002984 0.000000487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006306 RMS 0.000002236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000045 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= -1.73D-11 DEPred=-1.35D-11 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-3.27997287D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052724D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002516 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 -0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65389 -0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 -0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 -0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 -0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 -0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 -0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 -0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 -0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 -0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 -0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 -0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 -0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 -0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 -0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85595 0.00000 0.00000 0.00000 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-0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D104 3.13706 -0.00000 0.00000 -0.00000 -0.00000 3.13706 D105 0.02911 0.00000 0.00000 -0.00000 -0.00000 0.02911 D106 -3.13400 -0.00000 0.00000 -0.00000 -0.00000 -3.13400 D107 -3.11849 0.00000 0.00000 0.00000 0.00000 -3.11849 D108 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D109 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D110 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D111 0.00276 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D112 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D113 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13831 D114 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 D115 0.00455 0.00000 0.00000 0.00000 0.00000 0.00455 D116 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D117 -0.00481 -0.00000 0.00000 0.00000 0.00000 -0.00481 D118 3.13356 -0.00000 0.00000 -0.00000 -0.00000 3.13355 D119 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12212 -0.00000 0.00000 -0.00000 -0.00000 3.12212 D122 0.00185 -0.00000 0.00000 -0.00000 -0.00000 0.00185 D123 -0.01631 -0.00000 0.00000 0.00000 0.00000 -0.01631 D124 -3.13658 0.00000 0.00000 -0.00000 -0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.379311D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901840 8.101468 6.704198 2 9 0 -1.704622 11.027363 3.033248 3 9 0 2.317925 9.179448 -0.077773 4 8 0 1.178729 8.316900 4.486446 5 7 0 1.080396 11.284856 4.982749 6 7 0 2.362989 11.070278 5.339850 7 7 0 2.165362 13.019815 4.214710 8 7 0 -0.479053 7.325822 6.511559 9 7 0 3.573586 4.012774 12.031501 10 6 0 2.969497 12.137811 4.858348 11 6 0 0.983819 12.443675 4.310772 12 6 0 0.046628 10.313041 5.239233 13 6 0 0.063801 9.133617 4.237087 14 6 0 -1.256563 8.316968 4.394166 15 6 0 -1.258387 7.086940 3.485864 16 6 0 -1.425892 7.893474 5.822664 17 6 0 -2.170083 7.374654 8.070925 18 6 0 -0.876432 7.028209 7.795197 19 6 0 2.818874 4.523990 11.315294 20 6 0 0.069649 6.386335 8.713029 21 6 0 -0.205989 6.278596 10.080088 22 6 0 0.689042 5.667156 10.935964 23 6 0 1.889058 5.153217 10.434089 24 6 0 2.177854 5.258767 9.070994 25 6 0 1.273025 5.869929 8.223217 26 6 0 0.190199 9.631057 2.809689 27 6 0 1.219917 9.176783 1.992222 28 6 0 1.314262 9.633885 0.690921 29 6 0 0.417207 10.536742 0.151827 30 6 0 -0.612056 11.000290 0.959354 31 6 0 -0.703510 10.541400 2.257954 32 1 0 4.029050 12.287946 4.982853 33 1 0 0.047241 12.817224 3.931584 34 1 0 1.001548 7.861354 5.326690 35 1 0 -2.084777 8.971391 4.123434 36 1 0 -2.727155 7.231287 8.980369 37 1 0 -1.121325 6.686795 10.484316 38 1 0 0.469759 5.590345 11.990851 39 1 0 3.104865 4.860942 8.684486 40 1 0 1.490011 5.946579 7.168352 41 1 0 1.939325 8.473079 2.378991 42 1 0 0.526710 10.869013 -0.869539 43 1 0 -1.338837 11.711829 0.596624 44 1 0 -0.907933 10.830786 5.206130 45 1 0 0.197129 9.919339 6.241630 46 1 0 -0.406011 6.452275 3.720471 47 1 0 -2.172326 6.512833 3.626468 48 1 0 -1.194025 7.384737 2.440858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844590 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649287 4.215697 4.782662 0.000000 5 N 5.381036 3.409279 5.618995 3.010772 0.000000 6 N 6.196265 4.676293 5.738284 3.116386 1.348558 7 N 7.487605 4.510266 5.761693 4.812972 2.185662 8 N 2.551202 5.225138 7.394478 2.798491 4.521404 9 N 9.328919 12.571097 13.225193 9.010477 10.429961 10 C 7.360151 5.139210 5.791523 4.236098 2.076466 11 C 6.299333 3.296320 5.629773 4.135109 1.343035 12 C 3.966186 2.905770 5.891891 2.415144 1.441834 13 C 3.993368 2.857065 4.868387 1.404375 2.493453 14 C 2.844226 3.065794 5.789566 2.437040 3.823110 15 C 3.753382 3.991355 5.465172 2.907490 5.033197 16 C 1.731700 4.204734 7.105283 2.957840 4.299815 17 C 1.712212 6.239961 9.476327 4.995083 5.949128 18 C 2.538590 6.273379 8.764440 4.102711 5.464255 19 C 8.172339 11.460722 12.317719 7.981817 9.425112 20 C 3.975781 7.546329 9.493915 4.777148 6.239560 21 C 4.689041 8.628710 10.861272 6.112361 7.259497 22 C 6.060376 9.844509 11.674410 6.989794 8.194662 23 C 6.749591 10.109034 11.264711 6.774062 8.244273 24 C 6.283786 9.208946 9.954461 5.600759 7.364232 25 C 4.971587 7.899448 8.997287 4.467664 6.313413 26 C 5.202648 2.364317 3.615052 2.348556 2.872228 27 C 6.351999 3.614043 2.343183 2.638608 3.661515 28 C 7.502220 4.067178 1.343407 4.019805 4.604367 29 C 7.738229 3.611850 2.346847 4.929152 4.933286 30 C 6.830045 2.344243 3.602206 4.779945 4.374138 31 C 5.527658 1.356269 4.054578 3.668433 3.340593 32 H 8.278094 6.185873 6.180667 4.913242 3.114602 33 H 6.214726 2.660759 5.870635 4.673441 2.126148 34 H 4.146278 4.754665 5.716505 0.972072 3.441639 35 H 2.843360 2.357974 6.089106 3.348225 4.013586 36 H 2.443089 7.129096 10.549791 6.052258 6.849075 37 H 4.411442 8.642868 11.384176 6.627362 7.500465 38 H 6.754415 10.701763 12.725921 8.015786 9.050626 39 H 7.106550 9.648440 9.800303 5.768638 7.685571 40 H 4.913994 7.288287 7.977669 3.592761 5.782893 41 H 6.502490 4.497863 2.584180 2.245944 3.927265 42 H 8.762177 4.498407 2.586498 5.968667 5.893112 43 H 7.264994 2.557231 4.498852 5.744075 5.027235 44 H 3.697167 2.322664 6.407238 3.345403 2.051715 45 H 3.622462 3.890769 6.706718 2.571384 2.056594 46 H 4.225118 4.805215 5.411465 2.564165 5.211199 47 H 3.539544 4.577296 6.402702 3.901768 5.932277 48 H 4.648269 3.725635 4.679560 3.268535 5.181229 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844693 6.685058 0.000000 9 N 9.800618 12.008835 7.607229 0.000000 10 C 1.318834 1.356036 6.146612 10.855196 0.000000 11 C 2.201665 1.318032 5.759851 11.721632 2.082381 12 C 2.439070 3.586825 3.289168 9.913007 3.466703 13 C 3.202032 4.418099 2.955678 9.964663 4.225425 14 C 4.645018 5.818810 2.463787 10.009262 5.716108 15 C 5.693734 6.888562 3.133569 10.287195 6.728300 16 C 4.967978 6.462352 1.301272 8.865905 6.185770 17 C 6.454854 8.095327 2.300780 7.744555 7.708670 18 C 5.732442 7.613918 1.376304 6.844106 7.037349 19 C 8.875114 11.091637 6.465482 1.159261 9.984243 20 C 6.211044 8.284320 2.455643 5.378069 7.506475 21 C 7.213163 9.244999 3.729028 4.819456 8.466445 22 C 7.956904 10.070570 4.867338 3.501110 9.165548 23 C 7.822243 10.031968 5.070937 2.586498 9.002266 24 C 6.908644 9.155191 4.228780 3.502166 8.105204 25 C 6.045284 8.245319 2.849417 4.821269 7.313461 26 C 3.632367 4.166418 4.412011 11.316105 4.266769 27 C 4.012300 4.538966 5.170779 11.532297 4.476985 28 C 4.977510 4.960442 6.513291 12.857302 5.135845 29 C 5.566536 5.072349 7.180493 13.915874 5.588287 30 C 5.295710 4.731794 6.659308 13.745452 5.415130 31 C 4.379636 4.266365 5.336991 12.507548 4.775098 32 H 2.094259 2.144530 6.876234 10.879768 1.077355 33 H 3.224549 2.146541 6.090053 12.472454 3.140075 34 H 3.485813 5.403766 1.970505 8.147481 4.730777 35 H 5.066322 5.870414 3.315025 10.915241 6.009327 36 H 7.341716 8.952949 3.340348 7.705036 8.574199 37 H 7.604005 9.498285 4.074760 5.620175 8.837416 38 H 8.823253 10.887629 5.825356 3.481971 9.999530 39 H 7.091743 9.350335 4.862274 3.484480 8.222559 40 H 5.509791 7.694853 2.492168 5.633037 6.771732 41 H 3.961265 4.908540 4.923704 10.758070 4.542987 42 H 6.478344 5.758534 8.249022 14.924085 6.354978 43 H 6.050892 5.203920 7.413685 14.634335 6.074989 44 H 3.282403 3.901270 3.764685 10.637434 4.106548 45 H 2.613200 4.194675 2.693773 8.933677 3.810658 46 H 5.622784 7.070277 2.925507 9.532134 6.709258 47 H 6.653952 7.842346 3.442655 10.483815 7.719862 48 H 5.885552 6.796039 4.133432 11.228566 6.765419 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436328 1.547783 0.000000 14 C 4.696380 2.529180 1.560433 0.000000 15 C 5.865371 3.896806 2.549785 1.529047 0.000000 16 C 5.366270 2.891887 2.504235 1.499542 2.477739 17 C 7.055553 4.643964 4.773102 3.903976 4.683669 18 C 6.702912 4.263228 4.239920 3.656831 4.326626 19 C 10.730898 8.838381 8.884823 8.882448 9.191993 20 C 7.543669 5.242787 5.251823 4.913122 5.438546 21 C 8.526949 6.306698 6.508809 6.130936 6.726422 22 C 9.481629 7.379003 7.568502 7.321339 7.830214 23 C 9.563747 7.550157 7.588015 7.508990 7.869150 24 C 8.701054 6.691054 6.546016 6.559004 6.807617 25 C 7.655391 5.490853 5.291797 5.200813 5.507420 26 C 3.285408 2.527528 1.516868 2.516052 3.004687 27 C 4.012979 3.634662 2.525448 3.555499 3.569370 28 C 4.594283 4.770251 3.793312 4.696534 4.573528 29 C 4.610236 5.105788 4.333937 5.072114 5.081787 30 C 3.982736 4.384466 3.832074 4.406080 4.702692 31 C 3.267996 3.082674 2.547075 3.133268 3.707957 32 H 3.122399 4.452602 5.121440 6.637237 7.566269 33 H 1.077265 2.825045 3.696291 4.708098 5.894021 34 H 4.693621 2.632545 1.919702 2.485207 3.015901 35 H 4.637687 2.754618 2.157690 1.089726 2.154199 36 H 7.921203 5.584548 5.822973 4.937064 5.689262 37 H 8.699767 6.482644 6.813173 6.306003 7.011221 38 H 10.306115 8.250288 8.534660 8.253744 8.806877 39 H 9.007000 7.137784 6.876276 7.026594 7.142737 40 H 7.115775 4.987068 4.558903 4.567113 4.734430 41 H 4.517788 3.892139 2.721474 3.781402 3.656762 42 H 5.433611 6.152778 5.413272 6.115520 6.038227 43 H 4.441309 5.042810 4.676274 5.094425 5.453785 44 H 2.642311 1.086435 2.182589 2.664603 4.135035 45 H 3.274044 1.087406 2.157157 2.844985 4.211325 46 H 6.178751 4.173372 2.770778 2.157402 1.088295 47 H 6.753105 4.686828 3.498805 2.163998 1.088418 48 H 5.816566 4.236164 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598629 5.684846 0.000000 20 C 3.586408 2.530903 1.466113 4.218809 0.000000 21 C 4.713985 3.015915 2.496426 3.708662 1.398726 22 C 5.964502 4.393017 3.763986 2.446815 2.417086 23 C 6.305803 5.195763 4.257615 1.427237 2.791572 24 C 5.520898 4.937780 3.753298 2.446974 2.417452 25 C 4.140235 3.760636 2.478907 3.709735 1.398107 26 C 3.835226 6.192163 5.724317 10.263400 6.737371 27 C 4.829024 7.189603 6.533419 10.541575 7.367426 28 C 6.072253 8.468131 7.877781 11.884956 8.743561 29 C 6.522444 8.910948 8.509079 12.905200 9.520549 30 C 5.828072 8.133089 7.910505 12.686971 9.048358 31 C 4.498945 6.780099 6.559991 11.430303 7.715591 32 H 7.055002 8.491517 7.722555 10.091746 8.026212 33 H 5.476277 7.188340 7.020923 11.444599 8.013679 34 H 2.477799 4.222197 3.211615 7.092535 3.809385 35 H 2.117408 4.259053 4.326419 9.774867 5.691085 36 H 3.478919 1.076091 2.207045 6.598467 2.933859 37 H 4.824918 2.719834 2.721745 4.570932 2.155494 38 H 6.851601 5.051568 4.634997 2.666802 3.396735 39 H 6.157437 5.875396 4.619373 2.667672 3.397083 40 H 3.755498 4.031169 2.676362 4.581131 2.144024 41 H 4.849691 7.105764 6.273071 9.809506 6.926054 42 H 7.579714 9.970714 9.581139 13.927795 10.589094 43 H 6.472936 8.681430 8.600556 13.558815 9.809217 44 H 3.045684 4.663145 4.600418 9.538692 5.745185 45 H 2.629422 3.927523 3.453221 7.856552 4.313489 46 H 2.745256 4.784265 4.142028 8.473459 5.015600 47 H 2.699372 4.527244 4.395823 9.380065 5.560176 48 H 3.427709 5.714057 5.375587 10.151002 6.475632 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398588 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015901 9.055258 9.003813 7.891237 6.680186 27 C 8.708977 9.622361 9.375604 8.147239 7.054319 28 C 10.085911 11.003943 10.739465 9.492791 8.420485 29 C 10.820839 11.835725 11.699300 10.512300 9.362634 30 C 10.278477 11.387183 11.411155 10.322180 9.090537 31 C 8.922153 10.050140 10.129320 9.089884 7.830307 32 H 8.945929 9.509471 9.230379 8.339614 7.699778 33 H 8.978969 10.029792 10.218212 9.385271 8.257455 34 H 5.153452 6.031262 5.848693 4.709243 3.525528 35 H 6.801671 8.063660 8.378197 7.512120 6.140206 36 H 2.910890 4.235713 5.266983 5.287548 4.292786 37 H 1.080678 2.126284 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290056 9.091655 8.712555 7.427758 6.432365 42 H 11.895508 12.901766 12.739636 11.533227 10.403175 43 H 10.988151 12.147111 12.256036 11.217133 9.955629 44 H 6.706015 7.876827 8.209111 7.450279 6.202379 45 H 5.305778 6.352938 6.569266 5.800819 4.634864 46 H 6.365132 7.340225 7.213014 6.060439 4.840766 47 H 6.750597 7.895019 8.042829 7.080933 5.780474 48 H 7.781877 8.869209 8.853069 7.736150 6.466580 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380329 32 H 5.149609 5.149217 5.730166 6.280998 6.275864 33 H 3.380939 4.288252 4.716024 4.429903 3.545430 34 H 3.182047 3.591199 4.972928 5.854773 5.615182 35 H 2.708616 3.937671 4.875911 4.948122 4.036923 36 H 7.235132 8.258240 9.529978 9.937616 9.111296 37 H 8.323981 9.154076 10.513230 11.133261 10.468548 38 H 10.034901 10.648843 12.031285 12.830904 12.334171 39 H 8.109408 8.183270 9.480735 10.594550 10.544419 40 H 5.853446 6.107331 7.455483 8.452936 8.277098 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896234 4.194362 5.172797 5.233396 4.260444 45 H 3.444034 4.433390 5.669201 6.124975 5.452126 46 H 3.360006 3.612953 4.718066 5.485962 5.324534 47 H 3.996496 4.612452 5.524012 5.913600 5.448415 48 H 2.664219 3.039707 3.796373 4.215551 3.950414 31 32 33 34 35 31 C 0.000000 32 H 5.733465 0.000000 33 H 2.923019 4.152120 0.000000 34 H 4.416674 5.373891 5.236188 0.000000 35 H 2.802292 7.008353 4.401448 3.493624 0.000000 36 H 7.761627 9.337892 8.024350 5.258287 5.199079 37 H 9.094261 9.389640 9.049088 5.699762 6.827037 38 H 10.982659 10.326589 10.833193 7.060547 8.936072 39 H 9.384649 8.349646 9.759178 4.970031 8.039364 40 H 7.073608 7.171893 7.730718 2.701236 5.585707 41 H 3.358152 5.069542 4.986193 3.153182 4.414158 42 H 3.376682 6.966365 5.203480 6.903965 5.945638 43 H 2.129216 6.955942 3.776913 6.532769 4.528224 44 H 2.969389 5.152375 2.546127 3.532447 2.452456 45 H 4.131318 4.677438 3.708977 2.391550 3.254605 46 H 4.352977 7.437635 6.384558 2.558645 3.053945 47 H 4.501068 8.581887 6.690660 3.844833 2.509811 48 H 3.199778 7.601559 5.768442 3.657284 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266499 0.000000 38 H 4.687852 2.450184 0.000000 39 H 6.302265 4.943056 4.290438 0.000000 40 H 4.766379 4.285162 4.942096 2.466784 0.000000 41 H 8.179014 8.846167 10.141875 7.359706 5.433512 42 H 10.992787 12.211346 13.901698 11.576838 9.474491 43 H 9.606761 11.093454 13.060321 11.493243 9.188476 44 H 5.523662 6.713974 8.682897 7.990028 5.784110 45 H 4.824702 5.494365 7.201948 6.325334 4.279390 46 H 5.801819 6.805606 8.361165 6.284905 3.967179 47 H 5.430310 6.940096 8.820119 7.494066 5.126236 48 H 6.718575 8.074009 9.858519 7.989548 5.623304 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653856 6.242869 4.712691 0.000000 45 H 4.477376 7.181868 6.118684 1.767529 0.000000 46 H 3.373990 6.437836 6.188011 4.650856 4.329036 47 H 4.722758 6.817271 6.074884 4.768515 4.904863 48 H 3.317558 5.104883 4.705942 4.427621 4.775499 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390045 0.0703934 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4047253569 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3648802041 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000039 0.000002 -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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 64. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1365 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1648. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3078 780. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000011 0.000004314 0.000001542 2 9 0.000002399 0.000003523 0.000001618 3 9 -0.000001746 -0.000001443 -0.000000815 4 8 -0.000000652 -0.000001025 -0.000000474 5 7 0.000003504 -0.000001117 0.000000443 6 7 0.000003513 -0.000002760 -0.000000217 7 7 0.000006001 -0.000002265 0.000000431 8 7 -0.000001229 0.000000938 -0.000000054 9 7 -0.000003276 -0.000006305 -0.000002751 10 6 0.000004859 -0.000003494 -0.000000614 11 6 0.000005137 -0.000000877 0.000000525 12 6 0.000002508 0.000000526 0.000000626 13 6 0.000000034 0.000000821 0.000000332 14 6 -0.000000721 0.000002590 0.000000672 15 6 -0.000003074 0.000002791 0.000000413 16 6 -0.000000621 0.000002399 0.000000774 17 6 -0.000000444 0.000002959 0.000000967 18 6 -0.000001034 0.000001156 0.000000227 19 6 -0.000002867 -0.000005025 -0.000002250 20 6 -0.000001483 -0.000000469 -0.000000436 21 6 -0.000000976 -0.000000404 -0.000000238 22 6 -0.000001480 -0.000001904 -0.000000910 23 6 -0.000002333 -0.000003540 -0.000001547 24 6 -0.000002917 -0.000003523 -0.000001750 25 6 -0.000002404 -0.000002054 -0.000001185 26 6 0.000000320 0.000000834 0.000000377 27 6 -0.000000742 -0.000000433 -0.000000214 28 6 -0.000000795 -0.000000111 -0.000000278 29 6 0.000000331 0.000001198 0.000000482 30 6 0.000001326 0.000002488 0.000001181 31 6 0.000001320 0.000002363 0.000000923 32 1 0.000005123 -0.000005182 -0.000000836 33 1 0.000005386 0.000000896 0.000001223 34 1 -0.000001048 -0.000000920 -0.000000513 35 1 -0.000000003 0.000003772 0.000001302 36 1 -0.000000127 0.000003478 0.000001156 37 1 -0.000000171 0.000000767 0.000000242 38 1 -0.000001027 -0.000001865 -0.000000805 39 1 -0.000003644 -0.000004782 -0.000002297 40 1 -0.000002840 -0.000002080 -0.000001216 41 1 -0.000001567 -0.000001514 -0.000000772 42 1 0.000000274 0.000001331 0.000000508 43 1 0.000002186 0.000003633 0.000001631 44 1 0.000003250 0.000001852 0.000001207 45 1 0.000002381 -0.000000032 0.000000393 46 1 -0.000003788 0.000001501 -0.000000164 47 1 -0.000003748 0.000004067 0.000000711 48 1 -0.000003084 0.000002928 0.000000429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006305 RMS 0.000002236 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 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= 5.96D-11 DEPred=-1.38D-11 R=-4.32D+00 Trust test=-4.32D+00 RLast= 9.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-3.85307758D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052725D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002775 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 -0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65389 R6 1.83695 -0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 -0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 -0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 -0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05306 R20 2.05490 -0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 -0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 -0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 -0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 -0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 -0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 -0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85595 -0.00000 0.00000 -0.00000 -0.00000 1.85595 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12652 0.00000 0.00000 -0.00000 -0.00000 2.12652 A5 2.23828 0.00000 0.00000 0.00000 0.00000 2.23828 A6 1.78433 0.00000 0.00000 0.00000 0.00000 1.78433 A7 1.78512 -0.00000 0.00000 -0.00000 -0.00000 1.78512 A8 1.95843 0.00000 0.00000 0.00000 0.00000 1.95843 A9 2.01205 0.00000 0.00000 0.00000 0.00000 2.01205 A10 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A11 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A12 1.92748 0.00000 0.00000 0.00000 0.00000 1.92748 A13 2.13866 0.00000 0.00000 0.00000 0.00000 2.13866 A14 2.21698 -0.00000 0.00000 -0.00000 -0.00000 2.21698 A15 1.97194 -0.00000 0.00000 -0.00000 -0.00000 1.97194 A16 1.87898 0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.88470 0.00000 0.00000 -0.00000 -0.00000 1.88470 A18 1.93174 0.00000 0.00000 0.00000 0.00000 1.93174 A19 1.89592 0.00000 0.00000 -0.00000 -0.00000 1.89592 A20 1.89888 -0.00000 0.00000 0.00000 0.00000 1.89888 A21 1.91452 0.00000 0.00000 -0.00000 -0.00000 1.91452 A22 1.92787 -0.00000 0.00000 0.00000 0.00000 1.92787 A23 1.86674 -0.00000 0.00000 -0.00000 -0.00000 1.86674 A24 1.90099 0.00000 0.00000 0.00000 0.00000 1.90099 A25 1.93940 -0.00000 0.00000 0.00000 0.00000 1.93940 A26 1.91438 -0.00000 0.00000 -0.00000 -0.00000 1.91438 A27 1.94144 -0.00000 0.00000 0.00000 0.00000 1.94144 A28 1.91691 0.00000 0.00000 0.00000 0.00000 1.91691 A29 1.87947 0.00000 0.00000 0.00000 0.00000 1.87947 A30 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A31 1.91199 0.00000 0.00000 0.00000 0.00000 1.91199 A32 1.89700 0.00000 0.00000 0.00000 0.00000 1.89700 A33 1.91786 -0.00000 0.00000 -0.00000 -0.00000 1.91786 A34 1.92685 -0.00000 0.00000 -0.00000 -0.00000 1.92685 A35 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A36 1.89886 0.00000 0.00000 -0.00000 -0.00000 1.89886 A37 1.89673 -0.00000 0.00000 -0.00000 -0.00000 1.89673 A38 1.89439 -0.00000 0.00000 0.00000 0.00000 1.89439 A39 1.98566 -0.00000 0.00000 -0.00000 -0.00000 1.98566 A40 2.14989 0.00000 0.00000 0.00000 0.00000 2.14989 A41 2.14761 -0.00000 0.00000 -0.00000 -0.00000 2.14761 A42 1.92937 -0.00000 0.00000 0.00000 0.00000 1.92937 A43 2.10589 0.00000 0.00000 -0.00000 -0.00000 2.10588 A44 2.24779 0.00000 0.00000 0.00000 0.00000 2.24780 A45 1.98937 0.00000 0.00000 -0.00000 -0.00000 1.98937 A46 2.08545 -0.00000 0.00000 -0.00000 -0.00000 2.08545 A47 2.20833 0.00000 0.00000 0.00000 0.00000 2.20833 A48 2.11579 0.00000 0.00000 0.00000 0.00000 2.11579 A49 2.09186 -0.00000 0.00000 0.00000 0.00000 2.09186 A50 2.07553 0.00000 0.00000 -0.00000 -0.00000 2.07553 A51 2.10838 -0.00000 0.00000 0.00000 0.00000 2.10838 A52 2.09833 0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07639 -0.00000 0.00000 -0.00000 -0.00000 2.07639 A54 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A55 2.10031 -0.00000 0.00000 -0.00000 -0.00000 2.10031 A56 2.09266 0.00000 0.00000 0.00000 0.00000 2.09266 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09549 -0.00000 0.00000 0.00000 0.00000 2.09549 A59 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A60 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A61 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A62 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A63 2.10810 -0.00000 0.00000 0.00000 0.00000 2.10810 A64 2.08179 0.00000 0.00000 0.00000 0.00000 2.08179 A65 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A66 2.10319 -0.00000 0.00000 -0.00000 -0.00000 2.10319 A67 2.13501 0.00000 0.00000 0.00000 0.00000 2.13501 A68 2.04497 -0.00000 0.00000 -0.00000 -0.00000 2.04497 A69 2.08945 -0.00000 0.00000 -0.00000 -0.00000 2.08945 A70 2.09013 -0.00000 0.00000 -0.00000 -0.00000 2.09013 A71 2.10361 0.00000 0.00000 0.00000 0.00000 2.10361 A72 2.06888 -0.00000 0.00000 -0.00000 -0.00000 2.06888 A73 2.07449 0.00000 0.00000 0.00000 0.00000 2.07449 A74 2.13982 -0.00000 0.00000 0.00000 0.00000 2.13982 A75 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 A76 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A77 2.12099 0.00000 0.00000 0.00000 0.00000 2.12099 A78 2.07770 0.00000 0.00000 -0.00000 -0.00000 2.07770 A79 2.12204 0.00000 0.00000 0.00000 0.00000 2.12204 A80 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A81 2.07417 -0.00000 0.00000 -0.00000 -0.00000 2.07417 A82 2.05734 -0.00000 0.00000 -0.00000 -0.00000 2.05734 A83 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A84 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D2 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13328 D3 0.00539 0.00000 0.00000 0.00000 0.00000 0.00539 D4 -3.11981 0.00000 0.00000 -0.00000 -0.00000 -3.11981 D5 1.23305 0.00000 0.00000 0.00001 0.00001 1.23306 D6 -0.86260 -0.00000 0.00000 0.00001 0.00001 -0.86259 D7 -2.94506 0.00000 0.00000 0.00001 0.00001 -2.94505 D8 0.00640 -0.00000 0.00000 -0.00000 -0.00000 0.00640 D9 3.07635 -0.00000 0.00000 -0.00000 -0.00000 3.07635 D10 -0.00823 -0.00000 0.00000 -0.00000 -0.00000 -0.00823 D11 -3.13780 0.00000 0.00000 0.00000 0.00000 -3.13780 D12 -3.07232 -0.00000 0.00000 0.00000 0.00000 -3.07232 D13 0.08129 0.00000 0.00000 0.00001 0.00001 0.08130 D14 -1.35646 -0.00000 0.00000 -0.00002 -0.00002 -1.35649 D15 2.78835 -0.00000 0.00000 -0.00003 -0.00003 2.78832 D16 0.74082 -0.00000 0.00000 -0.00003 -0.00003 0.74079 D17 1.69925 -0.00000 0.00000 -0.00003 -0.00003 1.69923 D18 -0.43912 -0.00000 0.00000 -0.00003 -0.00003 -0.43915 D19 -2.48665 -0.00000 0.00000 -0.00003 -0.00003 -2.48668 D20 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D21 3.13065 -0.00000 0.00000 -0.00000 -0.00000 3.13065 D22 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D23 -3.13520 -0.00000 0.00000 -0.00000 -0.00000 -3.13520 D24 0.00600 0.00000 0.00000 0.00000 0.00000 0.00601 D25 3.13490 0.00000 0.00000 -0.00000 -0.00000 3.13490 D26 -0.00604 0.00000 0.00000 0.00000 0.00000 -0.00604 D27 -3.13897 0.00000 0.00000 0.00001 0.00001 -3.13897 D28 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D29 -3.13912 -0.00000 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D102 -0.01043 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D103 -0.00195 -0.00000 0.00000 0.00000 0.00000 -0.00195 D104 3.13706 -0.00000 0.00000 0.00000 0.00000 3.13706 D105 0.02911 -0.00000 0.00000 0.00000 0.00000 0.02911 D106 -3.13400 0.00000 0.00000 0.00000 0.00000 -3.13400 D107 -3.11849 -0.00000 0.00000 -0.00000 -0.00000 -3.11849 D108 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D109 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D110 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D111 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D112 -3.14010 0.00000 0.00000 -0.00000 -0.00000 -3.14010 D113 -3.13831 -0.00000 0.00000 -0.00000 -0.00000 -3.13831 D114 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00169 D115 0.00455 -0.00000 0.00000 -0.00000 -0.00000 0.00455 D116 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D117 -0.00481 -0.00000 0.00000 -0.00000 -0.00000 -0.00481 D118 3.13355 0.00000 0.00000 0.00000 0.00000 3.13356 D119 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12212 0.00000 0.00000 0.00000 0.00000 3.12212 D122 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D123 -0.01631 0.00000 0.00000 -0.00000 -0.00000 -0.01631 D124 -3.13658 -0.00000 0.00000 0.00000 0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.738987D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901839 8.101483 6.704209 2 9 0 -1.704630 11.027364 3.033235 3 9 0 2.317919 9.179428 -0.077770 4 8 0 1.178725 8.316917 4.486455 5 7 0 1.080398 11.284865 4.982750 6 7 0 2.362980 11.070290 5.339890 7 7 0 2.165392 13.019799 4.214695 8 7 0 -0.479054 7.325833 6.511564 9 7 0 3.573592 4.012757 12.031485 10 6 0 2.969506 12.137807 4.858376 11 6 0 0.983844 12.443666 4.310739 12 6 0 0.046619 10.313059 5.239229 13 6 0 0.063795 9.133629 4.237090 14 6 0 -1.256567 8.316978 4.394173 15 6 0 -1.258388 7.086946 3.485876 16 6 0 -1.425893 7.893488 5.822672 17 6 0 -2.170081 7.374665 8.070934 18 6 0 -0.876431 7.028217 7.795203 19 6 0 2.818879 4.523977 11.315281 20 6 0 0.069650 6.386336 8.713030 21 6 0 -0.206004 6.278556 10.080084 22 6 0 0.689029 5.667111 10.935955 23 6 0 1.889062 5.153209 10.434082 24 6 0 2.177873 5.258801 9.070993 25 6 0 1.273042 5.869966 8.223221 26 6 0 0.190193 9.631059 2.809688 27 6 0 1.219911 9.176779 1.992225 28 6 0 1.314255 9.633870 0.690920 29 6 0 0.417200 10.536722 0.151818 30 6 0 -0.612064 11.000276 0.959341 31 6 0 -0.703518 10.541396 2.257945 32 1 0 4.029056 12.287940 4.982906 33 1 0 0.047279 12.817212 3.931519 34 1 0 1.001542 7.861370 5.326697 35 1 0 -2.084783 8.971398 4.123439 36 1 0 -2.727152 7.231299 8.980378 37 1 0 -1.121354 6.686723 10.484311 38 1 0 0.469733 5.590267 11.990836 39 1 0 3.104896 4.861005 8.684486 40 1 0 1.490041 5.946648 7.168360 41 1 0 1.939320 8.473079 2.379000 42 1 0 0.526703 10.868984 -0.869550 43 1 0 -1.338846 11.711810 0.596606 44 1 0 -0.907938 10.830810 5.206114 45 1 0 0.197110 9.919362 6.241629 46 1 0 -0.406009 6.452285 3.720484 47 1 0 -2.172325 6.512836 3.626485 48 1 0 -1.194028 7.384738 2.440868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844599 0.000000 3 F 8.625722 5.410557 0.000000 4 O 4.649285 4.215698 4.782660 0.000000 5 N 5.381036 3.409295 5.619002 3.010762 0.000000 6 N 6.196249 4.676318 5.738331 3.116388 1.348558 7 N 7.487613 4.510290 5.761681 4.812947 2.185662 8 N 2.551202 5.225145 7.394471 2.798491 4.521404 9 N 9.328920 12.571111 13.225175 9.010475 10.429968 10 C 7.360143 5.139238 5.791555 4.236086 2.076466 11 C 6.299348 3.296335 5.629745 4.135083 1.343035 12 C 3.966187 2.905772 5.891893 2.415143 1.441834 13 C 3.993368 2.857066 4.868387 1.404376 2.493452 14 C 2.844227 3.065796 5.789563 2.437040 3.823111 15 C 3.753383 3.991354 5.465165 2.907492 5.033197 16 C 1.731700 4.204739 7.105279 2.957838 4.299814 17 C 1.712212 6.239973 9.476323 4.995081 5.949131 18 C 2.538591 6.273390 8.764433 4.102710 5.464259 19 C 8.172340 11.460735 12.317703 7.981815 9.425119 20 C 3.975781 7.546342 9.493906 4.777146 6.239566 21 C 4.689042 8.628739 10.861272 6.112370 7.259530 22 C 6.060377 9.844536 11.674407 6.989801 8.194692 23 C 6.749593 10.109048 11.264696 6.774060 8.244280 24 C 6.283787 9.208945 9.954436 5.600746 7.364213 25 C 4.971589 7.899445 8.997264 4.467649 6.313390 26 C 5.202649 2.364317 3.615052 2.348555 2.872235 27 C 6.351998 3.614043 2.343183 2.638606 3.661519 28 C 7.502220 4.067178 1.343407 4.019804 4.604376 29 C 7.738232 3.611850 2.346847 4.929151 4.933300 30 C 6.830050 2.344242 3.602206 4.779945 4.374155 31 C 5.527663 1.356269 4.054578 3.668433 3.340608 32 H 8.278080 6.185905 6.180719 4.913234 3.114602 33 H 6.214757 2.660761 5.870577 4.673411 2.126149 34 H 4.146273 4.754666 5.716502 0.972072 3.441632 35 H 2.843362 2.357978 6.089107 3.348225 4.013591 36 H 2.443089 7.129108 10.549787 6.052255 6.849078 37 H 4.411444 8.642910 11.384187 6.627380 7.500519 38 H 6.754416 10.701799 12.725924 8.015799 9.050670 39 H 7.106551 9.648428 9.800268 5.768616 7.685533 40 H 4.913996 7.288268 7.977634 3.592730 5.782842 41 H 6.502487 4.497862 2.584180 2.245942 3.927263 42 H 8.762180 4.498407 2.586498 5.968666 5.893127 43 H 7.265000 2.557231 4.498852 5.744074 5.027254 44 H 3.697182 2.322661 6.407234 3.345404 2.051715 45 H 3.622450 3.890768 6.706723 2.571387 2.056593 46 H 4.225120 4.805213 5.411453 2.564166 5.211194 47 H 3.539545 4.577297 6.402695 3.901769 5.932277 48 H 4.648271 3.725633 4.679553 3.268539 5.181232 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844682 6.685055 0.000000 9 N 9.800601 12.008832 7.607229 0.000000 10 C 1.318834 1.356036 6.146601 10.855177 0.000000 11 C 2.201665 1.318032 5.759855 11.721644 2.082380 12 C 2.439069 3.586825 3.289178 9.913026 3.466702 13 C 3.202042 4.418091 2.955680 9.964667 4.225428 14 C 4.645022 5.818809 2.463786 10.009260 5.716110 15 C 5.693743 6.888555 3.133563 10.287181 6.728302 16 C 4.967969 6.462352 1.301272 8.865905 6.185762 17 C 6.454835 8.095335 2.300780 7.744557 7.708659 18 C 5.732426 7.613921 1.376304 6.844106 7.037337 19 C 8.875097 11.091635 6.465481 1.159261 9.984224 20 C 6.211027 8.284322 2.455643 5.378069 7.506460 21 C 7.213170 9.245035 3.729031 4.819456 8.466459 22 C 7.956908 10.070601 4.867341 3.501111 9.165558 23 C 7.822227 10.031967 5.070938 2.586497 9.002248 24 C 6.908603 9.155156 4.228777 3.502166 8.105156 25 C 6.045240 8.245282 2.849413 4.821269 7.313413 26 C 3.632398 4.166415 4.412012 11.316105 4.266789 27 C 4.012337 4.538954 5.170775 11.532288 4.477006 28 C 4.977555 4.960438 6.513287 12.857291 5.135879 29 C 5.566584 5.072358 7.180491 13.915869 5.588330 30 C 5.295753 4.731814 6.659310 13.745454 5.415172 31 C 4.379672 4.266380 5.336995 12.507553 4.775131 32 H 2.094258 2.144530 6.876217 10.879732 1.077355 33 H 3.224549 2.146541 6.090066 12.472480 3.140075 34 H 3.485807 5.403747 1.970501 8.147481 4.730763 35 H 5.066330 5.870424 3.315025 10.915242 6.009336 36 H 7.341693 8.952959 3.340348 7.705040 8.574186 37 H 7.604032 9.498349 4.074766 5.620174 8.837455 38 H 8.823271 10.887680 5.825359 3.481972 9.999557 39 H 7.091684 9.350274 4.862269 3.484480 8.222488 40 H 5.509722 7.694784 2.492161 5.633037 6.771654 41 H 3.961296 4.908518 4.923697 10.758056 4.542997 42 H 6.478394 5.758547 8.249019 14.924077 6.355025 43 H 6.050935 5.203949 7.413688 14.634340 6.075035 44 H 3.282400 3.901275 3.764705 10.637464 4.106548 45 H 2.613190 4.194677 2.693781 8.933702 3.810653 46 H 5.622788 7.070261 2.925500 9.532117 6.709252 47 H 6.653957 7.842343 3.442647 10.483797 7.719863 48 H 5.885570 6.796034 4.133428 11.228552 6.765429 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436315 1.547783 0.000000 14 C 4.696377 2.529180 1.560432 0.000000 15 C 5.865361 3.896806 2.549785 1.529047 0.000000 16 C 5.366275 2.891889 2.504235 1.499542 2.477738 17 C 7.055571 4.643972 4.773103 3.903977 4.683665 18 C 6.702925 4.263240 4.239924 3.656831 4.326620 19 C 10.730910 8.838399 8.884828 8.882446 9.191980 20 C 7.543684 5.242802 5.251827 4.913121 5.438536 21 C 8.526996 6.306735 6.508825 6.130940 6.726409 22 C 9.481672 7.379039 7.568517 7.321342 7.830200 23 C 9.563760 7.550175 7.588020 7.508989 7.869138 24 C 8.701035 6.691053 6.546009 6.558999 6.807608 25 C 7.655369 5.490847 5.291787 5.200807 5.507414 26 C 3.285392 2.527529 1.516868 2.516051 3.004684 27 C 4.012952 3.634664 2.525448 3.555496 3.569365 28 C 4.594260 4.770253 3.793312 4.696532 4.573521 29 C 4.610223 5.105791 4.333937 5.072113 5.081780 30 C 3.982734 4.384469 3.832074 4.406080 4.702687 31 C 3.267994 3.082677 2.547075 3.133268 3.707954 32 H 3.122398 4.452602 5.121446 6.637240 7.566274 33 H 1.077265 2.825046 3.696272 4.708095 5.894006 34 H 4.693604 2.632547 1.919702 2.485204 3.015898 35 H 4.637694 2.754617 2.157689 1.089726 2.154199 36 H 7.921225 5.584555 5.822974 4.937064 5.689258 37 H 8.699841 6.482697 6.813200 6.306012 7.011208 38 H 10.306177 8.250333 8.534681 8.253749 8.806861 39 H 9.006957 7.137770 6.876260 7.026585 7.142731 40 H 7.115721 4.987039 4.558878 4.567104 4.734430 41 H 4.517755 3.892139 2.721473 3.781399 3.656757 42 H 5.433600 6.152781 5.413272 6.115518 6.038220 43 H 4.441317 5.042813 4.676275 5.094425 5.453781 44 H 2.642318 1.086435 2.182589 2.664609 4.135039 45 H 3.274050 1.087406 2.157156 2.844978 4.211321 46 H 6.178733 4.173372 2.770777 2.157402 1.088295 47 H 6.753100 4.686827 3.498804 2.163998 1.088418 48 H 5.816555 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598631 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713988 3.015914 2.496426 3.708662 1.398727 22 C 5.964504 4.393017 3.763987 2.446815 2.417087 23 C 6.305803 5.195765 4.257615 1.427237 2.791573 24 C 5.520896 4.937783 3.753298 2.446974 2.417452 25 C 4.140232 3.760639 2.478907 3.709735 1.398107 26 C 3.835226 6.192166 5.724319 10.263400 6.737373 27 C 4.829021 7.189601 6.533416 10.541567 7.367421 28 C 6.072251 8.468130 7.877778 11.884947 8.743556 29 C 6.522443 8.910950 8.509079 12.905195 9.520548 30 C 5.828074 8.133095 7.910509 12.686974 9.048363 31 C 4.498947 6.780106 6.559997 11.430308 7.715597 32 H 7.054990 8.491495 7.722533 10.091711 8.026185 33 H 5.476290 7.188377 7.020951 11.444625 8.013707 34 H 2.477795 4.222193 3.211612 7.092534 3.809383 35 H 2.117408 4.259055 4.326421 9.774868 5.691087 36 H 3.478919 1.076091 2.207046 6.598471 2.933861 37 H 4.824924 2.719831 2.721746 4.570931 2.155494 38 H 6.851604 5.051567 4.634997 2.666802 3.396735 39 H 6.157433 5.875399 4.619373 2.667673 3.397083 40 H 3.755494 4.031174 2.676362 4.581130 2.144025 41 H 4.849687 7.105758 6.273064 9.809492 6.926044 42 H 7.579713 9.970715 9.581139 13.927789 10.589092 43 H 6.472939 8.681438 8.600562 13.558821 9.809224 44 H 3.045699 4.663168 4.600444 9.538722 5.745214 45 H 2.629416 3.927522 3.453231 7.856576 4.313506 46 H 2.745255 4.784260 4.142020 8.473441 5.015587 47 H 2.699370 4.527238 4.395813 9.380046 5.560162 48 H 3.427709 5.714055 5.375582 10.150989 6.475624 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782291 2.404398 1.382375 0.000000 26 C 8.015915 9.055271 9.003814 7.891226 6.680173 27 C 8.708983 9.622365 9.375597 8.147220 7.054300 28 C 10.085917 11.003946 10.739457 9.492771 8.420465 29 C 10.820851 11.835734 11.699296 10.512283 9.362618 30 C 10.278496 11.387199 11.411158 10.322169 9.090525 31 C 8.922174 10.050159 10.129326 9.089876 7.830298 32 H 8.945929 9.509466 9.230345 8.339552 7.699717 33 H 8.979032 10.029851 10.218240 9.385265 8.257446 34 H 5.153460 6.031269 5.848693 4.709233 3.525514 35 H 6.801678 8.063666 8.378199 7.512117 6.140201 36 H 2.910887 4.235712 5.266986 5.287554 4.292793 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398984 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290056 9.091653 8.712542 7.427736 6.432343 42 H 11.895519 12.901774 12.739631 11.533209 10.403157 43 H 10.988173 12.147131 12.256042 11.217124 9.955619 44 H 6.706065 7.876875 8.209141 7.450288 6.202385 45 H 5.305818 6.352977 6.569290 5.800823 4.634861 46 H 6.365115 7.340205 7.212998 6.060428 4.840758 47 H 6.750574 7.894995 8.042812 7.080925 5.780469 48 H 7.781866 8.869196 8.853058 7.736141 6.466573 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385749 1.380328 32 H 5.149637 5.149251 5.730216 6.281057 6.275918 33 H 3.380902 4.288202 4.715970 4.429855 3.545396 34 H 3.182046 3.591196 4.972925 5.854770 5.615180 35 H 2.708618 3.937672 4.875912 4.948124 4.036925 36 H 7.235134 8.258238 9.529976 9.937618 9.111302 37 H 8.324007 9.154093 10.513248 11.133285 10.468580 38 H 10.034920 10.648853 12.031295 12.830921 12.334195 39 H 8.109387 8.183241 9.480704 10.594522 10.544397 40 H 5.853419 6.107298 7.455451 8.452907 8.277072 41 H 2.141461 1.078118 2.141906 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400768 3.862819 3.371302 2.159251 1.079847 44 H 2.896231 4.194359 5.172793 5.233392 4.260439 45 H 3.444036 4.433394 5.669206 6.124979 5.452128 46 H 3.360001 3.612944 4.718056 5.485952 5.324527 47 H 3.996494 4.612447 5.524005 5.913595 5.448411 48 H 2.664218 3.039704 3.796367 4.215543 3.950408 31 32 33 34 35 31 C 0.000000 32 H 5.733505 0.000000 33 H 2.922991 4.152119 0.000000 34 H 4.416674 5.373877 5.236173 0.000000 35 H 2.802295 7.008364 4.401455 3.493622 0.000000 36 H 7.761634 9.337867 8.024392 5.258283 5.199081 37 H 9.094294 9.389665 9.049181 5.699777 6.827050 38 H 10.982685 10.326601 10.833273 7.060558 8.936081 39 H 9.384631 8.349559 9.759147 4.970014 8.039356 40 H 7.073584 7.171805 7.730676 2.701206 5.585698 41 H 3.358152 5.069565 4.986143 3.153178 4.414158 42 H 3.376682 6.966431 5.203432 6.903962 5.945640 43 H 2.129215 6.955999 3.776890 6.532769 4.528227 44 H 2.969385 5.152374 2.546139 3.532453 2.452461 45 H 4.131319 4.677431 3.708988 2.391556 3.254596 46 H 4.352972 7.437632 6.384535 2.558640 3.053945 47 H 4.501066 8.581890 6.690653 3.844828 2.509811 48 H 3.199774 7.601576 5.768419 3.657283 2.478302 36 37 38 39 40 36 H 0.000000 37 H 2.266487 0.000000 38 H 4.687848 2.450182 0.000000 39 H 6.302272 4.943056 4.290438 0.000000 40 H 4.766388 4.285163 4.942096 2.466783 0.000000 41 H 8.179008 8.846177 10.141877 7.359674 5.433477 42 H 10.992789 12.211370 13.901714 11.576809 9.474461 43 H 9.606769 11.093489 13.060350 11.493223 9.188452 44 H 5.523685 6.714042 8.682956 7.990024 5.784095 45 H 4.824701 5.494420 7.201998 6.325326 4.279364 46 H 5.801815 6.805588 8.361144 6.284898 3.967180 47 H 5.430304 6.940069 8.820090 7.494064 5.126244 48 H 6.718572 8.074000 9.858505 7.989540 5.623301 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517984 0.000000 44 H 4.653853 6.242864 4.712686 0.000000 45 H 4.477380 7.181872 6.118686 1.767529 0.000000 46 H 3.373982 6.437825 6.188005 4.650861 4.329034 47 H 4.722752 6.817265 6.074881 4.768522 4.904857 48 H 3.317557 5.104875 4.705936 4.427623 4.775496 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390041 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4043148195 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3644696720 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000045 -0.000000 0.000005 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3297. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3328 2861. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3297. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2939 2709. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000037 0.000004312 0.000001378 2 9 0.000002411 0.000003562 0.000001640 3 9 -0.000001775 -0.000001410 -0.000000793 4 8 -0.000000932 -0.000000866 -0.000000429 5 7 0.000004007 -0.000000753 0.000000223 6 7 0.000003678 -0.000002997 -0.000000490 7 7 0.000005617 -0.000002349 0.000000049 8 7 -0.000001182 0.000000842 0.000000265 9 7 -0.000003240 -0.000006301 -0.000002715 10 6 0.000004888 -0.000003784 -0.000000044 11 6 0.000004952 -0.000000335 0.000000837 12 6 0.000002365 0.000000379 0.000000563 13 6 0.000000597 0.000000548 0.000000220 14 6 -0.000000936 0.000002481 0.000000811 15 6 -0.000002946 0.000002793 0.000000409 16 6 -0.000000846 0.000002457 0.000000618 17 6 -0.000000302 0.000002876 0.000000898 18 6 -0.000000961 0.000001118 0.000000175 19 6 -0.000002858 -0.000005080 -0.000002201 20 6 -0.000001457 -0.000000426 -0.000000381 21 6 -0.000000946 -0.000000403 -0.000000383 22 6 -0.000001344 -0.000001902 -0.000000908 23 6 -0.000002464 -0.000003437 -0.000001707 24 6 -0.000002906 -0.000003600 -0.000001688 25 6 -0.000002500 -0.000002046 -0.000001076 26 6 0.000000254 0.000000957 0.000000312 27 6 -0.000000755 -0.000000333 -0.000000340 28 6 -0.000000669 -0.000000294 -0.000000067 29 6 0.000000253 0.000001291 0.000000443 30 6 0.000001377 0.000002516 0.000000986 31 6 0.000001310 0.000002220 0.000001148 32 1 0.000005189 -0.000005140 -0.000000858 33 1 0.000005400 0.000000681 0.000001248 34 1 -0.000000978 -0.000000921 -0.000000475 35 1 -0.000000021 0.000003844 0.000001279 36 1 -0.000000141 0.000003501 0.000001176 37 1 -0.000000186 0.000000845 0.000000244 38 1 -0.000001002 -0.000001844 -0.000000814 39 1 -0.000003698 -0.000004789 -0.000002273 40 1 -0.000002869 -0.000002096 -0.000001227 41 1 -0.000001592 -0.000001498 -0.000000833 42 1 0.000000263 0.000001347 0.000000495 43 1 0.000002195 0.000003635 0.000001624 44 1 0.000003092 0.000001836 0.000001175 45 1 0.000002385 0.000000030 0.000000460 46 1 -0.000003841 0.000001508 -0.000000166 47 1 -0.000003799 0.000004036 0.000000711 48 1 -0.000003127 0.000002989 0.000000482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006301 RMS 0.000002237 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 0.000000057 Search for a local minimum. Step number 203 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 203 DE= 3.18D-12 DEPred=-1.74D-11 R=-1.83D-01 Trust test=-1.83D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-5.50048602D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052724D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003160 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 -0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65389 -0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 -0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 -0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 -0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05306 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 -0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 -0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 -0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 -0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 -0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 -0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 -0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85595 0.00000 0.00000 0.00000 0.00000 1.85595 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12652 0.00000 0.00000 0.00000 0.00000 2.12652 A5 2.23828 -0.00000 0.00000 -0.00000 -0.00000 2.23828 A6 1.78433 -0.00000 0.00000 -0.00000 -0.00000 1.78433 A7 1.78512 0.00000 0.00000 0.00000 0.00000 1.78512 A8 1.95843 -0.00000 0.00000 -0.00000 -0.00000 1.95843 A9 2.01205 -0.00000 0.00000 0.00000 0.00000 2.01205 A10 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A11 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A12 1.92748 -0.00000 0.00000 -0.00000 -0.00000 1.92748 A13 2.13866 -0.00000 0.00000 -0.00000 -0.00000 2.13866 A14 2.21698 0.00000 0.00000 0.00000 0.00000 2.21698 A15 1.97194 0.00000 0.00000 0.00000 0.00000 1.97194 A16 1.87898 -0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.88470 -0.00000 0.00000 0.00000 0.00000 1.88470 A18 1.93174 -0.00000 0.00000 -0.00000 -0.00000 1.93174 A19 1.89592 -0.00000 0.00000 0.00000 0.00000 1.89592 A20 1.89888 0.00000 0.00000 -0.00000 -0.00000 1.89888 A21 1.91452 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.246959D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901839 8.101468 6.704197 2 9 0 -1.704621 11.027362 3.033250 3 9 0 2.317926 9.179451 -0.077773 4 8 0 1.178729 8.316898 4.486445 5 7 0 1.080396 11.284855 4.982750 6 7 0 2.362990 11.070277 5.339846 7 7 0 2.165358 13.019818 4.214713 8 7 0 -0.479053 7.325820 6.511558 9 7 0 3.573585 4.012776 12.031503 10 6 0 2.969495 12.137812 4.858345 11 6 0 0.983815 12.443676 4.310777 12 6 0 0.046628 10.313038 5.239234 13 6 0 0.063802 9.133615 4.237087 14 6 0 -1.256563 8.316966 4.394165 15 6 0 -1.258386 7.086939 3.485863 16 6 0 -1.425892 7.893472 5.822663 17 6 0 -2.170082 7.374655 8.070925 18 6 0 -0.876432 7.028209 7.795197 19 6 0 2.818873 4.523991 11.315295 20 6 0 0.069649 6.386334 8.713029 21 6 0 -0.205987 6.278602 10.080089 22 6 0 0.689044 5.667162 10.935965 23 6 0 1.889058 5.153218 10.434090 24 6 0 2.177851 5.258762 9.070994 25 6 0 1.273022 5.869923 8.223217 26 6 0 0.190200 9.631056 2.809689 27 6 0 1.219918 9.176784 1.992222 28 6 0 1.314263 9.633887 0.690921 29 6 0 0.417208 10.536745 0.151828 30 6 0 -0.612055 11.000292 0.959355 31 6 0 -0.703510 10.541400 2.257955 32 1 0 4.029048 12.287947 4.982848 33 1 0 0.047236 12.817225 3.931592 34 1 0 1.001549 7.861351 5.326688 35 1 0 -2.084776 8.971389 4.123433 36 1 0 -2.727154 7.231289 8.980369 37 1 0 -1.121321 6.686805 10.484316 38 1 0 0.469763 5.590356 11.990853 39 1 0 3.104860 4.860932 8.684485 40 1 0 1.490007 5.946569 7.168350 41 1 0 1.939326 8.473079 2.378990 42 1 0 0.526712 10.869017 -0.869537 43 1 0 -1.338836 11.711831 0.596627 44 1 0 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6.239959 9.476328 4.995083 5.949126 18 C 2.538590 6.273377 8.764441 4.102711 5.464254 19 C 8.172339 11.460720 12.317721 7.981817 9.425111 20 C 3.975781 7.546328 9.493917 4.777148 6.239559 21 C 4.689041 8.628706 10.861272 6.112360 7.259492 22 C 6.060376 9.844506 11.674411 6.989792 8.194657 23 C 6.749591 10.109032 11.264713 6.774062 8.244272 24 C 6.283785 9.208947 9.954465 5.600761 7.364235 25 C 4.971587 7.899449 8.997291 4.467666 6.313416 26 C 5.202647 2.364317 3.615052 2.348556 2.872227 27 C 6.351999 3.614043 2.343183 2.638608 3.661515 28 C 7.502220 4.067178 1.343407 4.019806 4.604366 29 C 7.738229 3.611850 2.346847 4.929153 4.933284 30 C 6.830044 2.344243 3.602206 4.779946 4.374136 31 C 5.527657 1.356269 4.054578 3.668434 3.340591 32 H 8.278094 6.185869 6.180661 4.913244 3.114602 33 H 6.214720 2.660758 5.870642 4.673444 2.126148 34 H 4.146278 4.754665 5.716506 0.972072 3.441640 35 H 2.843360 2.357974 6.089106 3.348225 4.013585 36 H 2.443089 7.129093 10.549792 6.052257 6.849073 37 H 4.411442 8.642862 11.384175 6.627359 7.500457 38 H 6.754415 10.701759 12.725920 8.015784 9.050619 39 H 7.106549 9.648442 9.800309 5.768641 7.685577 40 H 4.913994 7.288290 7.977674 3.592766 5.782900 41 H 6.502490 4.497863 2.584180 2.245945 3.927265 42 H 8.762176 4.498407 2.586498 5.968667 5.893110 43 H 7.264992 2.557231 4.498852 5.744075 5.027232 44 H 3.697163 2.322665 6.407239 3.345403 2.051715 45 H 3.622462 3.890770 6.706717 2.571384 2.056594 46 H 4.225119 4.805216 5.411467 2.564165 5.211199 47 H 3.539545 4.577296 6.402704 3.901768 5.932277 48 H 4.648269 3.725636 4.679561 3.268535 5.181229 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844695 6.685059 0.000000 9 N 9.800620 12.008835 7.607229 0.000000 10 C 1.318834 1.356036 6.146614 10.855199 0.000000 11 C 2.201666 1.318032 5.759850 11.721630 2.082381 12 C 2.439070 3.586825 3.289168 9.913005 3.466703 13 C 3.202031 4.418100 2.955678 9.964662 4.225425 14 C 4.645018 5.818810 2.463787 10.009262 5.716108 15 C 5.693734 6.888563 3.133569 10.287196 6.728300 16 C 4.967980 6.462352 1.301272 8.865905 6.185770 17 C 6.454855 8.095324 2.300780 7.744555 7.708670 18 C 5.732444 7.613917 1.376304 6.844105 7.037350 19 C 8.875116 11.091638 6.465482 1.159261 9.984246 20 C 6.211046 8.284319 2.455643 5.378069 7.506476 21 C 7.213162 9.244994 3.729028 4.819456 8.466442 22 C 7.956902 10.070565 4.867338 3.501110 9.165546 23 C 7.822245 10.031968 5.070937 2.586498 9.002268 24 C 6.908650 9.155196 4.228780 3.502166 8.105211 25 C 6.045291 8.245324 2.849417 4.821269 7.313468 26 C 3.632364 4.166418 4.412012 11.316105 4.266767 27 C 4.012296 4.538968 5.170780 11.532298 4.476983 28 C 4.977504 4.960443 6.513292 12.857303 5.135841 29 C 5.566530 5.072348 7.180494 13.915875 5.588282 30 C 5.295705 4.731792 6.659309 13.745452 5.415125 31 C 4.379632 4.266363 5.336991 12.507547 4.775094 32 H 2.094259 2.144530 6.876237 10.879773 1.077355 33 H 3.224549 2.146541 6.090051 12.472450 3.140075 34 H 3.485814 5.403769 1.970505 8.147481 4.730780 35 H 5.066321 5.870412 3.315025 10.915241 6.009326 36 H 7.341716 8.952944 3.340348 7.705035 8.574198 37 H 7.604000 9.498275 4.074759 5.620175 8.837409 38 H 8.823250 10.887621 5.825355 3.481971 9.999525 39 H 7.091752 9.350344 4.862275 3.484480 8.222570 40 H 5.509802 7.694863 2.492169 5.633038 6.771743 41 H 3.961262 4.908544 4.923705 10.758072 4.542987 42 H 6.478338 5.758533 8.249022 14.924086 6.354973 43 H 6.050887 5.203917 7.413685 14.634334 6.074984 44 H 3.282404 3.901270 3.764683 10.637430 4.106548 45 H 2.613201 4.194675 2.693772 8.933674 3.810658 46 H 5.622784 7.070279 2.925508 9.532136 6.709259 47 H 6.653951 7.842347 3.442656 10.483817 7.719862 48 H 5.885550 6.796040 4.133433 11.228567 6.765418 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436330 1.547783 0.000000 14 C 4.696380 2.529180 1.560433 0.000000 15 C 5.865372 3.896805 2.549785 1.529047 0.000000 16 C 5.366269 2.891886 2.504235 1.499542 2.477739 17 C 7.055548 4.643962 4.773101 3.903976 4.683670 18 C 6.702909 4.263226 4.239920 3.656831 4.326627 19 C 10.730896 8.838378 8.884823 8.882448 9.191994 20 C 7.543667 5.242784 5.251823 4.913122 5.438547 21 C 8.526942 6.306693 6.508806 6.130936 6.726424 22 C 9.481622 7.378998 7.568500 7.321339 7.830216 23 C 9.563745 7.550154 7.588015 7.508990 7.869151 24 C 8.701057 6.691054 6.546018 6.559005 6.807617 25 C 7.655394 5.490854 5.291798 5.200813 5.507420 26 C 3.285410 2.527528 1.516868 2.516052 3.004688 27 C 4.012983 3.634662 2.525448 3.555499 3.569371 28 C 4.594287 4.770251 3.793312 4.696535 4.573529 29 C 4.610237 5.105788 4.333937 5.072115 5.081788 30 C 3.982736 4.384466 3.832074 4.406081 4.702693 31 C 3.267996 3.082674 2.547075 3.133268 3.707958 32 H 3.122399 4.452602 5.121440 6.637237 7.566269 33 H 1.077265 2.825044 3.696293 4.708098 5.894023 34 H 4.693623 2.632544 1.919702 2.485207 3.015901 35 H 4.637686 2.754618 2.157690 1.089726 2.154199 36 H 7.921197 5.584545 5.822972 4.937064 5.689263 37 H 8.699756 6.482636 6.813169 6.306002 7.011223 38 H 10.306106 8.250281 8.534657 8.253743 8.806879 39 H 9.007006 7.137787 6.876278 7.026594 7.142738 40 H 7.115783 4.987072 4.558906 4.567114 4.734430 41 H 4.517792 3.892139 2.721474 3.781402 3.656763 42 H 5.433613 6.152778 5.413272 6.115520 6.038228 43 H 4.441308 5.042810 4.676275 5.094426 5.453786 44 H 2.642310 1.086435 2.182589 2.664602 4.135034 45 H 3.274044 1.087406 2.157157 2.844985 4.211325 46 H 6.178753 4.173372 2.770778 2.157402 1.088295 47 H 6.753106 4.686827 3.498805 2.163998 1.088418 48 H 5.816568 4.236164 2.804844 2.165266 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598629 5.684846 0.000000 20 C 3.586408 2.530903 1.466113 4.218809 0.000000 21 C 4.713985 3.015915 2.496425 3.708662 1.398726 22 C 5.964501 4.393017 3.763986 2.446815 2.417086 23 C 6.305803 5.195763 4.257614 1.427237 2.791572 24 C 5.520898 4.937779 3.753298 2.446974 2.417452 25 C 4.140235 3.760635 2.478907 3.709735 1.398107 26 C 3.835226 6.192163 5.724317 10.263400 6.737371 27 C 4.829024 7.189604 6.533420 10.541577 7.367427 28 C 6.072254 8.468131 7.877781 11.884958 8.743562 29 C 6.522444 8.910947 8.509079 12.905201 9.520550 30 C 5.828072 8.133088 7.910504 12.686971 9.048358 31 C 4.498944 6.780098 6.559990 11.430302 7.715590 32 H 7.055003 8.491518 7.722557 10.091750 8.026215 33 H 5.476275 7.188334 7.020919 11.444595 8.013675 34 H 2.477799 4.222197 3.211615 7.092535 3.809385 35 H 2.117408 4.259053 4.326419 9.774866 5.691085 36 H 3.478919 1.076091 2.207045 6.598467 2.933859 37 H 4.824917 2.719834 2.721744 4.570932 2.155494 38 H 6.851600 5.051569 4.634997 2.666802 3.396734 39 H 6.157438 5.875395 4.619373 2.667672 3.397083 40 H 3.755499 4.031168 2.676361 4.581131 2.144024 41 H 4.849692 7.105764 6.273072 9.809508 6.926055 42 H 7.579714 9.970713 9.581140 13.927796 10.589094 43 H 6.472936 8.681428 8.600555 13.558814 9.809217 44 H 3.045682 4.663140 4.600415 9.538688 5.745181 45 H 2.629422 3.927521 3.453219 7.856548 4.313486 46 H 2.745256 4.784266 4.142029 8.473460 5.015601 47 H 2.699373 4.527246 4.395824 9.380066 5.560177 48 H 3.427709 5.714058 5.375587 10.151003 6.475633 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398588 0.000000 24 C 2.782271 2.421044 1.397344 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015899 9.055256 9.003813 7.891239 6.680188 27 C 8.708976 9.622361 9.375605 8.147242 7.054321 28 C 10.085910 11.003942 10.739466 9.492794 8.420488 29 C 10.820838 11.835724 11.699300 10.512302 9.362637 30 C 10.278475 11.387181 11.411155 10.322182 9.090539 31 C 8.922150 10.050138 10.129319 9.089885 7.830308 32 H 8.945928 9.509470 9.230383 8.339623 7.699786 33 H 8.978960 10.029783 10.218208 9.385272 8.257457 34 H 5.153451 6.031261 5.848693 4.709245 3.525530 35 H 6.801670 8.063659 8.378197 7.512121 6.140206 36 H 2.910890 4.235713 5.266982 5.287547 4.292786 37 H 1.080678 2.126284 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290056 9.091655 8.712556 7.427762 6.432369 42 H 11.895507 12.901765 12.739636 11.533230 10.403177 43 H 10.988148 12.147109 12.256035 11.217134 9.955630 44 H 6.706007 7.876821 8.209107 7.450277 6.202378 45 H 5.305772 6.352932 6.569263 5.800819 4.634865 46 H 6.365135 7.340227 7.213015 6.060440 4.840766 47 H 6.750600 7.895022 8.042831 7.080933 5.780473 48 H 7.781878 8.869210 8.853070 7.736151 6.466581 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380329 32 H 5.149606 5.149213 5.730160 6.280992 6.275858 33 H 3.380943 4.288258 4.716031 4.429909 3.545434 34 H 3.182048 3.591200 4.972928 5.854773 5.615182 35 H 2.708616 3.937671 4.875911 4.948122 4.036923 36 H 7.235131 8.258240 9.529978 9.937615 9.111295 37 H 8.323978 9.154074 10.513228 11.133258 10.468544 38 H 10.034898 10.648842 12.031284 12.830902 12.334168 39 H 8.109412 8.183274 9.480739 10.594554 10.544422 40 H 5.853450 6.107335 7.455488 8.452941 8.277101 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896235 4.194363 5.172798 5.233397 4.260445 45 H 3.444034 4.433390 5.669201 6.124975 5.452126 46 H 3.360007 3.612954 4.718068 5.485963 5.324536 47 H 3.996496 4.612453 5.524013 5.913601 5.448416 48 H 2.664220 3.039708 3.796374 4.215552 3.950415 31 32 33 34 35 31 C 0.000000 32 H 5.733461 0.000000 33 H 2.923022 4.152120 0.000000 34 H 4.416674 5.373893 5.236190 0.000000 35 H 2.802292 7.008352 4.401446 3.493624 0.000000 36 H 7.761625 9.337892 8.024342 5.258287 5.199079 37 H 9.094256 9.389635 9.049075 5.699760 6.827035 38 H 10.982655 10.326586 10.833182 7.060546 8.936071 39 H 9.384652 8.349658 9.759182 4.970034 8.039365 40 H 7.073611 7.171906 7.730724 2.701241 5.585708 41 H 3.358152 5.069541 4.986199 3.153183 4.414158 42 H 3.376682 6.966358 5.203485 6.903965 5.945638 43 H 2.129216 6.955935 3.776915 6.532770 4.528224 44 H 2.969390 5.152375 2.546125 3.532446 2.452455 45 H 4.131318 4.677439 3.708976 2.391549 3.254607 46 H 4.352977 7.437636 6.384560 2.558645 3.053945 47 H 4.501068 8.581887 6.690660 3.844833 2.509811 48 H 3.199779 7.601558 5.768445 3.657284 2.478300 36 37 38 39 40 36 H 0.000000 37 H 2.266500 0.000000 38 H 4.687852 2.450184 0.000000 39 H 6.302264 4.943056 4.290438 0.000000 40 H 4.766378 4.285162 4.942096 2.466784 0.000000 41 H 8.179015 8.846166 10.141874 7.359711 5.433518 42 H 10.992787 12.211343 13.901696 11.576842 9.474496 43 H 9.606759 11.093449 13.060317 11.493246 9.188479 44 H 5.523656 6.713964 8.682889 7.990029 5.784112 45 H 4.824700 5.494357 7.201941 6.325336 4.279394 46 H 5.801821 6.805609 8.361168 6.284905 3.967178 47 H 5.430312 6.940100 8.820123 7.494066 5.126234 48 H 6.718576 8.074011 9.858521 7.989549 5.623304 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653856 6.242870 4.712692 0.000000 45 H 4.477375 7.181867 6.118684 1.767529 0.000000 46 H 3.373992 6.437837 6.188013 4.650855 4.329036 47 H 4.722758 6.817273 6.074885 4.768514 4.904863 48 H 3.317559 5.104885 4.705943 4.427621 4.775499 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390046 0.0703934 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4047785209 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3649333675 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000050 0.000000 -0.000005 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1471. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1304 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1471. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1304 830. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000033 0.000004320 0.000001564 2 9 0.000002380 0.000003510 0.000001629 3 9 -0.000001743 -0.000001450 -0.000000811 4 8 -0.000000588 -0.000001060 -0.000000519 5 7 0.000003380 -0.000001177 0.000000458 6 7 0.000003472 -0.000002714 -0.000000167 7 7 0.000006067 -0.000002250 0.000000486 8 7 -0.000001224 0.000000953 -0.000000089 9 7 -0.000003258 -0.000006323 -0.000002740 10 6 0.000004886 -0.000003433 -0.000000729 11 6 0.000005168 -0.000000973 0.000000505 12 6 0.000002528 0.000000563 0.000000628 13 6 -0.000000062 0.000000876 0.000000361 14 6 -0.000000696 0.000002610 0.000000627 15 6 -0.000003096 0.000002779 0.000000413 16 6 -0.000000595 0.000002403 0.000000784 17 6 -0.000000441 0.000002968 0.000000961 18 6 -0.000001044 0.000001162 0.000000252 19 6 -0.000002909 -0.000004992 -0.000002283 20 6 -0.000001487 -0.000000473 -0.000000466 21 6 -0.000000968 -0.000000410 -0.000000212 22 6 -0.000001477 -0.000001909 -0.000000902 23 6 -0.000002323 -0.000003552 -0.000001513 24 6 -0.000002923 -0.000003511 -0.000001754 25 6 -0.000002393 -0.000002051 -0.000001192 26 6 0.000000320 0.000000802 0.000000413 27 6 -0.000000759 -0.000000438 -0.000000180 28 6 -0.000000827 -0.000000059 -0.000000330 29 6 0.000000338 0.000001168 0.000000504 30 6 0.000001333 0.000002478 0.000001202 31 6 0.000001358 0.000002379 0.000000886 32 1 0.000005115 -0.000005187 -0.000000826 33 1 0.000005401 0.000000926 0.000001222 34 1 -0.000001048 -0.000000927 -0.000000514 35 1 -0.000000004 0.000003760 0.000001312 36 1 -0.000000125 0.000003468 0.000001150 37 1 -0.000000174 0.000000760 0.000000242 38 1 -0.000001028 -0.000001868 -0.000000819 39 1 -0.000003641 -0.000004782 -0.000002300 40 1 -0.000002839 -0.000002081 -0.000001216 41 1 -0.000001550 -0.000001531 -0.000000751 42 1 0.000000275 0.000001325 0.000000520 43 1 0.000002184 0.000003632 0.000001633 44 1 0.000003274 0.000001859 0.000001215 45 1 0.000002374 -0.000000041 0.000000380 46 1 -0.000003780 0.000001498 -0.000000166 47 1 -0.000003741 0.000004072 0.000000710 48 1 -0.000003077 0.000002920 0.000000427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006323 RMS 0.000002237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000064 Search for a local minimum. Step number 204 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 204 DE= -4.32D-11 DEPred=-2.25D-11 R= 1.92D+00 Trust test= 1.92D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 0 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-7.10995566D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052726D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003576 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65389 R6 1.83695 -0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 -0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 -0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 -0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05306 R20 2.05490 -0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 -0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 -0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 -0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 -0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 -0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 -0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 -0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85595 -0.00000 0.00000 -0.00000 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-0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D103 -0.00195 -0.00000 0.00000 0.00000 0.00000 -0.00195 D104 3.13706 -0.00000 0.00000 0.00000 0.00000 3.13706 D105 0.02911 -0.00000 0.00000 0.00000 0.00000 0.02911 D106 -3.13400 0.00000 0.00000 0.00000 0.00000 -3.13400 D107 -3.11849 -0.00000 0.00000 -0.00000 -0.00000 -3.11849 D108 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D109 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D110 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D111 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D112 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D113 -3.13831 -0.00000 0.00000 -0.00000 -0.00000 -3.13831 D114 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00169 D115 0.00455 0.00000 0.00000 -0.00000 -0.00000 0.00455 D116 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D117 -0.00481 -0.00000 0.00000 -0.00000 -0.00000 -0.00481 D118 3.13355 0.00000 0.00000 0.00000 0.00000 3.13356 D119 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12212 0.00000 0.00000 0.00000 0.00000 3.12212 D122 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D123 -0.01631 0.00000 0.00000 0.00000 0.00000 -0.01631 D124 -3.13658 -0.00000 0.00000 -0.00000 -0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.929750D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901838 8.101487 6.704212 2 9 0 -1.704633 11.027363 3.033232 3 9 0 2.317919 9.179424 -0.077769 4 8 0 1.178725 8.316922 4.486457 5 7 0 1.080397 11.284867 4.982750 6 7 0 2.362977 11.070294 5.339900 7 7 0 2.165397 13.019797 4.214692 8 7 0 -0.479054 7.325834 6.511565 9 7 0 3.573592 4.012751 12.031480 10 6 0 2.969507 12.137808 4.858382 11 6 0 0.983848 12.443665 4.310732 12 6 0 0.046616 10.313063 5.239228 13 6 0 0.063794 9.133632 4.237091 14 6 0 -1.256567 8.316980 4.394174 15 6 0 -1.258387 7.086947 3.485879 16 6 0 -1.425893 7.893490 5.822674 17 6 0 -2.170080 7.374668 8.070936 18 6 0 -0.876431 7.028219 7.795204 19 6 0 2.818879 4.523973 11.315278 20 6 0 0.069651 6.386337 8.713030 21 6 0 -0.206004 6.278551 10.080083 22 6 0 0.689029 5.667105 10.935953 23 6 0 1.889063 5.153207 10.434080 24 6 0 2.177874 5.258803 9.070992 25 6 0 1.273044 5.869969 8.223220 26 6 0 0.190192 9.631059 2.809688 27 6 0 1.219911 9.176779 1.992226 28 6 0 1.314255 9.633868 0.690920 29 6 0 0.417199 10.536717 0.151816 30 6 0 -0.612065 11.000272 0.959338 31 6 0 -0.703519 10.541395 2.257943 32 1 0 4.029056 12.287941 4.982919 33 1 0 0.047285 12.817209 3.931505 34 1 0 1.001542 7.861375 5.326699 35 1 0 -2.084784 8.971398 4.123440 36 1 0 -2.727151 7.231302 8.980381 37 1 0 -1.121355 6.686716 10.484311 38 1 0 0.469732 5.590258 11.990834 39 1 0 3.104899 4.861009 8.684484 40 1 0 1.490043 5.946654 7.168360 41 1 0 1.939320 8.473080 2.379003 42 1 0 0.526702 10.868977 -0.869553 43 1 0 -1.338848 11.711805 0.596601 44 1 0 -0.907940 10.830815 5.206110 45 1 0 0.197105 9.919367 6.241629 46 1 0 -0.406007 6.452287 3.720487 47 1 0 -2.172323 6.512836 3.626488 48 1 0 -1.194028 7.384737 2.440870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844600 0.000000 3 F 8.625722 5.410557 0.000000 4 O 4.649284 4.215698 4.782660 0.000000 5 N 5.381035 3.409298 5.619003 3.010760 0.000000 6 N 6.196244 4.676324 5.738340 3.116388 1.348558 7 N 7.487613 4.510296 5.761679 4.812942 2.185662 8 N 2.551202 5.225147 7.394469 2.798490 4.521405 9 N 9.328920 12.571115 13.225171 9.010474 10.429971 10 C 7.360140 5.139245 5.791562 4.236083 2.076466 11 C 6.299350 3.296339 5.629739 4.135078 1.343035 12 C 3.966186 2.905773 5.891893 2.415143 1.441834 13 C 3.993367 2.857066 4.868387 1.404376 2.493452 14 C 2.844227 3.065796 5.789562 2.437040 3.823111 15 C 3.753384 3.991354 5.465163 2.907492 5.033197 16 C 1.731700 4.204740 7.105278 2.957838 4.299814 17 C 1.712212 6.239975 9.476321 4.995080 5.949130 18 C 2.538591 6.273393 8.764431 4.102710 5.464259 19 C 8.172340 11.460739 12.317699 7.981814 9.425122 20 C 3.975781 7.546345 9.493903 4.777146 6.239567 21 C 4.689043 8.628743 10.861271 6.112371 7.259534 22 C 6.060377 9.844541 11.674405 6.989801 8.194696 23 C 6.749593 10.109051 11.264693 6.774060 8.244283 24 C 6.283787 9.208946 9.954431 5.600745 7.364213 25 C 4.971589 7.899446 8.997259 4.467647 6.313389 26 C 5.202649 2.364317 3.615052 2.348555 2.872236 27 C 6.351998 3.614043 2.343183 2.638606 3.661520 28 C 7.502220 4.067178 1.343407 4.019803 4.604378 29 C 7.738232 3.611850 2.346847 4.929151 4.933303 30 C 6.830050 2.344242 3.602206 4.779945 4.374159 31 C 5.527664 1.356269 4.054578 3.668433 3.340611 32 H 8.278076 6.185913 6.180730 4.913232 3.114602 33 H 6.214762 2.660762 5.870565 4.673405 2.126149 34 H 4.146271 4.754667 5.716501 0.972072 3.441630 35 H 2.843362 2.357978 6.089107 3.348225 4.013592 36 H 2.443088 7.129110 10.549786 6.052255 6.849077 37 H 4.411445 8.642916 11.384187 6.627381 7.500525 38 H 6.754416 10.701805 12.725922 8.015800 9.050676 39 H 7.106551 9.648428 9.800261 5.768614 7.685532 40 H 4.913996 7.288267 7.977629 3.592727 5.782838 41 H 6.502486 4.497862 2.584180 2.245941 3.927263 42 H 8.762180 4.498407 2.586498 5.968665 5.893130 43 H 7.265001 2.557230 4.498852 5.744074 5.027258 44 H 3.697184 2.322660 6.407233 3.345404 2.051715 45 H 3.622446 3.890767 6.706724 2.571388 2.056592 46 H 4.225121 4.805213 5.411451 2.564166 5.211193 47 H 3.539547 4.577297 6.402694 3.901769 5.932277 48 H 4.648272 3.725632 4.679552 3.268540 5.181232 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844679 6.685055 0.000000 9 N 9.800600 12.008833 7.607229 0.000000 10 C 1.318834 1.356036 6.146599 10.855174 0.000000 11 C 2.201665 1.318032 5.759856 11.721648 2.082380 12 C 2.439069 3.586825 3.289181 9.913031 3.466702 13 C 3.202045 4.418090 2.955681 9.964668 4.225429 14 C 4.645023 5.818809 2.463786 10.009260 5.716111 15 C 5.693745 6.888554 3.133562 10.287177 6.728302 16 C 4.967966 6.462352 1.301272 8.865905 6.185761 17 C 6.454829 8.095336 2.300780 7.744557 7.708655 18 C 5.732421 7.613921 1.376304 6.844106 7.037334 19 C 8.875095 11.091636 6.465481 1.159261 9.984222 20 C 6.211023 8.284322 2.455643 5.378069 7.506457 21 C 7.213169 9.245039 3.729032 4.819456 8.466458 22 C 7.956907 10.070605 4.867341 3.501111 9.165557 23 C 7.822224 10.031968 5.070937 2.586497 9.002245 24 C 6.908599 9.155153 4.228777 3.502166 8.105151 25 C 6.045235 8.245279 2.849413 4.821269 7.313407 26 C 3.632404 4.166415 4.412012 11.316105 4.266794 27 C 4.012345 4.538952 5.170774 11.532286 4.477011 28 C 4.977565 4.960436 6.513285 12.857289 5.135886 29 C 5.566594 5.072361 7.180491 13.915868 5.588339 30 C 5.295762 4.731819 6.659310 13.745454 5.415182 31 C 4.379679 4.266383 5.336995 12.507554 4.775138 32 H 2.094258 2.144530 6.876214 10.879726 1.077355 33 H 3.224549 2.146541 6.090069 12.472487 3.140075 34 H 3.485806 5.403743 1.970501 8.147481 4.730760 35 H 5.066332 5.870426 3.315025 10.915242 6.009338 36 H 7.341687 8.952960 3.340348 7.705041 8.574181 37 H 7.604031 9.498356 4.074767 5.620174 8.837456 38 H 8.823271 10.887687 5.825359 3.481972 9.999558 39 H 7.091680 9.350269 4.862269 3.484480 8.222481 40 H 5.509716 7.694778 2.492160 5.633036 6.771647 41 H 3.961302 4.908513 4.923695 10.758053 4.542999 42 H 6.478405 5.758549 8.249019 14.924076 6.355035 43 H 6.050944 5.203956 7.413689 14.634342 6.075046 44 H 3.282400 3.901276 3.764710 10.637472 4.106548 45 H 2.613188 4.194677 2.693783 8.933710 3.810652 46 H 5.622789 7.070257 2.925498 9.532112 6.709251 47 H 6.653958 7.842343 3.442645 10.483791 7.719864 48 H 5.885574 6.796034 4.133427 11.228549 6.765432 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436312 1.547783 0.000000 14 C 4.696377 2.529180 1.560432 0.000000 15 C 5.865359 3.896806 2.549785 1.529047 0.000000 16 C 5.366276 2.891890 2.504235 1.499542 2.477737 17 C 7.055574 4.643973 4.773103 3.903977 4.683665 18 C 6.702928 4.263242 4.239924 3.656831 4.326618 19 C 10.730914 8.838405 8.884829 8.882446 9.191976 20 C 7.543687 5.242806 5.251828 4.913121 5.438534 21 C 8.527003 6.306741 6.508827 6.130941 6.726407 22 C 9.481679 7.379045 7.568519 7.321342 7.830197 23 C 9.563764 7.550180 7.588021 7.508989 7.869135 24 C 8.701035 6.691056 6.546009 6.558998 6.807605 25 C 7.655369 5.490849 5.291787 5.200806 5.507411 26 C 3.285388 2.527529 1.516868 2.516051 3.004684 27 C 4.012947 3.634664 2.525448 3.555496 3.569364 28 C 4.594254 4.770254 3.793312 4.696532 4.573520 29 C 4.610220 5.105792 4.333937 5.072112 5.081779 30 C 3.982734 4.384470 3.832074 4.406080 4.702686 31 C 3.267994 3.082677 2.547075 3.133268 3.707953 32 H 3.122398 4.452602 5.121448 6.637241 7.566275 33 H 1.077265 2.825046 3.696268 4.708095 5.894003 34 H 4.693601 2.632548 1.919702 2.485203 3.015897 35 H 4.637696 2.754617 2.157689 1.089726 2.154199 36 H 7.921229 5.584556 5.822974 4.937064 5.689258 37 H 8.699851 6.482704 6.813203 6.306014 7.011206 38 H 10.306186 8.250340 8.534684 8.253749 8.806858 39 H 9.006955 7.137771 6.876259 7.026584 7.142728 40 H 7.115716 4.987039 4.558876 4.567102 4.734428 41 H 4.517748 3.892139 2.721473 3.781398 3.656756 42 H 5.433597 6.152782 5.413272 6.115518 6.038218 43 H 4.441318 5.042814 4.676275 5.094425 5.453779 44 H 2.642319 1.086435 2.182589 2.664610 4.135040 45 H 3.274051 1.087406 2.157156 2.844977 4.211320 46 H 6.178729 4.173372 2.770776 2.157402 1.088295 47 H 6.753099 4.686827 3.498804 2.163998 1.088418 48 H 5.816552 4.236165 2.804845 2.165268 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598631 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713989 3.015914 2.496426 3.708662 1.398727 22 C 5.964504 4.393017 3.763987 2.446815 2.417087 23 C 6.305803 5.195765 4.257615 1.427237 2.791573 24 C 5.520896 4.937783 3.753298 2.446974 2.417452 25 C 4.140232 3.760639 2.478907 3.709735 1.398107 26 C 3.835226 6.192166 5.724319 10.263400 6.737374 27 C 4.829021 7.189600 6.533415 10.541565 7.367420 28 C 6.072250 8.468129 7.877777 11.884944 8.743555 29 C 6.522443 8.910950 8.509079 12.905194 9.520548 30 C 5.828074 8.133095 7.910510 12.686975 9.048363 31 C 4.498948 6.780107 6.559998 11.430310 7.715598 32 H 7.054988 8.491489 7.722527 10.091705 8.026179 33 H 5.476293 7.188383 7.020957 11.444632 8.013714 34 H 2.477794 4.222191 3.211611 7.092534 3.809382 35 H 2.117409 4.259055 4.326421 9.774868 5.691087 36 H 3.478919 1.076091 2.207046 6.598472 2.933861 37 H 4.824925 2.719831 2.721747 4.570931 2.155494 38 H 6.851604 5.051567 4.634997 2.666802 3.396735 39 H 6.157433 5.875400 4.619373 2.667672 3.397083 40 H 3.755493 4.031174 2.676362 4.581130 2.144025 41 H 4.849686 7.105756 6.273062 9.809489 6.926042 42 H 7.579713 9.970715 9.581139 13.927787 10.589091 43 H 6.472939 8.681439 8.600564 13.558822 9.809225 44 H 3.045702 4.663172 4.600450 9.538730 5.745220 45 H 2.629415 3.927521 3.453232 7.856583 4.313510 46 H 2.745254 4.784260 4.142018 8.473437 5.015584 47 H 2.699370 4.527237 4.395811 9.380041 5.560159 48 H 3.427709 5.714055 5.375581 10.150986 6.475622 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782291 2.404398 1.382375 0.000000 26 C 8.015917 9.055272 9.003814 7.891225 6.680172 27 C 8.708983 9.622364 9.375595 8.147217 7.054297 28 C 10.085917 11.003945 10.739455 9.492767 8.420462 29 C 10.820852 11.835735 11.699295 10.512281 9.362616 30 C 10.278498 11.387202 11.411159 10.322168 9.090524 31 C 8.922177 10.050162 10.129327 9.089876 7.830297 32 H 8.945925 9.509462 9.230339 8.339544 7.699709 33 H 8.979043 10.029861 10.218247 9.385267 8.257448 34 H 5.153460 6.031269 5.848692 4.709232 3.525513 35 H 6.801679 8.063667 8.378199 7.512116 6.140201 36 H 2.910887 4.235713 5.266987 5.287555 4.292793 37 H 1.080678 2.126282 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398984 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136880 1.079676 41 H 8.290054 9.091650 8.712539 7.427731 6.432339 42 H 11.895520 12.901774 12.739630 11.533206 10.403155 43 H 10.988176 12.147134 12.256043 11.217124 9.955618 44 H 6.706074 7.876884 8.209149 7.450294 6.202389 45 H 5.305824 6.352984 6.569296 5.800828 4.634865 46 H 6.365111 7.340202 7.212994 6.060424 4.840755 47 H 6.750570 7.894991 8.042808 7.080921 5.780466 48 H 7.781864 8.869194 8.853055 7.736138 6.466571 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385749 1.380328 32 H 5.149643 5.149258 5.730227 6.281070 6.275930 33 H 3.380894 4.288191 4.715958 4.429845 3.545388 34 H 3.182046 3.591195 4.972924 5.854770 5.615180 35 H 2.708618 3.937672 4.875913 4.948124 4.036926 36 H 7.235134 8.258237 9.529976 9.937618 9.111303 37 H 8.324010 9.154094 10.513249 11.133288 10.468584 38 H 10.034922 10.648853 12.031295 12.830922 12.334198 39 H 8.109385 8.183237 9.480699 10.594518 10.544395 40 H 5.853416 6.107294 7.455446 8.452902 8.277069 41 H 2.141461 1.078118 2.141906 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400768 3.862819 3.371302 2.159251 1.079847 44 H 2.896230 4.194358 5.172792 5.233390 4.260438 45 H 3.444036 4.433395 5.669207 6.124980 5.452129 46 H 3.360000 3.612942 4.718054 5.485950 5.324525 47 H 3.996493 4.612446 5.524004 5.913593 5.448410 48 H 2.664217 3.039703 3.796366 4.215542 3.950406 31 32 33 34 35 31 C 0.000000 32 H 5.733514 0.000000 33 H 2.922985 4.152119 0.000000 34 H 4.416674 5.373874 5.236169 0.000000 35 H 2.802296 7.008366 4.401456 3.493622 0.000000 36 H 7.761634 9.337860 8.024400 5.258282 5.199081 37 H 9.094298 9.389663 9.049195 5.699778 6.827052 38 H 10.982689 10.326598 10.833286 7.060559 8.936082 39 H 9.384629 8.349550 9.759147 4.970013 8.039355 40 H 7.073582 7.171796 7.730673 2.701204 5.585696 41 H 3.358152 5.069570 4.986132 3.153177 4.414158 42 H 3.376682 6.966445 5.203422 6.903961 5.945640 43 H 2.129215 6.956012 3.776885 6.532769 4.528227 44 H 2.969384 5.152374 2.546141 3.532455 2.452462 45 H 4.131319 4.677429 3.708990 2.391558 3.254594 46 H 4.352970 7.437632 6.384530 2.558640 3.053945 47 H 4.501065 8.581891 6.690651 3.844827 2.509811 48 H 3.199773 7.601580 5.768414 3.657283 2.478302 36 37 38 39 40 36 H 0.000000 37 H 2.266486 0.000000 38 H 4.687848 2.450182 0.000000 39 H 6.302273 4.943056 4.290438 0.000000 40 H 4.766389 4.285163 4.942096 2.466783 0.000000 41 H 8.179006 8.846176 10.141876 7.359668 5.433472 42 H 10.992790 12.211372 13.901715 11.576804 9.474457 43 H 9.606771 11.093494 13.060354 11.493222 9.188449 44 H 5.523689 6.714052 8.682966 7.990028 5.784097 45 H 4.824700 5.494426 7.202005 6.325330 4.279365 46 H 5.801814 6.805585 8.361140 6.284894 3.967178 47 H 5.430303 6.940065 8.820085 7.494060 5.126241 48 H 6.718572 8.073999 9.858503 7.989536 5.623298 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517984 0.000000 44 H 4.653852 6.242863 4.712685 0.000000 45 H 4.477380 7.181873 6.118686 1.767529 0.000000 46 H 3.373980 6.437823 6.188003 4.650862 4.329034 47 H 4.722752 6.817264 6.074880 4.768523 4.904855 48 H 3.317557 5.104873 4.705934 4.427623 4.775496 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390041 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4042446726 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3643995261 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000058 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2200. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1366 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2200. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 3251 2948. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000052 0.000004308 0.000001362 2 9 0.000002426 0.000003573 0.000001632 3 9 -0.000001779 -0.000001403 -0.000000793 4 8 -0.000000989 -0.000000838 -0.000000390 5 7 0.000004125 -0.000000681 0.000000201 6 7 0.000003724 -0.000003057 -0.000000542 7 7 0.000005547 -0.000002366 -0.000000013 8 7 -0.000001183 0.000000834 0.000000292 9 7 -0.000003247 -0.000006291 -0.000002717 10 6 0.000004861 -0.000003835 0.000000067 11 6 0.000004917 -0.000000239 0.000000876 12 6 0.000002355 0.000000344 0.000000563 13 6 0.000000680 0.000000494 0.000000197 14 6 -0.000000957 0.000002469 0.000000847 15 6 -0.000002927 0.000002796 0.000000409 16 6 -0.000000869 0.000002450 0.000000604 17 6 -0.000000301 0.000002861 0.000000895 18 6 -0.000000955 0.000001116 0.000000161 19 6 -0.000002838 -0.000005098 -0.000002187 20 6 -0.000001454 -0.000000422 -0.000000354 21 6 -0.000000953 -0.000000397 -0.000000407 22 6 -0.000001336 -0.000001899 -0.000000912 23 6 -0.000002469 -0.000003429 -0.000001729 24 6 -0.000002902 -0.000003613 -0.000001680 25 6 -0.000002507 -0.000002048 -0.000001068 26 6 0.000000258 0.000000982 0.000000279 27 6 -0.000000743 -0.000000325 -0.000000371 28 6 -0.000000637 -0.000000341 -0.000000021 29 6 0.000000244 0.000001316 0.000000427 30 6 0.000001369 0.000002528 0.000000964 31 6 0.000001278 0.000002208 0.000001180 32 1 0.000005199 -0.000005139 -0.000000865 33 1 0.000005391 0.000000653 0.000001249 34 1 -0.000000975 -0.000000914 -0.000000471 35 1 -0.000000019 0.000003855 0.000001271 36 1 -0.000000142 0.000003508 0.000001182 37 1 -0.000000184 0.000000854 0.000000243 38 1 -0.000001000 -0.000001841 -0.000000805 39 1 -0.000003704 -0.000004788 -0.000002269 40 1 -0.000002872 -0.000002096 -0.000001228 41 1 -0.000001608 -0.000001484 -0.000000851 42 1 0.000000263 0.000001352 0.000000484 43 1 0.000002198 0.000003636 0.000001622 44 1 0.000003065 0.000001825 0.000001167 45 1 0.000002389 0.000000043 0.000000472 46 1 -0.000003850 0.000001510 -0.000000166 47 1 -0.000003806 0.000004032 0.000000711 48 1 -0.000003133 0.000002997 0.000000486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006291 RMS 0.000002238 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 0.000000075 Search for a local minimum. Step number 205 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 DE= 5.00D-11 DEPred=-2.93D-11 R=-1.71D+00 Trust test=-1.71D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-9.68352211D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46555 0.53445 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001917 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 -0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 -0.00000 0.00000 -0.00000 0.00000 3.23561 R3 2.56298 -0.00000 0.00000 -0.00000 0.00000 2.56298 R4 2.53867 -0.00000 -0.00000 0.00000 -0.00000 2.53867 R5 2.65389 -0.00000 -0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 0.00000 -0.00000 0.00000 -0.00000 1.83695 R7 2.54841 0.00000 -0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 -0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 -0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 -0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 0.00000 0.00000 -0.00000 0.00000 2.45905 R14 2.60084 -0.00000 -0.00000 0.00000 -0.00000 2.60084 R15 2.19069 0.00000 -0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 0.00000 0.00000 -0.00000 0.00000 2.03591 R17 2.03574 -0.00000 -0.00000 0.00000 -0.00000 2.03574 R18 2.92489 -0.00000 0.00000 -0.00000 0.00000 2.92489 R19 2.05306 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 -0.00000 -0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 -0.00000 -0.00000 0.00000 -0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 -0.00000 -0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 -0.00000 -0.00000 0.00000 -0.00000 2.05699 R29 2.58387 -0.00000 -0.00000 0.00000 -0.00000 2.58387 R30 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 -0.00000 -0.00000 0.00000 -0.00000 2.77055 R32 2.69709 0.00000 0.00000 -0.00000 0.00000 2.69709 R33 2.64321 -0.00000 -0.00000 0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 -0.00000 0.00000 -0.00000 2.64204 R35 2.60992 0.00000 0.00000 -0.00000 0.00000 2.60992 R36 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 -0.00000 -0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 -0.00000 -0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 0.00000 0.00000 -0.00000 0.00000 2.61231 R41 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 -0.00000 -0.00000 0.00000 -0.00000 2.62655 R45 2.61249 -0.00000 -0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 -0.00000 -0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 -0.00000 -0.00000 0.00000 -0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 -0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85595 0.00000 0.00000 -0.00000 0.00000 1.85595 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12652 0.00000 0.00000 0.00000 0.00000 2.12652 A5 2.23828 -0.00000 -0.00000 -0.00000 -0.00000 2.23828 A6 1.78433 -0.00000 -0.00000 -0.00000 -0.00000 1.78433 A7 1.78512 0.00000 0.00000 0.00000 0.00000 1.78512 A8 1.95843 -0.00000 -0.00000 0.00000 -0.00000 1.95843 A9 2.01205 0.00000 0.00000 0.00000 0.00000 2.01205 A10 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A11 2.15007 -0.00000 -0.00000 -0.00000 -0.00000 2.15007 A12 1.92748 -0.00000 -0.00000 -0.00000 -0.00000 1.92748 A13 2.13866 -0.00000 -0.00000 -0.00000 -0.00000 2.13866 A14 2.21698 0.00000 0.00000 0.00000 0.00000 2.21698 A15 1.97194 0.00000 0.00000 0.00000 0.00000 1.97194 A16 1.87898 -0.00000 -0.00000 0.00000 -0.00000 1.87898 A17 1.88470 -0.00000 0.00000 -0.00000 0.00000 1.88470 A18 1.93174 -0.00000 -0.00000 -0.00000 -0.00000 1.93174 A19 1.89592 -0.00000 0.00000 -0.00000 0.00000 1.89592 A20 1.89888 0.00000 -0.00000 0.00000 -0.00000 1.89888 A21 1.91452 -0.00000 0.00000 -0.00000 0.00000 1.91452 A22 1.92787 0.00000 -0.00000 -0.00000 -0.00000 1.92787 A23 1.86674 0.00000 0.00000 0.00000 0.00000 1.86674 A24 1.90100 -0.00000 -0.00000 -0.00000 -0.00000 1.90099 A25 1.93940 0.00000 -0.00000 0.00000 -0.00000 1.93940 A26 1.91438 0.00000 0.00000 0.00000 0.00000 1.91438 A27 1.94144 0.00000 -0.00000 -0.00000 -0.00000 1.94144 A28 1.91691 -0.00000 -0.00000 0.00000 -0.00000 1.91691 A29 1.87947 -0.00000 -0.00000 -0.00000 -0.00000 1.87947 A30 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A31 1.91199 -0.00000 -0.00000 -0.00000 -0.00000 1.91199 A32 1.89700 -0.00000 -0.00000 0.00000 -0.00000 1.89700 A33 1.91786 0.00000 0.00000 -0.00000 0.00000 1.91786 A34 1.92685 0.00000 0.00000 0.00000 0.00000 1.92685 A35 1.92852 -0.00000 -0.00000 0.00000 -0.00000 1.92851 A36 1.89886 -0.00000 -0.00000 -0.00000 -0.00000 1.89886 A37 1.89673 0.00000 0.00000 -0.00000 0.00000 1.89673 A38 1.89439 0.00000 -0.00000 -0.00000 -0.00000 1.89439 A39 1.98566 -0.00000 0.00000 -0.00000 0.00000 1.98566 A40 2.14989 -0.00000 -0.00000 0.00000 -0.00000 2.14989 A41 2.14761 0.00000 0.00000 -0.00000 0.00000 2.14761 A42 1.92937 0.00000 -0.00000 -0.00000 -0.00000 1.92937 A43 2.10588 -0.00000 0.00000 0.00000 0.00000 2.10588 A44 2.24780 -0.00000 -0.00000 0.00000 -0.00000 2.24779 A45 1.98937 -0.00000 0.00000 0.00000 0.00000 1.98937 A46 2.08545 0.00000 0.00000 -0.00000 0.00000 2.08545 A47 2.20833 -0.00000 -0.00000 0.00000 -0.00000 2.20833 A48 2.11579 -0.00000 -0.00000 0.00000 -0.00000 2.11579 A49 2.09186 0.00000 -0.00000 -0.00000 -0.00000 2.09186 A50 2.07553 -0.00000 0.00000 -0.00000 0.00000 2.07553 A51 2.10838 0.00000 -0.00000 -0.00000 -0.00000 2.10838 A52 2.09833 -0.00000 -0.00000 0.00000 -0.00000 2.09833 A53 2.07639 0.00000 0.00000 0.00000 0.00000 2.07639 A54 2.09019 0.00000 -0.00000 0.00000 -0.00000 2.09019 A55 2.10031 0.00000 0.00000 -0.00000 0.00000 2.10031 A56 2.09266 -0.00000 -0.00000 0.00000 -0.00000 2.09266 A57 2.09374 -0.00000 -0.00000 -0.00000 -0.00000 2.09374 A58 2.09549 0.00000 -0.00000 0.00000 -0.00000 2.09549 A59 2.09396 0.00000 0.00000 -0.00000 0.00000 2.09396 A60 2.09020 -0.00000 -0.00000 0.00000 -0.00000 2.09020 A61 2.09272 0.00000 -0.00000 0.00000 -0.00000 2.09272 A62 2.10026 0.00000 0.00000 -0.00000 0.00000 2.10026 A63 2.10810 0.00000 -0.00000 -0.00000 -0.00000 2.10810 A64 2.08179 -0.00000 -0.00000 -0.00000 -0.00000 2.08179 A65 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A66 2.10319 0.00000 0.00000 0.00000 0.00000 2.10319 A67 2.13501 -0.00000 -0.00000 0.00000 -0.00000 2.13501 A68 2.04497 -0.00000 0.00000 -0.00000 0.00000 2.04497 A69 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A70 2.09013 0.00000 0.00000 0.00000 0.00000 2.09013 A71 2.10361 -0.00000 -0.00000 -0.00000 -0.00000 2.10361 A72 2.06888 0.00000 0.00000 0.00000 0.00000 2.06888 A73 2.07449 -0.00000 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-0.00000 0.00000 -0.00000 0.00000 3.14117 D117 -0.00481 0.00000 0.00000 0.00000 0.00000 -0.00481 D118 3.13356 -0.00000 -0.00000 0.00000 -0.00000 3.13356 D119 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D120 -0.00300 -0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D121 3.12212 -0.00000 -0.00000 -0.00000 -0.00000 3.12212 D122 0.00185 -0.00000 -0.00000 0.00000 -0.00000 0.00185 D123 -0.01631 -0.00000 -0.00000 -0.00000 -0.00000 -0.01631 D124 -3.13658 0.00000 0.00000 0.00000 0.00000 -3.13658 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 0.000019 0.000004 NO Predicted change in Energy=-2.781324D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901838 8.101477 6.704204 2 9 0 -1.704626 11.027363 3.033241 3 9 0 2.317923 9.179439 -0.077771 4 8 0 1.178727 8.316909 4.486451 5 7 0 1.080396 11.284861 4.982750 6 7 0 2.362984 11.070285 5.339871 7 7 0 2.165376 13.019808 4.214703 8 7 0 -0.479053 7.325827 6.511561 9 7 0 3.573589 4.012764 12.031493 10 6 0 2.969500 12.137811 4.858363 11 6 0 0.983831 12.443671 4.310756 12 6 0 0.046623 10.313050 5.239231 13 6 0 0.063798 9.133623 4.237089 14 6 0 -1.256565 8.316973 4.394169 15 6 0 -1.258387 7.086942 3.485870 16 6 0 -1.425892 7.893481 5.822668 17 6 0 -2.170081 7.374661 8.070930 18 6 0 -0.876431 7.028213 7.795200 19 6 0 2.818876 4.523982 11.315287 20 6 0 0.069650 6.386335 8.713029 21 6 0 -0.205995 6.278578 10.080086 22 6 0 0.689037 5.667136 10.935960 23 6 0 1.889060 5.153212 10.434085 24 6 0 2.177862 5.258781 9.070993 25 6 0 1.273032 5.869944 8.223218 26 6 0 0.190196 9.631058 2.809689 27 6 0 1.219915 9.176782 1.992224 28 6 0 1.314259 9.633878 0.690920 29 6 0 0.417204 10.536732 0.151822 30 6 0 -0.612060 11.000283 0.959347 31 6 0 -0.703514 10.541398 2.257949 32 1 0 4.029051 12.287945 4.982881 33 1 0 0.047258 12.817217 3.931552 34 1 0 1.001545 7.861362 5.326693 35 1 0 -2.084780 8.971393 4.123436 36 1 0 -2.727153 7.231295 8.980374 37 1 0 -1.121337 6.686764 10.484314 38 1 0 0.469749 5.590310 11.990844 39 1 0 3.104878 4.860968 8.684485 40 1 0 1.490024 5.946609 7.168355 41 1 0 1.939323 8.473079 2.378996 42 1 0 0.526707 10.868998 -0.869545 43 1 0 -1.338841 11.711819 0.596615 44 1 0 -0.907936 10.830797 5.206122 45 1 0 0.197119 9.919350 6.241629 46 1 0 -0.406009 6.452280 3.720477 47 1 0 -2.172325 6.512833 3.626476 48 1 0 -1.194026 7.384737 2.440863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844594 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649285 4.215698 4.782661 0.000000 5 N 5.381034 3.409287 5.618999 3.010767 0.000000 6 N 6.196255 4.676305 5.738308 3.116387 1.348558 7 N 7.487607 4.510278 5.761688 4.812960 2.185662 8 N 2.551202 5.225142 7.394475 2.798491 4.521404 9 N 9.328919 12.571105 13.225184 9.010476 10.429965 10 C 7.360145 5.139224 5.791540 4.236092 2.076466 11 C 6.299338 3.296327 5.629759 4.135096 1.343035 12 C 3.966185 2.905771 5.891892 2.415143 1.441834 13 C 3.993367 2.857066 4.868387 1.404375 2.493453 14 C 2.844226 3.065795 5.789565 2.437040 3.823110 15 C 3.753383 3.991355 5.465169 2.907491 5.033197 16 C 1.731700 4.204736 7.105281 2.957839 4.299814 17 C 1.712212 6.239967 9.476325 4.995081 5.949128 18 C 2.538591 6.273385 8.764436 4.102711 5.464256 19 C 8.172339 11.460729 12.317711 7.981816 9.425116 20 C 3.975781 7.546336 9.493910 4.777147 6.239563 21 C 4.689042 8.628724 10.861272 6.112365 7.259512 22 C 6.060377 9.844522 11.674408 6.989797 8.194675 23 C 6.749592 10.109041 11.264703 6.774061 8.244277 24 C 6.283786 9.208946 9.954449 5.600754 7.364224 25 C 4.971588 7.899448 8.997276 4.467657 6.313404 26 C 5.202648 2.364317 3.615052 2.348555 2.872231 27 C 6.351999 3.614043 2.343183 2.638607 3.661517 28 C 7.502220 4.067178 1.343407 4.019805 4.604371 29 C 7.738230 3.611850 2.346847 4.929152 4.933293 30 C 6.830047 2.344243 3.602206 4.779945 4.374147 31 C 5.527660 1.356269 4.054578 3.668433 3.340600 32 H 8.278085 6.185889 6.180693 4.913239 3.114602 33 H 6.214739 2.660760 5.870606 4.673426 2.126148 34 H 4.146275 4.754666 5.716504 0.972072 3.441636 35 H 2.843361 2.357976 6.089106 3.348225 4.013588 36 H 2.443089 7.129101 10.549789 6.052256 6.849075 37 H 4.411443 8.642887 11.384181 6.627370 7.500489 38 H 6.754415 10.701780 12.725921 8.015791 9.050646 39 H 7.106550 9.648435 9.800287 5.768628 7.685556 40 H 4.913995 7.288279 7.977653 3.592748 5.782871 41 H 6.502488 4.497863 2.584180 2.245943 3.927264 42 H 8.762178 4.498407 2.586498 5.968666 5.893120 43 H 7.264996 2.557231 4.498852 5.744075 5.027244 44 H 3.697172 2.322663 6.407236 3.345404 2.051715 45 H 3.622454 3.890769 6.706721 2.571386 2.056593 46 H 4.225120 4.805214 5.411459 2.564166 5.211196 47 H 3.539546 4.577297 6.402699 3.901768 5.932277 48 H 4.648271 3.725634 4.679557 3.268537 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844688 6.685057 0.000000 9 N 9.800610 12.008834 7.607229 0.000000 10 C 1.318834 1.356036 6.146607 10.855187 0.000000 11 C 2.201665 1.318032 5.759853 11.721639 2.082381 12 C 2.439070 3.586825 3.289174 9.913017 3.466703 13 C 3.202037 4.418095 2.955679 9.964665 4.225427 14 C 4.645020 5.818810 2.463787 10.009261 5.716109 15 C 5.693739 6.888559 3.133566 10.287187 6.728301 16 C 4.967974 6.462352 1.301272 8.865905 6.185766 17 C 6.454843 8.095329 2.300780 7.744556 7.708663 18 C 5.732434 7.613919 1.376304 6.844106 7.037343 19 C 8.875106 11.091637 6.465481 1.159261 9.984234 20 C 6.211035 8.284320 2.455643 5.378069 7.506468 21 C 7.213165 9.245015 3.729029 4.819456 8.466450 22 C 7.956904 10.070584 4.867339 3.501110 9.165551 23 C 7.822236 10.031968 5.070937 2.586497 9.002258 24 C 6.908627 9.155176 4.228778 3.502166 8.105183 25 C 6.045265 8.245303 2.849415 4.821269 7.313440 26 C 3.632382 4.166417 4.412012 11.316105 4.266779 27 C 4.012319 4.538961 5.170777 11.532293 4.476996 28 C 4.977533 4.960440 6.513289 12.857296 5.135862 29 C 5.566560 5.072354 7.180492 13.915872 5.588309 30 C 5.295731 4.731804 6.659309 13.745453 5.415151 31 C 4.379654 4.266372 5.336993 12.507550 4.775115 32 H 2.094259 2.144530 6.876226 10.879751 1.077355 33 H 3.224549 2.146541 6.090060 12.472467 3.140075 34 H 3.485810 5.403757 1.970503 8.147481 4.730771 35 H 5.066326 5.870419 3.315025 10.915242 6.009332 36 H 7.341702 8.952951 3.340348 7.705038 8.574190 37 H 7.604015 9.498313 4.074763 5.620174 8.837431 38 H 8.823260 10.887652 5.825357 3.481972 9.999541 39 H 7.091718 9.350309 4.862272 3.484480 8.222529 40 H 5.509762 7.694824 2.492165 5.633037 6.771698 41 H 3.961281 4.908530 4.923701 10.758063 4.542993 42 H 6.478369 5.758541 8.249021 14.924081 6.355002 43 H 6.050913 5.203935 7.413687 14.634338 6.075012 44 H 3.282402 3.901273 3.764695 10.637449 4.106548 45 H 2.613195 4.194676 2.693777 8.933690 3.810655 46 H 5.622786 7.070269 2.925503 9.532125 6.709255 47 H 6.653954 7.842345 3.442650 10.483805 7.719863 48 H 5.885561 6.796037 4.133430 11.228559 6.765424 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436322 1.547783 0.000000 14 C 4.696378 2.529180 1.560433 0.000000 15 C 5.865366 3.896806 2.549785 1.529047 0.000000 16 C 5.366272 2.891888 2.504235 1.499542 2.477738 17 C 7.055560 4.643967 4.773102 3.903977 4.683668 18 C 6.702918 4.263233 4.239922 3.656831 4.326623 19 C 10.730905 8.838390 8.884826 8.882447 9.191986 20 C 7.543676 5.242794 5.251825 4.913121 5.438541 21 C 8.526971 6.306715 6.508816 6.130938 6.726416 22 C 9.481649 7.379020 7.568509 7.321341 7.830207 23 C 9.563754 7.550166 7.588018 7.508989 7.869144 24 C 8.701047 6.691055 6.546014 6.559002 6.807612 25 C 7.655383 5.490851 5.291793 5.200810 5.507416 26 C 3.285400 2.527529 1.516868 2.516052 3.004686 27 C 4.012966 3.634663 2.525448 3.555498 3.569368 28 C 4.594272 4.770252 3.793312 4.696533 4.573525 29 C 4.610229 5.105790 4.333937 5.072114 5.081784 30 C 3.982735 4.384468 3.832074 4.406080 4.702690 31 C 3.267995 3.082676 2.547075 3.133268 3.707956 32 H 3.122398 4.452602 5.121444 6.637239 7.566272 33 H 1.077265 2.825045 3.696281 4.708097 5.894013 34 H 4.693613 2.632546 1.919702 2.485205 3.015899 35 H 4.637690 2.754617 2.157689 1.089726 2.154199 36 H 7.921212 5.584550 5.822973 4.937064 5.689261 37 H 8.699800 6.482667 6.813185 6.306008 7.011215 38 H 10.306143 8.250308 8.534670 8.253746 8.806869 39 H 9.006983 7.137780 6.876269 7.026589 7.142733 40 H 7.115752 4.987057 4.558892 4.567109 4.734429 41 H 4.517772 3.892139 2.721474 3.781400 3.656760 42 H 5.433606 6.152780 5.413272 6.115519 6.038224 43 H 4.441313 5.042812 4.676275 5.094425 5.453783 44 H 2.642314 1.086435 2.182589 2.664606 4.135037 45 H 3.274047 1.087406 2.157157 2.844982 4.211323 46 H 6.178742 4.173372 2.770777 2.157402 1.088295 47 H 6.753103 4.686827 3.498804 2.163998 1.088418 48 H 5.816561 4.236165 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598630 5.684846 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713987 3.015915 2.496426 3.708662 1.398727 22 C 5.964503 4.393017 3.763986 2.446815 2.417087 23 C 6.305803 5.195764 4.257615 1.427237 2.791573 24 C 5.520897 4.937781 3.753298 2.446974 2.417452 25 C 4.140234 3.760637 2.478907 3.709735 1.398107 26 C 3.835226 6.192164 5.724318 10.263400 6.737372 27 C 4.829023 7.189602 6.533418 10.541571 7.367424 28 C 6.072252 8.468130 7.877779 11.884951 8.743559 29 C 6.522444 8.910948 8.509079 12.905198 9.520549 30 C 5.828073 8.133091 7.910507 12.686973 9.048361 31 C 4.498946 6.780102 6.559993 11.430306 7.715594 32 H 7.054996 8.491504 7.722543 10.091729 8.026198 33 H 5.476283 7.188356 7.020936 11.444612 8.013693 34 H 2.477797 4.222194 3.211613 7.092535 3.809384 35 H 2.117408 4.259054 4.326420 9.774867 5.691086 36 H 3.478919 1.076091 2.207046 6.598469 2.933860 37 H 4.824921 2.719833 2.721746 4.570932 2.155494 38 H 6.851602 5.051568 4.634997 2.666802 3.396735 39 H 6.157435 5.875397 4.619373 2.667672 3.397083 40 H 3.755496 4.031171 2.676362 4.581131 2.144024 41 H 4.849689 7.105761 6.273068 9.809499 6.926049 42 H 7.579714 9.970714 9.581139 13.927792 10.589093 43 H 6.472937 8.681433 8.600559 13.558818 9.809221 44 H 3.045691 4.663155 4.600431 9.538707 5.745199 45 H 2.629419 3.927521 3.453225 7.856564 4.313497 46 H 2.745255 4.784263 4.142024 8.473449 5.015593 47 H 2.699371 4.527242 4.395818 9.380055 5.560169 48 H 3.427709 5.714057 5.375584 10.150995 6.475628 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397344 0.000000 25 C 2.408830 2.782291 2.404397 1.382375 0.000000 26 C 8.015907 9.055264 9.003814 7.891233 6.680180 27 C 8.708979 9.622362 9.375601 8.147231 7.054310 28 C 10.085913 11.003944 10.739461 9.492782 8.420476 29 C 10.820845 11.835729 11.699298 10.512292 9.362627 30 C 10.278486 11.387191 11.411157 10.322175 9.090532 31 C 8.922163 10.050149 10.129323 9.089881 7.830303 32 H 8.945927 9.509467 9.230363 8.339587 7.699751 33 H 8.978999 10.029819 10.218226 9.385270 8.257453 34 H 5.153455 6.031265 5.848693 4.709239 3.525522 35 H 6.801674 8.063663 8.378198 7.512119 6.140204 36 H 2.910889 4.235713 5.266985 5.287551 4.292789 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290055 9.091653 8.712549 7.427748 6.432355 42 H 11.895513 12.901769 12.739633 11.533219 10.403167 43 H 10.988161 12.147121 12.256039 11.217129 9.955625 44 H 6.706038 7.876850 8.209126 7.450285 6.202383 45 H 5.305796 6.352956 6.569278 5.800823 4.634865 46 H 6.365124 7.340215 7.213005 6.060433 4.840761 47 H 6.750586 7.895008 8.042820 7.080928 5.780470 48 H 7.781872 8.869202 8.853063 7.736145 6.466576 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385750 1.380328 32 H 5.149623 5.149234 5.730191 6.281028 6.275891 33 H 3.380920 4.288227 4.715997 4.429879 3.545413 34 H 3.182047 3.591198 4.972926 5.854772 5.615181 35 H 2.708617 3.937672 4.875912 4.948123 4.036924 36 H 7.235133 8.258239 9.529977 9.937616 9.111299 37 H 8.323993 9.154083 10.513238 11.133272 10.468562 38 H 10.034910 10.648847 12.031289 12.830912 12.334182 39 H 8.109399 8.183257 9.480720 10.594537 10.544409 40 H 5.853434 6.107316 7.455468 8.452923 8.277086 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896232 4.194360 5.172795 5.233394 4.260442 45 H 3.444035 4.433392 5.669203 6.124977 5.452127 46 H 3.360004 3.612949 4.718061 5.485957 5.324531 47 H 3.996495 4.612450 5.524009 5.913598 5.448413 48 H 2.664219 3.039706 3.796370 4.215547 3.950411 31 32 33 34 35 31 C 0.000000 32 H 5.733485 0.000000 33 H 2.923005 4.152120 0.000000 34 H 4.416674 5.373884 5.236180 0.000000 35 H 2.802294 7.008359 4.401451 3.493623 0.000000 36 H 7.761629 9.337877 8.024369 5.258285 5.199080 37 H 9.094276 9.389648 9.049131 5.699768 6.827043 38 H 10.982671 10.326592 10.833230 7.060552 8.936076 39 H 9.384641 8.349608 9.759166 4.970024 8.039360 40 H 7.073597 7.171855 7.730701 2.701224 5.585703 41 H 3.358152 5.069554 4.986168 3.153180 4.414158 42 H 3.376682 6.966398 5.203456 6.903964 5.945639 43 H 2.129215 6.955970 3.776901 6.532769 4.528225 44 H 2.969387 5.152375 2.546133 3.532450 2.452458 45 H 4.131318 4.677435 3.708982 2.391553 3.254601 46 H 4.352974 7.437634 6.384546 2.558642 3.053945 47 H 4.501067 8.581889 6.690656 3.844830 2.509811 48 H 3.199776 7.601568 5.768430 3.657284 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266494 0.000000 38 H 4.687850 2.450183 0.000000 39 H 6.302268 4.943056 4.290438 0.000000 40 H 4.766384 4.285162 4.942096 2.466783 0.000000 41 H 8.179011 8.846171 10.141875 7.359691 5.433496 42 H 10.992788 12.211357 13.901705 11.576825 9.474478 43 H 9.606764 11.093470 13.060334 11.493235 9.188465 44 H 5.523671 6.714005 8.682925 7.990028 5.784105 45 H 4.824700 5.494389 7.201971 6.325333 4.279381 46 H 5.801818 6.805598 8.361155 6.284900 3.967178 47 H 5.430308 6.940084 8.820105 7.494063 5.126238 48 H 6.718574 8.074005 9.858512 7.989543 5.623301 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653854 6.242867 4.712689 0.000000 45 H 4.477378 7.181870 6.118685 1.767529 0.000000 46 H 3.373986 6.437831 6.188008 4.650858 4.329035 47 H 4.722755 6.817268 6.074883 4.768519 4.904859 48 H 3.317558 5.104880 4.705939 4.427622 4.775497 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390043 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4045294153 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3646842652 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000031 -0.000000 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 636. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1365 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2907. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2002 60. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000009 0.000004312 0.000001486 2 9 0.000002397 0.000003536 0.000001633 3 9 -0.000001750 -0.000001435 -0.000000806 4 8 -0.000000771 -0.000000961 -0.000000466 5 7 0.000003689 -0.000001044 0.000000378 6 7 0.000003494 -0.000002824 -0.000000334 7 7 0.000005968 -0.000002312 0.000000262 8 7 -0.000001216 0.000000913 0.000000060 9 7 -0.000003276 -0.000006294 -0.000002756 10 6 0.000004882 -0.000003537 -0.000000412 11 6 0.000005043 -0.000000705 0.000000707 12 6 0.000002488 0.000000501 0.000000591 13 6 0.000000257 0.000000738 0.000000289 14 6 -0.000000814 0.000002550 0.000000711 15 6 -0.000003017 0.000002787 0.000000415 16 6 -0.000000677 0.000002405 0.000000717 17 6 -0.000000398 0.000002926 0.000000942 18 6 -0.000001009 0.000001150 0.000000175 19 6 -0.000002802 -0.000005090 -0.000002166 20 6 -0.000001454 -0.000000461 -0.000000406 21 6 -0.000000970 -0.000000407 -0.000000296 22 6 -0.000001447 -0.000001897 -0.000000893 23 6 -0.000002418 -0.000003482 -0.000001612 24 6 -0.000002903 -0.000003547 -0.000001763 25 6 -0.000002457 -0.000002031 -0.000001160 26 6 0.000000256 0.000000896 0.000000373 27 6 -0.000000760 -0.000000381 -0.000000257 28 6 -0.000000761 -0.000000158 -0.000000220 29 6 0.000000289 0.000001230 0.000000482 30 6 0.000001359 0.000002486 0.000001106 31 6 0.000001364 0.000002281 0.000001001 32 1 0.000005138 -0.000005168 -0.000000839 33 1 0.000005367 0.000000813 0.000001210 34 1 -0.000001009 -0.000000928 -0.000000490 35 1 -0.000000010 0.000003798 0.000001297 36 1 -0.000000129 0.000003486 0.000001159 37 1 -0.000000181 0.000000796 0.000000240 38 1 -0.000001015 -0.000001867 -0.000000811 39 1 -0.000003653 -0.000004785 -0.000002284 40 1 -0.000002852 -0.000002082 -0.000001210 41 1 -0.000001562 -0.000001521 -0.000000791 42 1 0.000000268 0.000001333 0.000000510 43 1 0.000002190 0.000003632 0.000001627 44 1 0.000003189 0.000001838 0.000001196 45 1 0.000002374 0.000000003 0.000000406 46 1 -0.000003816 0.000001503 -0.000000168 47 1 -0.000003772 0.000004051 0.000000709 48 1 -0.000003103 0.000002955 0.000000456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006294 RMS 0.000002235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000104 RMS 0.000000021 Search for a local minimum. Step number 206 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 DE= -1.05D-11 DEPred=-2.78D-11 R= 3.76D-01 Trust test= 3.76D-01 RLast= 7.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-7.74253594D-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= 2.11052725D-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 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 -0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65389 R6 1.83695 0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 -0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 -0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 -0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 -0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 -0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 -0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 -0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 -0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 -0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 -0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 -0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 -0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 -0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 -0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 -0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85595 0.00000 0.00000 -0.00000 -0.00000 1.85595 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12652 0.00000 0.00000 -0.00000 -0.00000 2.12652 A5 2.23828 0.00000 0.00000 0.00000 0.00000 2.23828 A6 1.78433 0.00000 0.00000 0.00000 0.00000 1.78433 A7 1.78512 -0.00000 0.00000 -0.00000 -0.00000 1.78512 A8 1.95843 0.00000 0.00000 0.00000 0.00000 1.95843 A9 2.01205 -0.00000 0.00000 -0.00000 -0.00000 2.01205 A10 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A11 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A12 1.92748 0.00000 0.00000 0.00000 0.00000 1.92748 A13 2.13866 -0.00000 0.00000 0.00000 0.00000 2.13866 A14 2.21698 -0.00000 0.00000 -0.00000 -0.00000 2.21698 A15 1.97194 -0.00000 0.00000 -0.00000 -0.00000 1.97194 A16 1.87898 0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.88470 -0.00000 0.00000 -0.00000 -0.00000 1.88470 A18 1.93174 -0.00000 0.00000 0.00000 0.00000 1.93174 A19 1.89592 0.00000 0.00000 -0.00000 -0.00000 1.89592 A20 1.89888 -0.00000 0.00000 0.00000 0.00000 1.89888 A21 1.91452 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.559055D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901839 8.101480 6.704208 2 9 0 -1.704630 11.027364 3.033236 3 9 0 2.317919 9.179430 -0.077771 4 8 0 1.178726 8.316916 4.486454 5 7 0 1.080398 11.284864 4.982750 6 7 0 2.362980 11.070289 5.339890 7 7 0 2.165392 13.019799 4.214697 8 7 0 -0.479053 7.325832 6.511564 9 7 0 3.573592 4.012759 12.031487 10 6 0 2.969506 12.137807 4.858376 11 6 0 0.983844 12.443666 4.310742 12 6 0 0.046619 10.313058 5.239229 13 6 0 0.063795 9.133628 4.237090 14 6 0 -1.256567 8.316978 4.394172 15 6 0 -1.258389 7.086946 3.485874 16 6 0 -1.425893 7.893486 5.822671 17 6 0 -2.170081 7.374662 8.070933 18 6 0 -0.876431 7.028216 7.795202 19 6 0 2.818879 4.523979 11.315283 20 6 0 0.069651 6.386336 8.713030 21 6 0 -0.206002 6.278560 10.080084 22 6 0 0.689031 5.667116 10.935956 23 6 0 1.889062 5.153210 10.434083 24 6 0 2.177871 5.258798 9.070993 25 6 0 1.273041 5.869963 8.223220 26 6 0 0.190193 9.631059 2.809688 27 6 0 1.219912 9.176780 1.992225 28 6 0 1.314255 9.633872 0.690919 29 6 0 0.417199 10.536723 0.151818 30 6 0 -0.612064 11.000277 0.959342 31 6 0 -0.703518 10.541396 2.257945 32 1 0 4.029056 12.287940 4.982906 33 1 0 0.047278 12.817211 3.931522 34 1 0 1.001543 7.861370 5.326697 35 1 0 -2.084783 8.971398 4.123439 36 1 0 -2.727153 7.231295 8.980377 37 1 0 -1.121350 6.686731 10.484311 38 1 0 0.469737 5.590276 11.990838 39 1 0 3.104893 4.860998 8.684486 40 1 0 1.490038 5.946641 7.168359 41 1 0 1.939320 8.473079 2.378999 42 1 0 0.526702 10.868986 -0.869550 43 1 0 -1.338846 11.711811 0.596607 44 1 0 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6.239973 9.476323 4.995081 5.949131 18 C 2.538591 6.273390 8.764434 4.102710 5.464258 19 C 8.172340 11.460735 12.317705 7.981815 9.425118 20 C 3.975781 7.546341 9.493907 4.777147 6.239565 21 C 4.689042 8.628736 10.861272 6.112369 7.259526 22 C 6.060377 9.844534 11.674408 6.989800 8.194688 23 C 6.749592 10.109047 11.264698 6.774061 8.244279 24 C 6.283787 9.208946 9.954439 5.600748 7.364214 25 C 4.971589 7.899446 8.997266 4.467650 6.313392 26 C 5.202649 2.364317 3.615052 2.348555 2.872235 27 C 6.351999 3.614043 2.343183 2.638606 3.661519 28 C 7.502221 4.067178 1.343407 4.019804 4.604376 29 C 7.738232 3.611850 2.346847 4.929151 4.933300 30 C 6.830050 2.344242 3.602206 4.779945 4.374155 31 C 5.527663 1.356269 4.054578 3.668433 3.340607 32 H 8.278081 6.185905 6.180718 4.913235 3.114602 33 H 6.214756 2.660761 5.870578 4.673412 2.126149 34 H 4.146273 4.754666 5.716502 0.972072 3.441631 35 H 2.843361 2.357977 6.089107 3.348225 4.013590 36 H 2.443089 7.129107 10.549787 6.052256 6.849079 37 H 4.411444 8.642906 11.384186 6.627378 7.500513 38 H 6.754416 10.701796 12.725923 8.015798 9.050665 39 H 7.106551 9.648430 9.800272 5.768619 7.685537 40 H 4.913996 7.288271 7.977638 3.592734 5.782847 41 H 6.502487 4.497863 2.584180 2.245942 3.927263 42 H 8.762179 4.498407 2.586498 5.968666 5.893127 43 H 7.265000 2.557230 4.498852 5.744074 5.027254 44 H 3.697182 2.322661 6.407234 3.345404 2.051715 45 H 3.622451 3.890768 6.706723 2.571387 2.056593 46 H 4.225119 4.805212 5.411453 2.564166 5.211194 47 H 3.539544 4.577296 6.402696 3.901769 5.932278 48 H 4.648270 3.725631 4.679555 3.268540 5.181232 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844681 6.685054 0.000000 9 N 9.800601 12.008831 7.607229 0.000000 10 C 1.318834 1.356036 6.146600 10.855176 0.000000 11 C 2.201665 1.318032 5.759854 11.721643 2.082380 12 C 2.439070 3.586825 3.289177 9.913025 3.466702 13 C 3.202042 4.418092 2.955680 9.964668 4.225428 14 C 4.645022 5.818809 2.463787 10.009261 5.716110 15 C 5.693743 6.888556 3.133565 10.287184 6.728302 16 C 4.967969 6.462352 1.301272 8.865905 6.185763 17 C 6.454835 8.095335 2.300780 7.744557 7.708659 18 C 5.732425 7.613920 1.376304 6.844106 7.037336 19 C 8.875097 11.091634 6.465482 1.159261 9.984223 20 C 6.211026 8.284320 2.455643 5.378069 7.506459 21 C 7.213167 9.245030 3.729031 4.819456 8.466455 22 C 7.956905 10.070597 4.867340 3.501111 9.165554 23 C 7.822226 10.031966 5.070938 2.586497 9.002247 24 C 6.908605 9.155158 4.228777 3.502166 8.105159 25 C 6.045243 8.245285 2.849414 4.821269 7.313416 26 C 3.632397 4.166416 4.412012 11.316106 4.266789 27 C 4.012336 4.538955 5.170776 11.532290 4.477007 28 C 4.977554 4.960438 6.513287 12.857293 5.135879 29 C 5.566583 5.072359 7.180491 13.915870 5.588330 30 C 5.295753 4.731815 6.659310 13.745454 5.415173 31 C 4.379671 4.266380 5.336994 12.507553 4.775131 32 H 2.094258 2.144530 6.876217 10.879732 1.077355 33 H 3.224549 2.146541 6.090065 12.472478 3.140075 34 H 3.485807 5.403747 1.970502 8.147481 4.730763 35 H 5.066329 5.870423 3.315025 10.915242 6.009336 36 H 7.341694 8.952959 3.340348 7.705039 8.574186 37 H 7.604026 9.498341 4.074766 5.620174 8.837447 38 H 8.823266 10.887674 5.825359 3.481972 9.999551 39 H 7.091689 9.350279 4.862270 3.484480 8.222493 40 H 5.509728 7.694790 2.492162 5.633037 6.771661 41 H 3.961295 4.908518 4.923698 10.758058 4.542997 42 H 6.478394 5.758547 8.249020 14.924079 6.355025 43 H 6.050934 5.203950 7.413688 14.634341 6.075035 44 H 3.282400 3.901275 3.764704 10.637463 4.106548 45 H 2.613190 4.194676 2.693780 8.933701 3.810653 46 H 5.622788 7.070261 2.925502 9.532121 6.709253 47 H 6.653957 7.842344 3.442648 10.483799 7.719864 48 H 5.885570 6.796035 4.133429 11.228556 6.765430 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436316 1.547783 0.000000 14 C 4.696377 2.529180 1.560432 0.000000 15 C 5.865361 3.896806 2.549785 1.529047 0.000000 16 C 5.366275 2.891890 2.504235 1.499542 2.477738 17 C 7.055571 4.643972 4.773104 3.903977 4.683665 18 C 6.702924 4.263239 4.239924 3.656831 4.326621 19 C 10.730909 8.838399 8.884828 8.882447 9.191983 20 C 7.543682 5.242801 5.251827 4.913121 5.438538 21 C 8.526991 6.306732 6.508824 6.130940 6.726411 22 C 9.481667 7.379035 7.568516 7.321342 7.830202 23 C 9.563758 7.550174 7.588020 7.508989 7.869141 24 C 8.701037 6.691054 6.546010 6.559000 6.807611 25 C 7.655371 5.490848 5.291789 5.200808 5.507416 26 C 3.285392 2.527529 1.516868 2.516051 3.004684 27 C 4.012953 3.634663 2.525448 3.555497 3.569365 28 C 4.594261 4.770253 3.793312 4.696532 4.573522 29 C 4.610224 5.105791 4.333937 5.072113 5.081780 30 C 3.982735 4.384469 3.832074 4.406080 4.702686 31 C 3.267995 3.082677 2.547075 3.133268 3.707953 32 H 3.122398 4.452602 5.121447 6.637240 7.566275 33 H 1.077265 2.825046 3.696272 4.708095 5.894006 34 H 4.693604 2.632547 1.919702 2.485204 3.015900 35 H 4.637694 2.754617 2.157689 1.089726 2.154199 36 H 7.921225 5.584556 5.822975 4.937064 5.689258 37 H 8.699834 6.482691 6.813197 6.306011 7.011210 38 H 10.306171 8.250329 8.534679 8.253748 8.806864 39 H 9.006961 7.137772 6.876262 7.026587 7.142733 40 H 7.115726 4.987043 4.558881 4.567105 4.734432 41 H 4.517757 3.892139 2.721474 3.781399 3.656758 42 H 5.433601 6.152781 5.413272 6.115518 6.038219 43 H 4.441317 5.042813 4.676275 5.094425 5.453780 44 H 2.642318 1.086435 2.182589 2.664608 4.135039 45 H 3.274049 1.087406 2.157156 2.844979 4.211321 46 H 6.178734 4.173372 2.770777 2.157402 1.088295 47 H 6.753100 4.686827 3.498804 2.163998 1.088418 48 H 5.816555 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598630 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713988 3.015914 2.496426 3.708662 1.398727 22 C 5.964504 4.393017 3.763987 2.446815 2.417087 23 C 6.305803 5.195765 4.257615 1.427237 2.791573 24 C 5.520896 4.937782 3.753298 2.446974 2.417452 25 C 4.140233 3.760638 2.478907 3.709735 1.398107 26 C 3.835227 6.192166 5.724319 10.263401 6.737373 27 C 4.829022 7.189602 6.533417 10.541569 7.367422 28 C 6.072251 8.468130 7.877778 11.884948 8.743557 29 C 6.522443 8.910950 8.509079 12.905197 9.520549 30 C 5.828074 8.133094 7.910509 12.686974 9.048362 31 C 4.498947 6.780106 6.559996 11.430308 7.715597 32 H 7.054991 8.491496 7.722533 10.091710 8.026184 33 H 5.476290 7.188375 7.020949 11.444623 8.013705 34 H 2.477795 4.222193 3.211612 7.092535 3.809383 35 H 2.117408 4.259054 4.326420 9.774868 5.691087 36 H 3.478919 1.076091 2.207046 6.598471 2.933861 37 H 4.824924 2.719831 2.721746 4.570932 2.155494 38 H 6.851603 5.051567 4.634997 2.666802 3.396735 39 H 6.157434 5.875399 4.619373 2.667673 3.397083 40 H 3.755494 4.031173 2.676362 4.581131 2.144025 41 H 4.849687 7.105759 6.273065 9.809494 6.926045 42 H 7.579713 9.970715 9.581139 13.927790 10.589092 43 H 6.472938 8.681437 8.600562 13.558821 9.809224 44 H 3.045699 4.663168 4.600443 9.538721 5.745212 45 H 2.629416 3.927523 3.453230 7.856575 4.313505 46 H 2.745255 4.784261 4.142022 8.473445 5.015590 47 H 2.699370 4.527238 4.395814 9.380049 5.560164 48 H 3.427709 5.714055 5.375583 10.150992 6.475626 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782291 2.404398 1.382375 0.000000 26 C 8.015914 9.055269 9.003814 7.891228 6.680175 27 C 8.708983 9.622365 9.375598 8.147223 7.054302 28 C 10.085916 11.003946 10.739458 9.492773 8.420467 29 C 10.820850 11.835733 11.699297 10.512286 9.362620 30 C 10.278494 11.387198 11.411158 10.322171 9.090527 31 C 8.922172 10.050157 10.129326 9.089878 7.830299 32 H 8.945925 9.509462 9.230345 8.339555 7.699720 33 H 8.979027 10.029846 10.218238 9.385266 8.257447 34 H 5.153459 6.031268 5.848693 4.709234 3.525516 35 H 6.801677 8.063665 8.378199 7.512117 6.140202 36 H 2.910887 4.235712 5.266986 5.287553 4.292792 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398984 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290056 9.091653 8.712544 7.427738 6.432345 42 H 11.895518 12.901773 12.739632 11.533212 10.403159 43 H 10.988170 12.147130 12.256042 11.217126 9.955621 44 H 6.706061 7.876872 8.209140 7.450289 6.202386 45 H 5.305814 6.352973 6.569289 5.800824 4.634863 46 H 6.365118 7.340209 7.213002 6.060432 4.840761 47 H 6.750577 7.894998 8.042815 7.080927 5.780470 48 H 7.781868 8.869199 8.853061 7.736144 6.466576 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385749 1.380328 32 H 5.149637 5.149251 5.730216 6.281057 6.275918 33 H 3.380902 4.288203 4.715971 4.429856 3.545397 34 H 3.182047 3.591197 4.972925 5.854771 5.615181 35 H 2.708618 3.937672 4.875913 4.948124 4.036925 36 H 7.235135 8.258238 9.529977 9.937618 9.111302 37 H 8.324004 9.154091 10.513246 11.133283 10.468576 38 H 10.034918 10.648852 12.031294 12.830919 12.334193 39 H 8.109390 8.183245 9.480708 10.594526 10.544400 40 H 5.853422 6.107302 7.455454 8.452910 8.277075 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400768 3.862819 3.371301 2.159251 1.079847 44 H 2.896230 4.194358 5.172793 5.233391 4.260439 45 H 3.444036 4.433394 5.669206 6.124979 5.452128 46 H 3.360001 3.612944 4.718056 5.485951 5.324526 47 H 3.996494 4.612448 5.524006 5.913595 5.448411 48 H 2.664218 3.039705 3.796367 4.215543 3.950406 31 32 33 34 35 31 C 0.000000 32 H 5.733505 0.000000 33 H 2.922992 4.152119 0.000000 34 H 4.416674 5.373877 5.236172 0.000000 35 H 2.802295 7.008363 4.401454 3.493622 0.000000 36 H 7.761633 9.337868 8.024391 5.258283 5.199080 37 H 9.094290 9.389658 9.049173 5.699775 6.827049 38 H 10.982683 10.326595 10.833266 7.060557 8.936079 39 H 9.384634 8.349565 9.759150 4.970016 8.039357 40 H 7.073587 7.171812 7.730680 2.701210 5.585699 41 H 3.358152 5.069565 4.986144 3.153179 4.414158 42 H 3.376682 6.966431 5.203433 6.903963 5.945640 43 H 2.129215 6.955999 3.776891 6.532769 4.528226 44 H 2.969385 5.152374 2.546138 3.532453 2.452460 45 H 4.131319 4.677431 3.708987 2.391555 3.254596 46 H 4.352971 7.437633 6.384535 2.558643 3.053945 47 H 4.501065 8.581890 6.690652 3.844830 2.509811 48 H 3.199773 7.601577 5.768418 3.657285 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266489 0.000000 38 H 4.687849 2.450183 0.000000 39 H 6.302271 4.943056 4.290438 0.000000 40 H 4.766387 4.285163 4.942096 2.466783 0.000000 41 H 8.179009 8.846175 10.141877 7.359678 5.433481 42 H 10.992789 12.211367 13.901712 11.576813 9.474465 43 H 9.606769 11.093486 13.060347 11.493226 9.188455 44 H 5.523685 6.714036 8.682951 7.990026 5.784098 45 H 4.824702 5.494413 7.201993 6.325328 4.279368 46 H 5.801816 6.805591 8.361148 6.284901 3.967182 47 H 5.430303 6.940072 8.820093 7.494065 5.126244 48 H 6.718572 8.074001 9.858508 7.989543 5.623303 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517984 0.000000 44 H 4.653853 6.242864 4.712686 0.000000 45 H 4.477380 7.181872 6.118686 1.767529 0.000000 46 H 3.373982 6.437824 6.188003 4.650860 4.329035 47 H 4.722754 6.817265 6.074880 4.768521 4.904857 48 H 3.317558 5.104875 4.705934 4.427622 4.775497 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390042 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4042766090 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3644314632 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000018 -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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 830. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3556 3308. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1304. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 1366 31. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000013 0.000004290 0.000001429 2 9 0.000002398 0.000003556 0.000001642 3 9 -0.000001776 -0.000001415 -0.000000790 4 8 -0.000000852 -0.000000911 -0.000000455 5 7 0.000003866 -0.000000906 0.000000303 6 7 0.000003642 -0.000002933 -0.000000423 7 7 0.000005780 -0.000002325 0.000000247 8 7 -0.000001187 0.000000837 0.000000187 9 7 -0.000003294 -0.000006268 -0.000002768 10 6 0.000004868 -0.000003672 -0.000000286 11 6 0.000004988 -0.000000449 0.000000730 12 6 0.000002376 0.000000423 0.000000564 13 6 0.000000458 0.000000609 0.000000283 14 6 -0.000000880 0.000002502 0.000000765 15 6 -0.000002975 0.000002794 0.000000419 16 6 -0.000000775 0.000002475 0.000000656 17 6 -0.000000334 0.000002908 0.000000920 18 6 -0.000000980 0.000001133 0.000000198 19 6 -0.000002651 -0.000005210 -0.000002013 20 6 -0.000001461 -0.000000451 -0.000000380 21 6 -0.000000971 -0.000000375 -0.000000410 22 6 -0.000001514 -0.000001835 -0.000000860 23 6 -0.000002490 -0.000003421 -0.000001718 24 6 -0.000002889 -0.000003568 -0.000001864 25 6 -0.000002539 -0.000002025 -0.000001115 26 6 0.000000266 0.000000916 0.000000345 27 6 -0.000000732 -0.000000367 -0.000000329 28 6 -0.000000705 -0.000000239 -0.000000128 29 6 0.000000284 0.000001257 0.000000458 30 6 0.000001376 0.000002509 0.000001020 31 6 0.000001302 0.000002276 0.000001086 32 1 0.000005157 -0.000005162 -0.000000859 33 1 0.000005379 0.000000742 0.000001249 34 1 -0.000001000 -0.000000920 -0.000000488 35 1 -0.000000024 0.000003827 0.000001283 36 1 -0.000000131 0.000003499 0.000001159 37 1 -0.000000157 0.000000826 0.000000248 38 1 -0.000000990 -0.000001848 -0.000000776 39 1 -0.000003657 -0.000004816 -0.000002272 40 1 -0.000002860 -0.000002107 -0.000001215 41 1 -0.000001586 -0.000001506 -0.000000812 42 1 0.000000266 0.000001344 0.000000504 43 1 0.000002191 0.000003637 0.000001629 44 1 0.000003137 0.000001842 0.000001181 45 1 0.000002384 0.000000007 0.000000450 46 1 -0.000003826 0.000001505 -0.000000166 47 1 -0.000003785 0.000004044 0.000000710 48 1 -0.000003114 0.000002973 0.000000462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006268 RMS 0.000002236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000049 Search for a local minimum. Step number 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= 1.86D-11 DEPred=-3.56D-12 R=-5.24D+00 Trust test=-5.24D+00 RLast= 4.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-4.98252381D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052724D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003294 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 -0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 -0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65389 -0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 -0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 -0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 -0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 -0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 -0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 -0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 -0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 -0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 -0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 -0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 -0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 -0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85595 0.00000 0.00000 0.00000 0.00000 1.85596 A3 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-0.00195 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D104 3.13706 -0.00000 0.00000 -0.00000 -0.00000 3.13706 D105 0.02911 -0.00000 0.00000 -0.00000 -0.00000 0.02911 D106 -3.13400 -0.00000 0.00000 -0.00000 -0.00000 -3.13400 D107 -3.11849 0.00000 0.00000 0.00000 0.00000 -3.11849 D108 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D109 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D110 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D111 0.00276 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D112 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D113 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13831 D114 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 D115 0.00455 -0.00000 0.00000 0.00000 0.00000 0.00455 D116 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D117 -0.00481 0.00000 0.00000 0.00000 0.00000 -0.00481 D118 3.13356 -0.00000 0.00000 -0.00000 -0.00000 3.13355 D119 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12212 -0.00000 0.00000 -0.00000 -0.00000 3.12212 D122 0.00185 -0.00000 0.00000 -0.00000 -0.00000 0.00185 D123 -0.01631 -0.00000 0.00000 0.00000 0.00000 -0.01631 D124 -3.13658 0.00000 0.00000 -0.00000 -0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.290010D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901838 8.101469 6.704196 2 9 0 -1.704622 11.027361 3.033249 3 9 0 2.317929 9.179454 -0.077771 4 8 0 1.178729 8.316898 4.486446 5 7 0 1.080393 11.284855 4.982751 6 7 0 2.362987 11.070277 5.339847 7 7 0 2.165355 13.019819 4.214716 8 7 0 -0.479053 7.325818 6.511556 9 7 0 3.573586 4.012775 12.031502 10 6 0 2.969493 12.137813 4.858347 11 6 0 0.983813 12.443677 4.310779 12 6 0 0.046626 10.313038 5.239234 13 6 0 0.063802 9.133614 4.237087 14 6 0 -1.256563 8.316965 4.394164 15 6 0 -1.258385 7.086937 3.485862 16 6 0 -1.425892 7.893471 5.822662 17 6 0 -2.170081 7.374657 8.070925 18 6 0 -0.876432 7.028209 7.795196 19 6 0 2.818874 4.523990 11.315294 20 6 0 0.069649 6.386334 8.713028 21 6 0 -0.205983 6.278609 10.080090 22 6 0 0.689048 5.667169 10.935966 23 6 0 1.889058 5.153217 10.434089 24 6 0 2.177847 5.258754 9.070991 25 6 0 1.273018 5.869915 8.223214 26 6 0 0.190200 9.631056 2.809689 27 6 0 1.219919 9.176785 1.992222 28 6 0 1.314265 9.633889 0.690922 29 6 0 0.417210 10.536746 0.151828 30 6 0 -0.612054 11.000292 0.959355 31 6 0 -0.703509 10.541400 2.257955 32 1 0 4.029045 12.287948 4.982849 33 1 0 0.047233 12.817226 3.931595 34 1 0 1.001548 7.861351 5.326688 35 1 0 -2.084777 8.971387 4.123431 36 1 0 -2.727153 7.231293 8.980370 37 1 0 -1.121314 6.686819 10.484318 38 1 0 0.469770 5.590369 11.990855 39 1 0 3.104853 4.860919 8.684482 40 1 0 1.490000 5.946556 7.168347 41 1 0 1.939327 8.473080 2.378991 42 1 0 0.526714 10.869018 -0.869536 43 1 0 -1.338835 11.711831 0.596626 44 1 0 -0.907935 10.830781 5.206131 45 1 0 0.197129 9.919335 6.241630 46 1 0 -0.406008 6.452273 3.720469 47 1 0 -2.172324 6.512829 3.626465 48 1 0 -1.194022 7.384735 2.440855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844587 0.000000 3 F 8.625724 5.410557 0.000000 4 O 4.649286 4.215697 4.782662 0.000000 5 N 5.381031 3.409277 5.618994 3.010774 0.000000 6 N 6.196262 4.676289 5.738277 3.116385 1.348558 7 N 7.487598 4.510263 5.761695 4.812976 2.185662 8 N 2.551202 5.225137 7.394479 2.798492 4.521404 9 N 9.328919 12.571096 13.225193 9.010476 10.429959 10 C 7.360147 5.139206 5.791519 4.236099 2.076466 11 C 6.299326 3.296319 5.629778 4.135113 1.343035 12 C 3.966182 2.905770 5.891890 2.415144 1.441834 13 C 3.993366 2.857065 4.868387 1.404375 2.493453 14 C 2.844226 3.065794 5.789567 2.437040 3.823110 15 C 3.753384 3.991356 5.465174 2.907490 5.033197 16 C 1.731700 4.204733 7.105284 2.957840 4.299814 17 C 1.712212 6.239958 9.476327 4.995082 5.949122 18 C 2.538590 6.273377 8.764440 4.102710 5.464252 19 C 8.172339 11.460720 12.317720 7.981816 9.425111 20 C 3.975781 7.546327 9.493916 4.777147 6.239558 21 C 4.689042 8.628704 10.861270 6.112357 7.259486 22 C 6.060376 9.844503 11.674408 6.989790 8.194652 23 C 6.749591 10.109032 11.264711 6.774061 8.244271 24 C 6.283785 9.208948 9.954465 5.600762 7.364239 25 C 4.971587 7.899451 8.997291 4.467668 6.313421 26 C 5.202646 2.364317 3.615052 2.348556 2.872227 27 C 6.351999 3.614043 2.343183 2.638608 3.661514 28 C 7.502220 4.067178 1.343407 4.019806 4.604365 29 C 7.738229 3.611850 2.346847 4.929153 4.933284 30 C 6.830043 2.344243 3.602206 4.779945 4.374136 31 C 5.527656 1.356269 4.054578 3.668433 3.340591 32 H 8.278091 6.185868 6.180659 4.913243 3.114602 33 H 6.214716 2.660759 5.870645 4.673445 2.126148 34 H 4.146277 4.754665 5.716506 0.972072 3.441641 35 H 2.843360 2.357974 6.089106 3.348225 4.013585 36 H 2.443089 7.129091 10.549792 6.052256 6.849068 37 H 4.411442 8.642857 11.384171 6.627354 7.500446 38 H 6.754415 10.701755 12.725917 8.015780 9.050611 39 H 7.106549 9.648445 9.800310 5.768644 7.685585 40 H 4.913993 7.288294 7.977677 3.592771 5.782910 41 H 6.502490 4.497863 2.584180 2.245945 3.927265 42 H 8.762176 4.498407 2.586498 5.968667 5.893110 43 H 7.264992 2.557231 4.498852 5.744075 5.027232 44 H 3.697160 2.322664 6.407239 3.345403 2.051715 45 H 3.622458 3.890769 6.706717 2.571384 2.056594 46 H 4.225121 4.805216 5.411468 2.564165 5.211199 47 H 3.539548 4.577297 6.402705 3.901768 5.932277 48 H 4.648271 3.725637 4.679562 3.268534 5.181229 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844696 6.685060 0.000000 9 N 9.800619 12.008834 7.607229 0.000000 10 C 1.318834 1.356036 6.146615 10.855198 0.000000 11 C 2.201665 1.318032 5.759851 11.721629 2.082381 12 C 2.439070 3.586825 3.289168 9.913005 3.466703 13 C 3.202030 4.418101 2.955678 9.964662 4.225425 14 C 4.645018 5.818811 2.463787 10.009262 5.716108 15 C 5.693733 6.888564 3.133568 10.287195 6.728299 16 C 4.967979 6.462351 1.301272 8.865906 6.185770 17 C 6.454852 8.095320 2.300781 7.744555 7.708666 18 C 5.732442 7.613915 1.376303 6.844106 7.037349 19 C 8.875116 11.091637 6.465482 1.159261 9.984245 20 C 6.211045 8.284318 2.455643 5.378069 7.506475 21 C 7.213155 9.244986 3.729027 4.819456 8.466435 22 C 7.956896 10.070558 4.867338 3.501111 9.165539 23 C 7.822245 10.031967 5.070937 2.586498 9.002267 24 C 6.908656 9.155201 4.228780 3.502167 8.105216 25 C 6.045296 8.245329 2.849417 4.821269 7.313474 26 C 3.632362 4.166419 4.412011 11.316104 4.266766 27 C 4.012294 4.538969 5.170780 11.532297 4.476982 28 C 4.977503 4.960444 6.513292 12.857302 5.135840 29 C 5.566528 5.072348 7.180494 13.915874 5.588281 30 C 5.295703 4.731793 6.659309 13.745451 5.415124 31 C 4.379631 4.266363 5.336991 12.507546 4.775094 32 H 2.094259 2.144530 6.876237 10.879772 1.077355 33 H 3.224549 2.146542 6.090052 12.472450 3.140075 34 H 3.485814 5.403770 1.970505 8.147480 4.730780 35 H 5.066321 5.870413 3.315025 10.915241 6.009326 36 H 7.341712 8.952939 3.340348 7.705036 8.574193 37 H 7.603989 9.498263 4.074758 5.620175 8.837397 38 H 8.823240 10.887611 5.825355 3.481972 9.999515 39 H 7.091762 9.350354 4.862275 3.484480 8.222580 40 H 5.509813 7.694875 2.492169 5.633038 6.771755 41 H 3.961261 4.908545 4.923705 10.758071 4.542986 42 H 6.478336 5.758533 8.249022 14.924084 6.354971 43 H 6.050886 5.203917 7.413686 14.634334 6.074982 44 H 3.282404 3.901270 3.764683 10.637430 4.106548 45 H 2.613202 4.194675 2.693773 8.933674 3.810659 46 H 5.622783 7.070280 2.925506 9.532135 6.709258 47 H 6.653951 7.842348 3.442655 10.483817 7.719862 48 H 5.885549 6.796041 4.133432 11.228566 6.765418 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436330 1.547783 0.000000 14 C 4.696381 2.529180 1.560433 0.000000 15 C 5.865373 3.896805 2.549785 1.529047 0.000000 16 C 5.366269 2.891885 2.504234 1.499542 2.477739 17 C 7.055545 4.643958 4.773099 3.903977 4.683671 18 C 6.702908 4.263224 4.239919 3.656831 4.326627 19 C 10.730896 8.838379 8.884823 8.882448 9.191993 20 C 7.543666 5.242783 5.251822 4.913121 5.438546 21 C 8.526935 6.306688 6.508803 6.130935 6.726424 22 C 9.481616 7.378994 7.568498 7.321338 7.830216 23 C 9.563744 7.550154 7.588014 7.508990 7.869150 24 C 8.701061 6.691058 6.546019 6.559005 6.807615 25 C 7.655399 5.490857 5.291800 5.200813 5.507418 26 C 3.285412 2.527528 1.516868 2.516052 3.004688 27 C 4.012984 3.634662 2.525448 3.555499 3.569371 28 C 4.594288 4.770250 3.793312 4.696535 4.573530 29 C 4.610238 5.105788 4.333937 5.072115 5.081789 30 C 3.982737 4.384466 3.832074 4.406081 4.702694 31 C 3.267997 3.082674 2.547075 3.133268 3.707959 32 H 3.122398 4.452602 5.121439 6.637237 7.566268 33 H 1.077265 2.825044 3.696294 4.708099 5.894024 34 H 4.693624 2.632545 1.919702 2.485207 3.015900 35 H 4.637687 2.754618 2.157690 1.089726 2.154199 36 H 7.921193 5.584541 5.822971 4.937064 5.689265 37 H 8.699745 6.482627 6.813164 6.306001 7.011225 38 H 10.306097 8.250275 8.534654 8.253742 8.806880 39 H 9.007015 7.137793 6.876281 7.026595 7.142734 40 H 7.115793 4.987080 4.558911 4.567115 4.734425 41 H 4.517793 3.892139 2.721474 3.781402 3.656763 42 H 5.433614 6.152777 5.413272 6.115521 6.038229 43 H 4.441309 5.042810 4.676274 5.094426 5.453787 44 H 2.642310 1.086435 2.182589 2.664602 4.135034 45 H 3.274043 1.087406 2.157157 2.844985 4.211325 46 H 6.178754 4.173372 2.770778 2.157402 1.088295 47 H 6.753106 4.686827 3.498805 2.163998 1.088418 48 H 5.816569 4.236164 2.804844 2.165266 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222943 1.367327 0.000000 19 C 7.716246 6.598629 5.684847 0.000000 20 C 3.586408 2.530903 1.466113 4.218809 0.000000 21 C 4.713985 3.015915 2.496425 3.708662 1.398726 22 C 5.964501 4.393017 3.763986 2.446815 2.417086 23 C 6.305803 5.195763 4.257615 1.427237 2.791572 24 C 5.520898 4.937779 3.753298 2.446975 2.417452 25 C 4.140235 3.760635 2.478907 3.709736 1.398107 26 C 3.835226 6.192162 5.724316 10.263399 6.737371 27 C 4.829024 7.189603 6.533419 10.541575 7.367426 28 C 6.072254 8.468131 7.877781 11.884956 8.743561 29 C 6.522444 8.910947 8.509078 12.905200 9.520549 30 C 5.828072 8.133087 7.910503 12.686971 9.048357 31 C 4.498944 6.780097 6.559989 11.430302 7.715589 32 H 7.055002 8.491514 7.722555 10.091750 8.026213 33 H 5.476275 7.188330 7.020917 11.444595 8.013674 34 H 2.477799 4.222196 3.211614 7.092534 3.809384 35 H 2.117408 4.259053 4.326419 9.774867 5.691085 36 H 3.478919 1.076091 2.207045 6.598467 2.933859 37 H 4.824916 2.719835 2.721744 4.570933 2.155493 38 H 6.851600 5.051569 4.634997 2.666802 3.396735 39 H 6.157438 5.875395 4.619373 2.667673 3.397083 40 H 3.755499 4.031168 2.676361 4.581132 2.144024 41 H 4.849692 7.105764 6.273071 9.809507 6.926054 42 H 7.579714 9.970713 9.581139 13.927795 10.589094 43 H 6.472936 8.681428 8.600555 13.558814 9.809216 44 H 3.045682 4.663137 4.600414 9.538689 5.745181 45 H 2.629421 3.927517 3.453217 7.856549 4.313485 46 H 2.745256 4.784267 4.142029 8.473459 5.015600 47 H 2.699373 4.527249 4.395825 9.380066 5.560177 48 H 3.427709 5.714060 5.375587 10.151002 6.475633 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015896 9.055254 9.003812 7.891240 6.680189 27 C 8.708973 9.622358 9.375604 8.147242 7.054322 28 C 10.085907 11.003939 10.739465 9.492794 8.420489 29 C 10.820835 11.835721 11.699299 10.512303 9.362638 30 C 10.278472 11.387178 11.411154 10.322183 9.090540 31 C 8.922148 10.050135 10.129318 9.089886 7.830310 32 H 8.945920 9.509463 9.230382 8.339629 7.699792 33 H 8.978954 10.029778 10.218207 9.385276 8.257461 34 H 5.153448 6.031259 5.848692 4.709246 3.525532 35 H 6.801669 8.063659 8.378197 7.512121 6.140207 36 H 2.910891 4.235714 5.266982 5.287547 4.292785 37 H 1.080678 2.126284 3.378875 3.862813 3.393044 38 H 2.140407 1.080172 2.151511 3.398985 3.862443 39 H 3.862539 3.399314 2.150517 1.080279 2.141602 40 H 3.385980 3.861934 3.384332 2.136881 1.079676 41 H 8.290053 9.091653 8.712555 7.427762 6.432370 42 H 11.895504 12.901762 12.739635 11.533230 10.403178 43 H 10.988145 12.147106 12.256034 11.217135 9.955632 44 H 6.706003 7.876817 8.209107 7.450281 6.202382 45 H 5.305767 6.352928 6.569263 5.800823 4.634870 46 H 6.365135 7.340227 7.213014 6.060436 4.840763 47 H 6.750602 7.895024 8.042830 7.080930 5.780470 48 H 7.781879 8.869210 8.853069 7.736149 6.466579 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380329 32 H 5.149605 5.149211 5.730158 6.280989 6.275856 33 H 3.380945 4.288260 4.716033 4.429911 3.545436 34 H 3.182048 3.591200 4.972928 5.854773 5.615182 35 H 2.708616 3.937671 4.875911 4.948122 4.036923 36 H 7.235130 8.258239 9.529977 9.937614 9.111294 37 H 8.323973 9.154070 10.513224 11.133254 10.468539 38 H 10.034895 10.648838 12.031280 12.830898 12.334164 39 H 8.109414 8.183276 9.480741 10.594556 10.544425 40 H 5.853454 6.107339 7.455491 8.452944 8.277105 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158441 43 H 3.400767 3.862819 3.371301 2.159251 1.079847 44 H 2.896234 4.194362 5.172798 5.233397 4.260444 45 H 3.444034 4.433390 5.669200 6.124975 5.452126 46 H 3.360007 3.612955 4.718069 5.485965 5.324536 47 H 3.996496 4.612453 5.524014 5.913602 5.448417 48 H 2.664220 3.039708 3.796375 4.215553 3.950416 31 32 33 34 35 31 C 0.000000 32 H 5.733459 0.000000 33 H 2.923024 4.152120 0.000000 34 H 4.416674 5.373894 5.236191 0.000000 35 H 2.802292 7.008352 4.401447 3.493624 0.000000 36 H 7.761624 9.337888 8.024337 5.258286 5.199079 37 H 9.094252 9.389622 9.049064 5.699755 6.827034 38 H 10.982652 10.326575 10.833174 7.060542 8.936070 39 H 9.384655 8.349670 9.759190 4.970036 8.039365 40 H 7.073615 7.171918 7.730734 2.701246 5.585709 41 H 3.358152 5.069539 4.986201 3.153183 4.414158 42 H 3.376682 6.966355 5.203487 6.903965 5.945638 43 H 2.129216 6.955933 3.776917 6.532770 4.528224 44 H 2.969390 5.152375 2.546124 3.532446 2.452456 45 H 4.131317 4.677440 3.708975 2.391549 3.254607 46 H 4.352978 7.437635 6.384562 2.558644 3.053945 47 H 4.501069 8.581886 6.690662 3.844833 2.509811 48 H 3.199780 7.601557 5.768447 3.657283 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266502 0.000000 38 H 4.687854 2.450184 0.000000 39 H 6.302263 4.943057 4.290438 0.000000 40 H 4.766377 4.285162 4.942097 2.466784 0.000000 41 H 8.179014 8.846162 10.141871 7.359713 5.433521 42 H 10.992786 12.211339 13.901692 11.576844 9.474499 43 H 9.606758 11.093444 13.060313 11.493249 9.188483 44 H 5.523653 6.713956 8.682883 7.990034 5.784120 45 H 4.824696 5.494347 7.201935 6.325343 4.279404 46 H 5.801822 6.805610 8.361169 6.284901 3.967173 47 H 5.430315 6.940105 8.820126 7.494061 5.126228 48 H 6.718577 8.074012 9.858521 7.989546 5.623300 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653856 6.242869 4.712691 0.000000 45 H 4.477375 7.181867 6.118684 1.767529 0.000000 46 H 3.373992 6.437838 6.188013 4.650856 4.329036 47 H 4.722759 6.817274 6.074886 4.768515 4.904863 48 H 3.317559 5.104886 4.705945 4.427621 4.775499 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390046 0.0703934 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4048602606 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3650151068 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000049 0.000002 -0.000007 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3450. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2729 374. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3450. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3328 2861. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000038 0.000004398 0.000001554 2 9 0.000002406 0.000003500 0.000001603 3 9 -0.000001733 -0.000001453 -0.000000826 4 8 -0.000000582 -0.000001065 -0.000000489 5 7 0.000003491 -0.000000929 0.000000377 6 7 0.000003522 -0.000002846 -0.000000198 7 7 0.000005835 -0.000002274 0.000000328 8 7 -0.000001249 0.000001001 -0.000000020 9 7 -0.000003233 -0.000006349 -0.000002703 10 6 0.000004898 -0.000003506 -0.000000537 11 6 0.000005089 -0.000000980 0.000000529 12 6 0.000002545 0.000000560 0.000000654 13 6 -0.000000082 0.000000862 0.000000306 14 6 -0.000000689 0.000002628 0.000000633 15 6 -0.000003109 0.000002772 0.000000396 16 6 -0.000000622 0.000002325 0.000000769 17 6 -0.000000391 0.000002911 0.000000934 18 6 -0.000000997 0.000001145 0.000000263 19 6 -0.000002974 -0.000004932 -0.000002371 20 6 -0.000001519 -0.000000441 -0.000000487 21 6 -0.000000934 -0.000000422 -0.000000223 22 6 -0.000001435 -0.000001926 -0.000000917 23 6 -0.000002341 -0.000003543 -0.000001553 24 6 -0.000002936 -0.000003518 -0.000001698 25 6 -0.000002370 -0.000002069 -0.000001138 26 6 0.000000376 0.000000800 0.000000351 27 6 -0.000000798 -0.000000431 -0.000000130 28 6 -0.000000797 -0.000000102 -0.000000296 29 6 0.000000327 0.000001189 0.000000482 30 6 0.000001286 0.000002501 0.000001238 31 6 0.000001338 0.000002371 0.000000909 32 1 0.000005174 -0.000005178 -0.000000812 33 1 0.000005485 0.000000918 0.000001251 34 1 -0.000001049 -0.000000915 -0.000000519 35 1 0.000000005 0.000003757 0.000001314 36 1 -0.000000145 0.000003457 0.000001172 37 1 -0.000000189 0.000000759 0.000000249 38 1 -0.000001027 -0.000001871 -0.000000831 39 1 -0.000003664 -0.000004772 -0.000002290 40 1 -0.000002835 -0.000002084 -0.000001223 41 1 -0.000001566 -0.000001513 -0.000000765 42 1 0.000000280 0.000001331 0.000000496 43 1 0.000002188 0.000003632 0.000001628 44 1 0.000003273 0.000001847 0.000001222 45 1 0.000002378 -0.000000043 0.000000389 46 1 -0.000003776 0.000001500 -0.000000164 47 1 -0.000003739 0.000004080 0.000000713 48 1 -0.000003075 0.000002919 0.000000431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006349 RMS 0.000002236 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 0.000000058 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= -6.64D-11 DEPred=-2.29D-11 R= 2.90D+00 Trust test= 2.90D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-6.94133751D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052727D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003651 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65389 R6 1.83695 -0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 -0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05306 R20 2.05490 -0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 -0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 -0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 -0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 -0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 -0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 -0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 -0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 -0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85596 -0.00000 0.00000 -0.00000 -0.00000 1.85595 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12652 -0.00000 0.00000 -0.00000 -0.00000 2.12652 A5 2.23828 0.00000 0.00000 0.00000 0.00000 2.23828 A6 1.78433 0.00000 0.00000 0.00000 0.00000 1.78433 A7 1.78512 0.00000 0.00000 0.00000 0.00000 1.78512 A8 1.95843 0.00000 0.00000 0.00000 0.00000 1.95843 A9 2.01205 -0.00000 0.00000 -0.00000 -0.00000 2.01205 A10 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A11 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A12 1.92748 0.00000 0.00000 0.00000 0.00000 1.92748 A13 2.13866 0.00000 0.00000 0.00000 0.00000 2.13866 A14 2.21698 -0.00000 0.00000 -0.00000 -0.00000 2.21698 A15 1.97194 -0.00000 0.00000 -0.00000 -0.00000 1.97194 A16 1.87898 0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.88470 0.00000 0.00000 -0.00000 -0.00000 1.88470 A18 1.93174 0.00000 0.00000 0.00000 0.00000 1.93174 A19 1.89592 0.00000 0.00000 -0.00000 -0.00000 1.89592 A20 1.89888 -0.00000 0.00000 0.00000 0.00000 1.89888 A21 1.91452 0.00000 0.00000 -0.00000 -0.00000 1.91452 A22 1.92787 -0.00000 0.00000 0.00000 0.00000 1.92787 A23 1.86674 -0.00000 0.00000 -0.00000 -0.00000 1.86674 A24 1.90099 0.00000 0.00000 0.00000 0.00000 1.90099 A25 1.93940 -0.00000 0.00000 0.00000 0.00000 1.93940 A26 1.91438 -0.00000 0.00000 -0.00000 -0.00000 1.91438 A27 1.94144 -0.00000 0.00000 0.00000 0.00000 1.94144 A28 1.91691 0.00000 0.00000 0.00000 0.00000 1.91691 A29 1.87947 0.00000 0.00000 0.00000 0.00000 1.87947 A30 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A31 1.91199 0.00000 0.00000 0.00000 0.00000 1.91199 A32 1.89700 0.00000 0.00000 0.00000 0.00000 1.89700 A33 1.91786 -0.00000 0.00000 -0.00000 -0.00000 1.91786 A34 1.92685 -0.00000 0.00000 -0.00000 -0.00000 1.92685 A35 1.92851 0.00000 0.00000 0.00000 0.00000 1.92852 A36 1.89886 0.00000 0.00000 0.00000 0.00000 1.89886 A37 1.89673 -0.00000 0.00000 -0.00000 -0.00000 1.89673 A38 1.89439 -0.00000 0.00000 0.00000 0.00000 1.89439 A39 1.98566 -0.00000 0.00000 -0.00000 -0.00000 1.98566 A40 2.14989 0.00000 0.00000 0.00000 0.00000 2.14989 A41 2.14761 -0.00000 0.00000 -0.00000 -0.00000 2.14761 A42 1.92937 -0.00000 0.00000 0.00000 0.00000 1.92937 A43 2.10589 0.00000 0.00000 -0.00000 -0.00000 2.10588 A44 2.24779 0.00000 0.00000 0.00000 0.00000 2.24780 A45 1.98937 0.00000 0.00000 -0.00000 -0.00000 1.98937 A46 2.08545 -0.00000 0.00000 -0.00000 -0.00000 2.08545 A47 2.20833 0.00000 0.00000 0.00000 0.00000 2.20833 A48 2.11579 0.00000 0.00000 0.00000 0.00000 2.11579 A49 2.09186 -0.00000 0.00000 0.00000 0.00000 2.09186 A50 2.07553 -0.00000 0.00000 -0.00000 -0.00000 2.07553 A51 2.10838 -0.00000 0.00000 0.00000 0.00000 2.10838 A52 2.09832 0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07639 -0.00000 0.00000 -0.00000 -0.00000 2.07639 A54 2.09019 -0.00000 0.00000 0.00000 0.00000 2.09019 A55 2.10031 -0.00000 0.00000 -0.00000 -0.00000 2.10031 A56 2.09266 0.00000 0.00000 0.00000 0.00000 2.09266 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09549 -0.00000 0.00000 0.00000 0.00000 2.09549 A59 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09396 A60 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A61 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A62 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A63 2.10810 -0.00000 0.00000 0.00000 0.00000 2.10810 A64 2.08179 0.00000 0.00000 0.00000 0.00000 2.08179 A65 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A66 2.10319 -0.00000 0.00000 -0.00000 -0.00000 2.10319 A67 2.13501 0.00000 0.00000 0.00000 0.00000 2.13501 A68 2.04497 0.00000 0.00000 -0.00000 -0.00000 2.04497 A69 2.08945 -0.00000 0.00000 -0.00000 -0.00000 2.08945 A70 2.09013 -0.00000 0.00000 -0.00000 -0.00000 2.09013 A71 2.10361 0.00000 0.00000 0.00000 0.00000 2.10361 A72 2.06888 0.00000 0.00000 -0.00000 -0.00000 2.06888 A73 2.07449 0.00000 0.00000 0.00000 0.00000 2.07449 A74 2.13982 -0.00000 0.00000 0.00000 0.00000 2.13982 A75 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 A76 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A77 2.12099 0.00000 0.00000 0.00000 0.00000 2.12099 A78 2.07770 -0.00000 0.00000 -0.00000 -0.00000 2.07770 A79 2.12204 0.00000 0.00000 0.00000 0.00000 2.12204 A80 2.08344 0.00000 0.00000 0.00000 0.00000 2.08344 A81 2.07417 -0.00000 0.00000 -0.00000 -0.00000 2.07417 A82 2.05734 -0.00000 0.00000 -0.00000 -0.00000 2.05734 A83 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A84 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D2 3.13329 -0.00000 0.00000 -0.00001 -0.00001 3.13328 D3 0.00539 0.00000 0.00000 0.00000 0.00000 0.00539 D4 -3.11981 0.00000 0.00000 -0.00000 -0.00000 -3.11981 D5 1.23305 0.00000 0.00000 0.00001 0.00001 1.23306 D6 -0.86260 -0.00000 0.00000 0.00001 0.00001 -0.86259 D7 -2.94506 0.00000 0.00000 0.00001 0.00001 -2.94505 D8 0.00640 -0.00000 0.00000 0.00000 0.00000 0.00640 D9 3.07635 -0.00000 0.00000 -0.00000 -0.00000 3.07635 D10 -0.00823 -0.00000 0.00000 -0.00000 -0.00000 -0.00823 D11 -3.13780 0.00000 0.00000 0.00000 0.00000 -3.13780 D12 -3.07232 0.00000 0.00000 0.00000 0.00000 -3.07232 D13 0.08129 0.00000 0.00000 0.00001 0.00001 0.08130 D14 -1.35646 -0.00000 0.00000 -0.00003 -0.00003 -1.35649 D15 2.78835 -0.00000 0.00000 -0.00003 -0.00003 2.78831 D16 0.74082 -0.00000 0.00000 -0.00004 -0.00004 0.74078 D17 1.69926 -0.00000 0.00000 -0.00004 -0.00004 1.69922 D18 -0.43912 -0.00000 0.00000 -0.00004 -0.00004 -0.43916 D19 -2.48665 -0.00000 0.00000 -0.00004 -0.00004 -2.48669 D20 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D21 3.13065 -0.00000 0.00000 -0.00000 -0.00000 3.13065 D22 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D23 -3.13520 0.00000 0.00000 0.00000 0.00000 -3.13520 D24 0.00600 0.00000 0.00000 0.00000 0.00000 0.00601 D25 3.13490 -0.00000 0.00000 -0.00000 -0.00000 3.13490 D26 -0.00604 0.00000 0.00000 0.00000 0.00000 -0.00604 D27 -3.13898 0.00000 0.00000 0.00001 0.00001 -3.13897 D28 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D29 -3.13912 -0.00000 0.00000 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D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12212 0.00000 0.00000 0.00000 0.00000 3.12212 D122 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D123 -0.01631 0.00000 0.00000 -0.00000 -0.00000 -0.01631 D124 -3.13658 -0.00000 0.00000 0.00000 0.00000 -3.13658 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 0.000037 0.000004 NO Predicted change in Energy=-2.966943D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901837 8.101488 6.704212 2 9 0 -1.704632 11.027363 3.033233 3 9 0 2.317920 9.179426 -0.077769 4 8 0 1.178726 8.316921 4.486457 5 7 0 1.080396 11.284867 4.982749 6 7 0 2.362977 11.070295 5.339896 7 7 0 2.165393 13.019799 4.214692 8 7 0 -0.479053 7.325834 6.511565 9 7 0 3.573591 4.012749 12.031482 10 6 0 2.969505 12.137811 4.858380 11 6 0 0.983845 12.443666 4.310734 12 6 0 0.046617 10.313062 5.239228 13 6 0 0.063795 9.133631 4.237091 14 6 0 -1.256566 8.316979 4.394174 15 6 0 -1.258386 7.086946 3.485878 16 6 0 -1.425893 7.893490 5.822674 17 6 0 -2.170079 7.374668 8.070936 18 6 0 -0.876430 7.028219 7.795204 19 6 0 2.818878 4.523971 11.315279 20 6 0 0.069651 6.386336 8.713030 21 6 0 -0.206002 6.278555 10.080084 22 6 0 0.689030 5.667109 10.935954 23 6 0 1.889062 5.153206 10.434080 24 6 0 2.177872 5.258798 9.070991 25 6 0 1.273041 5.869965 8.223220 26 6 0 0.190193 9.631059 2.809688 27 6 0 1.219912 9.176780 1.992226 28 6 0 1.314256 9.633869 0.690920 29 6 0 0.417199 10.536719 0.151817 30 6 0 -0.612065 11.000273 0.959339 31 6 0 -0.703519 10.541395 2.257943 32 1 0 4.029054 12.287945 4.982914 33 1 0 0.047280 12.817209 3.931508 34 1 0 1.001543 7.861374 5.326699 35 1 0 -2.084783 8.971397 4.123439 36 1 0 -2.727151 7.231303 8.980380 37 1 0 -1.121352 6.686724 10.484312 38 1 0 0.469735 5.590265 11.990836 39 1 0 3.104894 4.861000 8.684484 40 1 0 1.490040 5.946646 7.168359 41 1 0 1.939321 8.473081 2.379003 42 1 0 0.526702 10.868979 -0.869552 43 1 0 -1.338848 11.711806 0.596602 44 1 0 -0.907940 10.830813 5.206112 45 1 0 0.197107 9.919365 6.241629 46 1 0 -0.406006 6.452287 3.720487 47 1 0 -2.172322 6.512835 3.626487 48 1 0 -1.194026 7.384737 2.440870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844598 0.000000 3 F 8.625722 5.410557 0.000000 4 O 4.649284 4.215698 4.782660 0.000000 5 N 5.381033 3.409297 5.619003 3.010761 0.000000 6 N 6.196244 4.676322 5.738337 3.116389 1.348558 7 N 7.487611 4.510293 5.761679 4.812944 2.185662 8 N 2.551202 5.225147 7.394470 2.798491 4.521406 9 N 9.328920 12.571115 13.225173 9.010476 10.429974 10 C 7.360139 5.139242 5.791560 4.236085 2.076466 11 C 6.299347 3.296336 5.629740 4.135080 1.343035 12 C 3.966184 2.905773 5.891893 2.415143 1.441834 13 C 3.993367 2.857066 4.868387 1.404376 2.493452 14 C 2.844227 3.065796 5.789563 2.437040 3.823111 15 C 3.753385 3.991354 5.465164 2.907492 5.033196 16 C 1.731700 4.204740 7.105279 2.957838 4.299814 17 C 1.712212 6.239974 9.476322 4.995080 5.949130 18 C 2.538591 6.273392 8.764432 4.102710 5.464259 19 C 8.172340 11.460739 12.317701 7.981815 9.425124 20 C 3.975781 7.546344 9.493904 4.777146 6.239568 21 C 4.689043 8.628741 10.861271 6.112370 7.259532 22 C 6.060377 9.844539 11.674406 6.989801 8.194695 23 C 6.749593 10.109050 11.264694 6.774060 8.244284 24 C 6.283787 9.208947 9.954434 5.600747 7.364217 25 C 4.971589 7.899447 8.997262 4.467649 6.313393 26 C 5.202648 2.364317 3.615052 2.348555 2.872235 27 C 6.351998 3.614043 2.343183 2.638606 3.661520 28 C 7.502220 4.067178 1.343407 4.019804 4.604377 29 C 7.738232 3.611850 2.346847 4.929151 4.933302 30 C 6.830049 2.344242 3.602206 4.779945 4.374157 31 C 5.527662 1.356269 4.054578 3.668433 3.340609 32 H 8.278075 6.185909 6.180726 4.913234 3.114602 33 H 6.214757 2.660761 5.870569 4.673407 2.126149 34 H 4.146272 4.754667 5.716501 0.972072 3.441632 35 H 2.843362 2.357978 6.089107 3.348225 4.013591 36 H 2.443089 7.129108 10.549786 6.052255 6.849077 37 H 4.411444 8.642913 11.384186 6.627380 7.500520 38 H 6.754416 10.701802 12.725922 8.015799 9.050673 39 H 7.106551 9.648431 9.800265 5.768617 7.685539 40 H 4.913996 7.288270 7.977633 3.592731 5.782846 41 H 6.502486 4.497862 2.584180 2.245941 3.927263 42 H 8.762179 4.498407 2.586498 5.968665 5.893129 43 H 7.265000 2.557230 4.498852 5.744074 5.027256 44 H 3.697180 2.322661 6.407234 3.345404 2.051715 45 H 3.622446 3.890768 6.706724 2.571387 2.056592 46 H 4.225121 4.805213 5.411452 2.564166 5.211193 47 H 3.539548 4.577297 6.402694 3.901769 5.932277 48 H 4.648272 3.725632 4.679553 3.268539 5.181232 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844681 6.685056 0.000000 9 N 9.800605 12.008838 7.607229 0.000000 10 C 1.318834 1.356036 6.146601 10.855181 0.000000 11 C 2.201665 1.318032 5.759856 11.721651 2.082380 12 C 2.439069 3.586825 3.289180 9.913031 3.466702 13 C 3.202044 4.418090 2.955681 9.964669 4.225428 14 C 4.645023 5.818809 2.463786 10.009260 5.716111 15 C 5.693744 6.888554 3.133562 10.287178 6.728303 16 C 4.967968 6.462352 1.301272 8.865905 6.185761 17 C 6.454831 8.095335 2.300780 7.744557 7.708656 18 C 5.732424 7.613921 1.376304 6.844106 7.037335 19 C 8.875100 11.091640 6.465481 1.159261 9.984227 20 C 6.211027 8.284323 2.455643 5.378069 7.506460 21 C 7.213169 9.245037 3.729031 4.819456 8.466458 22 C 7.956908 10.070604 4.867340 3.501111 9.165558 23 C 7.822228 10.031971 5.070937 2.586498 9.002250 24 C 6.908606 9.155160 4.228777 3.502167 8.105159 25 C 6.045242 8.245285 2.849413 4.821269 7.313415 26 C 3.632402 4.166414 4.412012 11.316106 4.266792 27 C 4.012342 4.538952 5.170775 11.532288 4.477010 28 C 4.977561 4.960436 6.513286 12.857291 5.135883 29 C 5.566590 5.072359 7.180491 13.915869 5.588335 30 C 5.295759 4.731816 6.659310 13.745455 5.415178 31 C 4.379676 4.266381 5.336995 12.507555 4.775135 32 H 2.094258 2.144530 6.876217 10.879734 1.077355 33 H 3.224549 2.146541 6.090068 12.472488 3.140075 34 H 3.485808 5.403745 1.970501 8.147482 4.730763 35 H 5.066331 5.870424 3.315025 10.915242 6.009338 36 H 7.341688 8.952958 3.340348 7.705040 8.574182 37 H 7.604029 9.498351 4.074767 5.620174 8.837453 38 H 8.823270 10.887684 5.825359 3.481972 9.999557 39 H 7.091689 9.350279 4.862269 3.484480 8.222493 40 H 5.509725 7.694787 2.492161 5.633037 6.771657 41 H 3.961300 4.908514 4.923696 10.758055 4.542999 42 H 6.478401 5.758547 8.249019 14.924077 6.355031 43 H 6.050940 5.203952 7.413689 14.634343 6.075041 44 H 3.282400 3.901276 3.764708 10.637470 4.106548 45 H 2.613188 4.194677 2.693783 8.933709 3.810652 46 H 5.622789 7.070258 2.925498 9.532112 6.709252 47 H 6.653958 7.842343 3.442645 10.483791 7.719864 48 H 5.885573 6.796033 4.133427 11.228549 6.765431 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436313 1.547783 0.000000 14 C 4.696376 2.529180 1.560432 0.000000 15 C 5.865359 3.896806 2.549785 1.529047 0.000000 16 C 5.366275 2.891890 2.504235 1.499542 2.477738 17 C 7.055572 4.643971 4.773103 3.903977 4.683665 18 C 6.702927 4.263241 4.239924 3.656831 4.326619 19 C 10.730916 8.838404 8.884829 8.882446 9.191977 20 C 7.543687 5.242805 5.251828 4.913121 5.438534 21 C 8.527000 6.306738 6.508826 6.130940 6.726407 22 C 9.481676 7.379042 7.568518 7.321342 7.830198 23 C 9.563765 7.550179 7.588021 7.508989 7.869135 24 C 8.701040 6.691057 6.546011 6.558999 6.807605 25 C 7.655373 5.490851 5.291788 5.200807 5.507411 26 C 3.285389 2.527530 1.516868 2.516051 3.004684 27 C 4.012948 3.634664 2.525448 3.555496 3.569364 28 C 4.594256 4.770253 3.793312 4.696532 4.573521 29 C 4.610220 5.105792 4.333937 5.072113 5.081779 30 C 3.982733 4.384470 3.832074 4.406080 4.702686 31 C 3.267993 3.082677 2.547075 3.133268 3.707954 32 H 3.122399 4.452601 5.121448 6.637241 7.566275 33 H 1.077265 2.825046 3.696269 4.708094 5.894003 34 H 4.693602 2.632548 1.919702 2.485203 3.015897 35 H 4.637694 2.754617 2.157689 1.089726 2.154199 36 H 7.921226 5.584555 5.822974 4.937064 5.689259 37 H 8.699845 6.482699 6.813200 6.306013 7.011207 38 H 10.306182 8.250336 8.534682 8.253749 8.806859 39 H 9.006962 7.137775 6.876261 7.026585 7.142727 40 H 7.115724 4.987044 4.558880 4.567103 4.734426 41 H 4.517751 3.892139 2.721473 3.781399 3.656757 42 H 5.433597 6.152781 5.413272 6.115518 6.038219 43 H 4.441317 5.042814 4.676275 5.094425 5.453780 44 H 2.642319 1.086435 2.182589 2.664610 4.135040 45 H 3.274050 1.087406 2.157156 2.844978 4.211321 46 H 6.178730 4.173371 2.770776 2.157402 1.088295 47 H 6.753099 4.686827 3.498804 2.163998 1.088418 48 H 5.816552 4.236165 2.804845 2.165268 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598631 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713988 3.015914 2.496426 3.708662 1.398727 22 C 5.964504 4.393017 3.763987 2.446815 2.417087 23 C 6.305803 5.195765 4.257615 1.427237 2.791573 24 C 5.520896 4.937783 3.753298 2.446975 2.417452 25 C 4.140232 3.760639 2.478907 3.709735 1.398107 26 C 3.835226 6.192165 5.724319 10.263401 6.737374 27 C 4.829021 7.189601 6.533416 10.541567 7.367420 28 C 6.072251 8.468129 7.877777 11.884946 8.743556 29 C 6.522443 8.910949 8.509079 12.905196 9.520548 30 C 5.828074 8.133095 7.910509 12.686975 9.048363 31 C 4.498947 6.780106 6.559997 11.430310 7.715598 32 H 7.054989 8.491491 7.722530 10.091712 8.026184 33 H 5.476291 7.188379 7.020954 11.444633 8.013712 34 H 2.477794 4.222192 3.211611 7.092535 3.809383 35 H 2.117408 4.259055 4.326421 9.774868 5.691087 36 H 3.478919 1.076091 2.207046 6.598472 2.933861 37 H 4.824925 2.719831 2.721747 4.570932 2.155494 38 H 6.851604 5.051567 4.634997 2.666802 3.396735 39 H 6.157433 5.875399 4.619373 2.667673 3.397083 40 H 3.755493 4.031174 2.676362 4.581131 2.144025 41 H 4.849686 7.105757 6.273063 9.809491 6.926043 42 H 7.579713 9.970715 9.581139 13.927789 10.589092 43 H 6.472939 8.681438 8.600563 13.558823 9.809225 44 H 3.045700 4.663169 4.600447 9.538728 5.745218 45 H 2.629415 3.927521 3.453232 7.856582 4.313510 46 H 2.745254 4.784260 4.142018 8.473437 5.015584 47 H 2.699370 4.527238 4.395811 9.380041 5.560159 48 H 3.427709 5.714055 5.375581 10.150986 6.475622 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782291 2.404398 1.382375 0.000000 26 C 8.015916 9.055271 9.003815 7.891227 6.680174 27 C 8.708983 9.622364 9.375596 8.147220 7.054299 28 C 10.085916 11.003945 10.739456 9.492770 8.420464 29 C 10.820851 11.835734 11.699296 10.512283 9.362618 30 C 10.278497 11.387201 11.411159 10.322170 9.090526 31 C 8.922175 10.050161 10.129327 9.089877 7.830299 32 H 8.945927 9.509465 9.230346 8.339554 7.699718 33 H 8.979038 10.029857 10.218246 9.385270 8.257451 34 H 5.153460 6.031269 5.848693 4.709233 3.525515 35 H 6.801678 8.063666 8.378199 7.512116 6.140201 36 H 2.910887 4.235712 5.266987 5.287554 4.292793 37 H 1.080678 2.126282 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150517 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136880 1.079676 41 H 8.290054 9.091651 8.712541 7.427734 6.432341 42 H 11.895519 12.901774 12.739631 11.533209 10.403157 43 H 10.988174 12.147133 12.256044 11.217125 9.955620 44 H 6.706069 7.876880 8.209147 7.450294 6.202389 45 H 5.305821 6.352981 6.569295 5.800829 4.634866 46 H 6.365112 7.340202 7.212994 6.060424 4.840754 47 H 6.750571 7.894992 8.042808 7.080920 5.780464 48 H 7.781865 8.869194 8.853055 7.736138 6.466570 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385749 1.380328 32 H 5.149641 5.149256 5.730223 6.281066 6.275925 33 H 3.380896 4.288194 4.715962 4.429847 3.545389 34 H 3.182046 3.591196 4.972924 5.854770 5.615180 35 H 2.708618 3.937672 4.875912 4.948124 4.036925 36 H 7.235134 8.258237 9.529976 9.937618 9.111302 37 H 8.324008 9.154092 10.513247 11.133286 10.468581 38 H 10.034921 10.648852 12.031295 12.830921 12.334197 39 H 8.109388 8.183240 9.480703 10.594522 10.544398 40 H 5.853419 6.107298 7.455450 8.452906 8.277072 41 H 2.141461 1.078118 2.141906 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896230 4.194358 5.172793 5.233392 4.260439 45 H 3.444036 4.433394 5.669206 6.124980 5.452129 46 H 3.360001 3.612943 4.718055 5.485951 5.324526 47 H 3.996494 4.612447 5.524005 5.913594 5.448411 48 H 2.664218 3.039704 3.796366 4.215543 3.950407 31 32 33 34 35 31 C 0.000000 32 H 5.733511 0.000000 33 H 2.922986 4.152119 0.000000 34 H 4.416674 5.373876 5.236171 0.000000 35 H 2.802295 7.008365 4.401455 3.493622 0.000000 36 H 7.761634 9.337862 8.024396 5.258282 5.199081 37 H 9.094295 9.389661 9.049187 5.699777 6.827051 38 H 10.982687 10.326599 10.833280 7.060558 8.936081 39 H 9.384632 8.349563 9.759152 4.970015 8.039356 40 H 7.073585 7.171808 7.730679 2.701208 5.585697 41 H 3.358152 5.069569 4.986136 3.153177 4.414158 42 H 3.376682 6.966440 5.203425 6.903962 5.945640 43 H 2.129215 6.956007 3.776886 6.532769 4.528227 44 H 2.969385 5.152374 2.546141 3.532454 2.452461 45 H 4.131319 4.677429 3.708990 2.391557 3.254596 46 H 4.352971 7.437633 6.384531 2.558639 3.053945 47 H 4.501066 8.581891 6.690651 3.844827 2.509811 48 H 3.199774 7.601579 5.768414 3.657282 2.478302 36 37 38 39 40 36 H 0.000000 37 H 2.266488 0.000000 38 H 4.687849 2.450182 0.000000 39 H 6.302273 4.943056 4.290438 0.000000 40 H 4.766388 4.285163 4.942096 2.466783 0.000000 41 H 8.179007 8.846175 10.141876 7.359672 5.433476 42 H 10.992789 12.211370 13.901714 11.576808 9.474460 43 H 9.606770 11.093491 13.060352 11.493224 9.188452 44 H 5.523685 6.714045 8.682961 7.990030 5.784099 45 H 4.824700 5.494421 7.202001 6.325332 4.279369 46 H 5.801815 6.805586 8.361141 6.284893 3.967176 47 H 5.430304 6.940067 8.820087 7.494058 5.126239 48 H 6.718572 8.073999 9.858503 7.989536 5.623297 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517984 0.000000 44 H 4.653852 6.242864 4.712686 0.000000 45 H 4.477380 7.181872 6.118686 1.767529 0.000000 46 H 3.373981 6.437824 6.188004 4.650861 4.329034 47 H 4.722752 6.817264 6.074881 4.768523 4.904856 48 H 3.317557 5.104874 4.705935 4.427624 4.775496 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390042 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4042648000 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3644196521 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000060 -0.000000 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2931. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 2943 2886. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1644. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3190 386. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000024 0.000004235 0.000001346 2 9 0.000002417 0.000003569 0.000001652 3 9 -0.000001785 -0.000001403 -0.000000786 4 8 -0.000000985 -0.000000852 -0.000000400 5 7 0.000004061 -0.000000811 0.000000248 6 7 0.000003614 -0.000002926 -0.000000490 7 7 0.000005658 -0.000002238 0.000000081 8 7 -0.000001211 0.000000800 0.000000238 9 7 -0.000003251 -0.000006276 -0.000002741 10 6 0.000004904 -0.000003881 -0.000000081 11 6 0.000004978 -0.000000355 0.000000883 12 6 0.000002393 0.000000372 0.000000557 13 6 0.000000640 0.000000520 0.000000207 14 6 -0.000000951 0.000002489 0.000000836 15 6 -0.000002929 0.000002788 0.000000413 16 6 -0.000000805 0.000002517 0.000000633 17 6 -0.000000304 0.000002918 0.000000936 18 6 -0.000000960 0.000001107 0.000000133 19 6 -0.000002791 -0.000005153 -0.000002103 20 6 -0.000001446 -0.000000444 -0.000000347 21 6 -0.000000963 -0.000000387 -0.000000421 22 6 -0.000001391 -0.000001883 -0.000000877 23 6 -0.000002465 -0.000003427 -0.000001724 24 6 -0.000002885 -0.000003604 -0.000001748 25 6 -0.000002536 -0.000002028 -0.000001093 26 6 0.000000246 0.000000960 0.000000300 27 6 -0.000000755 -0.000000320 -0.000000365 28 6 -0.000000639 -0.000000321 -0.000000051 29 6 0.000000245 0.000001303 0.000000435 30 6 0.000001372 0.000002522 0.000000969 31 6 0.000001307 0.000002204 0.000001169 32 1 0.000005172 -0.000005135 -0.000000873 33 1 0.000005365 0.000000676 0.000001224 34 1 -0.000000970 -0.000000916 -0.000000473 35 1 -0.000000017 0.000003844 0.000001273 36 1 -0.000000133 0.000003514 0.000001173 37 1 -0.000000176 0.000000850 0.000000239 38 1 -0.000000995 -0.000001849 -0.000000800 39 1 -0.000003688 -0.000004792 -0.000002266 40 1 -0.000002874 -0.000002091 -0.000001216 41 1 -0.000001596 -0.000001494 -0.000000845 42 1 0.000000263 0.000001349 0.000000492 43 1 0.000002199 0.000003635 0.000001621 44 1 0.000003061 0.000001832 0.000001163 45 1 0.000002375 0.000000045 0.000000451 46 1 -0.000003851 0.000001507 -0.000000169 47 1 -0.000003807 0.000004030 0.000000709 48 1 -0.000003131 0.000002997 0.000000491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006276 RMS 0.000002237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000064 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= 5.23D-11 DEPred=-2.97D-11 R=-1.76D+00 Trust test=-1.76D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-7.27345059D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052725D-03 Quartic linear search produced a step of -0.84551. Iteration 1 RMS(Cart)= 0.00003065 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 -0.00000 0.00000 -0.00000 3.27244 R2 3.23561 -0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 0.00000 0.00000 -0.00000 0.00000 2.56298 R4 2.53867 -0.00000 -0.00000 0.00000 0.00000 2.53867 R5 2.65389 -0.00000 -0.00000 0.00000 -0.00000 2.65388 R6 1.83695 0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 -0.00000 -0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 -0.00000 0.00000 -0.00000 0.00000 2.53797 R9 2.72467 0.00000 0.00000 -0.00000 0.00000 2.72467 R10 2.49224 -0.00000 -0.00000 0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 -0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 0.00000 0.00000 -0.00000 0.00000 2.45905 R14 2.60084 -0.00000 -0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 -0.00000 -0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 0.00000 -0.00000 0.00000 -0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 0.00000 2.03574 R18 2.92489 0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05306 0.00000 0.00000 -0.00000 0.00000 2.05307 R20 2.05490 0.00000 0.00000 -0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 -0.00000 0.00000 2.94879 R22 2.86647 0.00000 -0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 -0.00000 -0.00000 0.00000 -0.00000 2.88948 R24 2.83372 -0.00000 -0.00000 0.00000 -0.00000 2.83372 R25 2.05928 0.00000 0.00000 -0.00000 0.00000 2.05928 R26 2.05658 -0.00000 -0.00000 0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 -0.00000 0.00000 2.05681 R28 2.05699 -0.00000 -0.00000 0.00000 -0.00000 2.05699 R29 2.58387 -0.00000 -0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 0.00000 0.00000 -0.00000 0.00000 2.69709 R33 2.64321 -0.00000 -0.00000 0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 -0.00000 0.00000 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0.00000 0.00000 -0.00000 0.00000 1.85595 A3 1.91577 0.00000 0.00000 -0.00000 0.00000 1.91577 A4 2.12652 0.00000 0.00000 -0.00000 0.00000 2.12652 A5 2.23828 -0.00000 -0.00000 0.00000 -0.00000 2.23828 A6 1.78433 -0.00000 -0.00000 0.00000 0.00000 1.78433 A7 1.78512 -0.00000 -0.00000 0.00000 -0.00000 1.78512 A8 1.95843 -0.00000 -0.00000 0.00000 -0.00000 1.95843 A9 2.01205 0.00000 0.00000 -0.00000 -0.00000 2.01205 A10 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A11 2.15007 -0.00000 -0.00000 0.00000 -0.00000 2.15007 A12 1.92748 -0.00000 -0.00000 0.00000 -0.00000 1.92748 A13 2.13866 -0.00000 -0.00000 0.00000 -0.00000 2.13866 A14 2.21698 0.00000 0.00000 -0.00000 0.00000 2.21698 A15 1.97194 0.00000 0.00000 -0.00000 0.00000 1.97194 A16 1.87898 -0.00000 -0.00000 -0.00000 -0.00000 1.87898 A17 1.88470 -0.00000 0.00000 0.00000 0.00000 1.88470 A18 1.93174 -0.00000 -0.00000 -0.00000 -0.00000 1.93174 A19 1.89592 -0.00000 0.00000 0.00000 0.00000 1.89592 A20 1.89888 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 0.000152 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.540773D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901843 8.101460 6.704197 2 9 0 -1.704620 11.027364 3.033248 3 9 0 2.317928 9.179444 -0.077769 4 8 0 1.178728 8.316901 4.486450 5 7 0 1.080396 11.284860 4.982746 6 7 0 2.362991 11.070281 5.339841 7 7 0 2.165359 13.019820 4.214705 8 7 0 -0.479052 7.325827 6.511562 9 7 0 3.573587 4.012771 12.031499 10 6 0 2.969497 12.137815 4.858337 11 6 0 0.983816 12.443680 4.310772 12 6 0 0.046629 10.313044 5.239234 13 6 0 0.063802 9.133619 4.237090 14 6 0 -1.256564 8.316971 4.394168 15 6 0 -1.258388 7.086943 3.485867 16 6 0 -1.425892 7.893477 5.822666 17 6 0 -2.170087 7.374645 8.070924 18 6 0 -0.876433 7.028208 7.795198 19 6 0 2.818874 4.523987 11.315292 20 6 0 0.069648 6.386334 8.713030 21 6 0 -0.205989 6.278595 10.080089 22 6 0 0.689043 5.667154 10.935964 23 6 0 1.889058 5.153215 10.434088 24 6 0 2.177853 5.258766 9.070993 25 6 0 1.273024 5.869927 8.223217 26 6 0 0.190201 9.631057 2.809691 27 6 0 1.219919 9.176782 1.992225 28 6 0 1.314264 9.633882 0.690923 29 6 0 0.417210 10.536739 0.151828 30 6 0 -0.612053 11.000289 0.959353 31 6 0 -0.703508 10.541400 2.257954 32 1 0 4.029050 12.287949 4.982838 33 1 0 0.047237 12.817230 3.931589 34 1 0 1.001547 7.861357 5.326694 35 1 0 -2.084777 8.971395 4.123437 36 1 0 -2.727161 7.231272 8.980366 37 1 0 -1.121325 6.686794 10.484317 38 1 0 0.469760 5.590343 11.990851 39 1 0 3.104864 4.860941 8.684484 40 1 0 1.490009 5.946578 7.168351 41 1 0 1.939326 8.473077 2.378996 42 1 0 0.526714 10.869008 -0.869538 43 1 0 -1.338833 11.711827 0.596623 44 1 0 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6.239968 9.476327 4.995084 5.949139 18 C 2.538590 6.273381 8.764438 4.102711 5.464261 19 C 8.172339 11.460723 12.317714 7.981815 9.425117 20 C 3.975781 7.546331 9.493912 4.777146 6.239566 21 C 4.689042 8.628712 10.861269 6.112359 7.259503 22 C 6.060376 9.844511 11.674406 6.989792 8.194668 23 C 6.749591 10.109035 11.264706 6.774060 8.244278 24 C 6.283785 9.208946 9.954456 5.600757 7.364237 25 C 4.971587 7.899449 8.997283 4.467662 6.313418 26 C 5.202651 2.364317 3.615052 2.348555 2.872226 27 C 6.352001 3.614043 2.343183 2.638607 3.661512 28 C 7.502222 4.067178 1.343407 4.019805 4.604364 29 C 7.738233 3.611850 2.346847 4.929152 4.933282 30 C 6.830049 2.344243 3.602206 4.779945 4.374135 31 C 5.527663 1.356269 4.054578 3.668433 3.340589 32 H 8.278106 6.185867 6.180654 4.913243 3.114602 33 H 6.214733 2.660759 5.870645 4.673446 2.126149 34 H 4.146278 4.754665 5.716505 0.972072 3.441641 35 H 2.843362 2.357974 6.089108 3.348225 4.013584 36 H 2.443090 7.129104 10.549792 6.052259 6.849089 37 H 4.411443 8.642870 11.384174 6.627360 7.500471 38 H 6.754416 10.701766 12.725917 8.015784 9.050631 39 H 7.106549 9.648440 9.800297 5.768636 7.685575 40 H 4.913993 7.288287 7.977665 3.592760 5.782898 41 H 6.502491 4.497862 2.584180 2.245943 3.927263 42 H 8.762180 4.498407 2.586498 5.968666 5.893109 43 H 7.264999 2.557231 4.498852 5.744074 5.027231 44 H 3.697177 2.322665 6.407239 3.345403 2.051714 45 H 3.622474 3.890770 6.706716 2.571384 2.056594 46 H 4.225114 4.805212 5.411461 2.564164 5.211198 47 H 3.539536 4.577295 6.402702 3.901767 5.932277 48 H 4.648265 3.725632 4.679560 3.268537 5.181228 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844695 6.685059 0.000000 9 N 9.800627 12.008843 7.607229 0.000000 10 C 1.318834 1.356036 6.146614 10.855207 0.000000 11 C 2.201665 1.318032 5.759850 11.721637 2.082381 12 C 2.439070 3.586825 3.289168 9.913009 3.466703 13 C 3.202029 4.418100 2.955676 9.964662 4.225424 14 C 4.645017 5.818810 2.463787 10.009261 5.716107 15 C 5.693732 6.888562 3.133570 10.287194 6.728298 16 C 4.967982 6.462354 1.301272 8.865905 6.185773 17 C 6.454868 8.095339 2.300780 7.744555 7.708684 18 C 5.732451 7.613924 1.376303 6.844106 7.037358 19 C 8.875123 11.091645 6.465481 1.159261 9.984254 20 C 6.211053 8.284327 2.455642 5.378069 7.506484 21 C 7.213173 9.245006 3.729027 4.819456 8.466455 22 C 7.956914 10.070577 4.867338 3.501111 9.165559 23 C 7.822253 10.031976 5.070937 2.586498 9.002276 24 C 6.908653 9.155198 4.228780 3.502167 8.105213 25 C 6.045293 8.245326 2.849417 4.821269 7.313470 26 C 3.632360 4.166417 4.412010 11.316103 4.266764 27 C 4.012291 4.538966 5.170777 11.532293 4.476978 28 C 4.977500 4.960441 6.513289 12.857297 5.135836 29 C 5.566526 5.072346 7.180492 13.915871 5.588277 30 C 5.295701 4.731790 6.659307 13.745450 5.415121 31 C 4.379629 4.266361 5.336991 12.507547 4.775091 32 H 2.094259 2.144530 6.876237 10.879781 1.077355 33 H 3.224549 2.146541 6.090053 12.472457 3.140075 34 H 3.485814 5.403769 1.970502 8.147479 4.730780 35 H 5.066320 5.870412 3.315024 10.915241 6.009325 36 H 7.341734 8.952964 3.340348 7.705036 8.574217 37 H 7.604015 9.498291 4.074759 5.620175 8.837426 38 H 8.823264 10.887637 5.825355 3.481972 9.999541 39 H 7.091750 9.350343 4.862274 3.484480 8.222568 40 H 5.509798 7.694860 2.492169 5.633037 6.771740 41 H 3.961257 4.908542 4.923702 10.758065 4.542982 42 H 6.478334 5.758531 8.249020 14.924081 6.354968 43 H 6.050884 5.203915 7.413685 14.634334 6.074980 44 H 3.282403 3.901270 3.764683 10.637435 4.106548 45 H 2.613202 4.194675 2.693774 8.933679 3.810659 46 H 5.622782 7.070277 2.925509 9.532134 6.709256 47 H 6.653950 7.842346 3.442656 10.483813 7.719860 48 H 5.885549 6.796038 4.133434 11.228566 6.765416 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436330 1.547783 0.000000 14 C 4.696380 2.529180 1.560433 0.000000 15 C 5.865371 3.896806 2.549785 1.529047 0.000000 16 C 5.366272 2.891889 2.504235 1.499542 2.477738 17 C 7.055563 4.643973 4.773105 3.903977 4.683665 18 C 6.702917 4.263232 4.239921 3.656831 4.326625 19 C 10.730903 8.838383 8.884823 8.882448 9.191992 20 C 7.543674 5.242790 5.251823 4.913121 5.438545 21 C 8.526953 6.306701 6.508809 6.130936 6.726421 22 C 9.481633 7.379006 7.568502 7.321339 7.830213 23 C 9.563752 7.550159 7.588015 7.508989 7.869149 24 C 8.701059 6.691056 6.546016 6.559004 6.807616 25 C 7.655396 5.490855 5.291796 5.200812 5.507419 26 C 3.285410 2.527528 1.516868 2.516052 3.004686 27 C 4.012982 3.634662 2.525448 3.555499 3.569369 28 C 4.594286 4.770250 3.793312 4.696534 4.573527 29 C 4.610237 5.105788 4.333937 5.072114 5.081785 30 C 3.982735 4.384466 3.832074 4.406080 4.702690 31 C 3.267995 3.082674 2.547075 3.133267 3.707956 32 H 3.122399 4.452602 5.121439 6.637236 7.566266 33 H 1.077265 2.825045 3.696295 4.708099 5.894023 34 H 4.693623 2.632545 1.919702 2.485207 3.015903 35 H 4.637685 2.754617 2.157690 1.089726 2.154199 36 H 7.921216 5.584559 5.822977 4.937064 5.689257 37 H 8.699771 6.482646 6.813173 6.306003 7.011220 38 H 10.306120 8.250290 8.534660 8.253744 8.806876 39 H 9.007005 7.137786 6.876275 7.026593 7.142736 40 H 7.115780 4.987070 4.558902 4.567113 4.734429 41 H 4.517791 3.892138 2.721474 3.781402 3.656762 42 H 5.433612 6.152778 5.413272 6.115520 6.038225 43 H 4.441307 5.042810 4.676274 5.094425 5.453783 44 H 2.642310 1.086435 2.182588 2.664602 4.135034 45 H 3.274044 1.087406 2.157157 2.844986 4.211326 46 H 6.178751 4.173372 2.770776 2.157402 1.088295 47 H 6.753105 4.686828 3.498804 2.163998 1.088418 48 H 5.816567 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598629 5.684846 0.000000 20 C 3.586408 2.530903 1.466113 4.218809 0.000000 21 C 4.713985 3.015916 2.496426 3.708662 1.398727 22 C 5.964501 4.393017 3.763986 2.446815 2.417086 23 C 6.305802 5.195763 4.257614 1.427237 2.791572 24 C 5.520898 4.937779 3.753298 2.446975 2.417452 25 C 4.140235 3.760635 2.478907 3.709736 1.398107 26 C 3.835226 6.192166 5.724318 10.263398 6.737371 27 C 4.829024 7.189604 6.533419 10.541572 7.367424 28 C 6.072253 8.468132 7.877780 11.884952 8.743559 29 C 6.522444 8.910950 8.509079 12.905197 9.520548 30 C 5.828072 8.133093 7.910505 12.686970 9.048358 31 C 4.498946 6.780104 6.559992 11.430302 7.715591 32 H 7.055005 8.491532 7.722565 10.091759 8.026223 33 H 5.476279 7.188348 7.020927 11.444602 8.013682 34 H 2.477798 4.222197 3.211614 7.092533 3.809383 35 H 2.117408 4.259054 4.326419 9.774866 5.691085 36 H 3.478919 1.076091 2.207045 6.598468 2.933859 37 H 4.824918 2.719835 2.721745 4.570932 2.155494 38 H 6.851600 5.051569 4.634997 2.666802 3.396735 39 H 6.157437 5.875395 4.619373 2.667673 3.397083 40 H 3.755498 4.031168 2.676362 4.581131 2.144024 41 H 4.849691 7.105763 6.273069 9.809501 6.926051 42 H 7.579714 9.970716 9.581139 13.927792 10.589093 43 H 6.472937 8.681434 8.600557 13.558814 9.809218 44 H 3.045685 4.663153 4.600422 9.538694 5.745188 45 H 2.629425 3.927535 3.453227 7.856554 4.313493 46 H 2.745256 4.784261 4.142027 8.473458 5.015599 47 H 2.699371 4.527237 4.395820 9.380062 5.560173 48 H 3.427709 5.714054 5.375586 10.151002 6.475632 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015900 9.055257 9.003811 7.891235 6.680185 27 C 8.708975 9.622358 9.375601 8.147235 7.054315 28 C 10.085909 11.003940 10.739461 9.492787 8.420481 29 C 10.820838 11.835723 11.699297 10.512296 9.362632 30 C 10.278477 11.387183 11.411154 10.322178 9.090535 31 C 8.922154 10.050141 10.129319 9.089883 7.830306 32 H 8.945941 9.509484 9.230391 8.339625 7.699788 33 H 8.978971 10.029794 10.218215 9.385274 8.257459 34 H 5.153450 6.031260 5.848691 4.709241 3.525527 35 H 6.801670 8.063660 8.378197 7.512120 6.140206 36 H 2.910892 4.235714 5.266983 5.287547 4.292785 37 H 1.080678 2.126284 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862539 3.399314 2.150516 1.080279 2.141602 40 H 3.385980 3.861934 3.384332 2.136881 1.079676 41 H 8.290052 9.091651 8.712550 7.427754 6.432361 42 H 11.895507 12.901764 12.739633 11.533223 10.403172 43 H 10.988152 12.147112 12.256035 11.217131 9.955628 44 H 6.706017 7.876829 8.209113 7.450280 6.202380 45 H 5.305782 6.352941 6.569269 5.800822 4.634868 46 H 6.365132 7.340224 7.213013 6.060438 4.840765 47 H 6.750595 7.895017 8.042827 7.080931 5.780471 48 H 7.781876 8.869208 8.853069 7.736150 6.466580 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398479 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380329 32 H 5.149603 5.149208 5.730154 6.280986 6.275853 33 H 3.380945 4.288260 4.716034 4.429911 3.545437 34 H 3.182047 3.591199 4.972927 5.854772 5.615181 35 H 2.708617 3.937672 4.875913 4.948123 4.036924 36 H 7.235136 8.258242 9.529979 9.937619 9.111301 37 H 8.323981 9.154074 10.513229 11.133261 10.468549 38 H 10.034900 10.648840 12.031283 12.830903 12.334171 39 H 8.109406 8.183265 9.480730 10.594546 10.544416 40 H 5.853444 6.107327 7.455479 8.452933 8.277096 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371301 2.159251 1.079847 44 H 2.896234 4.194362 5.172798 5.233397 4.260445 45 H 3.444034 4.433389 5.669200 6.124975 5.452126 46 H 3.360003 3.612950 4.718063 5.485958 5.324530 47 H 3.996495 4.612452 5.524011 5.913599 5.448414 48 H 2.664219 3.039708 3.796373 4.215549 3.950411 31 32 33 34 35 31 C 0.000000 32 H 5.733457 0.000000 33 H 2.923024 4.152120 0.000000 34 H 4.416674 5.373893 5.236192 0.000000 35 H 2.802293 7.008351 4.401447 3.493625 0.000000 36 H 7.761632 9.337912 8.024360 5.258288 5.199081 37 H 9.094262 9.389652 9.049089 5.699760 6.827037 38 H 10.982659 10.326602 10.833195 7.060545 8.936072 39 H 9.384647 8.349656 9.759182 4.970030 8.039363 40 H 7.073607 7.171902 7.730723 2.701236 5.585707 41 H 3.358152 5.069535 4.986201 3.153182 4.414159 42 H 3.376682 6.966352 5.203488 6.903964 5.945639 43 H 2.129215 6.955930 3.776917 6.532769 4.528225 44 H 2.969390 5.152375 2.546125 3.532446 2.452455 45 H 4.131318 4.677440 3.708976 2.391549 3.254606 46 H 4.352973 7.437633 6.384560 2.558646 3.053945 47 H 4.501067 8.581885 6.690661 3.844834 2.509811 48 H 3.199776 7.601556 5.768445 3.657287 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266503 0.000000 38 H 4.687854 2.450184 0.000000 39 H 6.302264 4.943057 4.290438 0.000000 40 H 4.766378 4.285162 4.942096 2.466784 0.000000 41 H 8.179014 8.846164 10.141871 7.359701 5.433508 42 H 10.992790 12.211346 13.901697 11.576834 9.474488 43 H 9.606767 11.093455 13.060322 11.493241 9.188474 44 H 5.523673 6.713976 8.682899 7.990029 5.784112 45 H 4.824716 5.494369 7.201952 6.325337 4.279394 46 H 5.801814 6.805606 8.361165 6.284904 3.967178 47 H 5.430301 6.940094 8.820117 7.494064 5.126234 48 H 6.718570 8.074009 9.858518 7.989548 5.623303 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653856 6.242870 4.712692 0.000000 45 H 4.477374 7.181867 6.118684 1.767529 0.000000 46 H 3.373988 6.437831 6.188007 4.650855 4.329038 47 H 4.722758 6.817270 6.074883 4.768515 4.904864 48 H 3.317561 5.104881 4.705939 4.427620 4.775500 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390044 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4046160951 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3647709434 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000044 0.000000 -0.000006 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. B after Tr= 0.000055 -0.000002 -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= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2732. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 3558 3309. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2732. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2993 2890. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000043 0.000004306 0.000001502 2 9 0.000002421 0.000003516 0.000001614 3 9 -0.000001746 -0.000001438 -0.000000805 4 8 -0.000000706 -0.000000933 -0.000000429 5 7 0.000003702 -0.000000933 0.000000453 6 7 0.000003477 -0.000002800 -0.000000199 7 7 0.000005889 -0.000002232 0.000000220 8 7 -0.000001283 0.000000844 -0.000000052 9 7 -0.000003261 -0.000006303 -0.000002744 10 6 0.000004850 -0.000003611 -0.000000405 11 6 0.000005095 -0.000000866 0.000000595 12 6 0.000002596 0.000000520 0.000000592 13 6 0.000000083 0.000000773 0.000000255 14 6 -0.000000752 0.000002609 0.000000715 15 6 -0.000003049 0.000002748 0.000000405 16 6 -0.000000630 0.000002414 0.000000765 17 6 -0.000000359 0.000003007 0.000000967 18 6 -0.000001019 0.000001112 0.000000175 19 6 -0.000002788 -0.000005098 -0.000002150 20 6 -0.000001482 -0.000000448 -0.000000392 21 6 -0.000001012 -0.000000453 -0.000000317 22 6 -0.000001495 -0.000001888 -0.000000853 23 6 -0.000002402 -0.000003496 -0.000001606 24 6 -0.000002890 -0.000003543 -0.000001820 25 6 -0.000002389 -0.000001969 -0.000001167 26 6 0.000000305 0.000000858 0.000000326 27 6 -0.000000801 -0.000000390 -0.000000221 28 6 -0.000000724 -0.000000173 -0.000000254 29 6 0.000000277 0.000001239 0.000000484 30 6 0.000001296 0.000002512 0.000001161 31 6 0.000001335 0.000002307 0.000000976 32 1 0.000005152 -0.000005180 -0.000000831 33 1 0.000005391 0.000000859 0.000001202 34 1 -0.000001040 -0.000000938 -0.000000510 35 1 0.000000017 0.000003760 0.000001305 36 1 -0.000000120 0.000003502 0.000001177 37 1 -0.000000190 0.000000769 0.000000231 38 1 -0.000001020 -0.000001886 -0.000000807 39 1 -0.000003646 -0.000004767 -0.000002275 40 1 -0.000002855 -0.000002073 -0.000001199 41 1 -0.000001569 -0.000001516 -0.000000795 42 1 0.000000279 0.000001334 0.000000488 43 1 0.000002198 0.000003629 0.000001622 44 1 0.000003220 0.000001851 0.000001238 45 1 0.000002352 -0.000000043 0.000000370 46 1 -0.000003811 0.000001498 -0.000000175 47 1 -0.000003763 0.000004064 0.000000711 48 1 -0.000003093 0.000002949 0.000000457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006303 RMS 0.000002235 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 0.000000048 Search for a local minimum. Step number 210 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 210 DE= -2.77D-11 DEPred=-2.54D-11 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-7.65166711D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39687 0.60313 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001763 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 -0.00000 0.00000 3.27244 R2 3.23561 0.00000 -0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 -0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 -0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 0.00000 0.00000 -0.00000 0.00000 2.65388 R6 1.83695 -0.00000 -0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 -0.00000 0.00000 -0.00000 0.00000 2.54841 R8 2.53797 -0.00000 -0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 -0.00000 0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 -0.00000 -0.00000 0.00000 0.00000 2.56254 R12 2.49072 0.00000 -0.00000 -0.00000 -0.00000 2.49072 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0.00000 -0.00000 -0.00000 0.00088 D98 -3.13377 0.00000 0.00000 -0.00000 -0.00000 -3.13377 D99 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D100 0.00534 -0.00000 0.00000 0.00000 0.00000 0.00534 D101 3.13375 -0.00000 -0.00000 0.00000 -0.00000 3.13375 D102 -0.01043 -0.00000 -0.00000 0.00000 -0.00000 -0.01043 D103 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D104 3.13706 0.00000 0.00000 0.00000 0.00000 3.13706 D105 0.02911 0.00000 0.00000 0.00000 0.00000 0.02911 D106 -3.13400 0.00000 0.00000 -0.00000 0.00000 -3.13400 D107 -3.11849 -0.00000 -0.00000 0.00000 -0.00000 -3.11849 D108 0.00158 -0.00000 -0.00000 -0.00000 -0.00000 0.00158 D109 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D110 -0.00111 0.00000 -0.00000 -0.00000 -0.00000 -0.00111 D111 0.00276 -0.00000 -0.00000 -0.00000 -0.00000 0.00276 D112 -3.14010 -0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D113 -3.13831 -0.00000 -0.00000 0.00000 -0.00000 -3.13831 D114 -0.00169 -0.00000 -0.00000 0.00000 -0.00000 -0.00169 D115 0.00455 0.00000 -0.00000 -0.00000 -0.00000 0.00455 D116 3.14117 0.00000 -0.00000 -0.00000 -0.00000 3.14117 D117 -0.00481 -0.00000 -0.00000 0.00000 0.00000 -0.00481 D118 3.13355 0.00000 0.00000 -0.00000 0.00000 3.13356 D119 -3.14136 -0.00000 -0.00000 0.00000 -0.00000 -3.14136 D120 -0.00300 0.00000 0.00000 -0.00000 0.00000 -0.00300 D121 3.12212 0.00000 0.00000 -0.00000 -0.00000 3.12212 D122 0.00185 0.00000 0.00000 -0.00000 0.00000 0.00185 D123 -0.01631 0.00000 -0.00000 -0.00000 -0.00000 -0.01631 D124 -3.13658 -0.00000 0.00000 0.00000 0.00000 -3.13658 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=-3.401537D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901839 8.101476 6.704204 2 9 0 -1.704626 11.027364 3.033242 3 9 0 2.317920 9.179437 -0.077773 4 8 0 1.178727 8.316909 4.486451 5 7 0 1.080398 11.284860 4.982750 6 7 0 2.362984 11.070283 5.339874 7 7 0 2.165381 13.019805 4.214704 8 7 0 -0.479054 7.325827 6.511561 9 7 0 3.573590 4.012767 12.031494 10 6 0 2.969503 12.137807 4.858366 11 6 0 0.983835 12.443669 4.310755 12 6 0 0.046623 10.313050 5.239230 13 6 0 0.063798 9.133623 4.237088 14 6 0 -1.256565 8.316973 4.394169 15 6 0 -1.258388 7.086943 3.485870 16 6 0 -1.425893 7.893481 5.822668 17 6 0 -2.170081 7.374660 8.070930 18 6 0 -0.876431 7.028213 7.795200 19 6 0 2.818877 4.523985 11.315288 20 6 0 0.069650 6.386336 8.713029 21 6 0 -0.205998 6.278573 10.080085 22 6 0 0.689035 5.667131 10.935959 23 6 0 1.889061 5.153214 10.434085 24 6 0 2.177865 5.258788 9.070994 25 6 0 1.273035 5.869951 8.223220 26 6 0 0.190195 9.631058 2.809688 27 6 0 1.219913 9.176781 1.992223 28 6 0 1.314257 9.633877 0.690919 29 6 0 0.417202 10.536731 0.151821 30 6 0 -0.612061 11.000283 0.959347 31 6 0 -0.703515 10.541398 2.257949 32 1 0 4.029054 12.287941 4.982886 33 1 0 0.047264 12.817216 3.931548 34 1 0 1.001545 7.861363 5.326693 35 1 0 -2.084781 8.971395 4.123437 36 1 0 -2.727153 7.231294 8.980374 37 1 0 -1.121342 6.686754 10.484312 38 1 0 0.469744 5.590301 11.990843 39 1 0 3.104884 4.860980 8.684487 40 1 0 1.490029 5.946619 7.168357 41 1 0 1.939321 8.473078 2.378995 42 1 0 0.526705 10.868997 -0.869546 43 1 0 -1.338843 11.711819 0.596614 44 1 0 -0.907935 10.830799 5.206121 45 1 0 0.197118 9.919350 6.241629 46 1 0 -0.406011 6.452280 3.720477 47 1 0 -2.172327 6.512835 3.626476 48 1 0 -1.194027 7.384738 2.440863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844595 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649286 4.215698 4.782662 0.000000 5 N 5.381036 3.409289 5.619000 3.010766 0.000000 6 N 6.196255 4.676308 5.738313 3.116387 1.348558 7 N 7.487609 4.510281 5.761688 4.812958 2.185662 8 N 2.551202 5.225142 7.394475 2.798491 4.521404 9 N 9.328920 12.571105 13.225185 9.010476 10.429963 10 C 7.360146 5.139227 5.791544 4.236091 2.076466 11 C 6.299341 3.296329 5.629758 4.135094 1.343035 12 C 3.966187 2.905771 5.891892 2.415143 1.441834 13 C 3.993368 2.857066 4.868387 1.404375 2.493453 14 C 2.844226 3.065795 5.789564 2.437040 3.823111 15 C 3.753382 3.991355 5.465168 2.907491 5.033197 16 C 1.731700 4.204737 7.105281 2.957839 4.299814 17 C 1.712212 6.239968 9.476325 4.995082 5.949129 18 C 2.538591 6.273385 8.764437 4.102711 5.464256 19 C 8.172340 11.460729 12.317712 7.981816 9.425114 20 C 3.975781 7.546336 9.493911 4.777147 6.239562 21 C 4.689042 8.628726 10.861273 6.112367 7.259514 22 C 6.060376 9.844524 11.674410 6.989798 8.194677 23 C 6.749592 10.109041 11.264704 6.774061 8.244275 24 C 6.283786 9.208945 9.954448 5.600752 7.364219 25 C 4.971588 7.899446 8.997275 4.467655 6.313398 26 C 5.202648 2.364317 3.615052 2.348556 2.872233 27 C 6.351999 3.614043 2.343183 2.638607 3.661518 28 C 7.502220 4.067178 1.343407 4.019805 4.604373 29 C 7.738231 3.611850 2.346847 4.929152 4.933295 30 C 6.830047 2.344242 3.602206 4.779945 4.374149 31 C 5.527661 1.356269 4.054578 3.668434 3.340602 32 H 8.278086 6.185892 6.180699 4.913238 3.114602 33 H 6.214743 2.660761 5.870602 4.673424 2.126148 34 H 4.146275 4.754666 5.716504 0.972072 3.441634 35 H 2.843361 2.357976 6.089106 3.348225 4.013589 36 H 2.443089 7.129102 10.549789 6.052256 6.849075 37 H 4.411443 8.642891 11.384183 6.627372 7.500495 38 H 6.754415 10.701783 12.725924 8.015794 9.050650 39 H 7.106551 9.648433 9.800285 5.768625 7.685547 40 H 4.913996 7.288276 7.977651 3.592743 5.782862 41 H 6.502488 4.497862 2.584180 2.245944 3.927265 42 H 8.762178 4.498407 2.586498 5.968667 5.893122 43 H 7.264997 2.557231 4.498852 5.744075 5.027246 44 H 3.697175 2.322662 6.407236 3.345403 2.051715 45 H 3.622455 3.890768 6.706722 2.571386 2.056593 46 H 4.225119 4.805214 5.411459 2.564166 5.211196 47 H 3.539544 4.577296 6.402698 3.901768 5.932278 48 H 4.648270 3.725634 4.679556 3.268537 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844686 6.685056 0.000000 9 N 9.800605 12.008830 7.607229 0.000000 10 C 1.318834 1.356036 6.146605 10.855181 0.000000 11 C 2.201665 1.318032 5.759852 11.721636 2.082381 12 C 2.439070 3.586825 3.289174 9.913017 3.466702 13 C 3.202038 4.418095 2.955680 9.964666 4.225427 14 C 4.645020 5.818810 2.463787 10.009262 5.716110 15 C 5.693739 6.888559 3.133566 10.287189 6.728302 16 C 4.967972 6.462352 1.301272 8.865906 6.185765 17 C 6.454841 8.095330 2.300780 7.744556 7.708662 18 C 5.732431 7.613918 1.376304 6.844106 7.037341 19 C 8.875102 11.091633 6.465482 1.159261 9.984229 20 C 6.211032 8.284319 2.455643 5.378069 7.506464 21 C 7.213165 9.245017 3.729030 4.819456 8.466451 22 C 7.956904 10.070585 4.867340 3.501111 9.165551 23 C 7.822231 10.031965 5.070938 2.586498 9.002252 24 C 6.908618 9.155168 4.228778 3.502167 8.105173 25 C 6.045256 8.245295 2.849415 4.821269 7.313431 26 C 3.632385 4.166417 4.412012 11.316106 4.266782 27 C 4.012323 4.538961 5.170778 11.532294 4.476999 28 C 4.977537 4.960441 6.513289 12.857297 5.135866 29 C 5.566565 5.072356 7.180492 13.915873 5.588314 30 C 5.295736 4.731808 6.659310 13.745453 5.415156 31 C 4.379658 4.266375 5.336993 12.507551 4.775118 32 H 2.094259 2.144530 6.876224 10.879743 1.077355 33 H 3.224549 2.146541 6.090060 12.472466 3.140075 34 H 3.485809 5.403755 1.970503 8.147481 4.730769 35 H 5.066327 5.870420 3.315025 10.915242 6.009332 36 H 7.341701 8.952952 3.340348 7.705038 8.574189 37 H 7.604019 9.498320 4.074763 5.620175 8.837436 38 H 8.823261 10.887656 5.825358 3.481972 9.999543 39 H 7.091706 9.350297 4.862272 3.484480 8.222515 40 H 5.509749 7.694812 2.492164 5.633037 6.771685 41 H 3.961284 4.908529 4.923701 10.758064 4.542994 42 H 6.478375 5.758544 8.249021 14.924082 6.355007 43 H 6.050918 5.203939 7.413687 14.634338 6.075018 44 H 3.282401 3.901273 3.764696 10.637450 4.106548 45 H 2.613194 4.194676 2.693777 8.933690 3.810655 46 H 5.622787 7.070268 2.925503 9.532127 6.709255 47 H 6.653955 7.842345 3.442651 10.483807 7.719863 48 H 5.885563 6.796037 4.133430 11.228560 6.765426 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436321 1.547783 0.000000 14 C 4.696379 2.529180 1.560433 0.000000 15 C 5.865366 3.896806 2.549785 1.529047 0.000000 16 C 5.366273 2.891888 2.504235 1.499542 2.477738 17 C 7.055562 4.643968 4.773102 3.903977 4.683667 18 C 6.702918 4.263234 4.239922 3.656831 4.326623 19 C 10.730903 8.838391 8.884826 8.882448 9.191988 20 C 7.543676 5.242795 5.251826 4.913121 5.438541 21 C 8.526974 6.306719 6.508818 6.130939 6.726415 22 C 9.481651 7.379022 7.568511 7.321341 7.830207 23 C 9.563752 7.550166 7.588018 7.508990 7.869145 24 C 8.701041 6.691052 6.546012 6.559002 6.807614 25 C 7.655377 5.490848 5.291791 5.200810 5.507418 26 C 3.285399 2.527529 1.516868 2.516052 3.004686 27 C 4.012965 3.634663 2.525448 3.555498 3.569367 28 C 4.594271 4.770252 3.793312 4.696533 4.573524 29 C 4.610229 5.105790 4.333937 5.072114 5.081783 30 C 3.982736 4.384468 3.832074 4.406080 4.702689 31 C 3.267996 3.082676 2.547075 3.133268 3.707955 32 H 3.122399 4.452602 5.121444 6.637239 7.566272 33 H 1.077265 2.825045 3.696280 4.708097 5.894013 34 H 4.693611 2.632546 1.919702 2.485205 3.015900 35 H 4.637691 2.754617 2.157689 1.089726 2.154199 36 H 7.921214 5.584551 5.822974 4.937064 5.689260 37 H 8.699808 6.482673 6.813188 6.306008 7.011214 38 H 10.306148 8.250313 8.534672 8.253747 8.806869 39 H 9.006973 7.137775 6.876267 7.026589 7.142736 40 H 7.115742 4.987050 4.558889 4.567108 4.734432 41 H 4.517770 3.892140 2.721474 3.781400 3.656759 42 H 5.433606 6.152780 5.413272 6.115519 6.038223 43 H 4.441315 5.042812 4.676275 5.094425 5.453783 44 H 2.642315 1.086435 2.182589 2.664606 4.135037 45 H 3.274047 1.087406 2.157157 2.844981 4.211322 46 H 6.178741 4.173372 2.770777 2.157402 1.088295 47 H 6.753102 4.686827 3.498804 2.163998 1.088418 48 H 5.816560 4.236165 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598630 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713987 3.015914 2.496426 3.708662 1.398727 22 C 5.964503 4.393016 3.763986 2.446815 2.417087 23 C 6.305803 5.195764 4.257615 1.427237 2.791573 24 C 5.520897 4.937782 3.753298 2.446975 2.417452 25 C 4.140234 3.760637 2.478907 3.709736 1.398107 26 C 3.835227 6.192165 5.724319 10.263401 6.737373 27 C 4.829023 7.189602 6.533418 10.541572 7.367424 28 C 6.072252 8.468130 7.877779 11.884952 8.743559 29 C 6.522444 8.910949 8.509079 12.905199 9.520549 30 C 5.828073 8.133092 7.910507 12.686973 9.048361 31 C 4.498946 6.780103 6.559994 11.430306 7.715594 32 H 7.054995 8.491503 7.722540 10.091722 8.026194 33 H 5.476285 7.188360 7.020938 11.444612 8.013694 34 H 2.477796 4.222194 3.211613 7.092535 3.809384 35 H 2.117408 4.259054 4.326420 9.774868 5.691086 36 H 3.478919 1.076091 2.207046 6.598470 2.933860 37 H 4.824921 2.719831 2.721746 4.570932 2.155494 38 H 6.851602 5.051567 4.634997 2.666802 3.396735 39 H 6.157435 5.875398 4.619373 2.667673 3.397083 40 H 3.755496 4.031172 2.676362 4.581131 2.144024 41 H 4.849689 7.105761 6.273068 9.809500 6.926049 42 H 7.579714 9.970715 9.581139 13.927793 10.589093 43 H 6.472937 8.681434 8.600559 13.558818 9.809221 44 H 3.045693 4.663157 4.600433 9.538708 5.745201 45 H 2.629418 3.927521 3.453225 7.856565 4.313497 46 H 2.745255 4.784263 4.142024 8.473451 5.015594 47 H 2.699371 4.527241 4.395818 9.380057 5.560169 48 H 3.427709 5.714056 5.375584 10.150997 6.475628 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404398 1.382375 0.000000 26 C 8.015909 9.055265 9.003814 7.891231 6.680179 27 C 8.708981 9.622364 9.375601 8.147229 7.054309 28 C 10.085915 11.003945 10.739462 9.492781 8.420475 29 C 10.820846 11.835731 11.699299 10.512291 9.362626 30 C 10.278487 11.387192 11.411157 10.322174 9.090531 31 C 8.922164 10.050151 10.129323 9.089880 7.830302 32 H 8.945927 9.509465 9.230356 8.339575 7.699740 33 H 8.979004 10.029823 10.218226 9.385265 8.257449 34 H 5.153457 6.031266 5.848693 4.709237 3.525520 35 H 6.801674 8.063663 8.378198 7.512118 6.140204 36 H 2.910888 4.235712 5.266985 5.287552 4.292790 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399314 2.150517 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290057 9.091655 8.712549 7.427747 6.432354 42 H 11.895515 12.901771 12.739634 11.533218 10.403166 43 H 10.988163 12.147122 12.256039 11.217128 9.955623 44 H 6.706042 7.876853 8.209127 7.450283 6.202381 45 H 5.305800 6.352959 6.569278 5.800820 4.634861 46 H 6.365123 7.340215 7.213007 6.060435 4.840764 47 H 6.750585 7.895007 8.042822 7.080931 5.780473 48 H 7.781872 8.869203 8.853064 7.736147 6.466578 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380328 32 H 5.149626 5.149238 5.730197 6.281035 6.275897 33 H 3.380918 4.288223 4.715994 4.429876 3.545411 34 H 3.182047 3.591198 4.972927 5.854772 5.615181 35 H 2.708617 3.937672 4.875912 4.948123 4.036924 36 H 7.235133 8.258239 9.529977 9.937617 9.111299 37 H 8.323996 9.154086 10.513240 11.133275 10.468566 38 H 10.034912 10.648850 12.031292 12.830914 12.334185 39 H 8.109397 8.183255 9.480718 10.594535 10.544407 40 H 5.853431 6.107313 7.455466 8.452920 8.277083 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400768 3.862819 3.371302 2.159251 1.079847 44 H 2.896232 4.194360 5.172795 5.233393 4.260441 45 H 3.444035 4.433393 5.669204 6.124978 5.452127 46 H 3.360004 3.612948 4.718061 5.485957 5.324530 47 H 3.996495 4.612449 5.524008 5.913597 5.448413 48 H 2.664218 3.039705 3.796369 4.215547 3.950410 31 32 33 34 35 31 C 0.000000 32 H 5.733490 0.000000 33 H 2.923004 4.152120 0.000000 34 H 4.416674 5.373882 5.236179 0.000000 35 H 2.802294 7.008360 4.401452 3.493623 0.000000 36 H 7.761630 9.337875 8.024373 5.258285 5.199080 37 H 9.094279 9.389652 9.049140 5.699771 6.827044 38 H 10.982674 10.326593 10.833237 7.060554 8.936077 39 H 9.384639 8.349592 9.759158 4.970021 8.039360 40 H 7.073594 7.171840 7.730692 2.701219 5.585702 41 H 3.358152 5.069557 4.986164 3.153181 4.414158 42 H 3.376682 6.966406 5.203453 6.903964 5.945639 43 H 2.129215 6.955977 3.776900 6.532769 4.528225 44 H 2.969387 5.152375 2.546134 3.532450 2.452458 45 H 4.131318 4.677434 3.708983 2.391553 3.254600 46 H 4.352974 7.437634 6.384545 2.558643 3.053945 47 H 4.501066 8.581889 6.690656 3.844831 2.509811 48 H 3.199776 7.601570 5.768429 3.657284 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266491 0.000000 38 H 4.687849 2.450183 0.000000 39 H 6.302269 4.943056 4.290438 0.000000 40 H 4.766385 4.285162 4.942096 2.466783 0.000000 41 H 8.179011 8.846173 10.141878 7.359689 5.433493 42 H 10.992788 12.211360 13.901707 11.576823 9.474475 43 H 9.606765 11.093473 13.060337 11.493232 9.188463 44 H 5.523674 6.714012 8.682930 7.990024 5.784100 45 H 4.824700 5.494395 7.201975 6.325328 4.279373 46 H 5.801817 6.805596 8.361155 6.284904 3.967182 47 H 5.430307 6.940081 8.820104 7.494068 5.126243 48 H 6.718574 8.074004 9.858512 7.989546 5.623304 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517984 0.000000 44 H 4.653854 6.242866 4.712688 0.000000 45 H 4.477379 7.181870 6.118685 1.767529 0.000000 46 H 3.373986 6.437830 6.188008 4.650859 4.329035 47 H 4.722755 6.817268 6.074882 4.768519 4.904859 48 H 3.317557 5.104879 4.705938 4.427622 4.775497 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390043 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4044358622 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3645907148 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000030 0.000001 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2730. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3556 3308. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2730. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1270 224. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000033 0.000004334 0.000001473 2 9 0.000002353 0.000003551 0.000001660 3 9 -0.000001803 -0.000001411 -0.000000767 4 8 -0.000000742 -0.000000950 -0.000000524 5 7 0.000003649 -0.000000939 0.000000298 6 7 0.000003767 -0.000002893 -0.000000352 7 7 0.000005730 -0.000002379 0.000000276 8 7 -0.000001105 0.000000858 0.000000186 9 7 -0.000003229 -0.000006329 -0.000002702 10 6 0.000004880 -0.000003630 -0.000000336 11 6 0.000005103 -0.000000453 0.000000618 12 6 0.000002334 0.000000417 0.000000578 13 6 0.000000348 0.000000628 0.000000348 14 6 -0.000000831 0.000002512 0.000000719 15 6 -0.000003010 0.000002785 0.000000409 16 6 -0.000000850 0.000002480 0.000000630 17 6 -0.000000353 0.000002891 0.000000890 18 6 -0.000001007 0.000001152 0.000000283 19 6 -0.000002940 -0.000004993 -0.000002304 20 6 -0.000001474 -0.000000439 -0.000000432 21 6 -0.000000945 -0.000000406 -0.000000334 22 6 -0.000001382 -0.000001903 -0.000000914 23 6 -0.000002390 -0.000003496 -0.000001611 24 6 -0.000002917 -0.000003568 -0.000001692 25 6 -0.000002477 -0.000002049 -0.000001095 26 6 0.000000305 0.000000863 0.000000403 27 6 -0.000000706 -0.000000396 -0.000000329 28 6 -0.000000741 -0.000000178 -0.000000198 29 6 0.000000310 0.000001203 0.000000493 30 6 0.000001401 0.000002498 0.000001015 31 6 0.000001293 0.000002355 0.000001017 32 1 0.000005140 -0.000005166 -0.000000852 33 1 0.000005409 0.000000771 0.000001266 34 1 -0.000001013 -0.000000924 -0.000000494 35 1 -0.000000039 0.000003829 0.000001292 36 1 -0.000000134 0.000003477 0.000001139 37 1 -0.000000169 0.000000811 0.000000249 38 1 -0.000001007 -0.000001845 -0.000000818 39 1 -0.000003680 -0.000004796 -0.000002286 40 1 -0.000002853 -0.000002101 -0.000001237 41 1 -0.000001574 -0.000001517 -0.000000780 42 1 0.000000264 0.000001335 0.000000527 43 1 0.000002188 0.000003634 0.000001638 44 1 0.000003154 0.000001879 0.000001195 45 1 0.000002395 -0.000000024 0.000000455 46 1 -0.000003805 0.000001504 -0.000000161 47 1 -0.000003773 0.000004055 0.000000714 48 1 -0.000003105 0.000002963 0.000000449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006329 RMS 0.000002236 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 0.000000029 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= -9.09D-13 DEPred=-3.40D-11 R= 2.67D-02 Trust test= 2.67D-02 RLast= 8.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-1.15362750D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052725D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001558 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 -0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 -0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 -0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 -0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 -0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 -0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 -0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 -0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 -0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 -0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 -0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 -0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 -0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 -0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 -0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85595 0.00000 0.00000 0.00000 0.00000 1.85595 A3 1.91577 -0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12652 0.00000 0.00000 0.00000 0.00000 2.12652 A5 2.23828 -0.00000 0.00000 -0.00000 -0.00000 2.23828 A6 1.78433 -0.00000 0.00000 -0.00000 -0.00000 1.78433 A7 1.78512 0.00000 0.00000 0.00000 0.00000 1.78512 A8 1.95843 -0.00000 0.00000 -0.00000 -0.00000 1.95843 A9 2.01205 0.00000 0.00000 -0.00000 -0.00000 2.01205 A10 2.12104 -0.00000 0.00000 0.00000 0.00000 2.12104 A11 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A12 1.92748 -0.00000 0.00000 -0.00000 -0.00000 1.92748 A13 2.13866 -0.00000 0.00000 -0.00000 -0.00000 2.13866 A14 2.21698 0.00000 0.00000 0.00000 0.00000 2.21698 A15 1.97194 -0.00000 0.00000 0.00000 0.00000 1.97194 A16 1.87898 -0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.88470 0.00000 0.00000 0.00000 0.00000 1.88470 A18 1.93174 0.00000 0.00000 -0.00000 -0.00000 1.93174 A19 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A20 1.89888 0.00000 0.00000 -0.00000 -0.00000 1.89888 A21 1.91452 0.00000 0.00000 0.00000 0.00000 1.91452 A22 1.92787 0.00000 0.00000 0.00000 0.00000 1.92787 A23 1.86674 -0.00000 0.00000 0.00000 0.00000 1.86674 A24 1.90099 -0.00000 0.00000 -0.00000 -0.00000 1.90099 A25 1.93940 0.00000 0.00000 -0.00000 -0.00000 1.93940 A26 1.91438 0.00000 0.00000 0.00000 0.00000 1.91438 A27 1.94144 0.00000 0.00000 -0.00000 -0.00000 1.94144 A28 1.91691 -0.00000 0.00000 -0.00000 -0.00000 1.91691 A29 1.87947 -0.00000 0.00000 -0.00000 -0.00000 1.87947 A30 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A31 1.91199 0.00000 0.00000 0.00000 0.00000 1.91199 A32 1.89700 -0.00000 0.00000 -0.00000 -0.00000 1.89700 A33 1.91786 -0.00000 0.00000 0.00000 0.00000 1.91786 A34 1.92685 -0.00000 0.00000 0.00000 0.00000 1.92685 A35 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A36 1.89886 0.00000 0.00000 -0.00000 -0.00000 1.89886 A37 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A38 1.89439 0.00000 0.00000 -0.00000 -0.00000 1.89439 A39 1.98566 -0.00000 0.00000 0.00000 0.00000 1.98566 A40 2.14989 -0.00000 0.00000 -0.00000 -0.00000 2.14989 A41 2.14761 0.00000 0.00000 0.00000 0.00000 2.14761 A42 1.92937 0.00000 0.00000 -0.00000 -0.00000 1.92937 A43 2.10588 -0.00000 0.00000 0.00000 0.00000 2.10589 A44 2.24780 -0.00000 0.00000 -0.00000 -0.00000 2.24779 A45 1.98937 -0.00000 0.00000 0.00000 0.00000 1.98937 A46 2.08545 -0.00000 0.00000 -0.00000 -0.00000 2.08545 A47 2.20833 0.00000 0.00000 -0.00000 -0.00000 2.20833 A48 2.11579 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A49 2.09186 0.00000 0.00000 -0.00000 -0.00000 2.09186 A50 2.07553 -0.00000 0.00000 0.00000 0.00000 2.07553 A51 2.10838 -0.00000 0.00000 -0.00000 -0.00000 2.10838 A52 2.09833 0.00000 0.00000 -0.00000 -0.00000 2.09833 A53 2.07639 -0.00000 0.00000 0.00000 0.00000 2.07639 A54 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A55 2.10031 -0.00000 0.00000 0.00000 0.00000 2.10031 A56 2.09266 0.00000 0.00000 0.00000 0.00000 2.09266 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09549 -0.00000 0.00000 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0.00000 0.00000 -0.00300 D121 3.12212 0.00000 0.00000 0.00000 0.00000 3.12212 D122 0.00185 -0.00000 0.00000 -0.00000 -0.00000 0.00185 D123 -0.01631 0.00000 0.00000 0.00000 0.00000 -0.01631 D124 -3.13658 -0.00000 0.00000 -0.00000 -0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.292988D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901839 8.101471 6.704199 2 9 0 -1.704623 11.027362 3.033247 3 9 0 2.317926 9.179447 -0.077771 4 8 0 1.178729 8.316902 4.486448 5 7 0 1.080395 11.284858 4.982749 6 7 0 2.362987 11.070281 5.339852 7 7 0 2.165361 13.019816 4.214708 8 7 0 -0.479053 7.325822 6.511559 9 7 0 3.573586 4.012770 12.031499 10 6 0 2.969496 12.137813 4.858349 11 6 0 0.983818 12.443676 4.310770 12 6 0 0.046626 10.313043 5.239233 13 6 0 0.063801 9.133618 4.237088 14 6 0 -1.256563 8.316968 4.394166 15 6 0 -1.258385 7.086940 3.485866 16 6 0 -1.425892 7.893476 5.822665 17 6 0 -2.170082 7.374657 8.070926 18 6 0 -0.876431 7.028210 7.795198 19 6 0 2.818874 4.523986 11.315292 20 6 0 0.069649 6.386335 8.713029 21 6 0 -0.205989 6.278595 10.080089 22 6 0 0.689043 5.667154 10.935964 23 6 0 1.889058 5.153215 10.434088 24 6 0 2.177853 5.258765 9.070993 25 6 0 1.273024 5.869928 8.223217 26 6 0 0.190199 9.631057 2.809689 27 6 0 1.219918 9.176783 1.992223 28 6 0 1.314262 9.633884 0.690921 29 6 0 0.417208 10.536740 0.151826 30 6 0 -0.612056 11.000289 0.959353 31 6 0 -0.703511 10.541400 2.257953 32 1 0 4.029048 12.287949 4.982855 33 1 0 0.047241 12.817223 3.931580 34 1 0 1.001548 7.861355 5.326690 35 1 0 -2.084777 8.971391 4.123434 36 1 0 -2.727154 7.231291 8.980370 37 1 0 -1.121324 6.686795 10.484316 38 1 0 0.469760 5.590343 11.990851 39 1 0 3.104863 4.860939 8.684484 40 1 0 1.490010 5.946578 7.168351 41 1 0 1.939325 8.473079 2.378993 42 1 0 0.526711 10.869010 -0.869539 43 1 0 -1.338837 11.711827 0.596622 44 1 0 -0.907935 10.830787 5.206129 45 1 0 0.197128 9.919341 6.241630 46 1 0 -0.406008 6.452276 3.720473 47 1 0 -2.172324 6.512831 3.626470 48 1 0 -1.194023 7.384736 2.440859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844590 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649287 4.215697 4.782661 0.000000 5 N 5.381034 3.409280 5.618995 3.010772 0.000000 6 N 6.196262 4.676294 5.738286 3.116386 1.348558 7 N 7.487603 4.510266 5.761692 4.812971 2.185662 8 N 2.551202 5.225139 7.394477 2.798492 4.521405 9 N 9.328919 12.571099 13.225191 9.010477 10.429964 10 C 7.360149 5.139211 5.791525 4.236097 2.076466 11 C 6.299332 3.296320 5.629772 4.135108 1.343035 12 C 3.966185 2.905770 5.891891 2.415144 1.441834 13 C 3.993367 2.857066 4.868387 1.404375 2.493453 14 C 2.844226 3.065794 5.789566 2.437040 3.823110 15 C 3.753383 3.991356 5.465172 2.907490 5.033197 16 C 1.731700 4.204734 7.105283 2.957840 4.299815 17 C 1.712212 6.239962 9.476326 4.995082 5.949127 18 C 2.538591 6.273380 8.764439 4.102711 5.464255 19 C 8.172339 11.460724 12.317717 7.981817 9.425115 20 C 3.975781 7.546330 9.493914 4.777147 6.239561 21 C 4.689042 8.628712 10.861271 6.112361 7.259498 22 C 6.060376 9.844511 11.674409 6.989793 8.194664 23 C 6.749591 10.109035 11.264709 6.774061 8.244276 24 C 6.283786 9.208947 9.954459 5.600759 7.364234 25 C 4.971587 7.899449 8.997285 4.467664 6.313415 26 C 5.202647 2.364317 3.615052 2.348555 2.872228 27 C 6.351999 3.614044 2.343183 2.638607 3.661515 28 C 7.502220 4.067178 1.343407 4.019805 4.604367 29 C 7.738229 3.611850 2.346847 4.929152 4.933286 30 C 6.830045 2.344243 3.602206 4.779945 4.374139 31 C 5.527658 1.356269 4.054578 3.668433 3.340593 32 H 8.278092 6.185874 6.180668 4.913242 3.114602 33 H 6.214725 2.660758 5.870633 4.673439 2.126148 34 H 4.146277 4.754665 5.716505 0.972072 3.441640 35 H 2.843360 2.357975 6.089106 3.348225 4.013586 36 H 2.443089 7.129096 10.549791 6.052257 6.849074 37 H 4.411443 8.642870 11.384176 6.627362 7.500466 38 H 6.754415 10.701765 12.725919 8.015786 9.050628 39 H 7.106549 9.648441 9.800301 5.768638 7.685574 40 H 4.913994 7.288287 7.977667 3.592762 5.782895 41 H 6.502489 4.497863 2.584180 2.245944 3.927265 42 H 8.762177 4.498407 2.586498 5.968667 5.893112 43 H 7.264994 2.557231 4.498852 5.744075 5.027235 44 H 3.697166 2.322664 6.407238 3.345403 2.051715 45 H 3.622460 3.890769 6.706718 2.571384 2.056594 46 H 4.225120 4.805215 5.411464 2.564165 5.211198 47 H 3.539546 4.577297 6.402702 3.901768 5.932277 48 H 4.648270 3.725636 4.679559 3.268535 5.181229 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844694 6.685059 0.000000 9 N 9.800620 12.008838 7.607229 0.000000 10 C 1.318834 1.356036 6.146613 10.855199 0.000000 11 C 2.201665 1.318032 5.759852 11.721635 2.082381 12 C 2.439070 3.586825 3.289170 9.913010 3.466703 13 C 3.202032 4.418099 2.955678 9.964664 4.225425 14 C 4.645018 5.818810 2.463787 10.009262 5.716108 15 C 5.693735 6.888561 3.133568 10.287192 6.728300 16 C 4.967978 6.462352 1.301272 8.865905 6.185769 17 C 6.454852 8.095326 2.300780 7.744555 7.708669 18 C 5.732442 7.613918 1.376304 6.844106 7.037349 19 C 8.875116 11.091640 6.465482 1.159261 9.984246 20 C 6.211045 8.284321 2.455643 5.378069 7.506476 21 C 7.213164 9.245001 3.729028 4.819456 8.466446 22 C 7.956905 10.070572 4.867338 3.501111 9.165550 23 C 7.822245 10.031971 5.070937 2.586498 9.002268 24 C 6.908647 9.155193 4.228779 3.502167 8.105207 25 C 6.045286 8.245321 2.849416 4.821269 7.313463 26 C 3.632368 4.166417 4.412011 11.316105 4.266770 27 C 4.012301 4.538966 5.170779 11.532296 4.476986 28 C 4.977511 4.960442 6.513290 12.857300 5.135846 29 C 5.566537 5.072348 7.180493 13.915874 5.588288 30 C 5.295711 4.731794 6.659309 13.745452 5.415131 31 C 4.379638 4.266365 5.336992 12.507548 4.775099 32 H 2.094259 2.144530 6.876235 10.879771 1.077355 33 H 3.224549 2.146541 6.090054 12.472458 3.140075 34 H 3.485814 5.403766 1.970504 8.147481 4.730778 35 H 5.066323 5.870414 3.315025 10.915241 6.009327 36 H 7.341714 8.952947 3.340348 7.705036 8.574197 37 H 7.604005 9.498286 4.074760 5.620175 8.837416 38 H 8.823254 10.887631 5.825356 3.481971 9.999531 39 H 7.091746 9.350339 4.862274 3.484480 8.222562 40 H 5.509794 7.694855 2.492167 5.633038 6.771734 41 H 3.961267 4.908540 4.923703 10.758069 4.542987 42 H 6.478346 5.758534 8.249022 14.924084 6.354979 43 H 6.050893 5.203921 7.413686 14.634336 6.074990 44 H 3.282403 3.901270 3.764687 10.637437 4.106548 45 H 2.613200 4.194675 2.693774 8.933680 3.810658 46 H 5.622784 7.070276 2.925506 9.532131 6.709257 47 H 6.653952 7.842346 3.442653 10.483812 7.719862 48 H 5.885553 6.796039 4.133432 11.228563 6.765419 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436327 1.547783 0.000000 14 C 4.696379 2.529180 1.560433 0.000000 15 C 5.865370 3.896805 2.549785 1.529047 0.000000 16 C 5.366270 2.891886 2.504235 1.499542 2.477739 17 C 7.055552 4.643963 4.773101 3.903977 4.683669 18 C 6.702913 4.263228 4.239920 3.656831 4.326625 19 C 10.730901 8.838383 8.884824 8.882448 9.191990 20 C 7.543671 5.242788 5.251823 4.913121 5.438544 21 C 8.526951 6.306700 6.508809 6.130936 6.726421 22 C 9.481631 7.379005 7.568503 7.321339 7.830212 23 C 9.563750 7.550159 7.588016 7.508989 7.869148 24 C 8.701056 6.691056 6.546017 6.559004 6.807614 25 C 7.655393 5.490854 5.291797 5.200812 5.507417 26 C 3.285407 2.527528 1.516868 2.516052 3.004687 27 C 4.012978 3.634662 2.525448 3.555498 3.569370 28 C 4.594282 4.770251 3.793312 4.696534 4.573528 29 C 4.610234 5.105789 4.333937 5.072114 5.081787 30 C 3.982735 4.384466 3.832074 4.406080 4.702692 31 C 3.267995 3.082674 2.547075 3.133268 3.707958 32 H 3.122399 4.452602 5.121441 6.637238 7.566269 33 H 1.077265 2.825045 3.696290 4.708098 5.894020 34 H 4.693621 2.632546 1.919702 2.485206 3.015900 35 H 4.637687 2.754618 2.157690 1.089726 2.154199 36 H 7.921202 5.584547 5.822972 4.937064 5.689262 37 H 8.699769 6.482645 6.813173 6.306004 7.011221 38 H 10.306118 8.250289 8.534661 8.253744 8.806876 39 H 9.007003 7.137787 6.876276 7.026593 7.142734 40 H 7.115777 4.987070 4.558903 4.567112 4.734427 41 H 4.517786 3.892139 2.721474 3.781401 3.656761 42 H 5.433610 6.152778 5.413272 6.115520 6.038227 43 H 4.441309 5.042810 4.676275 5.094425 5.453786 44 H 2.642311 1.086435 2.182589 2.664603 4.135035 45 H 3.274045 1.087406 2.157157 2.844984 4.211324 46 H 6.178749 4.173372 2.770777 2.157402 1.088295 47 H 6.753105 4.686827 3.498804 2.163998 1.088418 48 H 5.816566 4.236165 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598629 5.684846 0.000000 20 C 3.586408 2.530903 1.466113 4.218809 0.000000 21 C 4.713985 3.015915 2.496426 3.708662 1.398726 22 C 5.964502 4.393017 3.763986 2.446815 2.417086 23 C 6.305803 5.195763 4.257615 1.427237 2.791573 24 C 5.520898 4.937780 3.753298 2.446975 2.417452 25 C 4.140235 3.760636 2.478907 3.709736 1.398107 26 C 3.835226 6.192163 5.724317 10.263400 6.737371 27 C 4.829024 7.189603 6.533419 10.541574 7.367425 28 C 6.072253 8.468131 7.877780 11.884955 8.743561 29 C 6.522444 8.910948 8.509078 12.905200 9.520549 30 C 5.828072 8.133089 7.910505 12.686972 9.048359 31 C 4.498945 6.780100 6.559991 11.430304 7.715591 32 H 7.055001 8.491515 7.722554 10.091748 8.026212 33 H 5.476277 7.188341 7.020925 11.444603 8.013681 34 H 2.477799 4.222196 3.211614 7.092535 3.809385 35 H 2.117408 4.259053 4.326419 9.774867 5.691085 36 H 3.478919 1.076091 2.207045 6.598468 2.933859 37 H 4.824918 2.719834 2.721745 4.570932 2.155494 38 H 6.851601 5.051569 4.634997 2.666802 3.396735 39 H 6.157437 5.875396 4.619373 2.667673 3.397083 40 H 3.755498 4.031169 2.676361 4.581131 2.144024 41 H 4.849691 7.105763 6.273070 9.809504 6.926052 42 H 7.579714 9.970714 9.581139 13.927794 10.589094 43 H 6.472936 8.681430 8.600556 13.558816 9.809218 44 H 3.045685 4.663145 4.600420 9.538695 5.745187 45 H 2.629421 3.927521 3.453222 7.856555 4.313490 46 H 2.745256 4.784265 4.142027 8.473455 5.015597 47 H 2.699372 4.527244 4.395821 9.380061 5.560173 48 H 3.427709 5.714058 5.375586 10.151000 6.475631 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015901 9.055258 9.003813 7.891237 6.680186 27 C 8.708976 9.622360 9.375603 8.147238 7.054318 28 C 10.085910 11.003942 10.739464 9.492789 8.420483 29 C 10.820839 11.835725 11.699299 10.512299 9.362634 30 C 10.278478 11.387184 11.411155 10.322180 9.090537 31 C 8.922154 10.050141 10.129320 9.089884 7.830307 32 H 8.945929 9.509472 9.230380 8.339617 7.699779 33 H 8.978972 10.029795 10.218215 9.385274 8.257458 34 H 5.153452 6.031262 5.848693 4.709243 3.525528 35 H 6.801671 8.063660 8.378197 7.512120 6.140205 36 H 2.910890 4.235713 5.266983 5.287548 4.292787 37 H 1.080678 2.126283 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862539 3.399314 2.150516 1.080279 2.141602 40 H 3.385980 3.861934 3.384332 2.136881 1.079676 41 H 8.290054 9.091654 8.712553 7.427757 6.432364 42 H 11.895508 12.901766 12.739635 11.533226 10.403174 43 H 10.988152 12.147112 12.256036 11.217133 9.955629 44 H 6.706017 7.876830 8.209114 7.450281 6.202381 45 H 5.305780 6.352940 6.569269 5.800822 4.634867 46 H 6.365130 7.340222 7.213010 6.060435 4.840763 47 H 6.750595 7.895017 8.042826 7.080929 5.780470 48 H 7.781876 8.869207 8.853067 7.736148 6.466578 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380329 32 H 5.149610 5.149218 5.730167 6.281000 6.275865 33 H 3.380937 4.288249 4.716022 4.429900 3.545428 34 H 3.182047 3.591199 4.972927 5.854772 5.615181 35 H 2.708616 3.937671 4.875911 4.948122 4.036923 36 H 7.235132 8.258240 9.529977 9.937615 9.111296 37 H 8.323982 9.154076 10.513230 11.133261 10.468549 38 H 10.034901 10.648842 12.031285 12.830904 12.334172 39 H 8.109408 8.183269 9.480733 10.594549 10.544418 40 H 5.853445 6.107330 7.455482 8.452935 8.277097 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371301 2.159251 1.079847 44 H 2.896234 4.194362 5.172798 5.233396 4.260444 45 H 3.444034 4.433390 5.669201 6.124975 5.452126 46 H 3.360006 3.612952 4.718066 5.485961 5.324534 47 H 3.996496 4.612451 5.524012 5.913600 5.448415 48 H 2.664220 3.039707 3.796373 4.215551 3.950414 31 32 33 34 35 31 C 0.000000 32 H 5.733466 0.000000 33 H 2.923017 4.152120 0.000000 34 H 4.416674 5.373891 5.236188 0.000000 35 H 2.802293 7.008354 4.401448 3.493624 0.000000 36 H 7.761627 9.337890 8.024350 5.258287 5.199080 37 H 9.094262 9.389639 9.049091 5.699762 6.827038 38 H 10.982660 10.326589 10.833197 7.060547 8.936073 39 H 9.384649 8.349649 9.759181 4.970031 8.039363 40 H 7.073608 7.171895 7.730720 2.701237 5.585706 41 H 3.358152 5.069543 4.986191 3.153181 4.414158 42 H 3.376682 6.966367 5.203477 6.903964 5.945638 43 H 2.129215 6.955943 3.776911 6.532769 4.528224 44 H 2.969389 5.152375 2.546127 3.532447 2.452456 45 H 4.131318 4.677438 3.708978 2.391550 3.254605 46 H 4.352977 7.437635 6.384556 2.558643 3.053945 47 H 4.501068 8.581887 6.690659 3.844832 2.509811 48 H 3.199779 7.601560 5.768441 3.657283 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266499 0.000000 38 H 4.687852 2.450184 0.000000 39 H 6.302265 4.943056 4.290438 0.000000 40 H 4.766380 4.285162 4.942096 2.466784 0.000000 41 H 8.179013 8.846166 10.141873 7.359704 5.433511 42 H 10.992787 12.211347 13.901698 11.576837 9.474490 43 H 9.606761 11.093455 13.060322 11.493243 9.188475 44 H 5.523661 6.713976 8.682900 7.990030 5.784112 45 H 4.824701 5.494366 7.201950 6.325337 4.279393 46 H 5.801819 6.805605 8.361163 6.284901 3.967175 47 H 5.430310 6.940095 8.820117 7.494062 5.126232 48 H 6.718575 8.074009 9.858517 7.989545 5.623301 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653856 6.242869 4.712691 0.000000 45 H 4.477375 7.181868 6.118685 1.767529 0.000000 46 H 3.373989 6.437835 6.188011 4.650856 4.329035 47 H 4.722757 6.817271 6.074885 4.768516 4.904862 48 H 3.317558 5.104883 4.705943 4.427622 4.775499 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390045 0.0703934 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4047156752 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3648705216 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000022 0.000001 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1507. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3556 3308. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1861. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2369 627. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000004 0.000004319 0.000001495 2 9 0.000002433 0.000003511 0.000001605 3 9 -0.000001726 -0.000001448 -0.000000833 4 8 -0.000000715 -0.000001004 -0.000000436 5 7 0.000003605 -0.000000936 0.000000379 6 7 0.000003490 -0.000002805 -0.000000239 7 7 0.000005834 -0.000002221 0.000000271 8 7 -0.000001271 0.000000965 -0.000000044 9 7 -0.000003214 -0.000006341 -0.000002697 10 6 0.000004894 -0.000003630 -0.000000453 11 6 0.000005094 -0.000000894 0.000000617 12 6 0.000002552 0.000000515 0.000000637 13 6 0.000000080 0.000000819 0.000000247 14 6 -0.000000745 0.000002594 0.000000700 15 6 -0.000003068 0.000002779 0.000000404 16 6 -0.000000631 0.000002376 0.000000765 17 6 -0.000000409 0.000002955 0.000000962 18 6 -0.000001010 0.000001122 0.000000200 19 6 -0.000003075 -0.000004895 -0.000002432 20 6 -0.000001493 -0.000000451 -0.000000453 21 6 -0.000000949 -0.000000429 -0.000000196 22 6 -0.000001328 -0.000001975 -0.000000942 23 6 -0.000002304 -0.000003558 -0.000001527 24 6 -0.000002938 -0.000003539 -0.000001600 25 6 -0.000002343 -0.000002081 -0.000001153 26 6 0.000000320 0.000000860 0.000000317 27 6 -0.000000810 -0.000000396 -0.000000164 28 6 -0.000000755 -0.000000160 -0.000000237 29 6 0.000000299 0.000001232 0.000000461 30 6 0.000001290 0.000002501 0.000001205 31 6 0.000001358 0.000002291 0.000000976 32 1 0.000005174 -0.000005159 -0.000000821 33 1 0.000005434 0.000000865 0.000001224 34 1 -0.000001028 -0.000000916 -0.000000505 35 1 0.000000017 0.000003767 0.000001304 36 1 -0.000000141 0.000003477 0.000001193 37 1 -0.000000207 0.000000780 0.000000237 38 1 -0.000001039 -0.000001866 -0.000000847 39 1 -0.000003684 -0.000004749 -0.000002293 40 1 -0.000002848 -0.000002065 -0.000001222 41 1 -0.000001574 -0.000001504 -0.000000789 42 1 0.000000277 0.000001337 0.000000485 43 1 0.000002188 0.000003634 0.000001623 44 1 0.000003240 0.000001832 0.000001203 45 1 0.000002373 -0.000000006 0.000000386 46 1 -0.000003801 0.000001503 -0.000000169 47 1 -0.000003755 0.000004063 0.000000708 48 1 -0.000003088 0.000002934 0.000000450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006341 RMS 0.000002235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000051 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= 1.27D-11 DEPred=-5.29D-12 R=-2.41D+00 Trust test=-2.41D+00 RLast= 5.91D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-5.52909558D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052726D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003640 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65389 R6 1.83695 -0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 -0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 -0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05306 R20 2.05490 -0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 -0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 -0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 -0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 -0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 -0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 -0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 -0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85595 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.781536D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901839 8.101485 6.704212 2 9 0 -1.704631 11.027366 3.033233 3 9 0 2.317914 9.179421 -0.077772 4 8 0 1.178725 8.316921 4.486456 5 7 0 1.080400 11.284866 4.982749 6 7 0 2.362980 11.070292 5.339899 7 7 0 2.165402 13.019794 4.214690 8 7 0 -0.479054 7.325836 6.511567 9 7 0 3.573593 4.012754 12.031483 10 6 0 2.969511 12.137806 4.858382 11 6 0 0.983853 12.443664 4.310731 12 6 0 0.046619 10.313063 5.239228 13 6 0 0.063794 9.133632 4.237091 14 6 0 -1.256567 8.316982 4.394175 15 6 0 -1.258390 7.086949 3.485879 16 6 0 -1.425893 7.893491 5.822675 17 6 0 -2.170081 7.374665 8.070935 18 6 0 -0.876431 7.028218 7.795205 19 6 0 2.818879 4.523975 11.315280 20 6 0 0.069650 6.386337 8.713031 21 6 0 -0.206010 6.278541 10.080082 22 6 0 0.689023 5.667095 10.935952 23 6 0 1.889063 5.153208 10.434081 24 6 0 2.177880 5.258815 9.070995 25 6 0 1.273049 5.869981 8.223224 26 6 0 0.190192 9.631059 2.809688 27 6 0 1.219909 9.176778 1.992224 28 6 0 1.314251 9.633866 0.690918 29 6 0 0.417196 10.536716 0.151815 30 6 0 -0.612067 11.000273 0.959338 31 6 0 -0.703520 10.541396 2.257943 32 1 0 4.029060 12.287938 4.982918 33 1 0 0.047290 12.817208 3.931502 34 1 0 1.001542 7.861375 5.326699 35 1 0 -2.084784 8.971401 4.123442 36 1 0 -2.727153 7.231298 8.980379 37 1 0 -1.121366 6.686696 10.484308 38 1 0 0.469721 5.590239 11.990832 39 1 0 3.104909 4.861030 8.684490 40 1 0 1.490054 5.946674 7.168365 41 1 0 1.939317 8.473078 2.379001 42 1 0 0.526698 10.868976 -0.869554 43 1 0 -1.338849 11.711806 0.596602 44 1 0 -0.907937 10.830816 5.206111 45 1 0 0.197108 9.919367 6.241628 46 1 0 -0.406010 6.452288 3.720487 47 1 0 -2.172327 6.512839 3.626489 48 1 0 -1.194031 7.384740 2.440870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844602 0.000000 3 F 8.625721 5.410557 0.000000 4 O 4.649285 4.215698 4.782660 0.000000 5 N 5.381039 3.409298 5.619005 3.010760 0.000000 6 N 6.196248 4.676324 5.738344 3.116389 1.348558 7 N 7.487617 4.510295 5.761680 4.812942 2.185662 8 N 2.551202 5.225147 7.394470 2.798491 4.521404 9 N 9.328920 12.571114 13.225174 9.010476 10.429970 10 C 7.360144 5.139245 5.791566 4.236084 2.076466 11 C 6.299354 3.296338 5.629739 4.135077 1.343035 12 C 3.966190 2.905773 5.891894 2.415142 1.441834 13 C 3.993369 2.857066 4.868387 1.404376 2.493452 14 C 2.844227 3.065796 5.789562 2.437040 3.823111 15 C 3.753382 3.991354 5.465162 2.907493 5.033197 16 C 1.731700 4.204741 7.105278 2.957838 4.299814 17 C 1.712212 6.239977 9.476322 4.995081 5.949134 18 C 2.538591 6.273393 8.764432 4.102711 5.464261 19 C 8.172340 11.460738 12.317702 7.981815 9.425121 20 C 3.975781 7.546345 9.493905 4.777147 6.239568 21 C 4.689042 8.628747 10.861275 6.112375 7.259542 22 C 6.060377 9.844544 11.674410 6.989806 8.194703 23 C 6.749593 10.109051 11.264695 6.774061 8.244282 24 C 6.283787 9.208943 9.954431 5.600743 7.364205 25 C 4.971589 7.899443 8.997259 4.467644 6.313380 26 C 5.202650 2.364317 3.615052 2.348555 2.872237 27 C 6.351998 3.614043 2.343183 2.638606 3.661521 28 C 7.502220 4.067178 1.343407 4.019804 4.604379 29 C 7.738233 3.611850 2.346847 4.929151 4.933304 30 C 6.830051 2.344242 3.602206 4.779945 4.374160 31 C 5.527665 1.356269 4.054578 3.668433 3.340611 32 H 8.278079 6.185913 6.180735 4.913233 3.114602 33 H 6.214766 2.660761 5.870563 4.673404 2.126149 34 H 4.146272 4.754666 5.716501 0.972072 3.441630 35 H 2.843362 2.357978 6.089106 3.348225 4.013592 36 H 2.443088 7.129111 10.549786 6.052256 6.849082 37 H 4.411444 8.642923 11.384193 6.627388 7.500540 38 H 6.754415 10.701809 12.725928 8.015805 9.050687 39 H 7.106551 9.648423 9.800260 5.768609 7.685518 40 H 4.913997 7.288261 7.977625 3.592719 5.782822 41 H 6.502486 4.497862 2.584180 2.245942 3.927263 42 H 8.762180 4.498407 2.586498 5.968666 5.893132 43 H 7.265002 2.557230 4.498852 5.744074 5.027259 44 H 3.697188 2.322660 6.407234 3.345404 2.051716 45 H 3.622451 3.890767 6.706725 2.571388 2.056592 46 H 4.225119 4.805212 5.411449 2.564166 5.211193 47 H 3.539542 4.577297 6.402693 3.901769 5.932278 48 H 4.648269 3.725632 4.679551 3.268540 5.181233 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844678 6.685054 0.000000 9 N 9.800598 12.008831 7.607229 0.000000 10 C 1.318834 1.356036 6.146598 10.855172 0.000000 11 C 2.201665 1.318032 5.759855 11.721647 2.082380 12 C 2.439069 3.586825 3.289180 9.913030 3.466702 13 C 3.202045 4.418089 2.955681 9.964669 4.225429 14 C 4.645023 5.818809 2.463787 10.009260 5.716111 15 C 5.693745 6.888554 3.133563 10.287180 6.728303 16 C 4.967967 6.462352 1.301272 8.865905 6.185761 17 C 6.454833 8.095340 2.300780 7.744557 7.708659 18 C 5.732423 7.613922 1.376304 6.844106 7.037335 19 C 8.875093 11.091634 6.465481 1.159261 9.984220 20 C 6.211024 8.284323 2.455643 5.378069 7.506458 21 C 7.213177 9.245048 3.729032 4.819456 8.466468 22 C 7.956914 10.070613 4.867341 3.501110 9.165565 23 C 7.822223 10.031967 5.070938 2.586497 9.002244 24 C 6.908589 9.155143 4.228776 3.502166 8.105141 25 C 6.045225 8.245269 2.849412 4.821269 7.313397 26 C 3.632406 4.166415 4.412012 11.316107 4.266795 27 C 4.012348 4.538952 5.170775 11.532289 4.477013 28 C 4.977568 4.960437 6.513286 12.857291 5.135889 29 C 5.566597 5.072362 7.180491 13.915870 5.588342 30 C 5.295765 4.731819 6.659310 13.745456 5.415184 31 C 4.379681 4.266383 5.336995 12.507555 4.775139 32 H 2.094258 2.144530 6.876213 10.879724 1.077355 33 H 3.224549 2.146540 6.090068 12.472486 3.140075 34 H 3.485806 5.403742 1.970501 8.147482 4.730760 35 H 5.066332 5.870425 3.315025 10.915242 6.009338 36 H 7.341691 8.952965 3.340348 7.705041 8.574186 37 H 7.604047 9.498373 4.074769 5.620174 8.837472 38 H 8.823283 10.887700 5.825360 3.481972 9.999571 39 H 7.091662 9.350252 4.862268 3.484480 8.222463 40 H 5.509696 7.694759 2.492159 5.633036 6.771627 41 H 3.961305 4.908513 4.923696 10.758056 4.543001 42 H 6.478408 5.758551 8.249019 14.924078 6.355038 43 H 6.050946 5.203957 7.413689 14.634343 6.075048 44 H 3.282400 3.901276 3.764709 10.637470 4.106548 45 H 2.613187 4.194677 2.693782 8.933708 3.810651 46 H 5.622790 7.070257 2.925500 9.532116 6.709251 47 H 6.653958 7.842343 3.442646 10.483794 7.719864 48 H 5.885575 6.796033 4.133428 11.228552 6.765433 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436312 1.547783 0.000000 14 C 4.696376 2.529180 1.560432 0.000000 15 C 5.865358 3.896806 2.549785 1.529047 0.000000 16 C 5.366276 2.891891 2.504235 1.499542 2.477737 17 C 7.055578 4.643976 4.773105 3.903977 4.683663 18 C 6.702929 4.263244 4.239925 3.656832 4.326619 19 C 10.730913 8.838404 8.884830 8.882447 9.191979 20 C 7.543687 5.242806 5.251829 4.913121 5.438535 21 C 8.527012 6.306747 6.508832 6.130942 6.726406 22 C 9.481686 7.379050 7.568523 7.321343 7.830197 23 C 9.563763 7.550179 7.588022 7.508989 7.869137 24 C 8.701027 6.691049 6.546007 6.558998 6.807610 25 C 7.655360 5.490842 5.291784 5.200806 5.507416 26 C 3.285387 2.527530 1.516868 2.516051 3.004683 27 C 4.012946 3.634664 2.525448 3.555496 3.569363 28 C 4.594254 4.770254 3.793312 4.696531 4.573519 29 C 4.610220 5.105792 4.333937 5.072112 5.081778 30 C 3.982734 4.384470 3.832075 4.406079 4.702685 31 C 3.267994 3.082677 2.547075 3.133268 3.707953 32 H 3.122399 4.452601 5.121449 6.637241 7.566276 33 H 1.077265 2.825046 3.696267 4.708094 5.894001 34 H 4.693600 2.632547 1.919702 2.485203 3.015898 35 H 4.637695 2.754617 2.157689 1.089726 2.154199 36 H 7.921233 5.584560 5.822976 4.937064 5.689256 37 H 8.699867 6.482715 6.813210 6.306015 7.011204 38 H 10.306198 8.250348 8.534689 8.253750 8.806857 39 H 9.006940 7.137761 6.876254 7.026584 7.142734 40 H 7.115700 4.987026 4.558869 4.567101 4.734435 41 H 4.517748 3.892140 2.721473 3.781398 3.656756 42 H 5.433598 6.152782 5.413272 6.115517 6.038217 43 H 4.441318 5.042814 4.676275 5.094425 5.453779 44 H 2.642320 1.086435 2.182589 2.664610 4.135040 45 H 3.274051 1.087406 2.157156 2.844977 4.211320 46 H 6.178728 4.173372 2.770776 2.157402 1.088295 47 H 6.753098 4.686827 3.498804 2.163998 1.088418 48 H 5.816551 4.236165 2.804845 2.165268 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598631 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713989 3.015913 2.496426 3.708662 1.398727 22 C 5.964505 4.393016 3.763987 2.446815 2.417087 23 C 6.305803 5.195765 4.257615 1.427237 2.791573 24 C 5.520896 4.937784 3.753298 2.446974 2.417453 25 C 4.140232 3.760640 2.478907 3.709735 1.398107 26 C 3.835227 6.192167 5.724321 10.263401 6.737375 27 C 4.829021 7.189601 6.533416 10.541567 7.367421 28 C 6.072250 8.468130 7.877778 11.884947 8.743556 29 C 6.522443 8.910950 8.509079 12.905196 9.520549 30 C 5.828074 8.133096 7.910510 12.686976 9.048364 31 C 4.498948 6.780108 6.559998 11.430310 7.715599 32 H 7.054989 8.491493 7.722529 10.091703 8.026180 33 H 5.476293 7.188387 7.020958 11.444631 8.013714 34 H 2.477794 4.222193 3.211612 7.092535 3.809384 35 H 2.117408 4.259055 4.326421 9.774868 5.691087 36 H 3.478919 1.076091 2.207046 6.598472 2.933861 37 H 4.824926 2.719829 2.721747 4.570931 2.155495 38 H 6.851605 5.051566 4.634997 2.666802 3.396735 39 H 6.157432 5.875400 4.619373 2.667672 3.397083 40 H 3.755493 4.031176 2.676363 4.581130 2.144025 41 H 4.849686 7.105757 6.273063 9.809492 6.926044 42 H 7.579713 9.970716 9.581139 13.927789 10.589093 43 H 6.472939 8.681440 8.600564 13.558823 9.809226 44 H 3.045703 4.663175 4.600450 9.538728 5.745220 45 H 2.629415 3.927525 3.453234 7.856582 4.313511 46 H 2.745254 4.784259 4.142019 8.473440 5.015586 47 H 2.699369 4.527234 4.395810 9.380044 5.560159 48 H 3.427709 5.714053 5.375581 10.150989 6.475623 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782270 2.421044 1.397344 0.000000 25 C 2.408830 2.782291 2.404397 1.382375 0.000000 26 C 8.015921 9.055276 9.003815 7.891223 6.680169 27 C 8.708987 9.622368 9.375597 8.147216 7.054295 28 C 10.085921 11.003950 10.739457 9.492767 8.420461 29 C 10.820856 11.835739 11.699297 10.512280 9.362614 30 C 10.278502 11.387205 11.411160 10.322166 9.090522 31 C 8.922180 10.050165 10.129328 9.089874 7.830295 32 H 8.945935 9.509470 9.230338 8.339533 7.699698 33 H 8.979051 10.029868 10.218246 9.385260 8.257440 34 H 5.153464 6.031273 5.848693 4.709230 3.525510 35 H 6.801680 8.063668 8.378199 7.512116 6.140200 36 H 2.910885 4.235711 5.266987 5.287556 4.292795 37 H 1.080678 2.126282 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398984 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384331 2.136880 1.079676 41 H 8.290059 9.091655 8.712542 7.427731 6.432338 42 H 11.895524 12.901778 12.739631 11.533205 10.403153 43 H 10.988179 12.147138 12.256044 11.217122 9.955616 44 H 6.706079 7.876888 8.209148 7.450288 6.202383 45 H 5.305831 6.352989 6.569295 5.800820 4.634856 46 H 6.365111 7.340202 7.212997 6.060430 4.840761 47 H 6.750567 7.894989 8.042810 7.080927 5.780471 48 H 7.781864 8.869194 8.853057 7.736142 6.466575 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385749 1.380328 32 H 5.149645 5.149262 5.730231 6.281074 6.275933 33 H 3.380892 4.288189 4.715957 4.429843 3.545386 34 H 3.182046 3.591196 4.972924 5.854770 5.615180 35 H 2.708618 3.937672 4.875912 4.948124 4.036925 36 H 7.235136 8.258238 9.529977 9.937619 9.111304 37 H 8.324017 9.154101 10.513255 11.133294 10.468590 38 H 10.034928 10.648859 12.031301 12.830928 12.334204 39 H 8.109381 8.183234 9.480696 10.594515 10.544391 40 H 5.853410 6.107289 7.455442 8.452898 8.277064 41 H 2.141461 1.078118 2.141906 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400768 3.862819 3.371302 2.159251 1.079847 44 H 2.896230 4.194358 5.172793 5.233391 4.260439 45 H 3.444036 4.433395 5.669207 6.124980 5.452129 46 H 3.359999 3.612941 4.718053 5.485949 5.324524 47 H 3.996493 4.612446 5.524003 5.913592 5.448410 48 H 2.664217 3.039703 3.796365 4.215541 3.950405 31 32 33 34 35 31 C 0.000000 32 H 5.733516 0.000000 33 H 2.922984 4.152119 0.000000 34 H 4.416674 5.373873 5.236168 0.000000 35 H 2.802295 7.008367 4.401455 3.493621 0.000000 36 H 7.761636 9.337865 8.024405 5.258283 5.199081 37 H 9.094305 9.389680 9.049209 5.699784 6.827054 38 H 10.982694 10.326612 10.833297 7.060564 8.936083 39 H 9.384625 8.349530 9.759133 4.970008 8.039354 40 H 7.073576 7.171775 7.730658 2.701195 5.585695 41 H 3.358152 5.069573 4.986131 3.153177 4.414158 42 H 3.376682 6.966450 5.203420 6.903962 5.945640 43 H 2.129215 6.956015 3.776884 6.532769 4.528227 44 H 2.969385 5.152374 2.546142 3.532454 2.452461 45 H 4.131319 4.677429 3.708991 2.391556 3.254594 46 H 4.352970 7.437633 6.384529 2.558641 3.053945 47 H 4.501065 8.581892 6.690650 3.844828 2.509811 48 H 3.199772 7.601582 5.768412 3.657284 2.478302 36 37 38 39 40 36 H 0.000000 37 H 2.266483 0.000000 38 H 4.687846 2.450182 0.000000 39 H 6.302275 4.943056 4.290438 0.000000 40 H 4.766391 4.285163 4.942096 2.466782 0.000000 41 H 8.179007 8.846183 10.141882 7.359666 5.433467 42 H 10.992790 12.211378 13.901721 11.576802 9.474453 43 H 9.606772 11.093501 13.060359 11.493217 9.188444 44 H 5.523692 6.714063 8.682973 7.990018 5.784085 45 H 4.824704 5.494439 7.202014 6.325318 4.279350 46 H 5.801813 6.805583 8.361139 6.284901 3.967187 47 H 5.430300 6.940059 8.820081 7.494068 5.126252 48 H 6.718570 8.073997 9.858502 7.989542 5.623304 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517984 0.000000 44 H 4.653852 6.242863 4.712685 0.000000 45 H 4.477381 7.181873 6.118687 1.767529 0.000000 46 H 3.373979 6.437822 6.188002 4.650862 4.329034 47 H 4.722751 6.817263 6.074880 4.768523 4.904855 48 H 3.317556 5.104872 4.705933 4.427623 4.775496 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390041 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4041137958 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3642686513 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000056 -0.000002 0.000008 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1711 1594. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 2980 2432. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000051 0.000004251 0.000001393 2 9 0.000002381 0.000003573 0.000001665 3 9 -0.000001800 -0.000001398 -0.000000764 4 8 -0.000000954 -0.000000846 -0.000000463 5 7 0.000003943 -0.000000980 0.000000288 6 7 0.000003680 -0.000002918 -0.000000516 7 7 0.000005822 -0.000002379 0.000000137 8 7 -0.000001116 0.000000780 0.000000241 9 7 -0.000003260 -0.000006278 -0.000002742 10 6 0.000004852 -0.000003687 -0.000000140 11 6 0.000005032 -0.000000216 0.000000863 12 6 0.000002331 0.000000365 0.000000533 13 6 0.000000674 0.000000511 0.000000293 14 6 -0.000000963 0.000002456 0.000000812 15 6 -0.000002919 0.000002793 0.000000422 16 6 -0.000000870 0.000002528 0.000000609 17 6 -0.000000349 0.000002904 0.000000904 18 6 -0.000001019 0.000001155 0.000000162 19 6 -0.000002792 -0.000005139 -0.000002120 20 6 -0.000001421 -0.000000451 -0.000000337 21 6 -0.000000987 -0.000000388 -0.000000394 22 6 -0.000001375 -0.000001878 -0.000000890 23 6 -0.000002453 -0.000003442 -0.000001679 24 6 -0.000002885 -0.000003611 -0.000001734 25 6 -0.000002532 -0.000002023 -0.000001122 26 6 0.000000201 0.000000965 0.000000376 27 6 -0.000000692 -0.000000339 -0.000000431 28 6 -0.000000674 -0.000000273 -0.000000090 29 6 0.000000246 0.000001278 0.000000475 30 6 0.000001435 0.000002496 0.000000917 31 6 0.000001297 0.000002256 0.000001132 32 1 0.000005126 -0.000005156 -0.000000878 33 1 0.000005302 0.000000668 0.000001215 34 1 -0.000000973 -0.000000933 -0.000000460 35 1 -0.000000037 0.000003861 0.000001272 36 1 -0.000000117 0.000003510 0.000001137 37 1 -0.000000164 0.000000853 0.000000234 38 1 -0.000000999 -0.000001839 -0.000000799 39 1 -0.000003681 -0.000004802 -0.000002279 40 1 -0.000002879 -0.000002097 -0.000001223 41 1 -0.000001577 -0.000001516 -0.000000823 42 1 0.000000258 0.000001342 0.000000520 43 1 0.000002198 0.000003631 0.000001631 44 1 0.000003065 0.000001846 0.000001167 45 1 0.000002380 0.000000034 0.000000465 46 1 -0.000003847 0.000001504 -0.000000167 47 1 -0.000003808 0.000004028 0.000000709 48 1 -0.000003133 0.000003000 0.000000479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006278 RMS 0.000002237 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 0.000000064 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= 4.09D-11 DEPred=-2.78D-11 R=-1.47D+00 Trust test=-1.47D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-8.55427805D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052723D-03 Quartic linear search produced a step of -0.81251. Iteration 1 RMS(Cart)= 0.00002869 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 -0.00000 0.00000 -0.00000 3.27244 R2 3.23561 -0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 0.00000 0.00000 -0.00000 0.00000 2.56298 R4 2.53867 -0.00000 -0.00000 0.00000 0.00000 2.53867 R5 2.65389 -0.00000 -0.00000 0.00000 -0.00000 2.65388 R6 1.83695 0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 0.00000 -0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 0.00000 0.00000 -0.00000 0.00000 2.53797 R9 2.72467 0.00000 0.00000 -0.00000 0.00000 2.72467 R10 2.49224 -0.00000 -0.00000 0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 -0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 0.00000 0.00000 -0.00000 0.00000 2.45905 R14 2.60084 -0.00000 -0.00000 0.00000 -0.00000 2.60084 R15 2.19069 -0.00000 -0.00000 0.00000 -0.00000 2.19069 R16 2.03591 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-0.00000 -0.00000 0.00534 D101 3.13375 0.00000 0.00000 -0.00000 0.00000 3.13375 D102 -0.01043 0.00000 0.00000 -0.00000 0.00000 -0.01043 D103 -0.00195 0.00000 -0.00000 -0.00000 -0.00000 -0.00195 D104 3.13706 -0.00000 -0.00000 -0.00000 -0.00000 3.13706 D105 0.02911 -0.00000 -0.00000 0.00000 -0.00000 0.02911 D106 -3.13400 -0.00000 -0.00000 0.00000 -0.00000 -3.13400 D107 -3.11849 0.00000 0.00000 0.00000 0.00000 -3.11849 D108 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D109 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D110 -0.00111 -0.00000 -0.00000 0.00000 0.00000 -0.00111 D111 0.00276 -0.00000 -0.00000 0.00000 -0.00000 0.00276 D112 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D113 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13831 D114 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 D115 0.00455 0.00000 0.00000 0.00000 0.00000 0.00455 D116 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D117 -0.00481 0.00000 0.00000 -0.00000 0.00000 -0.00481 D118 3.13356 -0.00000 -0.00000 -0.00000 -0.00000 3.13355 D119 -3.14136 0.00000 0.00000 -0.00000 0.00000 -3.14136 D120 -0.00300 -0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D121 3.12212 -0.00000 -0.00000 -0.00000 -0.00000 3.12212 D122 0.00186 -0.00000 -0.00000 -0.00000 -0.00000 0.00185 D123 -0.01631 -0.00000 0.00000 -0.00000 0.00000 -0.01631 D124 -3.13658 0.00000 -0.00000 -0.00000 -0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.278165D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901843 8.101463 6.704199 2 9 0 -1.704621 11.027366 3.033246 3 9 0 2.317923 9.179438 -0.077772 4 8 0 1.178727 8.316904 4.486450 5 7 0 1.080399 11.284860 4.982747 6 7 0 2.362990 11.070282 5.339852 7 7 0 2.165370 13.019814 4.214702 8 7 0 -0.479052 7.325830 6.511563 9 7 0 3.573588 4.012771 12.031498 10 6 0 2.969502 12.137811 4.858346 11 6 0 0.983826 12.443676 4.310764 12 6 0 0.046628 10.313048 5.239232 13 6 0 0.063800 9.133621 4.237090 14 6 0 -1.256565 8.316974 4.394170 15 6 0 -1.258390 7.086945 3.485869 16 6 0 -1.425893 7.893480 5.822668 17 6 0 -2.170086 7.374647 8.070925 18 6 0 -0.876433 7.028210 7.795200 19 6 0 2.818876 4.523987 11.315291 20 6 0 0.069649 6.386334 8.713030 21 6 0 -0.205996 6.278580 10.080087 22 6 0 0.689037 5.667139 10.935961 23 6 0 1.889059 5.153215 10.434088 24 6 0 2.177861 5.258781 9.070995 25 6 0 1.273031 5.869943 8.223220 26 6 0 0.190199 9.631057 2.809690 27 6 0 1.219916 9.176780 1.992224 28 6 0 1.314260 9.633878 0.690921 29 6 0 0.417206 10.536734 0.151825 30 6 0 -0.612056 11.000286 0.959351 31 6 0 -0.703510 10.541400 2.257952 32 1 0 4.029054 12.287944 4.982853 33 1 0 0.047250 12.817225 3.931572 34 1 0 1.001546 7.861360 5.326694 35 1 0 -2.084778 8.971397 4.123439 36 1 0 -2.727161 7.231274 8.980367 37 1 0 -1.121337 6.686767 10.484314 38 1 0 0.469748 5.590316 11.990847 39 1 0 3.104877 4.860968 8.684488 40 1 0 1.490023 5.946605 7.168356 41 1 0 1.939323 8.473076 2.378995 42 1 0 0.526709 10.869002 -0.869542 43 1 0 -1.338837 11.711824 0.596620 44 1 0 -0.907932 10.830794 5.206127 45 1 0 0.197129 9.919348 6.241630 46 1 0 -0.406013 6.452281 3.720474 47 1 0 -2.172329 6.512838 3.626475 48 1 0 -1.194031 7.384741 2.440862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844600 0.000000 3 F 8.625724 5.410557 0.000000 4 O 4.649288 4.215697 4.782661 0.000000 5 N 5.381047 3.409281 5.618996 3.010771 0.000000 6 N 6.196273 4.676295 5.738289 3.116386 1.348558 7 N 7.487618 4.510268 5.761691 4.812969 2.185662 8 N 2.551202 5.225139 7.394475 2.798490 4.521403 9 N 9.328919 12.571101 13.225186 9.010475 10.429965 10 C 7.360162 5.139213 5.791527 4.236096 2.076466 11 C 6.299347 3.296321 5.629770 4.135106 1.343035 12 C 3.966197 2.905770 5.891891 2.415144 1.441834 13 C 3.993372 2.857065 4.868387 1.404375 2.493453 14 C 2.844226 3.065794 5.789565 2.437040 3.823110 15 C 3.753376 3.991353 5.465169 2.907491 5.033196 16 C 1.731700 4.204736 7.105282 2.957839 4.299817 17 C 1.712212 6.239970 9.476326 4.995084 5.949140 18 C 2.538591 6.273384 8.764437 4.102711 5.464262 19 C 8.172339 11.460725 12.317713 7.981815 9.425116 20 C 3.975781 7.546334 9.493911 4.777147 6.239566 21 C 4.689042 8.628720 10.861272 6.112364 7.259513 22 C 6.060376 9.844518 11.674409 6.989796 8.194676 23 C 6.749591 10.109038 11.264705 6.774060 8.244278 24 C 6.283786 9.208944 9.954451 5.600753 7.364226 25 C 4.971587 7.899446 8.997278 4.467657 6.313407 26 C 5.202652 2.364317 3.615052 2.348555 2.872228 27 C 6.352001 3.614043 2.343183 2.638607 3.661515 28 C 7.502222 4.067178 1.343407 4.019805 4.604367 29 C 7.738233 3.611850 2.346847 4.929152 4.933287 30 C 6.830050 2.344243 3.602206 4.779945 4.374140 31 C 5.527664 1.356269 4.054578 3.668433 3.340594 32 H 8.278104 6.185876 6.180672 4.913241 3.114602 33 H 6.214743 2.660759 5.870629 4.673438 2.126148 34 H 4.146278 4.754665 5.716505 0.972072 3.441638 35 H 2.843362 2.357975 6.089107 3.348225 4.013585 36 H 2.443089 7.129106 10.549791 6.052259 6.849091 37 H 4.411443 8.642883 11.384180 6.627368 7.500489 38 H 6.754416 10.701775 12.725922 8.015791 9.050646 39 H 7.106549 9.648434 9.800290 5.768628 7.685558 40 H 4.913994 7.288279 7.977656 3.592749 5.782876 41 H 6.502490 4.497862 2.584180 2.245943 3.927264 42 H 8.762180 4.498407 2.586498 5.968667 5.893114 43 H 7.265000 2.557231 4.498852 5.744074 5.027237 44 H 3.697182 2.322664 6.407238 3.345403 2.051715 45 H 3.622472 3.890769 6.706719 2.571385 2.056594 46 H 4.225114 4.805212 5.411458 2.564165 5.211197 47 H 3.539534 4.577296 6.402700 3.901768 5.932277 48 H 4.648264 3.725632 4.679558 3.268538 5.181229 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844691 6.685057 0.000000 9 N 9.800619 12.008838 7.607229 0.000000 10 C 1.318834 1.356036 6.146610 10.855197 0.000000 11 C 2.201665 1.318032 5.759851 11.721637 2.082381 12 C 2.439070 3.586825 3.289169 9.913012 3.466703 13 C 3.202033 4.418098 2.955677 9.964663 4.225425 14 C 4.645018 5.818810 2.463787 10.009262 5.716108 15 C 5.693735 6.888560 3.133570 10.287193 6.728299 16 C 4.967979 6.462354 1.301272 8.865905 6.185771 17 C 6.454864 8.095341 2.300780 7.744555 7.708682 18 C 5.732446 7.613925 1.376304 6.844106 7.037354 19 C 8.875115 11.091641 6.465481 1.159261 9.984245 20 C 6.211047 8.284325 2.455643 5.378069 7.506479 21 C 7.213177 9.245017 3.729029 4.819456 8.466460 22 C 7.956916 10.070586 4.867339 3.501110 9.165562 23 C 7.822245 10.031973 5.070937 2.586498 9.002268 24 C 6.908635 9.155182 4.228779 3.502166 8.105194 25 C 6.045275 8.245310 2.849416 4.821269 7.313451 26 C 3.632370 4.166417 4.412010 11.316104 4.266770 27 C 4.012303 4.538964 5.170777 11.532293 4.476986 28 C 4.977514 4.960441 6.513289 12.857297 5.135848 29 C 5.566541 5.072350 7.180492 13.915871 5.588291 30 C 5.295714 4.731797 6.659308 13.745451 5.415134 31 C 4.379640 4.266366 5.336991 12.507548 4.775101 32 H 2.094259 2.144530 6.876231 10.879767 1.077355 33 H 3.224549 2.146541 6.090055 12.472461 3.140075 34 H 3.485811 5.403763 1.970502 8.147480 4.730775 35 H 5.066323 5.870414 3.315025 10.915241 6.009327 36 H 7.341728 8.952967 3.340348 7.705037 8.574213 37 H 7.604027 9.498313 4.074761 5.620175 8.837441 38 H 8.823271 10.887653 5.825356 3.481971 9.999551 39 H 7.091725 9.350317 4.862273 3.484480 8.222539 40 H 5.509770 7.694833 2.492166 5.633037 6.771709 41 H 3.961268 4.908537 4.923701 10.758065 4.542987 42 H 6.478350 5.758536 8.249020 14.924081 6.354983 43 H 6.050897 5.203924 7.413685 14.634335 6.074994 44 H 3.282403 3.901271 3.764688 10.637441 4.106548 45 H 2.613199 4.194675 2.693774 8.933683 3.810657 46 H 5.622784 7.070273 2.925509 9.532133 6.709255 47 H 6.653952 7.842345 3.442655 10.483811 7.719861 48 H 5.885554 6.796037 4.133434 11.228565 6.765420 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436326 1.547783 0.000000 14 C 4.696379 2.529180 1.560433 0.000000 15 C 5.865369 3.896806 2.549785 1.529047 0.000000 16 C 5.366273 2.891889 2.504235 1.499542 2.477738 17 C 7.055568 4.643976 4.773106 3.903977 4.683664 18 C 6.702920 4.263235 4.239922 3.656831 4.326624 19 C 10.730903 8.838386 8.884824 8.882448 9.191991 20 C 7.543677 5.242793 5.251824 4.913122 5.438544 21 C 8.526967 6.306712 6.508815 6.130938 6.726418 22 C 9.481645 7.379016 7.568507 7.321340 7.830211 23 C 9.563753 7.550162 7.588016 7.508990 7.869149 24 C 8.701048 6.691052 6.546013 6.559003 6.807617 25 C 7.655385 5.490849 5.291793 5.200811 5.507421 26 C 3.285406 2.527528 1.516868 2.516051 3.004685 27 C 4.012975 3.634662 2.525448 3.555498 3.569368 28 C 4.594280 4.770251 3.793312 4.696533 4.573525 29 C 4.610234 5.105789 4.333937 5.072114 5.081783 30 C 3.982735 4.384467 3.832074 4.406080 4.702688 31 C 3.267995 3.082675 2.547075 3.133267 3.707955 32 H 3.122399 4.452602 5.121441 6.637237 7.566269 33 H 1.077265 2.825045 3.696289 4.708098 5.894018 34 H 4.693618 2.632545 1.919702 2.485206 3.015903 35 H 4.637687 2.754617 2.157690 1.089726 2.154199 36 H 7.921222 5.584561 5.822978 4.937064 5.689256 37 H 8.699795 6.482664 6.813182 6.306006 7.011217 38 H 10.306138 8.250304 8.534667 8.253745 8.806873 39 H 9.006986 7.137776 6.876269 7.026591 7.142739 40 H 7.115757 4.987056 4.558893 4.567111 4.734434 41 H 4.517783 3.892139 2.721474 3.781401 3.656761 42 H 5.433610 6.152779 5.413272 6.115519 6.038223 43 H 4.441310 5.042811 4.676274 5.094425 5.453782 44 H 2.642312 1.086435 2.182588 2.664603 4.135035 45 H 3.274045 1.087406 2.157157 2.844984 4.211325 46 H 6.178747 4.173372 2.770776 2.157402 1.088295 47 H 6.753104 4.686828 3.498804 2.163998 1.088418 48 H 5.816564 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598629 5.684846 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713986 3.015915 2.496426 3.708662 1.398727 22 C 5.964502 4.393017 3.763986 2.446815 2.417086 23 C 6.305803 5.195763 4.257615 1.427237 2.791573 24 C 5.520897 4.937780 3.753298 2.446974 2.417452 25 C 4.140234 3.760636 2.478907 3.709735 1.398107 26 C 3.835227 6.192167 5.724319 10.263399 6.737372 27 C 4.829023 7.189604 6.533419 10.541572 7.367424 28 C 6.072252 8.468132 7.877780 11.884952 8.743559 29 C 6.522444 8.910950 8.509079 12.905198 9.520549 30 C 5.828073 8.133094 7.910507 12.686971 9.048360 31 C 4.498946 6.780105 6.559993 11.430304 7.715593 32 H 7.055002 8.491527 7.722558 10.091745 8.026214 33 H 5.476282 7.188358 7.020933 11.444606 8.013688 34 H 2.477798 4.222197 3.211614 7.092533 3.809384 35 H 2.117408 4.259054 4.326419 9.774867 5.691086 36 H 3.478919 1.076091 2.207046 6.598468 2.933860 37 H 4.824920 2.719834 2.721745 4.570932 2.155494 38 H 6.851601 5.051568 4.634997 2.666802 3.396735 39 H 6.157436 5.875396 4.619373 2.667672 3.397083 40 H 3.755497 4.031170 2.676362 4.581131 2.144024 41 H 4.849690 7.105763 6.273069 9.809500 6.926050 42 H 7.579714 9.970716 9.581140 13.927792 10.589093 43 H 6.472937 8.681436 8.600559 13.558816 9.809219 44 H 3.045689 4.663160 4.600428 9.538699 5.745194 45 H 2.629424 3.927535 3.453229 7.856558 4.313497 46 H 2.745256 4.784260 4.142026 8.473457 5.015598 47 H 2.699371 4.527235 4.395818 9.380061 5.560171 48 H 3.427709 5.714053 5.375585 10.151001 6.475631 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397344 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015906 9.055262 9.003812 7.891232 6.680181 27 C 8.708979 9.622362 9.375601 8.147231 7.054311 28 C 10.085913 11.003944 10.739461 9.492783 8.420477 29 C 10.820843 11.835728 11.699298 10.512293 9.362628 30 C 10.278483 11.387188 11.411155 10.322175 9.090532 31 C 8.922160 10.050147 10.129321 9.089880 7.830303 32 H 8.945943 9.509483 9.230379 8.339602 7.699765 33 H 8.978989 10.029810 10.218220 9.385268 8.257452 34 H 5.153454 6.031264 5.848692 4.709238 3.525522 35 H 6.801672 8.063662 8.378198 7.512119 6.140204 36 H 2.910890 4.235713 5.266984 5.287549 4.292788 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290056 9.091654 8.712550 7.427749 6.432357 42 H 11.895512 12.901769 12.739633 11.533220 10.403168 43 H 10.988158 12.147118 12.256037 11.217128 9.955625 44 H 6.706031 7.876842 8.209119 7.450279 6.202378 45 H 5.305794 6.352952 6.569273 5.800818 4.634862 46 H 6.365129 7.340221 7.213012 6.060440 4.840767 47 H 6.750589 7.895011 8.042825 7.080933 5.780474 48 H 7.781874 8.869206 8.853068 7.736151 6.466581 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398479 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380329 32 H 5.149612 5.149220 5.730171 6.281005 6.275870 33 H 3.380934 4.288246 4.716018 4.429898 3.545427 34 H 3.182047 3.591199 4.972927 5.854772 5.615181 35 H 2.708617 3.937672 4.875912 4.948123 4.036924 36 H 7.235137 8.258242 9.529979 9.937619 9.111302 37 H 8.323991 9.154082 10.513236 11.133270 10.468559 38 H 10.034908 10.648846 12.031289 12.830910 12.334179 39 H 8.109399 8.183258 9.480722 10.594539 10.544410 40 H 5.853435 6.107318 7.455471 8.452925 8.277087 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896233 4.194361 5.172797 5.233396 4.260444 45 H 3.444034 4.433391 5.669202 6.124976 5.452127 46 H 3.360002 3.612947 4.718060 5.485955 5.324529 47 H 3.996495 4.612450 5.524009 5.913598 5.448413 48 H 2.664219 3.039707 3.796371 4.215547 3.950409 31 32 33 34 35 31 C 0.000000 32 H 5.733469 0.000000 33 H 2.923016 4.152120 0.000000 34 H 4.416674 5.373889 5.236186 0.000000 35 H 2.802293 7.008354 4.401448 3.493624 0.000000 36 H 7.761634 9.337905 8.024372 5.258288 5.199081 37 H 9.094272 9.389664 9.049118 5.699767 6.827041 38 H 10.982668 10.326609 10.833218 7.060551 8.936074 39 H 9.384641 8.349622 9.759166 4.970024 8.039361 40 H 7.073598 7.171868 7.730704 2.701225 5.585704 41 H 3.358152 5.069544 4.986187 3.153181 4.414159 42 H 3.376682 6.966373 5.203475 6.903964 5.945639 43 H 2.129215 6.955948 3.776911 6.532769 4.528225 44 H 2.969389 5.152375 2.546129 3.532447 2.452456 45 H 4.131318 4.677438 3.708979 2.391550 3.254604 46 H 4.352972 7.437633 6.384553 2.558646 3.053945 47 H 4.501066 8.581886 6.690659 3.844833 2.509811 48 H 3.199775 7.601561 5.768438 3.657288 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266497 0.000000 38 H 4.687852 2.450184 0.000000 39 H 6.302266 4.943056 4.290438 0.000000 40 H 4.766381 4.285162 4.942096 2.466783 0.000000 41 H 8.179013 8.846170 10.141876 7.359693 5.433499 42 H 10.992791 12.211354 13.901703 11.576827 9.474480 43 H 9.606768 11.093466 13.060331 11.493235 9.188466 44 H 5.523679 6.713997 8.682916 7.990022 5.784102 45 H 4.824717 5.494387 7.201967 6.325328 4.279379 46 H 5.801813 6.805601 8.361161 6.284908 3.967184 47 H 5.430299 6.940085 8.820109 7.494069 5.126242 48 H 6.718569 8.074006 9.858516 7.989550 5.623307 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653855 6.242869 4.712690 0.000000 45 H 4.477376 7.181868 6.118685 1.767529 0.000000 46 H 3.373986 6.437829 6.188006 4.650856 4.329037 47 H 4.722756 6.817268 6.074882 4.768516 4.904863 48 H 3.317560 5.104879 4.705937 4.427620 4.775500 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390043 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4044507269 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3646055782 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000030 -0.000001 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. B after Tr= 0.000050 -0.000001 -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= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 254. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 3437 3350. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3432. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2562 2450. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000026 0.000004303 0.000001517 2 9 0.000002398 0.000003528 0.000001627 3 9 -0.000001761 -0.000001430 -0.000000790 4 8 -0.000000712 -0.000000943 -0.000000469 5 7 0.000003650 -0.000001040 0.000000454 6 7 0.000003547 -0.000002828 -0.000000275 7 7 0.000005993 -0.000002327 0.000000297 8 7 -0.000001198 0.000000833 -0.000000001 9 7 -0.000003249 -0.000006313 -0.000002726 10 6 0.000004829 -0.000003491 -0.000000452 11 6 0.000005089 -0.000000714 0.000000613 12 6 0.000002496 0.000000504 0.000000574 13 6 0.000000175 0.000000743 0.000000316 14 6 -0.000000771 0.000002566 0.000000706 15 6 -0.000003028 0.000002760 0.000000415 16 6 -0.000000695 0.000002435 0.000000729 17 6 -0.000000382 0.000002988 0.000000942 18 6 -0.000001050 0.000001134 0.000000203 19 6 -0.000002860 -0.000005045 -0.000002226 20 6 -0.000001464 -0.000000450 -0.000000393 21 6 -0.000001021 -0.000000438 -0.000000305 22 6 -0.000001436 -0.000001891 -0.000000877 23 6 -0.000002368 -0.000003521 -0.000001558 24 6 -0.000002905 -0.000003563 -0.000001768 25 6 -0.000002404 -0.000001983 -0.000001178 26 6 0.000000275 0.000000869 0.000000367 27 6 -0.000000748 -0.000000400 -0.000000283 28 6 -0.000000752 -0.000000151 -0.000000250 29 6 0.000000290 0.000001221 0.000000505 30 6 0.000001353 0.000002495 0.000001105 31 6 0.000001316 0.000002333 0.000000975 32 1 0.000005120 -0.000005193 -0.000000845 33 1 0.000005351 0.000000839 0.000001216 34 1 -0.000001033 -0.000000934 -0.000000504 35 1 -0.000000005 0.000003789 0.000001301 36 1 -0.000000112 0.000003499 0.000001153 37 1 -0.000000173 0.000000793 0.000000232 38 1 -0.000001018 -0.000001856 -0.000000807 39 1 -0.000003656 -0.000004788 -0.000002291 40 1 -0.000002865 -0.000002093 -0.000001209 41 1 -0.000001564 -0.000001527 -0.000000783 42 1 0.000000274 0.000001333 0.000000509 43 1 0.000002194 0.000003631 0.000001630 44 1 0.000003221 0.000001854 0.000001225 45 1 0.000002362 -0.000000042 0.000000397 46 1 -0.000003813 0.000001500 -0.000000172 47 1 -0.000003769 0.000004059 0.000000711 48 1 -0.000003097 0.000002955 0.000000447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006313 RMS 0.000002235 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 0.000000023 Search for a local minimum. Step number 214 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 214 DE= -3.23D-11 DEPred=-3.28D-11 R= 9.85D-01 Trust test= 9.85D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-1.13260127D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052723D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001814 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 -0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 -0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65389 R6 1.83695 0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 -0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05306 R20 2.05490 -0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 -0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 -0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 -0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 -0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 -0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 -0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 -0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85595 -0.00000 0.00000 -0.00000 -0.00000 1.85595 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12652 -0.00000 0.00000 -0.00000 -0.00000 2.12652 A5 2.23828 0.00000 0.00000 0.00000 0.00000 2.23828 A6 1.78433 0.00000 0.00000 0.00000 0.00000 1.78433 A7 1.78512 -0.00000 0.00000 -0.00000 -0.00000 1.78512 A8 1.95843 -0.00000 0.00000 0.00000 0.00000 1.95843 A9 2.01205 0.00000 0.00000 0.00000 0.00000 2.01205 A10 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A11 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A12 1.92748 0.00000 0.00000 0.00000 0.00000 1.92748 A13 2.13866 0.00000 0.00000 0.00000 0.00000 2.13866 A14 2.21698 -0.00000 0.00000 -0.00000 -0.00000 2.21698 A15 1.97194 -0.00000 0.00000 -0.00000 -0.00000 1.97194 A16 1.87898 0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.88470 0.00000 0.00000 -0.00000 -0.00000 1.88470 A18 1.93174 -0.00000 0.00000 0.00000 0.00000 1.93174 A19 1.89592 0.00000 0.00000 -0.00000 -0.00000 1.89592 A20 1.89888 -0.00000 0.00000 0.00000 0.00000 1.89888 A21 1.91452 -0.00000 0.00000 -0.00000 -0.00000 1.91452 A22 1.92787 -0.00000 0.00000 0.00000 0.00000 1.92787 A23 1.86674 -0.00000 0.00000 -0.00000 -0.00000 1.86674 A24 1.90099 0.00000 0.00000 0.00000 0.00000 1.90099 A25 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A26 1.91438 -0.00000 0.00000 -0.00000 -0.00000 1.91438 A27 1.94144 0.00000 0.00000 0.00000 0.00000 1.94144 A28 1.91691 -0.00000 0.00000 -0.00000 -0.00000 1.91691 A29 1.87947 0.00000 0.00000 -0.00000 -0.00000 1.87947 A30 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A31 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A32 1.89700 0.00000 0.00000 0.00000 0.00000 1.89700 A33 1.91786 0.00000 0.00000 -0.00000 -0.00000 1.91786 A34 1.92685 -0.00000 0.00000 -0.00000 -0.00000 1.92685 A35 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A36 1.89886 -0.00000 0.00000 -0.00000 -0.00000 1.89886 A37 1.89673 -0.00000 0.00000 -0.00000 -0.00000 1.89673 A38 1.89439 0.00000 0.00000 0.00000 0.00000 1.89439 A39 1.98566 0.00000 0.00000 0.00000 0.00000 1.98566 A40 2.14989 0.00000 0.00000 0.00000 0.00000 2.14989 A41 2.14761 -0.00000 0.00000 -0.00000 -0.00000 2.14761 A42 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A43 2.10589 0.00000 0.00000 -0.00000 -0.00000 2.10588 A44 2.24779 -0.00000 0.00000 0.00000 0.00000 2.24780 A45 1.98937 0.00000 0.00000 -0.00000 -0.00000 1.98937 A46 2.08545 -0.00000 0.00000 -0.00000 -0.00000 2.08545 A47 2.20833 -0.00000 0.00000 0.00000 0.00000 2.20833 A48 2.11579 -0.00000 0.00000 0.00000 0.00000 2.11579 A49 2.09186 -0.00000 0.00000 0.00000 0.00000 2.09186 A50 2.07553 0.00000 0.00000 -0.00000 -0.00000 2.07553 A51 2.10838 0.00000 0.00000 0.00000 0.00000 2.10838 A52 2.09833 -0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07639 0.00000 0.00000 -0.00000 -0.00000 2.07639 A54 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A55 2.10031 -0.00000 0.00000 -0.00000 -0.00000 2.10031 A56 2.09266 0.00000 0.00000 0.00000 0.00000 2.09266 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A59 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0.00000 2.12099 A78 2.07770 0.00000 0.00000 -0.00000 -0.00000 2.07770 A79 2.12204 -0.00000 0.00000 0.00000 0.00000 2.12204 A80 2.08344 -0.00000 0.00000 0.00000 0.00000 2.08344 A81 2.07417 -0.00000 0.00000 -0.00000 -0.00000 2.07417 A82 2.05734 -0.00000 0.00000 -0.00000 -0.00000 2.05734 A83 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A84 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D2 3.13328 0.00000 0.00000 0.00000 0.00000 3.13328 D3 0.00539 -0.00000 0.00000 -0.00000 -0.00000 0.00539 D4 -3.11981 -0.00000 0.00000 -0.00000 -0.00000 -3.11981 D5 1.23305 0.00000 0.00000 0.00001 0.00001 1.23306 D6 -0.86260 0.00000 0.00000 0.00001 0.00001 -0.86259 D7 -2.94506 0.00000 0.00000 0.00001 0.00001 -2.94505 D8 0.00640 -0.00000 0.00000 0.00000 0.00000 0.00640 D9 3.07635 -0.00000 0.00000 -0.00000 -0.00000 3.07635 D10 -0.00823 0.00000 0.00000 -0.00000 -0.00000 -0.00823 D11 -3.13780 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12212 0.00000 0.00000 0.00000 0.00000 3.12212 D122 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D123 -0.01631 0.00000 0.00000 -0.00000 -0.00000 -0.01631 D124 -3.13658 -0.00000 0.00000 0.00000 0.00000 -3.13658 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 0.000018 0.000004 NO Predicted change in Energy=-9.406127D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901839 8.101481 6.704208 2 9 0 -1.704629 11.027364 3.033237 3 9 0 2.317919 9.179430 -0.077771 4 8 0 1.178725 8.316915 4.486454 5 7 0 1.080398 11.284863 4.982750 6 7 0 2.362981 11.070288 5.339887 7 7 0 2.165391 13.019799 4.214697 8 7 0 -0.479054 7.325831 6.511564 9 7 0 3.573592 4.012760 12.031487 10 6 0 2.969506 12.137807 4.858374 11 6 0 0.983843 12.443667 4.310743 12 6 0 0.046620 10.313057 5.239229 13 6 0 0.063796 9.133628 4.237090 14 6 0 -1.256567 8.316977 4.394172 15 6 0 -1.258389 7.086946 3.485875 16 6 0 -1.425893 7.893486 5.822671 17 6 0 -2.170081 7.374663 8.070933 18 6 0 -0.876432 7.028216 7.795202 19 6 0 2.818879 4.523980 11.315283 20 6 0 0.069650 6.386336 8.713030 21 6 0 -0.206003 6.278558 10.080084 22 6 0 0.689030 5.667114 10.935955 23 6 0 1.889062 5.153211 10.434083 24 6 0 2.177872 5.258800 9.070994 25 6 0 1.273041 5.869964 8.223221 26 6 0 0.190194 9.631059 2.809688 27 6 0 1.219912 9.176780 1.992224 28 6 0 1.314255 9.633872 0.690919 29 6 0 0.417200 10.536724 0.151819 30 6 0 -0.612064 11.000277 0.959342 31 6 0 -0.703517 10.541397 2.257946 32 1 0 4.029056 12.287939 4.982902 33 1 0 0.047276 12.817212 3.931525 34 1 0 1.001543 7.861368 5.326696 35 1 0 -2.084782 8.971397 4.123439 36 1 0 -2.727153 7.231297 8.980377 37 1 0 -1.121352 6.686727 10.484310 38 1 0 0.469735 5.590273 11.990838 39 1 0 3.104895 4.861002 8.684487 40 1 0 1.490040 5.946644 7.168360 41 1 0 1.939320 8.473078 2.378999 42 1 0 0.526703 10.868987 -0.869549 43 1 0 -1.338845 11.711812 0.596608 44 1 0 -0.907937 10.830807 5.206116 45 1 0 0.197112 9.919359 6.241629 46 1 0 -0.406010 6.452284 3.720483 47 1 0 -2.172327 6.512837 3.626482 48 1 0 -1.194028 7.384738 2.440867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844598 0.000000 3 F 8.625722 5.410557 0.000000 4 O 4.649285 4.215698 4.782661 0.000000 5 N 5.381036 3.409294 5.619002 3.010763 0.000000 6 N 6.196250 4.676316 5.738327 3.116388 1.348558 7 N 7.487613 4.510289 5.761682 4.812949 2.185662 8 N 2.551202 5.225145 7.394472 2.798491 4.521404 9 N 9.328920 12.571109 13.225178 9.010475 10.429966 10 C 7.360144 5.139236 5.791553 4.236087 2.076466 11 C 6.299347 3.296334 5.629747 4.135085 1.343035 12 C 3.966187 2.905772 5.891893 2.415143 1.441834 13 C 3.993368 2.857066 4.868387 1.404376 2.493452 14 C 2.844227 3.065795 5.789563 2.437040 3.823111 15 C 3.753383 3.991354 5.465165 2.907492 5.033197 16 C 1.731700 4.204739 7.105280 2.957838 4.299814 17 C 1.712212 6.239972 9.476323 4.995081 5.949131 18 C 2.538591 6.273389 8.764434 4.102710 5.464258 19 C 8.172340 11.460734 12.317705 7.981815 9.425117 20 C 3.975781 7.546341 9.493907 4.777146 6.239565 21 C 4.689042 8.628736 10.861273 6.112370 7.259527 22 C 6.060377 9.844533 11.674408 6.989801 8.194689 23 C 6.749592 10.109046 11.264698 6.774060 8.244278 24 C 6.283787 9.208944 9.954439 5.600747 7.364212 25 C 4.971589 7.899445 8.997266 4.467649 6.313390 26 C 5.202649 2.364317 3.615052 2.348555 2.872234 27 C 6.351999 3.614043 2.343183 2.638607 3.661519 28 C 7.502221 4.067178 1.343407 4.019804 4.604375 29 C 7.738232 3.611850 2.346847 4.929152 4.933299 30 C 6.830049 2.344242 3.602206 4.779945 4.374154 31 C 5.527663 1.356269 4.054578 3.668434 3.340607 32 H 8.278082 6.185903 6.180715 4.913235 3.114602 33 H 6.214754 2.660761 5.870582 4.673414 2.126149 34 H 4.146273 4.754666 5.716502 0.972072 3.441632 35 H 2.843362 2.357977 6.089107 3.348225 4.013590 36 H 2.443089 7.129106 10.549788 6.052256 6.849078 37 H 4.411444 8.642907 11.384187 6.627379 7.500515 38 H 6.754416 10.701796 12.725924 8.015798 9.050666 39 H 7.106551 9.648428 9.800271 5.768617 7.685534 40 H 4.913996 7.288269 7.977638 3.592732 5.782844 41 H 6.502487 4.497862 2.584180 2.245942 3.927264 42 H 8.762179 4.498407 2.586498 5.968666 5.893126 43 H 7.265000 2.557231 4.498852 5.744074 5.027252 44 H 3.697181 2.322661 6.407234 3.345404 2.051715 45 H 3.622452 3.890768 6.706723 2.571387 2.056593 46 H 4.225119 4.805214 5.411455 2.564166 5.211195 47 H 3.539545 4.577296 6.402696 3.901769 5.932278 48 H 4.648271 3.725633 4.679554 3.268538 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844682 6.685055 0.000000 9 N 9.800601 12.008830 7.607229 0.000000 10 C 1.318834 1.356036 6.146602 10.855176 0.000000 11 C 2.201665 1.318032 5.759854 11.721641 2.082380 12 C 2.439069 3.586825 3.289177 9.913023 3.466702 13 C 3.202041 4.418092 2.955680 9.964667 4.225428 14 C 4.645022 5.818809 2.463786 10.009261 5.716110 15 C 5.693742 6.888556 3.133564 10.287183 6.728302 16 C 4.967970 6.462352 1.301272 8.865905 6.185763 17 C 6.454836 8.095335 2.300780 7.744557 7.708660 18 C 5.732427 7.613920 1.376304 6.844106 7.037337 19 C 8.875097 11.091633 6.465482 1.159261 9.984224 20 C 6.211028 8.284321 2.455643 5.378069 7.506461 21 C 7.213170 9.245032 3.729031 4.819456 8.466458 22 C 7.956908 10.070598 4.867341 3.501111 9.165557 23 C 7.822227 10.031966 5.070938 2.586497 9.002248 24 C 6.908604 9.155157 4.228777 3.502166 8.105158 25 C 6.045242 8.245283 2.849413 4.821269 7.313415 26 C 3.632395 4.166415 4.412012 11.316105 4.266788 27 C 4.012334 4.538955 5.170776 11.532290 4.477005 28 C 4.977552 4.960438 6.513287 12.857293 5.135876 29 C 5.566580 5.072358 7.180491 13.915870 5.588327 30 C 5.295750 4.731813 6.659310 13.745454 5.415170 31 C 4.379669 4.266379 5.336994 12.507552 4.775128 32 H 2.094258 2.144530 6.876218 10.879733 1.077355 33 H 3.224549 2.146541 6.090065 12.472476 3.140075 34 H 3.485807 5.403748 1.970502 8.147481 4.730764 35 H 5.066329 5.870423 3.315025 10.915242 6.009335 36 H 7.341695 8.952958 3.340348 7.705040 8.574186 37 H 7.604030 9.498344 4.074766 5.620174 8.837452 38 H 8.823270 10.887676 5.825359 3.481972 9.999555 39 H 7.091686 9.350276 4.862270 3.484480 8.222491 40 H 5.509725 7.694788 2.492161 5.633037 6.771658 41 H 3.961293 4.908520 4.923698 10.758058 4.542996 42 H 6.478391 5.758546 8.249020 14.924078 6.355021 43 H 6.050932 5.203947 7.413688 14.634340 6.075032 44 H 3.282401 3.901275 3.764703 10.637460 4.106548 45 H 2.613191 4.194676 2.693780 8.933699 3.810653 46 H 5.622788 7.070263 2.925500 9.532120 6.709253 47 H 6.653956 7.842344 3.442648 10.483800 7.719863 48 H 5.885568 6.796035 4.133429 11.228554 6.765428 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436316 1.547783 0.000000 14 C 4.696378 2.529180 1.560432 0.000000 15 C 5.865362 3.896806 2.549785 1.529047 0.000000 16 C 5.366274 2.891889 2.504235 1.499542 2.477738 17 C 7.055570 4.643971 4.773103 3.903977 4.683666 18 C 6.702924 4.263239 4.239923 3.656831 4.326620 19 C 10.730908 8.838397 8.884827 8.882447 9.191982 20 C 7.543682 5.242801 5.251827 4.913121 5.438538 21 C 8.526992 6.306732 6.508824 6.130940 6.726410 22 C 9.481668 7.379035 7.568516 7.321342 7.830202 23 C 9.563758 7.550173 7.588019 7.508989 7.869140 24 C 8.701035 6.691051 6.546009 6.559000 6.807610 25 C 7.655370 5.490846 5.291788 5.200808 5.507416 26 C 3.285393 2.527529 1.516868 2.516051 3.004685 27 C 4.012955 3.634664 2.525448 3.555497 3.569365 28 C 4.594262 4.770253 3.793312 4.696532 4.573522 29 C 4.610224 5.105791 4.333937 5.072113 5.081781 30 C 3.982735 4.384469 3.832074 4.406080 4.702687 31 C 3.267995 3.082677 2.547075 3.133268 3.707954 32 H 3.122398 4.452601 5.121446 6.637240 7.566274 33 H 1.077265 2.825046 3.696273 4.708096 5.894007 34 H 4.693605 2.632547 1.919702 2.485204 3.015899 35 H 4.637694 2.754617 2.157689 1.089726 2.154199 36 H 7.921223 5.584554 5.822974 4.937064 5.689259 37 H 8.699836 6.482693 6.813198 6.306012 7.011209 38 H 10.306172 8.250329 8.534680 8.253748 8.806863 39 H 9.006958 7.137769 6.876260 7.026586 7.142733 40 H 7.115723 4.987040 4.558880 4.567105 4.734432 41 H 4.517758 3.892140 2.721474 3.781399 3.656758 42 H 5.433601 6.152781 5.413272 6.115518 6.038220 43 H 4.441316 5.042813 4.676275 5.094425 5.453781 44 H 2.642317 1.086435 2.182589 2.664608 4.135039 45 H 3.274049 1.087406 2.157156 2.844979 4.211322 46 H 6.178735 4.173372 2.770777 2.157402 1.088295 47 H 6.753100 4.686828 3.498804 2.163998 1.088418 48 H 5.816556 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598631 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713988 3.015914 2.496426 3.708662 1.398727 22 C 5.964504 4.393016 3.763987 2.446815 2.417087 23 C 6.305803 5.195765 4.257615 1.427237 2.791573 24 C 5.520896 4.937783 3.753298 2.446974 2.417452 25 C 4.140233 3.760639 2.478907 3.709735 1.398107 26 C 3.835226 6.192165 5.724319 10.263400 6.737373 27 C 4.829022 7.189602 6.533417 10.541568 7.367422 28 C 6.072251 8.468130 7.877778 11.884948 8.743557 29 C 6.522443 8.910949 8.509079 12.905196 9.520549 30 C 5.828073 8.133094 7.910509 12.686974 9.048362 31 C 4.498947 6.780105 6.559996 11.430308 7.715596 32 H 7.054991 8.491497 7.722534 10.091711 8.026186 33 H 5.476289 7.188374 7.020949 11.444622 8.013704 34 H 2.477795 4.222193 3.211612 7.092534 3.809383 35 H 2.117408 4.259054 4.326420 9.774868 5.691087 36 H 3.478919 1.076091 2.207046 6.598471 2.933861 37 H 4.824924 2.719831 2.721746 4.570931 2.155494 38 H 6.851604 5.051567 4.634997 2.666802 3.396735 39 H 6.157434 5.875399 4.619373 2.667673 3.397083 40 H 3.755494 4.031174 2.676362 4.581131 2.144025 41 H 4.849687 7.105759 6.273065 9.809494 6.926046 42 H 7.579713 9.970715 9.581139 13.927790 10.589092 43 H 6.472938 8.681437 8.600562 13.558820 9.809223 44 H 3.045698 4.663166 4.600442 9.538719 5.745211 45 H 2.629417 3.927522 3.453229 7.856573 4.313504 46 H 2.745255 4.784260 4.142020 8.473444 5.015589 47 H 2.699371 4.527239 4.395815 9.380050 5.560165 48 H 3.427709 5.714055 5.375582 10.150991 6.475625 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782291 2.404398 1.382375 0.000000 26 C 8.015914 9.055270 9.003814 7.891227 6.680174 27 C 8.708983 9.622365 9.375598 8.147222 7.054301 28 C 10.085917 11.003946 10.739458 9.492773 8.420467 29 C 10.820850 11.835734 11.699297 10.512285 9.362619 30 C 10.278494 11.387198 11.411158 10.322170 9.090526 31 C 8.922172 10.050157 10.129325 9.089877 7.830298 32 H 8.945929 9.509466 9.230346 8.339555 7.699720 33 H 8.979027 10.029845 10.218236 9.385264 8.257446 34 H 5.153460 6.031269 5.848693 4.709233 3.525515 35 H 6.801677 8.063666 8.378199 7.512117 6.140202 36 H 2.910887 4.235712 5.266986 5.287554 4.292792 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150517 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290057 9.091654 8.712544 7.427738 6.432345 42 H 11.895518 12.901774 12.739632 11.533211 10.403159 43 H 10.988171 12.147130 12.256041 11.217125 9.955620 44 H 6.706061 7.876871 8.209138 7.450286 6.202383 45 H 5.305814 6.352973 6.569287 5.800821 4.634860 46 H 6.365116 7.340208 7.213000 6.060431 4.840760 47 H 6.750577 7.894999 8.042816 7.080928 5.780471 48 H 7.781868 8.869198 8.853059 7.736143 6.466575 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385749 1.380328 32 H 5.149635 5.149248 5.730212 6.281053 6.275914 33 H 3.380905 4.288206 4.715975 4.429859 3.545398 34 H 3.182047 3.591197 4.972925 5.854771 5.615181 35 H 2.708618 3.937672 4.875912 4.948124 4.036925 36 H 7.235134 8.258238 9.529977 9.937618 9.111301 37 H 8.324005 9.154092 10.513247 11.133283 10.468577 38 H 10.034919 10.648853 12.031295 12.830920 12.334193 39 H 8.109389 8.183244 9.480707 10.594525 10.544399 40 H 5.853420 6.107301 7.455453 8.452909 8.277074 41 H 2.141461 1.078118 2.141906 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400768 3.862819 3.371302 2.159251 1.079847 44 H 2.896231 4.194359 5.172793 5.233392 4.260439 45 H 3.444036 4.433394 5.669206 6.124979 5.452128 46 H 3.360002 3.612946 4.718058 5.485954 5.324528 47 H 3.996494 4.612447 5.524006 5.913595 5.448411 48 H 2.664217 3.039704 3.796367 4.215544 3.950408 31 32 33 34 35 31 C 0.000000 32 H 5.733502 0.000000 33 H 2.922994 4.152119 0.000000 34 H 4.416674 5.373878 5.236174 0.000000 35 H 2.802295 7.008363 4.401454 3.493622 0.000000 36 H 7.761633 9.337869 8.024389 5.258283 5.199081 37 H 9.094291 9.389663 9.049173 5.699776 6.827049 38 H 10.982683 10.326600 10.833266 7.060558 8.936080 39 H 9.384632 8.349562 9.759147 4.970015 8.039357 40 H 7.073585 7.171810 7.730678 2.701208 5.585699 41 H 3.358152 5.069563 4.986147 3.153179 4.414158 42 H 3.376682 6.966426 5.203436 6.903963 5.945640 43 H 2.129215 6.955995 3.776892 6.532769 4.528226 44 H 2.969385 5.152374 2.546138 3.532452 2.452460 45 H 4.131319 4.677431 3.708987 2.391555 3.254597 46 H 4.352973 7.437633 6.384538 2.558641 3.053945 47 H 4.501065 8.581890 6.690653 3.844829 2.509811 48 H 3.199774 7.601574 5.768420 3.657283 2.478302 36 37 38 39 40 36 H 0.000000 37 H 2.266488 0.000000 38 H 4.687848 2.450183 0.000000 39 H 6.302272 4.943056 4.290438 0.000000 40 H 4.766388 4.285163 4.942096 2.466783 0.000000 41 H 8.179009 8.846177 10.141878 7.359677 5.433480 42 H 10.992789 12.211368 13.901713 11.576811 9.474464 43 H 9.606768 11.093486 13.060347 11.493225 9.188454 44 H 5.523683 6.714036 8.682951 7.990023 5.784094 45 H 4.824701 5.494415 7.201993 6.325325 4.279364 46 H 5.801815 6.805589 8.361146 6.284900 3.967182 47 H 5.430305 6.940071 8.820094 7.494067 5.126246 48 H 6.718572 8.074001 9.858507 7.989542 5.623302 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517984 0.000000 44 H 4.653853 6.242864 4.712686 0.000000 45 H 4.477380 7.181872 6.118686 1.767529 0.000000 46 H 3.373983 6.437827 6.188006 4.650860 4.329035 47 H 4.722753 6.817265 6.074881 4.768521 4.904857 48 H 3.317556 5.104876 4.705936 4.427623 4.775497 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390042 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4043307069 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3644855597 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000032 0.000002 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2411. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1365 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1445. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2551 453. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000045 0.000004313 0.000001396 2 9 0.000002397 0.000003565 0.000001649 3 9 -0.000001780 -0.000001413 -0.000000792 4 8 -0.000000884 -0.000000884 -0.000000454 5 7 0.000003935 -0.000000812 0.000000253 6 7 0.000003654 -0.000002952 -0.000000431 7 7 0.000005652 -0.000002348 0.000000159 8 7 -0.000001183 0.000000858 0.000000242 9 7 -0.000003263 -0.000006289 -0.000002737 10 6 0.000004915 -0.000003753 -0.000000179 11 6 0.000004962 -0.000000412 0.000000746 12 6 0.000002356 0.000000406 0.000000539 13 6 0.000000523 0.000000566 0.000000235 14 6 -0.000000907 0.000002471 0.000000793 15 6 -0.000002962 0.000002811 0.000000411 16 6 -0.000000812 0.000002459 0.000000629 17 6 -0.000000333 0.000002886 0.000000908 18 6 -0.000000953 0.000001138 0.000000187 19 6 -0.000002823 -0.000005100 -0.000002175 20 6 -0.000001451 -0.000000440 -0.000000396 21 6 -0.000000940 -0.000000408 -0.000000364 22 6 -0.000001371 -0.000001895 -0.000000924 23 6 -0.000002466 -0.000003436 -0.000001702 24 6 -0.000002916 -0.000003575 -0.000001699 25 6 -0.000002507 -0.000002044 -0.000001076 26 6 0.000000257 0.000000942 0.000000340 27 6 -0.000000747 -0.000000348 -0.000000317 28 6 -0.000000690 -0.000000265 -0.000000092 29 6 0.000000273 0.000001266 0.000000441 30 6 0.000001383 0.000002511 0.000001002 31 6 0.000001322 0.000002237 0.000001121 32 1 0.000005186 -0.000005139 -0.000000848 33 1 0.000005407 0.000000708 0.000001265 34 1 -0.000000983 -0.000000926 -0.000000480 35 1 -0.000000034 0.000003843 0.000001283 36 1 -0.000000147 0.000003485 0.000001170 37 1 -0.000000184 0.000000832 0.000000247 38 1 -0.000001003 -0.000001846 -0.000000810 39 1 -0.000003688 -0.000004794 -0.000002276 40 1 -0.000002860 -0.000002096 -0.000001230 41 1 -0.000001588 -0.000001498 -0.000000821 42 1 0.000000263 0.000001345 0.000000503 43 1 0.000002191 0.000003637 0.000001626 44 1 0.000003096 0.000001860 0.000001182 45 1 0.000002398 0.000000008 0.000000454 46 1 -0.000003828 0.000001509 -0.000000164 47 1 -0.000003791 0.000004038 0.000000713 48 1 -0.000003122 0.000002979 0.000000474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006289 RMS 0.000002236 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 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= 3.64D-12 DEPred=-9.41D-12 R=-3.87D-01 Trust test=-3.87D-01 RLast= 8.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-3.07241953D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052724D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002447 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 -0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 -0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65389 -0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 -0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 -0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 -0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05306 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 -0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 -0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 -0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 -0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 -0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 -0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 -0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 -0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85595 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.377378D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901840 8.101466 6.704197 2 9 0 -1.704621 11.027364 3.033249 3 9 0 2.317923 9.179447 -0.077774 4 8 0 1.178728 8.316899 4.486446 5 7 0 1.080398 11.284855 4.982749 6 7 0 2.362990 11.070277 5.339850 7 7 0 2.165364 13.019814 4.214710 8 7 0 -0.479053 7.325823 6.511559 9 7 0 3.573587 4.012776 12.031502 10 6 0 2.969499 12.137809 4.858347 11 6 0 0.983821 12.443675 4.310773 12 6 0 0.046628 10.313041 5.239233 13 6 0 0.063801 9.133617 4.237087 14 6 0 -1.256564 8.316969 4.394166 15 6 0 -1.258388 7.086941 3.485864 16 6 0 -1.425892 7.893474 5.822664 17 6 0 -2.170083 7.374653 8.070925 18 6 0 -0.876432 7.028209 7.795197 19 6 0 2.818874 4.523992 11.315294 20 6 0 0.069649 6.386335 8.713029 21 6 0 -0.205991 6.278592 10.080088 22 6 0 0.689041 5.667153 10.935964 23 6 0 1.889059 5.153218 10.434090 24 6 0 2.177856 5.258772 9.070995 25 6 0 1.273027 5.869933 8.223218 26 6 0 0.190199 9.631057 2.809689 27 6 0 1.219916 9.176783 1.992222 28 6 0 1.314260 9.633884 0.690920 29 6 0 0.417206 10.536742 0.151826 30 6 0 -0.612056 11.000291 0.959354 31 6 0 -0.703510 10.541401 2.257954 32 1 0 4.029051 12.287943 4.982852 33 1 0 0.047243 12.817224 3.931585 34 1 0 1.001548 7.861353 5.326689 35 1 0 -2.084777 8.971392 4.123434 36 1 0 -2.727156 7.231285 8.980368 37 1 0 -1.121329 6.686788 10.484315 38 1 0 0.469756 5.590340 11.990850 39 1 0 3.104868 4.860950 8.684488 40 1 0 1.490014 5.946586 7.168353 41 1 0 1.939324 8.473077 2.378990 42 1 0 0.526709 10.869013 -0.869539 43 1 0 -1.338837 11.711830 0.596625 44 1 0 -0.907932 10.830786 5.206130 45 1 0 0.197130 9.919338 6.241630 46 1 0 -0.406012 6.452276 3.720470 47 1 0 -2.172328 6.512833 3.626469 48 1 0 -1.194027 7.384738 2.440858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844592 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649287 4.215697 4.782662 0.000000 5 N 5.381038 3.409279 5.618995 3.010772 0.000000 6 N 6.196267 4.676293 5.738285 3.116386 1.348558 7 N 7.487607 4.510266 5.761693 4.812972 2.185662 8 N 2.551202 5.225138 7.394478 2.798491 4.521403 9 N 9.328919 12.571097 13.225194 9.010477 10.429959 10 C 7.360153 5.139209 5.791524 4.236098 2.076466 11 C 6.299335 3.296320 5.629774 4.135109 1.343035 12 C 3.966188 2.905770 5.891891 2.415144 1.441834 13 C 3.993369 2.857066 4.868387 1.404375 2.493453 14 C 2.844226 3.065794 5.789566 2.437040 3.823110 15 C 3.753380 3.991356 5.465172 2.907490 5.033197 16 C 1.731700 4.204734 7.105283 2.957840 4.299815 17 C 1.712212 6.239962 9.476327 4.995083 5.949130 18 C 2.538591 6.273379 8.764440 4.102712 5.464255 19 C 8.172339 11.460722 12.317720 7.981817 9.425111 20 C 3.975781 7.546329 9.493915 4.777148 6.239560 21 C 4.689041 8.628711 10.861273 6.112362 7.259499 22 C 6.060376 9.844510 11.674412 6.989795 8.194663 23 C 6.749591 10.109034 11.264711 6.774062 8.244272 24 C 6.283786 9.208945 9.954461 5.600758 7.364228 25 C 4.971588 7.899447 8.997287 4.467662 6.313409 26 C 5.202648 2.364317 3.615052 2.348556 2.872228 27 C 6.351999 3.614043 2.343183 2.638608 3.661515 28 C 7.502220 4.067178 1.343407 4.019805 4.604367 29 C 7.738230 3.611850 2.346847 4.929153 4.933286 30 C 6.830045 2.344243 3.602206 4.779945 4.374138 31 C 5.527659 1.356269 4.054578 3.668434 3.340593 32 H 8.278096 6.185872 6.180667 4.913242 3.114602 33 H 6.214727 2.660758 5.870636 4.673441 2.126148 34 H 4.146278 4.754665 5.716506 0.972072 3.441639 35 H 2.843360 2.357974 6.089106 3.348225 4.013585 36 H 2.443089 7.129096 10.549791 6.052258 6.849077 37 H 4.411442 8.642870 11.384178 6.627364 7.500469 38 H 6.754415 10.701765 12.725922 8.015788 9.050628 39 H 7.106550 9.648438 9.800303 5.768636 7.685565 40 H 4.913994 7.288285 7.977668 3.592759 5.782887 41 H 6.502490 4.497863 2.584180 2.245944 3.927265 42 H 8.762177 4.498407 2.586498 5.968667 5.893112 43 H 7.264994 2.557231 4.498852 5.744075 5.027235 44 H 3.697169 2.322664 6.407238 3.345403 2.051715 45 H 3.622464 3.890769 6.706718 2.571384 2.056594 46 H 4.225118 4.805215 5.411464 2.564165 5.211199 47 H 3.539542 4.577297 6.402702 3.901768 5.932277 48 H 4.648268 3.725635 4.679560 3.268535 5.181229 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844693 6.685058 0.000000 9 N 9.800616 12.008833 7.607229 0.000000 10 C 1.318834 1.356036 6.146612 10.855194 0.000000 11 C 2.201665 1.318032 5.759850 11.721630 2.082381 12 C 2.439070 3.586825 3.289168 9.913006 3.466703 13 C 3.202032 4.418099 2.955678 9.964663 4.225425 14 C 4.645018 5.818810 2.463787 10.009262 5.716108 15 C 5.693734 6.888562 3.133570 10.287196 6.728300 16 C 4.967979 6.462352 1.301272 8.865906 6.185770 17 C 6.454856 8.095329 2.300780 7.744555 7.708672 18 C 5.732443 7.613918 1.376304 6.844106 7.037350 19 C 8.875112 11.091635 6.465482 1.159261 9.984241 20 C 6.211044 8.284319 2.455643 5.378069 7.506475 21 C 7.213166 9.245002 3.729028 4.819456 8.466448 22 C 7.956905 10.070571 4.867338 3.501110 9.165550 23 C 7.822242 10.031967 5.070938 2.586498 9.002265 24 C 6.908640 9.155187 4.228780 3.502167 8.105200 25 C 6.045280 8.245315 2.849417 4.821269 7.313457 26 C 3.632367 4.166418 4.412011 11.316105 4.266769 27 C 4.012300 4.538967 5.170779 11.532297 4.476985 28 C 4.977510 4.960443 6.513291 12.857302 5.135845 29 C 5.566536 5.072349 7.180493 13.915875 5.588287 30 C 5.295710 4.731795 6.659309 13.745452 5.415130 31 C 4.379636 4.266365 5.336991 12.507547 4.775098 32 H 2.094259 2.144530 6.876234 10.879766 1.077355 33 H 3.224549 2.146541 6.090052 12.472452 3.140075 34 H 3.485812 5.403766 1.970504 8.147481 4.730777 35 H 5.066322 5.870414 3.315025 10.915241 6.009327 36 H 7.341718 8.952950 3.340348 7.705036 8.574201 37 H 7.604010 9.498290 4.074760 5.620175 8.837421 38 H 8.823256 10.887632 5.825356 3.481971 9.999534 39 H 7.091737 9.350329 4.862274 3.484480 8.222552 40 H 5.509784 7.694847 2.492168 5.633037 6.771725 41 H 3.961266 4.908541 4.923704 10.758071 4.542987 42 H 6.478344 5.758535 8.249022 14.924085 6.354978 43 H 6.050892 5.203920 7.413686 14.634335 6.074989 44 H 3.282403 3.901270 3.764684 10.637432 4.106548 45 H 2.613200 4.194675 2.693772 8.933675 3.810658 46 H 5.622784 7.070277 2.925508 9.532136 6.709257 47 H 6.653952 7.842346 3.442656 10.483817 7.719862 48 H 5.885552 6.796039 4.133433 11.228568 6.765419 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436328 1.547783 0.000000 14 C 4.696380 2.529180 1.560433 0.000000 15 C 5.865371 3.896805 2.549785 1.529047 0.000000 16 C 5.366270 2.891887 2.504235 1.499542 2.477739 17 C 7.055554 4.643965 4.773102 3.903976 4.683668 18 C 6.702912 4.263228 4.239921 3.656831 4.326626 19 C 10.730896 8.838380 8.884823 8.882448 9.191994 20 C 7.543669 5.242786 5.251823 4.913122 5.438546 21 C 8.526951 6.306700 6.508810 6.130937 6.726422 22 C 9.481630 7.379004 7.568503 7.321340 7.830215 23 C 9.563745 7.550156 7.588015 7.508990 7.869151 24 C 8.701050 6.691051 6.546015 6.559004 6.807618 25 C 7.655388 5.490850 5.291796 5.200813 5.507422 26 C 3.285408 2.527528 1.516868 2.516052 3.004687 27 C 4.012980 3.634662 2.525448 3.555499 3.569370 28 C 4.594284 4.770251 3.793312 4.696534 4.573528 29 C 4.610236 5.105789 4.333937 5.072115 5.081787 30 C 3.982736 4.384466 3.832074 4.406080 4.702692 31 C 3.267996 3.082674 2.547075 3.133268 3.707957 32 H 3.122399 4.452602 5.121440 6.637237 7.566269 33 H 1.077265 2.825044 3.696291 4.708098 5.894021 34 H 4.693620 2.632544 1.919702 2.485207 3.015902 35 H 4.637687 2.754618 2.157690 1.089726 2.154199 36 H 7.921205 5.584549 5.822974 4.937064 5.689261 37 H 8.699771 6.482647 6.813175 6.306004 7.011221 38 H 10.306118 8.250289 8.534662 8.253744 8.806877 39 H 9.006994 7.137780 6.876274 7.026593 7.142740 40 H 7.115769 4.987063 4.558900 4.567113 4.734433 41 H 4.517788 3.892139 2.721474 3.781402 3.656762 42 H 5.433612 6.152778 5.413272 6.115520 6.038227 43 H 4.441309 5.042810 4.676275 5.094425 5.453785 44 H 2.642311 1.086435 2.182589 2.664602 4.135035 45 H 3.274044 1.087406 2.157157 2.844985 4.211325 46 H 6.178751 4.173372 2.770777 2.157402 1.088295 47 H 6.753105 4.686827 3.498804 2.163998 1.088418 48 H 5.816566 4.236164 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598629 5.684846 0.000000 20 C 3.586408 2.530903 1.466113 4.218809 0.000000 21 C 4.713986 3.015915 2.496426 3.708662 1.398727 22 C 5.964502 4.393016 3.763986 2.446815 2.417086 23 C 6.305803 5.195763 4.257615 1.427237 2.791573 24 C 5.520898 4.937780 3.753298 2.446975 2.417452 25 C 4.140235 3.760636 2.478907 3.709735 1.398107 26 C 3.835226 6.192164 5.724318 10.263400 6.737372 27 C 4.829024 7.189604 6.533420 10.541576 7.367426 28 C 6.072253 8.468131 7.877781 11.884957 8.743562 29 C 6.522444 8.910948 8.509079 12.905200 9.520550 30 C 5.828072 8.133089 7.910505 12.686971 9.048359 31 C 4.498945 6.780100 6.559991 11.430303 7.715591 32 H 7.055002 8.491519 7.722555 10.091744 8.026211 33 H 5.476277 7.188341 7.020923 11.444597 8.013678 34 H 2.477799 4.222198 3.211615 7.092535 3.809385 35 H 2.117408 4.259053 4.326419 9.774867 5.691085 36 H 3.478919 1.076091 2.207045 6.598468 2.933859 37 H 4.824918 2.719833 2.721745 4.570932 2.155494 38 H 6.851601 5.051568 4.634997 2.666802 3.396735 39 H 6.157437 5.875396 4.619373 2.667672 3.397083 40 H 3.755498 4.031169 2.676362 4.581131 2.144024 41 H 4.849691 7.105764 6.273071 9.809507 6.926054 42 H 7.579714 9.970714 9.581140 13.927795 10.589094 43 H 6.472936 8.681430 8.600556 13.558815 9.809217 44 H 3.045684 4.663146 4.600419 9.538691 5.745185 45 H 2.629422 3.927524 3.453221 7.856550 4.313488 46 H 2.745256 4.784264 4.142028 8.473460 5.015601 47 H 2.699372 4.527243 4.395823 9.380066 5.560176 48 H 3.427709 5.714057 5.375587 10.151004 6.475633 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015902 9.055259 9.003813 7.891237 6.680185 27 C 8.708978 9.622362 9.375605 8.147239 7.054318 28 C 10.085912 11.003944 10.739465 9.492790 8.420484 29 C 10.820841 11.835726 11.699300 10.512299 9.362634 30 C 10.278478 11.387184 11.411155 10.322179 9.090536 31 C 8.922154 10.050141 10.129320 9.089883 7.830306 32 H 8.945932 9.509473 9.230377 8.339610 7.699773 33 H 8.978971 10.029792 10.218211 9.385267 8.257452 34 H 5.153453 6.031263 5.848693 4.709242 3.525527 35 H 6.801671 8.063660 8.378197 7.512120 6.140206 36 H 2.910890 4.235713 5.266983 5.287548 4.292787 37 H 1.080678 2.126283 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290057 9.091656 8.712555 7.427758 6.432365 42 H 11.895509 12.901767 12.739636 11.533227 10.403174 43 H 10.988152 12.147112 12.256036 11.217132 9.955628 44 H 6.706016 7.876828 8.209110 7.450276 6.202376 45 H 5.305780 6.352939 6.569265 5.800816 4.634861 46 H 6.365133 7.340225 7.213015 6.060441 4.840768 47 H 6.750596 7.895019 8.042830 7.080935 5.780476 48 H 7.781877 8.869209 8.853070 7.736152 6.466582 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380329 32 H 5.149609 5.149217 5.730166 6.280999 6.275864 33 H 3.380939 4.288252 4.716025 4.429903 3.545431 34 H 3.182048 3.591199 4.972928 5.854773 5.615182 35 H 2.708616 3.937671 4.875911 4.948122 4.036923 36 H 7.235133 8.258241 9.529978 9.937616 9.111297 37 H 8.323983 9.154078 10.513232 11.133263 10.468550 38 H 10.034903 10.648845 12.031287 12.830906 12.334172 39 H 8.109407 8.183269 9.480733 10.594548 10.544417 40 H 5.853444 6.107329 7.455481 8.452935 8.277096 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371301 2.159251 1.079847 44 H 2.896234 4.194362 5.172798 5.233397 4.260444 45 H 3.444034 4.433390 5.669201 6.124976 5.452126 46 H 3.360006 3.612952 4.718066 5.485961 5.324534 47 H 3.996496 4.612452 5.524011 5.913600 5.448415 48 H 2.664220 3.039707 3.796373 4.215551 3.950414 31 32 33 34 35 31 C 0.000000 32 H 5.733465 0.000000 33 H 2.923019 4.152120 0.000000 34 H 4.416674 5.373891 5.236188 0.000000 35 H 2.802293 7.008353 4.401447 3.493624 0.000000 36 H 7.761627 9.337894 8.024351 5.258288 5.199079 37 H 9.094263 9.389646 9.049092 5.699764 6.827037 38 H 10.982660 10.326593 10.833195 7.060549 8.936072 39 H 9.384647 8.349638 9.759173 4.970029 8.039363 40 H 7.073606 7.171886 7.730713 2.701233 5.585707 41 H 3.358152 5.069543 4.986194 3.153182 4.414158 42 H 3.376682 6.966365 5.203480 6.903965 5.945638 43 H 2.129216 6.955941 3.776913 6.532769 4.528224 44 H 2.969389 5.152375 2.546127 3.532446 2.452456 45 H 4.131318 4.677438 3.708977 2.391549 3.254605 46 H 4.352976 7.437635 6.384558 2.558645 3.053945 47 H 4.501068 8.581887 6.690660 3.844833 2.509811 48 H 3.199778 7.601559 5.768442 3.657285 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266498 0.000000 38 H 4.687851 2.450184 0.000000 39 H 6.302265 4.943056 4.290438 0.000000 40 H 4.766380 4.285162 4.942096 2.466784 0.000000 41 H 8.179014 8.846169 10.141876 7.359705 5.433511 42 H 10.992788 12.211348 13.901699 11.576837 9.474490 43 H 9.606761 11.093456 13.060322 11.493241 9.188474 44 H 5.523663 6.713977 8.682898 7.990024 5.784106 45 H 4.824704 5.494369 7.201950 6.325329 4.279384 46 H 5.801819 6.805606 8.361166 6.284908 3.967183 47 H 5.430308 6.940094 8.820118 7.494069 5.126240 48 H 6.718574 8.074009 9.858519 7.989551 5.623306 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653856 6.242869 4.712691 0.000000 45 H 4.477376 7.181868 6.118684 1.767529 0.000000 46 H 3.373990 6.437835 6.188011 4.650856 4.329036 47 H 4.722757 6.817271 6.074885 4.768515 4.904862 48 H 3.317558 5.104883 4.705942 4.427621 4.775499 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390045 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4046930068 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3648478548 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000040 -0.000000 -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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2787. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2007 1035. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3298. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1304 830. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000016 0.000004323 0.000001544 2 9 0.000002390 0.000003509 0.000001624 3 9 -0.000001746 -0.000001444 -0.000000809 4 8 -0.000000632 -0.000001037 -0.000000500 5 7 0.000003453 -0.000001122 0.000000446 6 7 0.000003512 -0.000002765 -0.000000221 7 7 0.000006015 -0.000002272 0.000000408 8 7 -0.000001216 0.000000936 -0.000000043 9 7 -0.000003246 -0.000006328 -0.000002726 10 6 0.000004866 -0.000003453 -0.000000617 11 6 0.000005152 -0.000000878 0.000000545 12 6 0.000002506 0.000000535 0.000000632 13 6 0.000000014 0.000000846 0.000000344 14 6 -0.000000725 0.000002592 0.000000652 15 6 -0.000003083 0.000002773 0.000000406 16 6 -0.000000640 0.000002405 0.000000757 17 6 -0.000000411 0.000002959 0.000000957 18 6 -0.000001048 0.000001146 0.000000249 19 6 -0.000002917 -0.000004989 -0.000002290 20 6 -0.000001491 -0.000000461 -0.000000459 21 6 -0.000000966 -0.000000404 -0.000000235 22 6 -0.000001464 -0.000001910 -0.000000896 23 6 -0.000002333 -0.000003544 -0.000001536 24 6 -0.000002918 -0.000003527 -0.000001747 25 6 -0.000002402 -0.000002054 -0.000001176 26 6 0.000000318 0.000000821 0.000000388 27 6 -0.000000757 -0.000000428 -0.000000205 28 6 -0.000000800 -0.000000095 -0.000000299 29 6 0.000000322 0.000001189 0.000000500 30 6 0.000001332 0.000002483 0.000001181 31 6 0.000001344 0.000002369 0.000000914 32 1 0.000005122 -0.000005185 -0.000000831 33 1 0.000005401 0.000000896 0.000001222 34 1 -0.000001043 -0.000000922 -0.000000510 35 1 0.000000000 0.000003770 0.000001308 36 1 -0.000000125 0.000003474 0.000001152 37 1 -0.000000174 0.000000770 0.000000242 38 1 -0.000001024 -0.000001864 -0.000000818 39 1 -0.000003651 -0.000004782 -0.000002295 40 1 -0.000002843 -0.000002084 -0.000001217 41 1 -0.000001557 -0.000001525 -0.000000762 42 1 0.000000275 0.000001329 0.000000513 43 1 0.000002186 0.000003632 0.000001632 44 1 0.000003265 0.000001850 0.000001210 45 1 0.000002371 -0.000000032 0.000000390 46 1 -0.000003787 0.000001499 -0.000000166 47 1 -0.000003747 0.000004068 0.000000709 48 1 -0.000003083 0.000002929 0.000000434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006328 RMS 0.000002236 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 0.000000048 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= -7.28D-12 DEPred=-1.38D-11 R= 5.28D-01 Trust test= 5.28D-01 RLast= 9.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-3.84763272D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052725D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002681 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65389 R6 1.83695 -0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 -0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05306 R20 2.05490 -0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 -0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 -0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 -0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 -0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 -0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 -0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 -0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85595 -0.00000 0.00000 -0.00000 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D102 -0.01043 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D103 -0.00195 -0.00000 0.00000 0.00000 0.00000 -0.00195 D104 3.13706 -0.00000 0.00000 0.00000 0.00000 3.13706 D105 0.02911 -0.00000 0.00000 0.00000 0.00000 0.02911 D106 -3.13400 0.00000 0.00000 0.00000 0.00000 -3.13400 D107 -3.11849 -0.00000 0.00000 -0.00000 -0.00000 -3.11849 D108 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D109 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D110 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D111 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D112 -3.14010 0.00000 0.00000 -0.00000 -0.00000 -3.14010 D113 -3.13831 -0.00000 0.00000 -0.00000 -0.00000 -3.13831 D114 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00169 D115 0.00455 0.00000 0.00000 -0.00000 -0.00000 0.00455 D116 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D117 -0.00481 -0.00000 0.00000 -0.00000 -0.00000 -0.00481 D118 3.13355 0.00000 0.00000 0.00000 0.00000 3.13356 D119 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12212 0.00000 0.00000 0.00000 0.00000 3.12212 D122 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D123 -0.01631 0.00000 0.00000 0.00000 0.00000 -0.01631 D124 -3.13658 -0.00000 0.00000 0.00000 0.00000 -3.13658 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=-1.694712D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901838 8.101485 6.704210 2 9 0 -1.704631 11.027363 3.033234 3 9 0 2.317920 9.179427 -0.077769 4 8 0 1.178726 8.316919 4.486456 5 7 0 1.080397 11.284866 4.982750 6 7 0 2.362979 11.070292 5.339893 7 7 0 2.165393 13.019799 4.214694 8 7 0 -0.479054 7.325833 6.511565 9 7 0 3.573592 4.012754 12.031483 10 6 0 2.969505 12.137809 4.858378 11 6 0 0.983845 12.443666 4.310738 12 6 0 0.046618 10.313060 5.239228 13 6 0 0.063795 9.133630 4.237090 14 6 0 -1.256567 8.316978 4.394173 15 6 0 -1.258387 7.086946 3.485877 16 6 0 -1.425893 7.893488 5.822673 17 6 0 -2.170080 7.374666 8.070935 18 6 0 -0.876431 7.028217 7.795203 19 6 0 2.818879 4.523975 11.315280 20 6 0 0.069650 6.386336 8.713030 21 6 0 -0.206002 6.278557 10.080084 22 6 0 0.689030 5.667111 10.935954 23 6 0 1.889062 5.153208 10.434081 24 6 0 2.177872 5.258798 9.070992 25 6 0 1.273041 5.869964 8.223220 26 6 0 0.190193 9.631059 2.809688 27 6 0 1.219912 9.176780 1.992226 28 6 0 1.314256 9.633870 0.690920 29 6 0 0.417200 10.536720 0.151818 30 6 0 -0.612064 11.000274 0.959340 31 6 0 -0.703518 10.541396 2.257944 32 1 0 4.029055 12.287942 4.982910 33 1 0 0.047279 12.817211 3.931515 34 1 0 1.001542 7.861372 5.326698 35 1 0 -2.084783 8.971397 4.123439 36 1 0 -2.727152 7.231300 8.980379 37 1 0 -1.121351 6.686726 10.484311 38 1 0 0.469735 5.590269 11.990837 39 1 0 3.104895 4.861001 8.684485 40 1 0 1.490039 5.946645 7.168359 41 1 0 1.939320 8.473080 2.379002 42 1 0 0.526703 10.868982 -0.869551 43 1 0 -1.338847 11.711808 0.596604 44 1 0 -0.907939 10.830811 5.206113 45 1 0 0.197108 9.919363 6.241629 46 1 0 -0.406008 6.452286 3.720485 47 1 0 -2.172324 6.512836 3.626485 48 1 0 -1.194027 7.384737 2.440868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844598 0.000000 3 F 8.625722 5.410557 0.000000 4 O 4.649284 4.215698 4.782660 0.000000 5 N 5.381035 3.409296 5.619002 3.010761 0.000000 6 N 6.196247 4.676320 5.738333 3.116388 1.348558 7 N 7.487612 4.510292 5.761681 4.812946 2.185662 8 N 2.551202 5.225146 7.394471 2.798491 4.521405 9 N 9.328920 12.571112 13.225174 9.010475 10.429970 10 C 7.360142 5.139240 5.791557 4.236085 2.076466 11 C 6.299348 3.296336 5.629743 4.135082 1.343035 12 C 3.966186 2.905772 5.891893 2.415143 1.441834 13 C 3.993367 2.857066 4.868387 1.404376 2.493452 14 C 2.844227 3.065796 5.789563 2.437040 3.823111 15 C 3.753384 3.991354 5.465164 2.907492 5.033197 16 C 1.731700 4.204740 7.105279 2.957838 4.299814 17 C 1.712212 6.239973 9.476322 4.995080 5.949130 18 C 2.538591 6.273391 8.764433 4.102710 5.464259 19 C 8.172340 11.460737 12.317702 7.981815 9.425121 20 C 3.975781 7.546343 9.493905 4.777146 6.239566 21 C 4.689042 8.628739 10.861271 6.112370 7.259529 22 C 6.060377 9.844537 11.674406 6.989801 8.194692 23 C 6.749592 10.109049 11.264695 6.774060 8.244282 24 C 6.283787 9.208946 9.954435 5.600747 7.364215 25 C 4.971589 7.899446 8.997263 4.467649 6.313392 26 C 5.202649 2.364317 3.615052 2.348555 2.872235 27 C 6.351998 3.614043 2.343183 2.638606 3.661519 28 C 7.502220 4.067178 1.343407 4.019804 4.604376 29 C 7.738232 3.611850 2.346847 4.929151 4.933301 30 C 6.830050 2.344242 3.602206 4.779945 4.374156 31 C 5.527663 1.356269 4.054578 3.668433 3.340608 32 H 8.278078 6.185907 6.180722 4.913234 3.114602 33 H 6.214757 2.660762 5.870574 4.673410 2.126149 34 H 4.146272 4.754666 5.716501 0.972072 3.441632 35 H 2.843362 2.357978 6.089107 3.348225 4.013591 36 H 2.443089 7.129108 10.549787 6.052255 6.849077 37 H 4.411444 8.642910 11.384186 6.627379 7.500518 38 H 6.754416 10.701799 12.725922 8.015798 9.050670 39 H 7.106551 9.648430 9.800267 5.768617 7.685537 40 H 4.913996 7.288270 7.977634 3.592731 5.782845 41 H 6.502486 4.497862 2.584180 2.245942 3.927263 42 H 8.762179 4.498407 2.586498 5.968665 5.893128 43 H 7.265000 2.557231 4.498852 5.744074 5.027255 44 H 3.697181 2.322661 6.407234 3.345404 2.051715 45 H 3.622448 3.890768 6.706724 2.571387 2.056592 46 H 4.225120 4.805213 5.411453 2.564166 5.211194 47 H 3.539546 4.577296 6.402695 3.901769 5.932278 48 H 4.648271 3.725632 4.679553 3.268539 5.181232 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844681 6.685055 0.000000 9 N 9.800602 12.008833 7.607229 0.000000 10 C 1.318834 1.356036 6.146601 10.855177 0.000000 11 C 2.201665 1.318032 5.759855 11.721646 2.082380 12 C 2.439070 3.586825 3.289179 9.913028 3.466702 13 C 3.202043 4.418091 2.955681 9.964668 4.225428 14 C 4.645022 5.818809 2.463786 10.009260 5.716110 15 C 5.693743 6.888555 3.133563 10.287180 6.728302 16 C 4.967968 6.462352 1.301272 8.865905 6.185762 17 C 6.454832 8.095335 2.300780 7.744557 7.708657 18 C 5.732424 7.613921 1.376304 6.844106 7.037336 19 C 8.875098 11.091636 6.465481 1.159261 9.984224 20 C 6.211026 8.284322 2.455643 5.378069 7.506460 21 C 7.213168 9.245034 3.729031 4.819456 8.466457 22 C 7.956907 10.070601 4.867340 3.501111 9.165556 23 C 7.822227 10.031968 5.070938 2.586497 9.002248 24 C 6.908605 9.155158 4.228777 3.502166 8.105158 25 C 6.045241 8.245284 2.849413 4.821269 7.313414 26 C 3.632399 4.166415 4.412012 11.316105 4.266790 27 C 4.012339 4.538953 5.170775 11.532288 4.477008 28 C 4.977558 4.960437 6.513286 12.857291 5.135881 29 C 5.566586 5.072359 7.180491 13.915869 5.588333 30 C 5.295756 4.731815 6.659310 13.745454 5.415175 31 C 4.379674 4.266381 5.336995 12.507554 4.775133 32 H 2.094258 2.144530 6.876217 10.879732 1.077355 33 H 3.224549 2.146541 6.090067 12.472483 3.140075 34 H 3.485807 5.403746 1.970501 8.147481 4.730763 35 H 5.066330 5.870424 3.315025 10.915242 6.009337 36 H 7.341691 8.952958 3.340348 7.705040 8.574183 37 H 7.604028 9.498347 4.074766 5.620174 8.837451 38 H 8.823269 10.887680 5.825359 3.481972 9.999555 39 H 7.091687 9.350277 4.862269 3.484480 8.222491 40 H 5.509725 7.694787 2.492161 5.633037 6.771657 41 H 3.961297 4.908516 4.923696 10.758055 4.542998 42 H 6.478397 5.758547 8.249019 14.924077 6.355028 43 H 6.050937 5.203951 7.413689 14.634341 6.075038 44 H 3.282400 3.901275 3.764707 10.637467 4.106548 45 H 2.613190 4.194677 2.693782 8.933705 3.810652 46 H 5.622789 7.070260 2.925499 9.532115 6.709252 47 H 6.653957 7.842343 3.442646 10.483795 7.719864 48 H 5.885571 6.796034 4.133428 11.228551 6.765430 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436314 1.547783 0.000000 14 C 4.696377 2.529180 1.560432 0.000000 15 C 5.865361 3.896806 2.549785 1.529047 0.000000 16 C 5.366275 2.891890 2.504235 1.499542 2.477738 17 C 7.055572 4.643971 4.773103 3.903977 4.683665 18 C 6.702926 4.263240 4.239924 3.656831 4.326619 19 C 10.730912 8.838401 8.884828 8.882446 9.191979 20 C 7.543685 5.242804 5.251827 4.913121 5.438536 21 C 8.526996 6.306736 6.508825 6.130940 6.726409 22 C 9.481672 7.379039 7.568517 7.321342 7.830199 23 C 9.563762 7.550177 7.588020 7.508989 7.869137 24 C 8.701037 6.691055 6.546010 6.558999 6.807607 25 C 7.655372 5.490849 5.291788 5.200807 5.507413 26 C 3.285391 2.527529 1.516868 2.516051 3.004684 27 C 4.012951 3.634664 2.525448 3.555496 3.569365 28 C 4.594258 4.770253 3.793312 4.696532 4.573521 29 C 4.610222 5.105791 4.333937 5.072113 5.081780 30 C 3.982734 4.384469 3.832074 4.406080 4.702687 31 C 3.267994 3.082677 2.547075 3.133268 3.707954 32 H 3.122398 4.452602 5.121447 6.637240 7.566275 33 H 1.077265 2.825046 3.696271 4.708095 5.894005 34 H 4.693603 2.632548 1.919702 2.485204 3.015898 35 H 4.637694 2.754617 2.157689 1.089726 2.154199 36 H 7.921225 5.584555 5.822974 4.937064 5.689259 37 H 8.699841 6.482696 6.813199 6.306012 7.011208 38 H 10.306177 8.250333 8.534681 8.253748 8.806861 39 H 9.006960 7.137773 6.876261 7.026585 7.142729 40 H 7.115724 4.987043 4.558880 4.567103 4.734428 41 H 4.517754 3.892139 2.721473 3.781399 3.656757 42 H 5.433599 6.152781 5.413272 6.115518 6.038219 43 H 4.441317 5.042813 4.676275 5.094425 5.453780 44 H 2.642318 1.086435 2.182589 2.664609 4.135040 45 H 3.274050 1.087406 2.157156 2.844978 4.211321 46 H 6.178732 4.173372 2.770777 2.157402 1.088295 47 H 6.753100 4.686828 3.498804 2.163998 1.088418 48 H 5.816554 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598631 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713988 3.015914 2.496426 3.708662 1.398727 22 C 5.964504 4.393017 3.763987 2.446815 2.417087 23 C 6.305803 5.195765 4.257615 1.427237 2.791573 24 C 5.520896 4.937783 3.753298 2.446974 2.417452 25 C 4.140232 3.760639 2.478907 3.709735 1.398107 26 C 3.835226 6.192165 5.724319 10.263400 6.737373 27 C 4.829021 7.189601 6.533416 10.541567 7.367421 28 C 6.072251 8.468129 7.877777 11.884946 8.743556 29 C 6.522443 8.910949 8.509079 12.905195 9.520548 30 C 5.828074 8.133094 7.910509 12.686974 9.048363 31 C 4.498947 6.780106 6.559997 11.430309 7.715597 32 H 7.054990 8.491493 7.722531 10.091710 8.026184 33 H 5.476291 7.188378 7.020952 11.444628 8.013709 34 H 2.477794 4.222192 3.211612 7.092534 3.809383 35 H 2.117408 4.259055 4.326421 9.774868 5.691087 36 H 3.478919 1.076091 2.207046 6.598471 2.933861 37 H 4.824924 2.719831 2.721746 4.570931 2.155494 38 H 6.851604 5.051567 4.634997 2.666802 3.396735 39 H 6.157433 5.875399 4.619373 2.667672 3.397083 40 H 3.755494 4.031174 2.676362 4.581130 2.144025 41 H 4.849686 7.105757 6.273063 9.809491 6.926044 42 H 7.579713 9.970715 9.581139 13.927788 10.589092 43 H 6.472939 8.681438 8.600563 13.558821 9.809224 44 H 3.045700 4.663169 4.600446 9.538725 5.745216 45 H 2.629416 3.927521 3.453231 7.856579 4.313508 46 H 2.745255 4.784260 4.142019 8.473440 5.015586 47 H 2.699370 4.527238 4.395813 9.380045 5.560161 48 H 3.427709 5.714055 5.375582 10.150988 6.475623 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782291 2.404397 1.382375 0.000000 26 C 8.015915 9.055270 9.003814 7.891226 6.680174 27 C 8.708982 9.622364 9.375597 8.147220 7.054300 28 C 10.085916 11.003945 10.739456 9.492771 8.420465 29 C 10.820851 11.835734 11.699296 10.512283 9.362618 30 C 10.278495 11.387199 11.411158 10.322170 9.090526 31 C 8.922174 10.050159 10.129326 9.089877 7.830298 32 H 8.945926 9.509463 9.230345 8.339553 7.699718 33 H 8.979034 10.029852 10.218242 9.385268 8.257449 34 H 5.153459 6.031269 5.848692 4.709233 3.525515 35 H 6.801678 8.063666 8.378199 7.512117 6.140202 36 H 2.910887 4.235713 5.266986 5.287554 4.292793 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398984 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290055 9.091651 8.712541 7.427735 6.432342 42 H 11.895518 12.901774 12.739631 11.533209 10.403157 43 H 10.988173 12.147131 12.256042 11.217125 9.955620 44 H 6.706066 7.876877 8.209144 7.450292 6.202387 45 H 5.305818 6.352978 6.569292 5.800826 4.634864 46 H 6.365114 7.340205 7.212996 6.060427 4.840757 47 H 6.750574 7.894995 8.042811 7.080923 5.780467 48 H 7.781866 8.869196 8.853057 7.736140 6.466572 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385749 1.380328 32 H 5.149639 5.149253 5.730219 6.281061 6.275921 33 H 3.380899 4.288199 4.715967 4.429852 3.545393 34 H 3.182046 3.591196 4.972924 5.854770 5.615180 35 H 2.708618 3.937672 4.875912 4.948124 4.036925 36 H 7.235134 8.258238 9.529976 9.937618 9.111302 37 H 8.324006 9.154092 10.513247 11.133284 10.468579 38 H 10.034920 10.648852 12.031294 12.830920 12.334195 39 H 8.109388 8.183241 9.480704 10.594522 10.544398 40 H 5.853419 6.107299 7.455451 8.452907 8.277072 41 H 2.141461 1.078118 2.141906 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400768 3.862819 3.371302 2.159251 1.079847 44 H 2.896230 4.194358 5.172793 5.233391 4.260439 45 H 3.444036 4.433394 5.669206 6.124979 5.452128 46 H 3.360001 3.612944 4.718056 5.485952 5.324527 47 H 3.996494 4.612447 5.524005 5.913594 5.448411 48 H 2.664218 3.039704 3.796367 4.215543 3.950407 31 32 33 34 35 31 C 0.000000 32 H 5.733508 0.000000 33 H 2.922990 4.152119 0.000000 34 H 4.416674 5.373876 5.236172 0.000000 35 H 2.802295 7.008364 4.401455 3.493622 0.000000 36 H 7.761633 9.337864 8.024394 5.258282 5.199081 37 H 9.094294 9.389660 9.049181 5.699776 6.827050 38 H 10.982685 10.326598 10.833274 7.060557 8.936081 39 H 9.384632 8.349562 9.759150 4.970015 8.039356 40 H 7.073585 7.171808 7.730679 2.701208 5.585698 41 H 3.358152 5.069566 4.986140 3.153177 4.414158 42 H 3.376682 6.966435 5.203429 6.903962 5.945640 43 H 2.129215 6.956003 3.776889 6.532769 4.528227 44 H 2.969385 5.152374 2.546140 3.532454 2.452461 45 H 4.131319 4.677430 3.708989 2.391556 3.254596 46 H 4.352971 7.437633 6.384534 2.558640 3.053945 47 H 4.501066 8.581890 6.690652 3.844828 2.509811 48 H 3.199774 7.601577 5.768417 3.657283 2.478302 36 37 38 39 40 36 H 0.000000 37 H 2.266488 0.000000 38 H 4.687849 2.450182 0.000000 39 H 6.302272 4.943056 4.290438 0.000000 40 H 4.766388 4.285163 4.942096 2.466783 0.000000 41 H 8.179007 8.846175 10.141876 7.359673 5.433477 42 H 10.992789 12.211369 13.901713 11.576809 9.474461 43 H 9.606770 11.093489 13.060350 11.493224 9.188453 44 H 5.523685 6.714042 8.682957 7.990027 5.784098 45 H 4.824700 5.494418 7.201998 6.325330 4.279368 46 H 5.801815 6.805588 8.361143 6.284896 3.967178 47 H 5.430304 6.940069 8.820090 7.494061 5.126241 48 H 6.718572 8.074000 9.858505 7.989538 5.623299 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517984 0.000000 44 H 4.653852 6.242863 4.712686 0.000000 45 H 4.477380 7.181872 6.118686 1.767529 0.000000 46 H 3.373981 6.437825 6.188004 4.650861 4.329035 47 H 4.722753 6.817264 6.074881 4.768522 4.904856 48 H 3.317557 5.104875 4.705935 4.427623 4.775496 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390041 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4042952053 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3644500581 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000045 0.000001 0.000003 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 978. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2321 101. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3487. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2980 2432. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000036 0.000004305 0.000001385 2 9 0.000002418 0.000003570 0.000001636 3 9 -0.000001776 -0.000001409 -0.000000796 4 8 -0.000000935 -0.000000868 -0.000000406 5 7 0.000004035 -0.000000742 0.000000230 6 7 0.000003686 -0.000003007 -0.000000480 7 7 0.000005604 -0.000002345 0.000000076 8 7 -0.000001191 0.000000847 0.000000244 9 7 -0.000003257 -0.000006287 -0.000002728 10 6 0.000004873 -0.000003798 -0.000000061 11 6 0.000004946 -0.000000343 0.000000816 12 6 0.000002375 0.000000372 0.000000563 13 6 0.000000582 0.000000537 0.000000210 14 6 -0.000000922 0.000002487 0.000000818 15 6 -0.000002946 0.000002803 0.000000413 16 6 -0.000000824 0.000002448 0.000000634 17 6 -0.000000325 0.000002878 0.000000902 18 6 -0.000000957 0.000001124 0.000000169 19 6 -0.000002826 -0.000005102 -0.000002179 20 6 -0.000001454 -0.000000432 -0.000000367 21 6 -0.000000952 -0.000000401 -0.000000385 22 6 -0.000001362 -0.000001894 -0.000000914 23 6 -0.000002457 -0.000003439 -0.000001707 24 6 -0.000002906 -0.000003597 -0.000001696 25 6 -0.000002499 -0.000002046 -0.000001084 26 6 0.000000267 0.000000956 0.000000302 27 6 -0.000000744 -0.000000340 -0.000000344 28 6 -0.000000667 -0.000000300 -0.000000059 29 6 0.000000263 0.000001293 0.000000434 30 6 0.000001368 0.000002523 0.000000991 31 6 0.000001288 0.000002224 0.000001142 32 1 0.000005190 -0.000005143 -0.000000859 33 1 0.000005393 0.000000690 0.000001250 34 1 -0.000000983 -0.000000917 -0.000000477 35 1 -0.000000021 0.000003843 0.000001276 36 1 -0.000000142 0.000003502 0.000001179 37 1 -0.000000184 0.000000842 0.000000244 38 1 -0.000001003 -0.000001845 -0.000000805 39 1 -0.000003693 -0.000004789 -0.000002273 40 1 -0.000002867 -0.000002094 -0.000001226 41 1 -0.000001602 -0.000001489 -0.000000839 42 1 0.000000264 0.000001349 0.000000491 43 1 0.000002196 0.000003636 0.000001623 44 1 0.000003083 0.000001835 0.000001173 45 1 0.000002392 0.000000031 0.000000461 46 1 -0.000003839 0.000001509 -0.000000166 47 1 -0.000003797 0.000004037 0.000000712 48 1 -0.000003126 0.000002987 0.000000477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006287 RMS 0.000002237 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 0.000000057 Search for a local minimum. Step number 217 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 217 DE= 2.55D-11 DEPred=-1.69D-11 R=-1.50D+00 Trust test=-1.50D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-5.67583530D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052725D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003180 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 -0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 -0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65389 -0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 -0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 -0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 -0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05306 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 -0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 -0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 -0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 -0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 -0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 -0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 -0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85595 0.00000 0.00000 0.00000 0.00000 1.85595 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12652 0.00000 0.00000 0.00000 0.00000 2.12652 A5 2.23828 -0.00000 0.00000 -0.00000 -0.00000 2.23828 A6 1.78433 -0.00000 0.00000 -0.00000 -0.00000 1.78433 A7 1.78512 0.00000 0.00000 0.00000 0.00000 1.78512 A8 1.95843 -0.00000 0.00000 -0.00000 -0.00000 1.95843 A9 2.01205 0.00000 0.00000 0.00000 0.00000 2.01205 A10 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A11 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A12 1.92748 -0.00000 0.00000 -0.00000 -0.00000 1.92748 A13 2.13866 -0.00000 0.00000 -0.00000 -0.00000 2.13866 A14 2.21698 0.00000 0.00000 0.00000 0.00000 2.21698 A15 1.97194 0.00000 0.00000 0.00000 0.00000 1.97194 A16 1.87898 -0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.88470 -0.00000 0.00000 0.00000 0.00000 1.88470 A18 1.93174 -0.00000 0.00000 -0.00000 -0.00000 1.93174 A19 1.89592 -0.00000 0.00000 0.00000 0.00000 1.89592 A20 1.89888 0.00000 0.00000 -0.00000 -0.00000 1.89888 A21 1.91452 -0.00000 0.00000 0.00000 0.00000 1.91452 A22 1.92787 0.00000 0.00000 -0.00000 -0.00000 1.92787 A23 1.86674 0.00000 0.00000 0.00000 0.00000 1.86674 A24 1.90099 -0.00000 0.00000 -0.00000 -0.00000 1.90099 A25 1.93940 0.00000 0.00000 -0.00000 -0.00000 1.93940 A26 1.91438 0.00000 0.00000 0.00000 0.00000 1.91438 A27 1.94144 0.00000 0.00000 -0.00000 -0.00000 1.94144 A28 1.91691 -0.00000 0.00000 -0.00000 -0.00000 1.91691 A29 1.87947 -0.00000 0.00000 -0.00000 -0.00000 1.87947 A30 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A31 1.91199 -0.00000 0.00000 -0.00000 -0.00000 1.91199 A32 1.89700 -0.00000 0.00000 -0.00000 -0.00000 1.89700 A33 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A34 1.92685 0.00000 0.00000 0.00000 0.00000 1.92685 A35 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A36 1.89886 -0.00000 0.00000 -0.00000 -0.00000 1.89886 A37 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A38 1.89439 0.00000 0.00000 -0.00000 -0.00000 1.89439 A39 1.98566 -0.00000 0.00000 0.00000 0.00000 1.98566 A40 2.14989 -0.00000 0.00000 -0.00000 -0.00000 2.14989 A41 2.14761 0.00000 0.00000 0.00000 0.00000 2.14761 A42 1.92937 0.00000 0.00000 -0.00000 -0.00000 1.92937 A43 2.10588 -0.00000 0.00000 0.00000 0.00000 2.10589 A44 2.24780 -0.00000 0.00000 -0.00000 -0.00000 2.24779 A45 1.98937 -0.00000 0.00000 0.00000 0.00000 1.98937 A46 2.08545 0.00000 0.00000 0.00000 0.00000 2.08545 A47 2.20833 -0.00000 0.00000 -0.00000 -0.00000 2.20833 A48 2.11579 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A49 2.09186 0.00000 0.00000 0.00000 0.00000 2.09186 A50 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 A51 2.10838 0.00000 0.00000 -0.00000 -0.00000 2.10838 A52 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A53 2.07639 0.00000 0.00000 0.00000 0.00000 2.07639 A54 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A55 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A56 2.09266 -0.00000 0.00000 -0.00000 -0.00000 2.09266 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09549 0.00000 0.00000 -0.00000 -0.00000 2.09549 A59 2.09396 -0.00000 0.00000 0.00000 0.00000 2.09396 A60 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A61 2.09272 0.00000 0.00000 -0.00000 -0.00000 2.09272 A62 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A63 2.10810 0.00000 0.00000 -0.00000 -0.00000 2.10810 A64 2.08179 -0.00000 0.00000 -0.00000 -0.00000 2.08179 A65 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A66 2.10319 0.00000 0.00000 0.00000 0.00000 2.10319 A67 2.13501 -0.00000 0.00000 -0.00000 -0.00000 2.13501 A68 2.04497 -0.00000 0.00000 0.00000 0.00000 2.04497 A69 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A70 2.09013 0.00000 0.00000 0.00000 0.00000 2.09013 A71 2.10361 -0.00000 0.00000 -0.00000 -0.00000 2.10361 A72 2.06888 0.00000 0.00000 0.00000 0.00000 2.06888 A73 2.07449 -0.00000 0.00000 -0.00000 -0.00000 2.07449 A74 2.13982 0.00000 0.00000 -0.00000 -0.00000 2.13982 A75 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 A76 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A77 2.12099 0.00000 0.00000 -0.00000 -0.00000 2.12099 A78 2.07770 0.00000 0.00000 0.00000 0.00000 2.07770 A79 2.12204 -0.00000 0.00000 -0.00000 -0.00000 2.12204 A80 2.08344 0.00000 0.00000 0.00000 0.00000 2.08344 A81 2.07417 0.00000 0.00000 0.00000 0.00000 2.07417 A82 2.05734 -0.00000 0.00000 -0.00000 -0.00000 2.05734 A83 2.15148 -0.00000 0.00000 -0.00000 -0.00000 2.15148 A84 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 A85 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 D1 0.00036 0.00000 0.00000 0.00000 0.00000 0.00037 D2 3.13328 0.00000 0.00000 0.00001 0.00001 3.13329 D3 0.00539 -0.00000 0.00000 -0.00000 -0.00000 0.00539 D4 -3.11981 -0.00000 0.00000 0.00000 0.00000 -3.11981 D5 1.23306 -0.00000 0.00000 -0.00001 -0.00001 1.23305 D6 -0.86259 0.00000 0.00000 -0.00001 -0.00001 -0.86260 D7 -2.94505 -0.00000 0.00000 -0.00001 -0.00001 -2.94506 D8 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D9 3.07635 0.00000 0.00000 0.00000 0.00000 3.07635 D10 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00823 D11 -3.13780 -0.00000 0.00000 -0.00000 -0.00000 -3.13780 D12 -3.07232 0.00000 0.00000 -0.00000 -0.00000 -3.07232 D13 0.08130 -0.00000 0.00000 -0.00001 -0.00001 0.08129 D14 -1.35649 0.00000 0.00000 0.00003 0.00003 -1.35646 D15 2.78832 0.00000 0.00000 0.00003 0.00003 2.78835 D16 0.74079 0.00000 0.00000 0.00003 0.00003 0.74082 D17 1.69922 0.00000 0.00000 0.00003 0.00003 1.69926 D18 -0.43916 0.00000 0.00000 0.00004 0.00004 -0.43912 D19 -2.48669 0.00000 0.00000 0.00004 0.00004 -2.48665 D20 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D21 3.13065 0.00000 0.00000 0.00000 0.00000 3.13065 D22 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D23 -3.13520 -0.00000 0.00000 -0.00000 -0.00000 -3.13520 D24 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00600 D25 3.13490 -0.00000 0.00000 0.00000 0.00000 3.13490 D26 -0.00604 -0.00000 0.00000 -0.00000 -0.00000 -0.00604 D27 -3.13897 -0.00000 0.00000 -0.00001 -0.00001 -3.13898 D28 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D29 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0.00001 -1.01968 D48 0.08295 0.00000 0.00000 -0.00000 -0.00000 0.08295 D49 -3.06485 0.00000 0.00000 -0.00000 -0.00000 -3.06485 D50 2.17209 0.00000 0.00000 -0.00000 -0.00000 2.17209 D51 -0.97570 0.00000 0.00000 0.00000 0.00000 -0.97570 D52 -2.00819 -0.00000 0.00000 -0.00000 -0.00000 -2.00820 D53 1.12720 -0.00000 0.00000 -0.00000 -0.00000 1.12719 D54 1.01962 0.00000 0.00000 0.00000 0.00000 1.01962 D55 3.11412 0.00000 0.00000 0.00000 0.00000 3.11412 D56 -1.07329 -0.00000 0.00000 0.00000 0.00000 -1.07329 D57 -1.10581 -0.00000 0.00000 0.00000 0.00000 -1.10581 D58 0.98870 0.00000 0.00000 0.00000 0.00000 0.98870 D59 3.08448 -0.00000 0.00000 0.00000 0.00000 3.08448 D60 3.09546 -0.00000 0.00000 0.00000 0.00000 3.09546 D61 -1.09322 0.00000 0.00000 0.00000 0.00000 -1.09322 D62 1.00256 -0.00000 0.00000 -0.00000 -0.00000 1.00256 D63 2.29887 -0.00000 0.00000 0.00000 0.00000 2.29887 D64 -0.85219 0.00000 0.00000 0.00001 0.00001 -0.85219 D65 -1.84430 -0.00000 0.00000 0.00000 0.00000 -1.84430 D66 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0.00000 -0.01042 D103 -0.00195 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D104 3.13706 0.00000 0.00000 -0.00000 -0.00000 3.13706 D105 0.02911 0.00000 0.00000 -0.00000 -0.00000 0.02911 D106 -3.13400 -0.00000 0.00000 -0.00000 -0.00000 -3.13400 D107 -3.11849 0.00000 0.00000 0.00000 0.00000 -3.11849 D108 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D109 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D110 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D111 0.00276 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D112 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D113 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13831 D114 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 D115 0.00455 -0.00000 0.00000 -0.00000 -0.00000 0.00455 D116 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D117 -0.00481 0.00000 0.00000 0.00000 0.00000 -0.00481 D118 3.13356 -0.00000 0.00000 -0.00000 -0.00000 3.13355 D119 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12212 -0.00000 0.00000 -0.00000 -0.00000 3.12212 D122 0.00185 0.00000 0.00000 -0.00000 -0.00000 0.00185 D123 -0.01631 -0.00000 0.00000 -0.00000 -0.00000 -0.01631 D124 -3.13658 0.00000 0.00000 0.00000 0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.335035D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901839 8.101467 6.704196 2 9 0 -1.704620 11.027363 3.033251 3 9 0 2.317925 9.179451 -0.077774 4 8 0 1.178729 8.316897 4.486445 5 7 0 1.080396 11.284854 4.982749 6 7 0 2.362991 11.070275 5.339844 7 7 0 2.165358 13.019817 4.214713 8 7 0 -0.479053 7.325820 6.511558 9 7 0 3.573586 4.012778 12.031504 10 6 0 2.969496 12.137811 4.858344 11 6 0 0.983816 12.443676 4.310778 12 6 0 0.046629 10.313037 5.239234 13 6 0 0.063802 9.133614 4.237087 14 6 0 -1.256563 8.316966 4.394165 15 6 0 -1.258387 7.086939 3.485862 16 6 0 -1.425892 7.893472 5.822663 17 6 0 -2.170083 7.374654 8.070924 18 6 0 -0.876432 7.028208 7.795196 19 6 0 2.818873 4.523993 11.315296 20 6 0 0.069649 6.386334 8.713029 21 6 0 -0.205988 6.278600 10.080089 22 6 0 0.689044 5.667161 10.935965 23 6 0 1.889058 5.153219 10.434090 24 6 0 2.177852 5.258764 9.070995 25 6 0 1.273023 5.869924 8.223217 26 6 0 0.190200 9.631056 2.809689 27 6 0 1.219918 9.176783 1.992221 28 6 0 1.314262 9.633887 0.690920 29 6 0 0.417208 10.536746 0.151828 30 6 0 -0.612055 11.000293 0.959356 31 6 0 -0.703509 10.541401 2.257955 32 1 0 4.029049 12.287946 4.982845 33 1 0 0.047236 12.817225 3.931596 34 1 0 1.001549 7.861350 5.326688 35 1 0 -2.084776 8.971390 4.123433 36 1 0 -2.727155 7.231288 8.980368 37 1 0 -1.121323 6.686803 10.484316 38 1 0 0.469762 5.590355 11.990853 39 1 0 3.104861 4.860936 8.684487 40 1 0 1.490008 5.946571 7.168351 41 1 0 1.939325 8.473078 2.378989 42 1 0 0.526711 10.869018 -0.869537 43 1 0 -1.338835 11.711833 0.596628 44 1 0 -0.907932 10.830781 5.206133 45 1 0 0.197133 9.919334 6.241630 46 1 0 -0.406011 6.452273 3.720468 47 1 0 -2.172327 6.512832 3.626466 48 1 0 -1.194025 7.384737 2.440856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844589 0.000000 3 F 8.625724 5.410557 0.000000 4 O 4.649287 4.215697 4.782663 0.000000 5 N 5.381035 3.409276 5.618994 3.010774 0.000000 6 N 6.196267 4.676289 5.738278 3.116386 1.348558 7 N 7.487602 4.510261 5.761696 4.812976 2.185662 8 N 2.551202 5.225137 7.394480 2.798492 4.521404 9 N 9.328918 12.571095 13.225196 9.010477 10.429958 10 C 7.360151 5.139205 5.791520 4.236100 2.076466 11 C 6.299329 3.296317 5.629778 4.135113 1.343035 12 C 3.966186 2.905770 5.891891 2.415144 1.441834 13 C 3.993368 2.857066 4.868387 1.404375 2.493453 14 C 2.844226 3.065794 5.789567 2.437040 3.823110 15 C 3.753382 3.991356 5.465174 2.907490 5.033197 16 C 1.731700 4.204733 7.105284 2.957840 4.299815 17 C 1.712212 6.239959 9.476328 4.995083 5.949127 18 C 2.538590 6.273377 8.764441 4.102712 5.464254 19 C 8.172339 11.460719 12.317722 7.981817 9.425110 20 C 3.975781 7.546327 9.493917 4.777148 6.239559 21 C 4.689041 8.628706 10.861273 6.112360 7.259493 22 C 6.060376 9.844505 11.674412 6.989793 8.194657 23 C 6.749591 10.109032 11.264713 6.774062 8.244271 24 C 6.283786 9.208946 9.954465 5.600761 7.364233 25 C 4.971587 7.899448 8.997291 4.467665 6.313414 26 C 5.202647 2.364317 3.615052 2.348556 2.872227 27 C 6.351999 3.614043 2.343183 2.638608 3.661515 28 C 7.502220 4.067178 1.343407 4.019806 4.604366 29 C 7.738229 3.611850 2.346847 4.929153 4.933284 30 C 6.830044 2.344243 3.602206 4.779946 4.374136 31 C 5.527657 1.356269 4.054578 3.668434 3.340591 32 H 8.278096 6.185867 6.180660 4.913244 3.114602 33 H 6.214719 2.660757 5.870645 4.673445 2.126148 34 H 4.146278 4.754665 5.716506 0.972072 3.441641 35 H 2.843360 2.357974 6.089106 3.348224 4.013585 36 H 2.443089 7.129093 10.549792 6.052258 6.849073 37 H 4.411442 8.642862 11.384176 6.627360 7.500458 38 H 6.754415 10.701758 12.725922 8.015785 9.050620 39 H 7.106550 9.648441 9.800309 5.768640 7.685574 40 H 4.913994 7.288288 7.977674 3.592765 5.782897 41 H 6.502491 4.497863 2.584180 2.245945 3.927265 42 H 8.762176 4.498407 2.586498 5.968668 5.893110 43 H 7.264992 2.557231 4.498852 5.744075 5.027232 44 H 3.697163 2.322665 6.407239 3.345403 2.051715 45 H 3.622463 3.890770 6.706717 2.571383 2.056594 46 H 4.225119 4.805216 5.411467 2.564165 5.211199 47 H 3.539544 4.577297 6.402704 3.901768 5.932277 48 H 4.648269 3.725636 4.679561 3.268535 5.181229 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844695 6.685059 0.000000 9 N 9.800619 12.008834 7.607229 0.000000 10 C 1.318834 1.356036 6.146614 10.855198 0.000000 11 C 2.201666 1.318032 5.759850 11.721628 2.082381 12 C 2.439070 3.586825 3.289167 9.913003 3.466703 13 C 3.202030 4.418100 2.955678 9.964662 4.225425 14 C 4.645018 5.818810 2.463787 10.009262 5.716108 15 C 5.693733 6.888563 3.133570 10.287197 6.728300 16 C 4.967980 6.462352 1.301272 8.865905 6.185771 17 C 6.454857 8.095325 2.300781 7.744555 7.708671 18 C 5.732445 7.613917 1.376304 6.844106 7.037351 19 C 8.875115 11.091636 6.465482 1.159261 9.984245 20 C 6.211046 8.284319 2.455643 5.378069 7.506477 21 C 7.213163 9.244994 3.729028 4.819456 8.466444 22 C 7.956903 10.070565 4.867338 3.501110 9.165547 23 C 7.822245 10.031967 5.070937 2.586498 9.002268 24 C 6.908649 9.155194 4.228780 3.502167 8.105209 25 C 6.045289 8.245322 2.849417 4.821269 7.313467 26 C 3.632362 4.166419 4.412012 11.316105 4.266766 27 C 4.012295 4.538969 5.170780 11.532299 4.476982 28 C 4.977503 4.960444 6.513292 12.857304 5.135840 29 C 5.566528 5.072348 7.180494 13.915875 5.588281 30 C 5.295703 4.731791 6.659309 13.745451 5.415124 31 C 4.379631 4.266362 5.336991 12.507546 4.775093 32 H 2.094259 2.144530 6.876237 10.879772 1.077355 33 H 3.224549 2.146541 6.090051 12.472448 3.140075 34 H 3.485814 5.403769 1.970505 8.147481 4.730780 35 H 5.066321 5.870412 3.315025 10.915241 6.009325 36 H 7.341718 8.952945 3.340348 7.705035 8.574199 37 H 7.604003 9.498277 4.074759 5.620175 8.837412 38 H 8.823251 10.887622 5.825355 3.481971 9.999527 39 H 7.091749 9.350342 4.862275 3.484480 8.222567 40 H 5.509799 7.694861 2.492169 5.633038 6.771741 41 H 3.961261 4.908545 4.923706 10.758073 4.542986 42 H 6.478336 5.758533 8.249023 14.924086 6.354971 43 H 6.050885 5.203915 7.413685 14.634334 6.074982 44 H 3.282404 3.901269 3.764681 10.637428 4.106548 45 H 2.613202 4.194675 2.693772 8.933672 3.810658 46 H 5.622783 7.070279 2.925508 9.532138 6.709259 47 H 6.653951 7.842347 3.442656 10.483819 7.719862 48 H 5.885549 6.796040 4.133433 11.228569 6.765418 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436330 1.547783 0.000000 14 C 4.696380 2.529180 1.560433 0.000000 15 C 5.865373 3.896805 2.549785 1.529047 0.000000 16 C 5.366269 2.891886 2.504235 1.499542 2.477739 17 C 7.055549 4.643962 4.773101 3.903976 4.683670 18 C 6.702909 4.263225 4.239920 3.656831 4.326627 19 C 10.730894 8.838377 8.884823 8.882448 9.191995 20 C 7.543666 5.242783 5.251822 4.913122 5.438547 21 C 8.526942 6.306693 6.508807 6.130936 6.726424 22 C 9.481622 7.378998 7.568500 7.321339 7.830217 23 C 9.563744 7.550153 7.588014 7.508990 7.869152 24 C 8.701055 6.691052 6.546017 6.559005 6.807618 25 C 7.655393 5.490852 5.291798 5.200814 5.507422 26 C 3.285411 2.527528 1.516868 2.516052 3.004688 27 C 4.012984 3.634662 2.525448 3.555499 3.569371 28 C 4.594288 4.770251 3.793312 4.696535 4.573529 29 C 4.610238 5.105788 4.333937 5.072115 5.081788 30 C 3.982736 4.384466 3.832074 4.406081 4.702693 31 C 3.267996 3.082674 2.547075 3.133268 3.707958 32 H 3.122399 4.452602 5.121440 6.637237 7.566268 33 H 1.077265 2.825044 3.696294 4.708098 5.894023 34 H 4.693623 2.632544 1.919702 2.485207 3.015901 35 H 4.637686 2.754618 2.157690 1.089726 2.154199 36 H 7.921198 5.584545 5.822972 4.937064 5.689263 37 H 8.699757 6.482636 6.813170 6.306002 7.011223 38 H 10.306106 8.250281 8.534658 8.253743 8.806880 39 H 9.007004 7.137784 6.876277 7.026594 7.142739 40 H 7.115780 4.987070 4.558905 4.567114 4.734431 41 H 4.517794 3.892139 2.721474 3.781402 3.656763 42 H 5.433614 6.152778 5.413272 6.115521 6.038229 43 H 4.441308 5.042810 4.676275 5.094426 5.453787 44 H 2.642310 1.086435 2.182589 2.664601 4.135034 45 H 3.274043 1.087406 2.157157 2.844985 4.211325 46 H 6.178753 4.173372 2.770778 2.157402 1.088295 47 H 6.753106 4.686827 3.498805 2.163998 1.088418 48 H 5.816569 4.236164 2.804844 2.165266 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598629 5.684846 0.000000 20 C 3.586408 2.530903 1.466113 4.218809 0.000000 21 C 4.713985 3.015915 2.496425 3.708662 1.398726 22 C 5.964501 4.393017 3.763986 2.446815 2.417086 23 C 6.305803 5.195763 4.257615 1.427237 2.791572 24 C 5.520898 4.937780 3.753298 2.446975 2.417452 25 C 4.140235 3.760635 2.478907 3.709735 1.398107 26 C 3.835226 6.192163 5.724317 10.263399 6.737371 27 C 4.829025 7.189604 6.533420 10.541577 7.367427 28 C 6.072254 8.468132 7.877782 11.884958 8.743563 29 C 6.522444 8.910948 8.509079 12.905201 9.520550 30 C 5.828072 8.133088 7.910504 12.686971 9.048358 31 C 4.498945 6.780098 6.559990 11.430302 7.715590 32 H 7.055003 8.491520 7.722558 10.091750 8.026216 33 H 5.476275 7.188333 7.020918 11.444593 8.013673 34 H 2.477799 4.222198 3.211615 7.092535 3.809385 35 H 2.117408 4.259053 4.326419 9.774866 5.691085 36 H 3.478919 1.076091 2.207045 6.598467 2.933859 37 H 4.824917 2.719834 2.721744 4.570932 2.155494 38 H 6.851600 5.051568 4.634997 2.666802 3.396734 39 H 6.157438 5.875395 4.619373 2.667672 3.397083 40 H 3.755499 4.031169 2.676362 4.581131 2.144024 41 H 4.849692 7.105765 6.273073 9.809509 6.926056 42 H 7.579714 9.970714 9.581140 13.927796 10.589095 43 H 6.472936 8.681429 8.600555 13.558814 9.809216 44 H 3.045681 4.663140 4.600414 9.538686 5.745180 45 H 2.629422 3.927522 3.453219 7.856546 4.313485 46 H 2.745256 4.784266 4.142029 8.473462 5.015602 47 H 2.699373 4.527245 4.395824 9.380068 5.560178 48 H 3.427709 5.714058 5.375588 10.151005 6.475634 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398588 0.000000 24 C 2.782271 2.421044 1.397344 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015899 9.055257 9.003813 7.891239 6.680188 27 C 8.708977 9.622361 9.375606 8.147242 7.054321 28 C 10.085911 11.003943 10.739467 9.492794 8.420488 29 C 10.820838 11.835724 11.699300 10.512302 9.362637 30 C 10.278475 11.387181 11.411154 10.322181 9.090538 31 C 8.922150 10.050138 10.129319 9.089885 7.830308 32 H 8.945930 9.509472 9.230383 8.339622 7.699785 33 H 8.978959 10.029782 10.218206 9.385270 8.257455 34 H 5.153452 6.031262 5.848693 4.709244 3.525530 35 H 6.801670 8.063659 8.378197 7.512121 6.140206 36 H 2.910890 4.235713 5.266982 5.287548 4.292786 37 H 1.080678 2.126284 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290057 9.091656 8.712557 7.427762 6.432369 42 H 11.895507 12.901765 12.739637 11.533230 10.403177 43 H 10.988148 12.147109 12.256035 11.217133 9.955630 44 H 6.706007 7.876819 8.209105 7.450275 6.202376 45 H 5.305772 6.352931 6.569261 5.800816 4.634862 46 H 6.365135 7.340228 7.213017 6.060441 4.840768 47 H 6.750600 7.895023 8.042832 7.080935 5.780475 48 H 7.781879 8.869211 8.853071 7.736153 6.466582 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380329 32 H 5.149605 5.149212 5.730158 6.280989 6.275855 33 H 3.380945 4.288260 4.716034 4.429911 3.545436 34 H 3.182048 3.591200 4.972928 5.854773 5.615182 35 H 2.708616 3.937671 4.875911 4.948122 4.036923 36 H 7.235132 8.258241 9.529978 9.937615 9.111295 37 H 8.323979 9.154075 10.513229 11.133259 10.468544 38 H 10.034899 10.648842 12.031285 12.830903 12.334168 39 H 8.109411 8.183274 9.480739 10.594554 10.544421 40 H 5.853449 6.107335 7.455488 8.452940 8.277101 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371301 2.159251 1.079847 44 H 2.896235 4.194363 5.172798 5.233398 4.260445 45 H 3.444034 4.433390 5.669200 6.124975 5.452126 46 H 3.360007 3.612954 4.718068 5.485964 5.324536 47 H 3.996496 4.612453 5.524013 5.913602 5.448416 48 H 2.664220 3.039708 3.796374 4.215552 3.950415 31 32 33 34 35 31 C 0.000000 32 H 5.733459 0.000000 33 H 2.923023 4.152120 0.000000 34 H 4.416674 5.373894 5.236191 0.000000 35 H 2.802292 7.008352 4.401446 3.493624 0.000000 36 H 7.761625 9.337895 8.024341 5.258288 5.199079 37 H 9.094257 9.389638 9.049075 5.699761 6.827035 38 H 10.982655 10.326588 10.833181 7.060546 8.936071 39 H 9.384651 8.349656 9.759180 4.970033 8.039365 40 H 7.073610 7.171903 7.730722 2.701240 5.585708 41 H 3.358152 5.069540 4.986202 3.153183 4.414158 42 H 3.376682 6.966355 5.203488 6.903965 5.945638 43 H 2.129216 6.955932 3.776916 6.532770 4.528224 44 H 2.969390 5.152375 2.546125 3.532445 2.452455 45 H 4.131318 4.677439 3.708975 2.391548 3.254607 46 H 4.352978 7.437636 6.384561 2.558645 3.053945 47 H 4.501068 8.581886 6.690661 3.844833 2.509811 48 H 3.199779 7.601557 5.768446 3.657284 2.478300 36 37 38 39 40 36 H 0.000000 37 H 2.266500 0.000000 38 H 4.687852 2.450184 0.000000 39 H 6.302264 4.943056 4.290438 0.000000 40 H 4.766379 4.285162 4.942096 2.466784 0.000000 41 H 8.179015 8.846167 10.141876 7.359711 5.433517 42 H 10.992787 12.211344 13.901696 11.576842 9.474496 43 H 9.606759 11.093449 13.060317 11.493245 9.188479 44 H 5.523656 6.713964 8.682888 7.990026 5.784110 45 H 4.824701 5.494358 7.201941 6.325332 4.279391 46 H 5.801821 6.805609 8.361169 6.284907 3.967180 47 H 5.430312 6.940100 8.820123 7.494068 5.126236 48 H 6.718575 8.074011 9.858521 7.989551 5.623305 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653856 6.242870 4.712692 0.000000 45 H 4.477375 7.181867 6.118684 1.767529 0.000000 46 H 3.373991 6.437838 6.188013 4.650855 4.329036 47 H 4.722758 6.817273 6.074886 4.768514 4.904863 48 H 3.317559 5.104885 4.705944 4.427621 4.775499 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390046 0.0703934 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4047804150 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3649352617 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000052 -0.000001 -0.000004 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1481. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3190 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2449. Iteration 1 A^-1*A deviation from orthogonality is 3.88D-15 for 2749 2633. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000036 0.000004329 0.000001566 2 9 0.000002375 0.000003499 0.000001631 3 9 -0.000001744 -0.000001450 -0.000000807 4 8 -0.000000571 -0.000001069 -0.000000539 5 7 0.000003345 -0.000001178 0.000000457 6 7 0.000003476 -0.000002713 -0.000000169 7 7 0.000006074 -0.000002259 0.000000469 8 7 -0.000001212 0.000000955 -0.000000079 9 7 -0.000003239 -0.000006338 -0.000002724 10 6 0.000004893 -0.000003411 -0.000000725 11 6 0.000005172 -0.000000974 0.000000514 12 6 0.000002528 0.000000574 0.000000630 13 6 -0.000000078 0.000000889 0.000000374 14 6 -0.000000698 0.000002611 0.000000613 15 6 -0.000003102 0.000002767 0.000000409 16 6 -0.000000611 0.000002406 0.000000771 17 6 -0.000000422 0.000002968 0.000000954 18 6 -0.000001050 0.000001154 0.000000267 19 6 -0.000002945 -0.000004965 -0.000002315 20 6 -0.000001491 -0.000000468 -0.000000481 21 6 -0.000000963 -0.000000410 -0.000000211 22 6 -0.000001462 -0.000001916 -0.000000895 23 6 -0.000002321 -0.000003557 -0.000001505 24 6 -0.000002925 -0.000003513 -0.000001745 25 6 -0.000002391 -0.000002051 -0.000001186 26 6 0.000000321 0.000000793 0.000000420 27 6 -0.000000768 -0.000000435 -0.000000173 28 6 -0.000000828 -0.000000049 -0.000000347 29 6 0.000000332 0.000001160 0.000000515 30 6 0.000001335 0.000002475 0.000001205 31 6 0.000001372 0.000002388 0.000000882 32 1 0.000005114 -0.000005189 -0.000000823 33 1 0.000005410 0.000000927 0.000001221 34 1 -0.000001047 -0.000000926 -0.000000514 35 1 -0.000000003 0.000003758 0.000001315 36 1 -0.000000125 0.000003465 0.000001147 37 1 -0.000000176 0.000000761 0.000000242 38 1 -0.000001027 -0.000001868 -0.000000827 39 1 -0.000003646 -0.000004782 -0.000002299 40 1 -0.000002841 -0.000002083 -0.000001216 41 1 -0.000001542 -0.000001539 -0.000000744 42 1 0.000000276 0.000001324 0.000000522 43 1 0.000002184 0.000003631 0.000001634 44 1 0.000003284 0.000001859 0.000001218 45 1 0.000002368 -0.000000044 0.000000379 46 1 -0.000003779 0.000001497 -0.000000167 47 1 -0.000003740 0.000004074 0.000000709 48 1 -0.000003076 0.000002921 0.000000429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006338 RMS 0.000002237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000296 RMS 0.000000066 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= -1.05D-11 DEPred=-2.34D-11 R= 4.48D-01 Trust test= 4.48D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-7.49679719D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052726D-03 Quartic linear search produced a step of -0.34614. Iteration 1 RMS(Cart)= 0.00001152 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 0.00000 -0.00000 0.00000 0.00000 3.23561 R3 2.56298 0.00000 -0.00000 0.00000 -0.00000 2.56298 R4 2.53867 0.00000 -0.00000 0.00000 0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65388 R6 1.83695 -0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 -0.00000 0.00000 -0.00000 0.00000 2.54841 R8 2.53797 0.00000 -0.00000 0.00000 0.00000 2.53797 R9 2.72467 -0.00000 -0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 -0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 -0.00000 -0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 0.00000 0.00000 -0.00000 0.00000 2.60084 R15 2.19069 0.00000 0.00000 -0.00000 0.00000 2.19069 R16 2.03591 -0.00000 -0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 0.00000 -0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 -0.00000 -0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 -0.00000 -0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 -0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 -0.00000 -0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 -0.00000 -0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 -0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 -0.00000 -0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 0.00000 0.00000 -0.00000 0.00000 2.77055 R32 2.69709 -0.00000 -0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 -0.00000 -0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 -0.00000 -0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 0.00000 0.00000 -0.00000 0.00000 2.64295 R38 2.04123 -0.00000 -0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 -0.00000 -0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 -0.00000 -0.00000 0.00000 -0.00000 2.04029 R43 2.62865 -0.00000 -0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 0.00000 0.00000 -0.00000 0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 -0.00000 -0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 -0.00000 -0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 0.00000 -0.00000 0.00000 0.00000 2.04062 A1 1.56190 -0.00000 -0.00000 0.00000 -0.00000 1.56190 A2 1.85595 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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=-1.494166D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901842 8.101468 6.704200 2 9 0 -1.704623 11.027364 3.033245 3 9 0 2.317925 9.179440 -0.077770 4 8 0 1.178727 8.316905 4.486450 5 7 0 1.080397 11.284860 4.982748 6 7 0 2.362988 11.070283 5.339856 7 7 0 2.165369 13.019813 4.214703 8 7 0 -0.479053 7.325828 6.511562 9 7 0 3.573588 4.012768 12.031496 10 6 0 2.969500 12.137812 4.858350 11 6 0 0.983825 12.443675 4.310763 12 6 0 0.046626 10.313047 5.239232 13 6 0 0.063800 9.133621 4.237089 14 6 0 -1.256565 8.316973 4.394169 15 6 0 -1.258389 7.086943 3.485869 16 6 0 -1.425893 7.893479 5.822667 17 6 0 -2.170084 7.374652 8.070927 18 6 0 -0.876432 7.028211 7.795199 19 6 0 2.818876 4.523985 11.315289 20 6 0 0.069649 6.386335 8.713030 21 6 0 -0.205993 6.278584 10.080087 22 6 0 0.689039 5.667142 10.935961 23 6 0 1.889060 5.153214 10.434087 24 6 0 2.177859 5.258777 9.070994 25 6 0 1.273029 5.869939 8.223218 26 6 0 0.190198 9.631057 2.809690 27 6 0 1.219917 9.176781 1.992225 28 6 0 1.314261 9.633879 0.690922 29 6 0 0.417207 10.536735 0.151825 30 6 0 -0.612056 11.000286 0.959350 31 6 0 -0.703511 10.541399 2.257952 32 1 0 4.029052 12.287946 4.982859 33 1 0 0.047249 12.817223 3.931569 34 1 0 1.001546 7.861359 5.326694 35 1 0 -2.084779 8.971395 4.123437 36 1 0 -2.727157 7.231282 8.980370 37 1 0 -1.121333 6.686774 10.484315 38 1 0 0.469752 5.590322 11.990847 39 1 0 3.104873 4.860960 8.684485 40 1 0 1.490019 5.946599 7.168354 41 1 0 1.939324 8.473078 2.378996 42 1 0 0.526711 10.869002 -0.869542 43 1 0 -1.338837 11.711823 0.596619 44 1 0 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6.239968 9.476326 4.995083 5.949135 18 C 2.538591 6.273383 8.764437 4.102711 5.464259 19 C 8.172339 11.460726 12.317711 7.981815 9.425116 20 C 3.975781 7.546334 9.493911 4.777146 6.239564 21 C 4.689042 8.628719 10.861271 6.112363 7.259509 22 C 6.060377 9.844517 11.674407 6.989795 8.194673 23 C 6.749591 10.109038 11.264704 6.774060 8.244278 24 C 6.283786 9.208946 9.954451 5.600754 7.364228 25 C 4.971587 7.899447 8.997278 4.467658 6.313409 26 C 5.202650 2.364317 3.615052 2.348555 2.872229 27 C 6.352000 3.614043 2.343183 2.638607 3.661515 28 C 7.502221 4.067178 1.343407 4.019804 4.604368 29 C 7.738232 3.611850 2.346847 4.929152 4.933288 30 C 6.830049 2.344243 3.602206 4.779945 4.374141 31 C 5.527662 1.356269 4.054578 3.668433 3.340595 32 H 8.278097 6.185878 6.180674 4.913241 3.114602 33 H 6.214738 2.660759 5.870625 4.673436 2.126149 34 H 4.146277 4.754665 5.716504 0.972072 3.441638 35 H 2.843361 2.357975 6.089107 3.348225 4.013586 36 H 2.443089 7.129103 10.549790 6.052258 6.849083 37 H 4.411443 8.642881 11.384178 6.627366 7.500483 38 H 6.754416 10.701774 12.725920 8.015789 9.050641 39 H 7.106549 9.648436 9.800290 5.768630 7.685562 40 H 4.913994 7.288281 7.977657 3.592751 5.782880 41 H 6.502489 4.497863 2.584180 2.245943 3.927263 42 H 8.762179 4.498407 2.586498 5.968666 5.893114 43 H 7.264998 2.557231 4.498852 5.744074 5.027238 44 H 3.697176 2.322664 6.407237 3.345404 2.051715 45 H 3.622465 3.890769 6.706719 2.571385 2.056594 46 H 4.225117 4.805213 5.411459 2.564165 5.211197 47 H 3.539540 4.577296 6.402701 3.901768 5.932277 48 H 4.648267 3.725633 4.679559 3.268537 5.181229 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844691 6.685058 0.000000 9 N 9.800617 12.008838 7.607229 0.000000 10 C 1.318834 1.356036 6.146610 10.855196 0.000000 11 C 2.201665 1.318032 5.759852 11.721637 2.082381 12 C 2.439070 3.586825 3.289171 9.913013 3.466703 13 C 3.202033 4.418097 2.955678 9.964663 4.225425 14 C 4.645019 5.818810 2.463787 10.009261 5.716108 15 C 5.693736 6.888560 3.133568 10.287191 6.728300 16 C 4.967978 6.462353 1.301272 8.865905 6.185769 17 C 6.454856 8.095335 2.300780 7.744556 7.708675 18 C 5.732443 7.613922 1.376304 6.844106 7.037351 19 C 8.875114 11.091640 6.465481 1.159261 9.984243 20 C 6.211044 8.284324 2.455643 5.378069 7.506476 21 C 7.213171 9.245013 3.729029 4.819456 8.466455 22 C 7.956910 10.070582 4.867339 3.501110 9.165557 23 C 7.822243 10.031972 5.070937 2.586497 9.002266 24 C 6.908637 9.155184 4.228779 3.502166 8.105195 25 C 6.045276 8.245312 2.849416 4.821269 7.313452 26 C 3.632372 4.166417 4.412011 11.316103 4.266772 27 C 4.012305 4.538963 5.170777 11.532292 4.476987 28 C 4.977517 4.960441 6.513289 12.857296 5.135849 29 C 5.566543 5.072350 7.180492 13.915871 5.588293 30 C 5.295717 4.731797 6.659308 13.745451 5.415137 31 C 4.379642 4.266367 5.336992 12.507548 4.775103 32 H 2.094259 2.144530 6.876231 10.879765 1.077355 33 H 3.224549 2.146541 6.090056 12.472462 3.140075 34 H 3.485812 5.403763 1.970502 8.147480 4.730775 35 H 5.066323 5.870415 3.315025 10.915241 6.009328 36 H 7.341719 8.952959 3.340348 7.705037 8.574204 37 H 7.604018 9.498306 4.074761 5.620175 8.837432 38 H 8.823264 10.887647 5.825356 3.481972 9.999544 39 H 7.091730 9.350321 4.862273 3.484480 8.222543 40 H 5.509775 7.694837 2.492166 5.633037 6.771714 41 H 3.961269 4.908536 4.923701 10.758063 4.542987 42 H 6.478352 5.758536 8.249020 14.924080 6.354985 43 H 6.050899 5.203925 7.413686 14.634335 6.074997 44 H 3.282403 3.901271 3.764690 10.637442 4.106548 45 H 2.613199 4.194675 2.693775 8.933685 3.810657 46 H 5.622784 7.070272 2.925507 9.532130 6.709255 47 H 6.653952 7.842346 3.442654 10.483809 7.719861 48 H 5.885555 6.796037 4.133432 11.228562 6.765420 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436326 1.547783 0.000000 14 C 4.696379 2.529180 1.560433 0.000000 15 C 5.865369 3.896806 2.549785 1.529047 0.000000 16 C 5.366272 2.891888 2.504235 1.499542 2.477738 17 C 7.055563 4.643971 4.773104 3.903977 4.683666 18 C 6.702918 4.263233 4.239922 3.656831 4.326624 19 C 10.730903 8.838387 8.884824 8.882447 9.191989 20 C 7.543676 5.242792 5.251824 4.913121 5.438543 21 C 8.526964 6.306710 6.508813 6.130938 6.726418 22 C 9.481643 7.379014 7.568506 7.321340 7.830210 23 C 9.563753 7.550162 7.588016 7.508989 7.869147 24 C 8.701051 6.691054 6.546014 6.559003 6.807614 25 C 7.655387 5.490852 5.291794 5.200811 5.507418 26 C 3.285405 2.527528 1.516868 2.516052 3.004686 27 C 4.012973 3.634662 2.525448 3.555498 3.569368 28 C 4.594278 4.770251 3.793312 4.696534 4.573526 29 C 4.610233 5.105789 4.333937 5.072114 5.081784 30 C 3.982735 4.384467 3.832074 4.406080 4.702689 31 C 3.267995 3.082675 2.547075 3.133268 3.707955 32 H 3.122398 4.452602 5.121441 6.637237 7.566269 33 H 1.077265 2.825045 3.696288 4.708098 5.894018 34 H 4.693618 2.632545 1.919702 2.485206 3.015902 35 H 4.637688 2.754617 2.157690 1.089726 2.154199 36 H 7.921215 5.584555 5.822975 4.937064 5.689258 37 H 8.699790 6.482660 6.813180 6.306006 7.011217 38 H 10.306135 8.250301 8.534666 8.253745 8.806873 39 H 9.006990 7.137780 6.876270 7.026591 7.142736 40 H 7.115762 4.987060 4.558895 4.567110 4.734430 41 H 4.517781 3.892139 2.721474 3.781401 3.656761 42 H 5.433609 6.152779 5.413272 6.115519 6.038224 43 H 4.441310 5.042811 4.676274 5.094425 5.453783 44 H 2.642312 1.086435 2.182589 2.664604 4.135035 45 H 3.274045 1.087406 2.157157 2.844984 4.211325 46 H 6.178746 4.173372 2.770777 2.157402 1.088295 47 H 6.753104 4.686828 3.498804 2.163998 1.088418 48 H 5.816563 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598629 5.684846 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713986 3.015915 2.496426 3.708662 1.398727 22 C 5.964502 4.393017 3.763986 2.446815 2.417086 23 C 6.305803 5.195764 4.257615 1.427237 2.791573 24 C 5.520897 4.937780 3.753298 2.446974 2.417452 25 C 4.140234 3.760636 2.478907 3.709735 1.398107 26 C 3.835226 6.192165 5.724318 10.263398 6.737372 27 C 4.829023 7.189603 6.533418 10.541571 7.367423 28 C 6.072252 8.468131 7.877779 11.884951 8.743559 29 C 6.522444 8.910949 8.509079 12.905197 9.520549 30 C 5.828073 8.133092 7.910506 12.686971 9.048359 31 C 4.498946 6.780103 6.559993 11.430304 7.715592 32 H 7.055000 8.491519 7.722554 10.091743 8.026210 33 H 5.476281 7.188354 7.020933 11.444607 8.013688 34 H 2.477798 4.222196 3.211613 7.092533 3.809383 35 H 2.117408 4.259054 4.326419 9.774867 5.691086 36 H 3.478919 1.076091 2.207046 6.598469 2.933860 37 H 4.824920 2.719834 2.721745 4.570932 2.155494 38 H 6.851601 5.051569 4.634997 2.666802 3.396735 39 H 6.157436 5.875396 4.619372 2.667672 3.397083 40 H 3.755497 4.031170 2.676362 4.581131 2.144024 41 H 4.849690 7.105762 6.273068 9.809499 6.926049 42 H 7.579714 9.970715 9.581139 13.927791 10.589093 43 H 6.472937 8.681434 8.600558 13.558816 9.809219 44 H 3.045689 4.663155 4.600427 9.538701 5.745194 45 H 2.629422 3.927529 3.453227 7.856559 4.313496 46 H 2.745256 4.784262 4.142025 8.473454 5.015596 47 H 2.699371 4.527239 4.395819 9.380059 5.560171 48 H 3.427709 5.714055 5.375585 10.150999 6.475630 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397344 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015904 9.055261 9.003812 7.891233 6.680181 27 C 8.708978 9.622361 9.375600 8.147232 7.054311 28 C 10.085912 11.003942 10.739461 9.492783 8.420477 29 C 10.820842 11.835727 11.699297 10.512293 9.362628 30 C 10.278482 11.387187 11.411155 10.322176 9.090533 31 C 8.922159 10.050146 10.129321 9.089881 7.830304 32 H 8.945936 9.509477 9.230376 8.339602 7.699766 33 H 8.978987 10.029809 10.218221 9.385270 8.257454 34 H 5.153453 6.031263 5.848692 4.709239 3.525523 35 H 6.801673 8.063662 8.378198 7.512119 6.140204 36 H 2.910890 4.235714 5.266984 5.287550 4.292788 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290054 9.091652 8.712549 7.427749 6.432357 42 H 11.895511 12.901767 12.739633 11.533220 10.403168 43 H 10.988157 12.147117 12.256037 11.217129 9.955625 44 H 6.706030 7.876841 8.209120 7.450281 6.202380 45 H 5.305791 6.352950 6.569274 5.800821 4.634865 46 H 6.365128 7.340220 7.213010 6.060436 4.840764 47 H 6.750590 7.895012 8.042824 7.080930 5.780471 48 H 7.781874 8.869205 8.853066 7.736148 6.466579 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380329 32 H 5.149613 5.149221 5.730173 6.281008 6.275873 33 H 3.380932 4.288243 4.716015 4.429894 3.545424 34 H 3.182047 3.591198 4.972927 5.854772 5.615181 35 H 2.708617 3.937672 4.875912 4.948123 4.036924 36 H 7.235135 8.258240 9.529978 9.937618 9.111300 37 H 8.323989 9.154080 10.513234 11.133268 10.468557 38 H 10.034906 10.648844 12.031287 12.830908 12.334178 39 H 8.109401 8.183259 9.480723 10.594540 10.544411 40 H 5.853437 6.107320 7.455472 8.452926 8.277089 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371301 2.159251 1.079847 44 H 2.896233 4.194361 5.172797 5.233396 4.260443 45 H 3.444034 4.433391 5.669202 6.124976 5.452127 46 H 3.360003 3.612949 4.718061 5.485957 5.324530 47 H 3.996495 4.612451 5.524010 5.913598 5.448413 48 H 2.664219 3.039707 3.796371 4.215548 3.950411 31 32 33 34 35 31 C 0.000000 32 H 5.733472 0.000000 33 H 2.923014 4.152120 0.000000 34 H 4.416674 5.373888 5.236186 0.000000 35 H 2.802294 7.008355 4.401449 3.493624 0.000000 36 H 7.761631 9.337895 8.024366 5.258286 5.199080 37 H 9.094271 9.389654 9.049114 5.699765 6.827041 38 H 10.982666 10.326600 10.833216 7.060549 8.936074 39 H 9.384643 8.349626 9.759170 4.970025 8.039361 40 H 7.073600 7.171873 7.730708 2.701227 5.585704 41 H 3.358152 5.069545 4.986184 3.153181 4.414159 42 H 3.376682 6.966376 5.203471 6.903964 5.945639 43 H 2.129215 6.955951 3.776909 6.532769 4.528225 44 H 2.969389 5.152375 2.546129 3.532448 2.452456 45 H 4.131318 4.677437 3.708980 2.391551 3.254603 46 H 4.352973 7.437633 6.384553 2.558645 3.053945 47 H 4.501067 8.581887 6.690659 3.844832 2.509811 48 H 3.199776 7.601562 5.768437 3.657286 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266498 0.000000 38 H 4.687852 2.450184 0.000000 39 H 6.302266 4.943056 4.290438 0.000000 40 H 4.766381 4.285162 4.942096 2.466783 0.000000 41 H 8.179012 8.846168 10.141874 7.359694 5.433500 42 H 10.992789 12.211353 13.901701 11.576827 9.474481 43 H 9.606766 11.093465 13.060329 11.493236 9.188468 44 H 5.523674 6.713994 8.682914 7.990026 5.784106 45 H 4.824709 5.494382 7.201964 6.325332 4.279384 46 H 5.801815 6.805601 8.361160 6.284903 3.967180 47 H 5.430304 6.940087 8.820110 7.494065 5.126238 48 H 6.718572 8.074006 9.858515 7.989547 5.623303 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653855 6.242868 4.712690 0.000000 45 H 4.477376 7.181868 6.118685 1.767529 0.000000 46 H 3.373987 6.437830 6.188007 4.650857 4.329037 47 H 4.722757 6.817269 6.074883 4.768517 4.904862 48 H 3.317560 5.104880 4.705938 4.427621 4.775499 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390043 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4045682166 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3647230658 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000015 -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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3251. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3128 2664. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3251. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2406 1383. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000008 0.000004332 0.000001475 2 9 0.000002406 0.000003533 0.000001623 3 9 -0.000001767 -0.000001425 -0.000000797 4 8 -0.000000738 -0.000000942 -0.000000438 5 7 0.000003758 -0.000000791 0.000000340 6 7 0.000003681 -0.000002937 -0.000000298 7 7 0.000005686 -0.000002298 0.000000225 8 7 -0.000001213 0.000000845 0.000000096 9 7 -0.000003239 -0.000006318 -0.000002711 10 6 0.000004844 -0.000003681 -0.000000307 11 6 0.000005049 -0.000000633 0.000000605 12 6 0.000002460 0.000000445 0.000000600 13 6 0.000000222 0.000000687 0.000000268 14 6 -0.000000783 0.000002562 0.000000730 15 6 -0.000003029 0.000002766 0.000000405 16 6 -0.000000753 0.000002439 0.000000696 17 6 -0.000000314 0.000002935 0.000000916 18 6 -0.000000998 0.000001109 0.000000256 19 6 -0.000002826 -0.000005070 -0.000002200 20 6 -0.000001502 -0.000000430 -0.000000418 21 6 -0.000000974 -0.000000408 -0.000000362 22 6 -0.000001472 -0.000001869 -0.000000873 23 6 -0.000002403 -0.000003489 -0.000001633 24 6 -0.000002908 -0.000003561 -0.000001800 25 6 -0.000002446 -0.000002019 -0.000001118 26 6 0.000000336 0.000000857 0.000000314 27 6 -0.000000761 -0.000000393 -0.000000268 28 6 -0.000000719 -0.000000206 -0.000000188 29 6 0.000000299 0.000001235 0.000000471 30 6 0.000001321 0.000002523 0.000001098 31 6 0.000001285 0.000002328 0.000001015 32 1 0.000005176 -0.000005175 -0.000000842 33 1 0.000005436 0.000000811 0.000001257 34 1 -0.000001035 -0.000000917 -0.000000509 35 1 -0.000000004 0.000003792 0.000001295 36 1 -0.000000131 0.000003493 0.000001173 37 1 -0.000000172 0.000000801 0.000000244 38 1 -0.000001006 -0.000001853 -0.000000798 39 1 -0.000003669 -0.000004794 -0.000002279 40 1 -0.000002857 -0.000002102 -0.000001216 41 1 -0.000001593 -0.000001500 -0.000000801 42 1 0.000000274 0.000001342 0.000000491 43 1 0.000002194 0.000003635 0.000001628 44 1 0.000003194 0.000001851 0.000001211 45 1 0.000002374 -0.000000031 0.000000425 46 1 -0.000003809 0.000001503 -0.000000167 47 1 -0.000003769 0.000004063 0.000000713 48 1 -0.000003097 0.000002957 0.000000452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006318 RMS 0.000002236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000023 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= -2.05D-11 DEPred=-1.49D-11 R= 1.37D+00 Trust test= 1.37D+00 RLast= 3.57D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-6.26282462D-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= 2.11052724D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000546 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 -0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 -0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 -0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 -0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 -0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 -0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 -0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 -0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 -0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 -0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85595 -0.00000 0.00000 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0.00000 0.00000 -0.01043 D103 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D104 3.13706 0.00000 0.00000 0.00000 0.00000 3.13706 D105 0.02911 -0.00000 0.00000 -0.00000 -0.00000 0.02911 D106 -3.13400 -0.00000 0.00000 -0.00000 -0.00000 -3.13400 D107 -3.11849 -0.00000 0.00000 -0.00000 -0.00000 -3.11849 D108 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D109 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D110 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D111 0.00276 0.00000 0.00000 -0.00000 -0.00000 0.00276 D112 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D113 -3.13831 -0.00000 0.00000 -0.00000 -0.00000 -3.13831 D114 -0.00169 0.00000 0.00000 -0.00000 -0.00000 -0.00169 D115 0.00455 -0.00000 0.00000 -0.00000 -0.00000 0.00455 D116 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D117 -0.00481 0.00000 0.00000 0.00000 0.00000 -0.00481 D118 3.13355 0.00000 0.00000 0.00000 0.00000 3.13356 D119 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12212 -0.00000 0.00000 0.00000 0.00000 3.12212 D122 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D123 -0.01631 -0.00000 0.00000 0.00000 0.00000 -0.01631 D124 -3.13658 0.00000 0.00000 0.00000 0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.356397D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901837 8.101479 6.704203 2 9 0 -1.704625 11.027361 3.033243 3 9 0 2.317926 9.179444 -0.077771 4 8 0 1.178729 8.316906 4.486450 5 7 0 1.080394 11.284860 4.982750 6 7 0 2.362984 11.070285 5.339862 7 7 0 2.165366 13.019814 4.214706 8 7 0 -0.479053 7.325823 6.511560 9 7 0 3.573587 4.012765 12.031495 10 6 0 2.969496 12.137814 4.858356 11 6 0 0.983822 12.443674 4.310763 12 6 0 0.046624 10.313046 5.239232 13 6 0 0.063800 9.133620 4.237088 14 6 0 -1.256563 8.316970 4.394167 15 6 0 -1.258384 7.086939 3.485868 16 6 0 -1.425892 7.893478 5.822666 17 6 0 -2.170080 7.374663 8.070930 18 6 0 -0.876431 7.028213 7.795199 19 6 0 2.818874 4.523982 11.315288 20 6 0 0.069649 6.386335 8.713029 21 6 0 -0.205991 6.278589 10.080088 22 6 0 0.689041 5.667147 10.935962 23 6 0 1.889059 5.153212 10.434086 24 6 0 2.177856 5.258769 9.070991 25 6 0 1.273026 5.869932 8.223216 26 6 0 0.190198 9.631057 2.809689 27 6 0 1.219917 9.176783 1.992224 28 6 0 1.314262 9.633882 0.690921 29 6 0 0.417207 10.536736 0.151824 30 6 0 -0.612057 11.000286 0.959350 31 6 0 -0.703512 10.541398 2.257951 32 1 0 4.029047 12.287949 4.982869 33 1 0 0.047247 12.817221 3.931566 34 1 0 1.001546 7.861358 5.326692 35 1 0 -2.084778 8.971390 4.123433 36 1 0 -2.727151 7.231300 8.980375 37 1 0 -1.121328 6.686784 10.484316 38 1 0 0.469757 5.590331 11.990848 39 1 0 3.104867 4.860947 8.684482 40 1 0 1.490014 5.946588 7.168351 41 1 0 1.939325 8.473080 2.378995 42 1 0 0.526710 10.869005 -0.869542 43 1 0 -1.338839 11.711822 0.596618 44 1 0 -0.907937 10.830791 5.206125 45 1 0 0.197123 9.919346 6.241630 46 1 0 -0.406007 6.452276 3.720478 47 1 0 -2.172323 6.512831 3.626473 48 1 0 -1.194021 7.384734 2.440861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844589 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649285 4.215697 4.782662 0.000000 5 N 5.381030 3.409283 5.618997 3.010770 0.000000 6 N 6.196255 4.676299 5.738297 3.116387 1.348558 7 N 7.487600 4.510272 5.761690 4.812965 2.185662 8 N 2.551202 5.225141 7.394476 2.798492 4.521406 9 N 9.328919 12.571102 13.225187 9.010476 10.429966 10 C 7.360143 5.139217 5.791532 4.236095 2.076466 11 C 6.299330 3.296323 5.629766 4.135102 1.343035 12 C 3.966181 2.905771 5.891891 2.415143 1.441834 13 C 3.993366 2.857066 4.868387 1.404375 2.493453 14 C 2.844227 3.065794 5.789565 2.437040 3.823110 15 C 3.753386 3.991356 5.465171 2.907490 5.033197 16 C 1.731700 4.204735 7.105282 2.957839 4.299814 17 C 1.712212 6.239962 9.476326 4.995081 5.949124 18 C 2.538591 6.273382 8.764438 4.102711 5.464255 19 C 8.172339 11.460726 12.317713 7.981816 9.425117 20 C 3.975781 7.546333 9.493912 4.777147 6.239562 21 C 4.689042 8.628717 10.861271 6.112362 7.259503 22 C 6.060376 9.844516 11.674408 6.989794 8.194669 23 C 6.749591 10.109038 11.264706 6.774061 8.244278 24 C 6.283786 9.208948 9.954454 5.600757 7.364232 25 C 4.971588 7.899449 8.997281 4.467661 6.313412 26 C 5.202646 2.364317 3.615052 2.348556 2.872230 27 C 6.351998 3.614043 2.343183 2.638607 3.661516 28 C 7.502220 4.067178 1.343407 4.019805 4.604369 29 C 7.738229 3.611850 2.346847 4.929152 4.933289 30 C 6.830045 2.344243 3.602206 4.779945 4.374142 31 C 5.527657 1.356269 4.054578 3.668434 3.340597 32 H 8.278085 6.185881 6.180681 4.913241 3.114602 33 H 6.214727 2.660759 5.870620 4.673433 2.126149 34 H 4.146275 4.754665 5.716504 0.972072 3.441639 35 H 2.843361 2.357975 6.089106 3.348225 4.013587 36 H 2.443089 7.129096 10.549790 6.052255 6.849070 37 H 4.411443 8.642877 11.384177 6.627364 7.500474 38 H 6.754415 10.701772 12.725919 8.015787 9.050635 39 H 7.106550 9.648439 9.800294 5.768634 7.685569 40 H 4.913994 7.288285 7.977662 3.592757 5.782888 41 H 6.502489 4.497863 2.584180 2.245944 3.927265 42 H 8.762177 4.498407 2.586498 5.968667 5.893116 43 H 7.264994 2.557231 4.498852 5.744075 5.027239 44 H 3.697164 2.322664 6.407238 3.345403 2.051715 45 H 3.622453 3.890769 6.706719 2.571385 2.056594 46 H 4.225122 4.805216 5.411464 2.564165 5.211198 47 H 3.539550 4.577297 6.402701 3.901768 5.932277 48 H 4.648273 3.725637 4.679558 3.268535 5.181230 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844692 6.685059 0.000000 9 N 9.800617 12.008838 7.607229 0.000000 10 C 1.318834 1.356036 6.146611 10.855195 0.000000 11 C 2.201665 1.318032 5.759853 11.721639 2.082381 12 C 2.439070 3.586825 3.289173 9.913014 3.466702 13 C 3.202035 4.418097 2.955679 9.964664 4.225426 14 C 4.645019 5.818810 2.463786 10.009261 5.716109 15 C 5.693737 6.888560 3.133565 10.287187 6.728300 16 C 4.967975 6.462351 1.301272 8.865905 6.185767 17 C 6.454844 8.095324 2.300780 7.744556 7.708662 18 C 5.732437 7.613918 1.376304 6.844106 7.037345 19 C 8.875113 11.091640 6.465481 1.159261 9.984242 20 C 6.211040 8.284321 2.455643 5.378069 7.506472 21 C 7.213163 9.245006 3.729029 4.819456 8.466446 22 C 7.956904 10.070577 4.867339 3.501110 9.165549 23 C 7.822242 10.031971 5.070937 2.586498 9.002265 24 C 6.908641 9.155189 4.228779 3.502167 8.105199 25 C 6.045279 8.245315 2.849416 4.821269 7.313456 26 C 3.632375 4.166417 4.412012 11.316105 4.266774 27 C 4.012310 4.538963 5.170779 11.532294 4.476991 28 C 4.977522 4.960441 6.513290 12.857298 5.135854 29 C 5.566548 5.072351 7.180493 13.915873 5.588298 30 C 5.295721 4.731799 6.659309 13.745452 5.415141 31 C 4.379646 4.266368 5.336993 12.507549 4.775106 32 H 2.094259 2.144530 6.876232 10.879763 1.077355 33 H 3.224549 2.146541 6.090058 12.472464 3.140075 34 H 3.485813 5.403762 1.970504 8.147481 4.730776 35 H 5.066325 5.870416 3.315025 10.915241 6.009329 36 H 7.341703 8.952944 3.340348 7.705037 8.574188 37 H 7.604006 9.498296 4.074761 5.620175 8.837420 38 H 8.823254 10.887639 5.825356 3.481972 9.999534 39 H 7.091738 9.350330 4.862273 3.484480 8.222552 40 H 5.509784 7.694845 2.492166 5.633037 6.771723 41 H 3.961274 4.908535 4.923702 10.758065 4.542990 42 H 6.478357 5.758537 8.249022 14.924082 6.354990 43 H 6.050903 5.203927 7.413687 14.634337 6.075001 44 H 3.282402 3.901271 3.764692 10.637444 4.106548 45 H 2.613197 4.194675 2.693777 8.933686 3.810656 46 H 5.622785 7.070273 2.925501 9.532124 6.709257 47 H 6.653953 7.842346 3.442651 10.483806 7.719862 48 H 5.885556 6.796038 4.133429 11.228558 6.765421 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436325 1.547783 0.000000 14 C 4.696379 2.529180 1.560433 0.000000 15 C 5.865368 3.896806 2.549785 1.529047 0.000000 16 C 5.366270 2.891886 2.504235 1.499542 2.477738 17 C 7.055553 4.643962 4.773100 3.903977 4.683670 18 C 6.702914 4.263230 4.239921 3.656831 4.326623 19 C 10.730904 8.838388 8.884825 8.882447 9.191986 20 C 7.543674 5.242791 5.251824 4.913121 5.438541 21 C 8.526959 6.306706 6.508812 6.130937 6.726417 22 C 9.481639 7.379012 7.568505 7.321340 7.830208 23 C 9.563753 7.550163 7.588017 7.508989 7.869144 24 C 8.701055 6.691057 6.546016 6.559002 6.807610 25 C 7.655391 5.490855 5.291796 5.200811 5.507414 26 C 3.285404 2.527529 1.516868 2.516052 3.004687 27 C 4.012972 3.634663 2.525448 3.555498 3.569369 28 C 4.594277 4.770252 3.793312 4.696534 4.573527 29 C 4.610232 5.105789 4.333937 5.072114 5.081786 30 C 3.982735 4.384467 3.832074 4.406081 4.702692 31 C 3.267995 3.082675 2.547075 3.133268 3.707958 32 H 3.122399 4.452602 5.121442 6.637238 7.566270 33 H 1.077265 2.825045 3.696286 4.708097 5.894018 34 H 4.693617 2.632546 1.919702 2.485205 3.015898 35 H 4.637689 2.754618 2.157689 1.089726 2.154199 36 H 7.921202 5.584544 5.822971 4.937064 5.689263 37 H 8.699781 6.482653 6.813177 6.306005 7.011218 38 H 10.306129 8.250297 8.534664 8.253745 8.806872 39 H 9.006998 7.137786 6.876274 7.026590 7.142730 40 H 7.115769 4.987067 4.558900 4.567110 4.734424 41 H 4.517780 3.892139 2.721474 3.781401 3.656760 42 H 5.433608 6.152779 5.413272 6.115520 6.038226 43 H 4.441310 5.042811 4.676275 5.094426 5.453786 44 H 2.642313 1.086435 2.182589 2.664604 4.135036 45 H 3.274046 1.087406 2.157157 2.844983 4.211323 46 H 6.178746 4.173372 2.770778 2.157402 1.088295 47 H 6.753103 4.686827 3.498804 2.163998 1.088418 48 H 5.816564 4.236165 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598630 5.684846 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713986 3.015915 2.496426 3.708662 1.398727 22 C 5.964502 4.393017 3.763986 2.446815 2.417087 23 C 6.305803 5.195764 4.257615 1.427237 2.791573 24 C 5.520897 4.937781 3.753298 2.446975 2.417452 25 C 4.140234 3.760636 2.478907 3.709735 1.398107 26 C 3.835226 6.192163 5.724317 10.263400 6.737372 27 C 4.829023 7.189602 6.533418 10.541572 7.367424 28 C 6.072253 8.468130 7.877780 11.884953 8.743560 29 C 6.522444 8.910947 8.509079 12.905198 9.520549 30 C 5.828072 8.133089 7.910506 12.686972 9.048360 31 C 4.498945 6.780100 6.559992 11.430305 7.715592 32 H 7.054998 8.491506 7.722548 10.091741 8.026206 33 H 5.476280 7.188345 7.020930 11.444609 8.013687 34 H 2.477797 4.222194 3.211613 7.092535 3.809384 35 H 2.117408 4.259054 4.326420 9.774867 5.691086 36 H 3.478919 1.076091 2.207045 6.598469 2.933860 37 H 4.824920 2.719833 2.721745 4.570932 2.155494 38 H 6.851601 5.051568 4.634997 2.666802 3.396735 39 H 6.157436 5.875397 4.619372 2.667673 3.397083 40 H 3.755497 4.031170 2.676362 4.581131 2.144024 41 H 4.849690 7.105762 6.273069 9.809501 6.926051 42 H 7.579714 9.970713 9.581139 13.927793 10.589093 43 H 6.472936 8.681431 8.600557 13.558817 9.809219 44 H 3.045687 4.663146 4.600424 9.538702 5.745193 45 H 2.629419 3.927517 3.453222 7.856560 4.313494 46 H 2.745255 4.784264 4.142024 8.473448 5.015592 47 H 2.699372 4.527246 4.395820 9.380056 5.560170 48 H 3.427709 5.714058 5.375584 10.150994 6.475628 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015903 9.055260 9.003813 7.891235 6.680184 27 C 8.708977 9.622361 9.375602 8.147235 7.054314 28 C 10.085911 11.003942 10.739462 9.492786 8.420480 29 C 10.820841 11.835726 11.699298 10.512296 9.362631 30 C 10.278481 11.387187 11.411156 10.322178 9.090535 31 C 8.922158 10.050145 10.129322 9.089883 7.830306 32 H 8.945926 9.509468 9.230373 8.339606 7.699769 33 H 8.978984 10.029806 10.218222 9.385275 8.257458 34 H 5.153453 6.031263 5.848693 4.709241 3.525526 35 H 6.801673 8.063662 8.378198 7.512119 6.140205 36 H 2.910890 4.235713 5.266984 5.287550 4.292788 37 H 1.080678 2.126283 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290054 9.091653 8.712550 7.427753 6.432360 42 H 11.895510 12.901767 12.739634 11.533223 10.403171 43 H 10.988156 12.147116 12.256038 11.217132 9.955627 44 H 6.706026 7.876839 8.209121 7.450285 6.202383 45 H 5.305786 6.352947 6.569274 5.800825 4.634868 46 H 6.365125 7.340216 7.213004 6.060429 4.840758 47 H 6.750591 7.895012 8.042821 7.080926 5.780467 48 H 7.781873 8.869203 8.853062 7.736143 6.466574 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385750 1.380329 32 H 5.149617 5.149226 5.730179 6.281014 6.275878 33 H 3.380929 4.288238 4.716010 4.429890 3.545420 34 H 3.182047 3.591198 4.972927 5.854772 5.615181 35 H 2.708616 3.937671 4.875911 4.948122 4.036923 36 H 7.235131 8.258239 9.529977 9.937615 9.111296 37 H 8.323986 9.154078 10.513233 11.133266 10.468555 38 H 10.034904 10.648844 12.031286 12.830907 12.334176 39 H 8.109405 8.183264 9.480728 10.594544 10.544415 40 H 5.853441 6.107324 7.455476 8.452930 8.277093 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400768 3.862819 3.371302 2.159251 1.079847 44 H 2.896234 4.194362 5.172797 5.233396 4.260443 45 H 3.444035 4.433391 5.669202 6.124976 5.452127 46 H 3.360006 3.612952 4.718066 5.485962 5.324535 47 H 3.996495 4.612451 5.524010 5.913600 5.448415 48 H 2.664219 3.039706 3.796371 4.215550 3.950414 31 32 33 34 35 31 C 0.000000 32 H 5.733475 0.000000 33 H 2.923011 4.152120 0.000000 34 H 4.416674 5.373889 5.236185 0.000000 35 H 2.802293 7.008356 4.401450 3.493623 0.000000 36 H 7.761627 9.337878 8.024355 5.258285 5.199080 37 H 9.094268 9.389640 9.049108 5.699764 6.827041 38 H 10.982665 10.326588 10.833212 7.060548 8.936074 39 H 9.384647 8.349636 9.759177 4.970029 8.039362 40 H 7.073604 7.171882 7.730715 2.701232 5.585704 41 H 3.358152 5.069549 4.986180 3.153181 4.414158 42 H 3.376682 6.966382 5.203466 6.903964 5.945638 43 H 2.129215 6.955956 3.776906 6.532769 4.528225 44 H 2.969389 5.152375 2.546130 3.532449 2.452458 45 H 4.131318 4.677436 3.708981 2.391552 3.254604 46 H 4.352977 7.437635 6.384553 2.558641 3.053945 47 H 4.501068 8.581888 6.690658 3.844830 2.509810 48 H 3.199779 7.601563 5.768437 3.657281 2.478302 36 37 38 39 40 36 H 0.000000 37 H 2.266496 0.000000 38 H 4.687852 2.450183 0.000000 39 H 6.302267 4.943056 4.290438 0.000000 40 H 4.766382 4.285162 4.942096 2.466784 0.000000 41 H 8.179012 8.846167 10.141873 7.359699 5.433505 42 H 10.992787 12.211351 13.901700 11.576832 9.474485 43 H 9.606761 11.093461 13.060327 11.493240 9.188472 44 H 5.523662 6.713988 8.682910 7.990032 5.784111 45 H 4.824696 5.494375 7.201959 6.325338 4.279391 46 H 5.801819 6.805600 8.361157 6.284895 3.967171 47 H 5.430313 6.940091 8.820111 7.494059 5.126231 48 H 6.718576 8.074007 9.858513 7.989540 5.623297 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653855 6.242868 4.712690 0.000000 45 H 4.477376 7.181869 6.118685 1.767529 0.000000 46 H 3.373989 6.437836 6.188012 4.650857 4.329035 47 H 4.722756 6.817271 6.074885 4.768517 4.904861 48 H 3.317556 5.104883 4.705943 4.427623 4.775498 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390045 0.0703934 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4046748512 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3648296979 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000004 0.000003 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 830. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1273 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2194 1117. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 A.U. after 2 cycles NFock= 2 Conv=0.64D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000056 0.000004303 0.000001438 2 9 0.000002426 0.000003531 0.000001621 3 9 -0.000001773 -0.000001427 -0.000000805 4 8 -0.000000752 -0.000000978 -0.000000481 5 7 0.000003677 -0.000000901 0.000000316 6 7 0.000003695 -0.000002851 -0.000000312 7 7 0.000005713 -0.000002279 0.000000219 8 7 -0.000001171 0.000000950 0.000000079 9 7 -0.000003209 -0.000006338 -0.000002693 10 6 0.000004907 -0.000003725 -0.000000333 11 6 0.000005073 -0.000000586 0.000000638 12 6 0.000002361 0.000000416 0.000000598 13 6 0.000000255 0.000000709 0.000000289 14 6 -0.000000805 0.000002538 0.000000764 15 6 -0.000003010 0.000002782 0.000000404 16 6 -0.000000803 0.000002462 0.000000636 17 6 -0.000000357 0.000002899 0.000000910 18 6 -0.000001011 0.000001107 0.000000339 19 6 -0.000003008 -0.000004956 -0.000002353 20 6 -0.000001476 -0.000000437 -0.000000445 21 6 -0.000000949 -0.000000419 -0.000000319 22 6 -0.000001373 -0.000001930 -0.000000925 23 6 -0.000002343 -0.000003520 -0.000001610 24 6 -0.000002917 -0.000003550 -0.000001653 25 6 -0.000002441 -0.000002049 -0.000001082 26 6 0.000000354 0.000000862 0.000000316 27 6 -0.000000777 -0.000000375 -0.000000248 28 6 -0.000000713 -0.000000228 -0.000000140 29 6 0.000000308 0.000001226 0.000000439 30 6 0.000001327 0.000002518 0.000001105 31 6 0.000001282 0.000002311 0.000001080 32 1 0.000005163 -0.000005153 -0.000000846 33 1 0.000005439 0.000000788 0.000001260 34 1 -0.000000997 -0.000000918 -0.000000497 35 1 -0.000000017 0.000003810 0.000001296 36 1 -0.000000142 0.000003467 0.000001160 37 1 -0.000000187 0.000000791 0.000000245 38 1 -0.000001021 -0.000001866 -0.000000826 39 1 -0.000003687 -0.000004767 -0.000002280 40 1 -0.000002845 -0.000002080 -0.000001236 41 1 -0.000001587 -0.000001498 -0.000000802 42 1 0.000000268 0.000001342 0.000000491 43 1 0.000002188 0.000003640 0.000001624 44 1 0.000003180 0.000001858 0.000001196 45 1 0.000002395 -0.000000003 0.000000416 46 1 -0.000003817 0.000001510 -0.000000169 47 1 -0.000003774 0.000004054 0.000000714 48 1 -0.000003105 0.000002957 0.000000460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006338 RMS 0.000002235 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 0.000000034 Search for a local minimum. Step number 220 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= -1.77D-11 DEPred=-1.36D-12 R= 1.31D+01 Trust test= 1.31D+01 RLast= 2.57D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-2.02575474D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052726D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001901 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 -0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65388 R6 1.83695 -0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 -0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 -0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 -0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 -0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 -0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 -0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 -0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 -0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 -0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 -0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 -0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 -0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85595 0.00000 0.00000 -0.00000 -0.00000 1.85595 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12652 0.00000 0.00000 -0.00000 -0.00000 2.12652 A5 2.23828 -0.00000 0.00000 0.00000 0.00000 2.23828 A6 1.78433 -0.00000 0.00000 -0.00000 -0.00000 1.78433 A7 1.78512 0.00000 0.00000 0.00000 0.00000 1.78512 A8 1.95843 0.00000 0.00000 0.00000 0.00000 1.95843 A9 2.01205 -0.00000 0.00000 -0.00000 -0.00000 2.01205 A10 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A11 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A12 1.92748 0.00000 0.00000 0.00000 0.00000 1.92748 A13 2.13866 -0.00000 0.00000 0.00000 0.00000 2.13866 A14 2.21698 -0.00000 0.00000 -0.00000 -0.00000 2.21698 A15 1.97194 -0.00000 0.00000 -0.00000 -0.00000 1.97194 A16 1.87898 0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.88470 0.00000 0.00000 -0.00000 -0.00000 1.88470 A18 1.93174 0.00000 0.00000 0.00000 0.00000 1.93174 A19 1.89592 0.00000 0.00000 -0.00000 -0.00000 1.89592 A20 1.89888 -0.00000 0.00000 0.00000 0.00000 1.89888 A21 1.91452 -0.00000 0.00000 -0.00000 -0.00000 1.91452 A22 1.92787 -0.00000 0.00000 0.00000 0.00000 1.92787 A23 1.86674 0.00000 0.00000 -0.00000 -0.00000 1.86674 A24 1.90099 0.00000 0.00000 0.00000 0.00000 1.90099 A25 1.93940 -0.00000 0.00000 0.00000 0.00000 1.93940 A26 1.91438 -0.00000 0.00000 -0.00000 -0.00000 1.91438 A27 1.94144 -0.00000 0.00000 -0.00000 -0.00000 1.94144 A28 1.91691 0.00000 0.00000 0.00000 0.00000 1.91691 A29 1.87947 0.00000 0.00000 0.00000 0.00000 1.87947 A30 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A31 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A32 1.89700 -0.00000 0.00000 -0.00000 -0.00000 1.89700 A33 1.91786 -0.00000 0.00000 -0.00000 -0.00000 1.91786 A34 1.92685 -0.00000 0.00000 0.00000 0.00000 1.92685 A35 1.92851 -0.00000 0.00000 0.00000 0.00000 1.92851 A36 1.89886 0.00000 0.00000 0.00000 0.00000 1.89886 A37 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A38 1.89439 0.00000 0.00000 -0.00000 -0.00000 1.89439 A39 1.98566 -0.00000 0.00000 -0.00000 -0.00000 1.98566 A40 2.14989 -0.00000 0.00000 -0.00000 -0.00000 2.14989 A41 2.14761 0.00000 0.00000 0.00000 0.00000 2.14761 A42 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A43 2.10589 -0.00000 0.00000 -0.00000 -0.00000 2.10588 A44 2.24779 0.00000 0.00000 0.00000 0.00000 2.24780 A45 1.98937 -0.00000 0.00000 -0.00000 -0.00000 1.98937 A46 2.08545 -0.00000 0.00000 0.00000 0.00000 2.08545 A47 2.20833 0.00000 0.00000 0.00000 0.00000 2.20833 A48 2.11579 0.00000 0.00000 -0.00000 -0.00000 2.11579 A49 2.09186 0.00000 0.00000 0.00000 0.00000 2.09186 A50 2.07553 -0.00000 0.00000 -0.00000 -0.00000 2.07553 A51 2.10838 -0.00000 0.00000 0.00000 0.00000 2.10838 A52 2.09833 0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07639 0.00000 0.00000 -0.00000 -0.00000 2.07639 A54 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A55 2.10031 -0.00000 0.00000 -0.00000 -0.00000 2.10031 A56 2.09266 0.00000 0.00000 0.00000 0.00000 2.09266 A57 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09549 -0.00000 0.00000 0.00000 0.00000 2.09549 A59 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09396 A60 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A61 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A62 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A63 2.10810 0.00000 0.00000 0.00000 0.00000 2.10810 A64 2.08179 0.00000 0.00000 0.00000 0.00000 2.08179 A65 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A66 2.10319 -0.00000 0.00000 -0.00000 -0.00000 2.10319 A67 2.13501 -0.00000 0.00000 -0.00000 -0.00000 2.13501 A68 2.04497 0.00000 0.00000 0.00000 0.00000 2.04497 A69 2.08945 0.00000 0.00000 -0.00000 -0.00000 2.08945 A70 2.09013 -0.00000 0.00000 0.00000 0.00000 2.09013 A71 2.10361 -0.00000 0.00000 0.00000 0.00000 2.10361 A72 2.06888 0.00000 0.00000 0.00000 0.00000 2.06888 A73 2.07449 -0.00000 0.00000 -0.00000 -0.00000 2.07449 A74 2.13982 0.00000 0.00000 0.00000 0.00000 2.13982 A75 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 A76 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A77 2.12099 0.00000 0.00000 -0.00000 -0.00000 2.12099 A78 2.07770 -0.00000 0.00000 -0.00000 -0.00000 2.07770 A79 2.12204 0.00000 0.00000 -0.00000 -0.00000 2.12204 A80 2.08344 0.00000 0.00000 0.00000 0.00000 2.08344 A81 2.07417 0.00000 0.00000 -0.00000 -0.00000 2.07417 A82 2.05734 0.00000 0.00000 0.00000 0.00000 2.05734 A83 2.15148 -0.00000 0.00000 -0.00000 -0.00000 2.15148 A84 3.14103 0.00000 0.00000 -0.00000 -0.00000 3.14103 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D2 3.13329 -0.00000 0.00000 -0.00001 -0.00001 3.13328 D3 0.00539 0.00000 0.00000 0.00000 0.00000 0.00539 D4 -3.11981 0.00000 0.00000 -0.00000 -0.00000 -3.11981 D5 1.23305 0.00000 0.00000 -0.00000 -0.00000 1.23305 D6 -0.86260 -0.00000 0.00000 -0.00000 -0.00000 -0.86260 D7 -2.94505 0.00000 0.00000 -0.00000 -0.00000 -2.94506 D8 0.00640 -0.00000 0.00000 0.00000 0.00000 0.00640 D9 3.07635 -0.00000 0.00000 -0.00000 -0.00000 3.07635 D10 -0.00823 0.00000 0.00000 -0.00000 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-0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12212 0.00000 0.00000 -0.00000 -0.00000 3.12212 D122 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D123 -0.01631 -0.00000 0.00000 -0.00000 -0.00000 -0.01631 D124 -3.13658 0.00000 0.00000 0.00000 0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.365934D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901845 8.101462 6.704199 2 9 0 -1.704620 11.027370 3.033249 3 9 0 2.317913 9.179434 -0.077777 4 8 0 1.178727 8.316902 4.486447 5 7 0 1.080404 11.284856 4.982747 6 7 0 2.362995 11.070276 5.339855 7 7 0 2.165381 13.019805 4.214699 8 7 0 -0.479053 7.325831 6.511564 9 7 0 3.573590 4.012780 12.031502 10 6 0 2.969510 12.137802 4.858346 11 6 0 0.983835 12.443670 4.310760 12 6 0 0.046631 10.313046 5.239233 13 6 0 0.063800 9.133621 4.237089 14 6 0 -1.256565 8.316975 4.394170 15 6 0 -1.258393 7.086947 3.485869 16 6 0 -1.425893 7.893481 5.822668 17 6 0 -2.170088 7.374646 8.070925 18 6 0 -0.876434 7.028209 7.795200 19 6 0 2.818877 4.523994 11.315294 20 6 0 0.069648 6.386335 8.713031 21 6 0 -0.206007 6.278562 10.080084 22 6 0 0.689026 5.667123 10.935959 23 6 0 1.889060 5.153220 10.434090 24 6 0 2.177872 5.258805 9.071001 25 6 0 1.273041 5.869964 8.223225 26 6 0 0.190196 9.631058 2.809689 27 6 0 1.219911 9.176779 1.992221 28 6 0 1.314253 9.633876 0.690918 29 6 0 0.417200 10.536735 0.151824 30 6 0 -0.612059 11.000289 0.959352 31 6 0 -0.703512 10.541403 2.257954 32 1 0 4.029062 12.287933 4.982855 33 1 0 0.047261 12.817222 3.931567 34 1 0 1.001546 7.861358 5.326691 35 1 0 -2.084779 8.971399 4.123440 36 1 0 -2.727163 7.231273 8.980366 37 1 0 -1.121357 6.686731 10.484308 38 1 0 0.469730 5.590286 11.990842 39 1 0 3.104896 4.861007 8.684497 40 1 0 1.490040 5.946640 7.168364 41 1 0 1.939317 8.473072 2.378990 42 1 0 0.526702 10.869003 -0.869543 43 1 0 -1.338839 11.711829 0.596623 44 1 0 -0.907927 10.830795 5.206130 45 1 0 0.197133 9.919345 6.241630 46 1 0 -0.406016 6.452282 3.720473 47 1 0 -2.172332 6.512840 3.626477 48 1 0 -1.194034 7.384742 2.440862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844600 0.000000 3 F 8.625722 5.410557 0.000000 4 O 4.649290 4.215697 4.782661 0.000000 5 N 5.381050 3.409281 5.618998 3.010769 0.000000 6 N 6.196275 4.676298 5.738297 3.116386 1.348558 7 N 7.487622 4.510269 5.761690 4.812964 2.185662 8 N 2.551202 5.225139 7.394476 2.798491 4.521401 9 N 9.328919 12.571099 13.225191 9.010477 10.429958 10 C 7.360164 5.139214 5.791532 4.236094 2.076466 11 C 6.299351 3.296321 5.629766 4.135101 1.343035 12 C 3.966200 2.905770 5.891892 2.415143 1.441834 13 C 3.993373 2.857065 4.868387 1.404375 2.493452 14 C 2.844226 3.065795 5.789563 2.437040 3.823110 15 C 3.753375 3.991356 5.465166 2.907490 5.033196 16 C 1.731700 4.204737 7.105281 2.957840 4.299817 17 C 1.712212 6.239970 9.476326 4.995087 5.949142 18 C 2.538591 6.273384 8.764439 4.102714 5.464261 19 C 8.172339 11.460723 12.317717 7.981817 9.425110 20 C 3.975781 7.546333 9.493914 4.777149 6.239564 21 C 4.689041 8.628725 10.861279 6.112373 7.259524 22 C 6.060376 9.844522 11.674416 6.989803 8.194684 23 C 6.749592 10.109036 11.264709 6.774062 8.244272 24 C 6.283787 9.208938 9.954451 5.600749 7.364208 25 C 4.971589 7.899440 8.997277 4.467652 6.313388 26 C 5.202652 2.364317 3.615052 2.348555 2.872229 27 C 6.352000 3.614043 2.343183 2.638607 3.661516 28 C 7.502221 4.067178 1.343407 4.019805 4.604369 29 C 7.738232 3.611850 2.346847 4.929152 4.933290 30 C 6.830050 2.344243 3.602206 4.779945 4.374142 31 C 5.527664 1.356269 4.054578 3.668434 3.340596 32 H 8.278106 6.185878 6.180680 4.913239 3.114602 33 H 6.214748 2.660757 5.870622 4.673433 2.126149 34 H 4.146280 4.754665 5.716504 0.972072 3.441636 35 H 2.843361 2.357976 6.089105 3.348225 4.013587 36 H 2.443089 7.129106 10.549791 6.052262 6.849092 37 H 4.411443 8.642894 11.384191 6.627381 7.500512 38 H 6.754415 10.701782 12.725931 8.015801 9.050660 39 H 7.106551 9.648424 9.800286 5.768619 7.685529 40 H 4.913997 7.288268 7.977650 3.592734 5.782843 41 H 6.502489 4.497862 2.584180 2.245943 3.927265 42 H 8.762179 4.498407 2.586498 5.968666 5.893116 43 H 7.265000 2.557231 4.498852 5.744075 5.027239 44 H 3.697185 2.322664 6.407239 3.345404 2.051715 45 H 3.622475 3.890769 6.706719 2.571384 2.056594 46 H 4.225112 4.805214 5.411456 2.564164 5.211196 47 H 3.539531 4.577298 6.402697 3.901767 5.932277 48 H 4.648263 3.725635 4.679555 3.268537 5.181230 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844688 6.685055 0.000000 9 N 9.800608 12.008829 7.607229 0.000000 10 C 1.318834 1.356036 6.146607 10.855186 0.000000 11 C 2.201666 1.318032 5.759849 11.721630 2.082381 12 C 2.439070 3.586825 3.289168 9.913007 3.466703 13 C 3.202034 4.418096 2.955678 9.964663 4.225425 14 C 4.645019 5.818809 2.463787 10.009262 5.716108 15 C 5.693736 6.888558 3.133571 10.287196 6.728298 16 C 4.967978 6.462354 1.301272 8.865906 6.185770 17 C 6.454864 8.095344 2.300780 7.744556 7.708682 18 C 5.732444 7.613924 1.376304 6.844106 7.037353 19 C 8.875106 11.091632 6.465482 1.159261 9.984234 20 C 6.211043 8.284323 2.455643 5.378069 7.506475 21 C 7.213187 9.245030 3.729030 4.819455 8.466472 22 C 7.956922 10.070595 4.867340 3.501110 9.165570 23 C 7.822237 10.031966 5.070938 2.586497 9.002260 24 C 6.908612 9.155160 4.228778 3.502166 8.105169 25 C 6.045251 8.245288 2.849415 4.821269 7.313427 26 C 3.632374 4.166415 4.412011 11.316105 4.266772 27 C 4.012309 4.538962 5.170778 11.532296 4.476989 28 C 4.977521 4.960440 6.513289 12.857301 5.135852 29 C 5.566548 5.072349 7.180492 13.915874 5.588296 30 C 5.295720 4.731797 6.659308 13.745452 5.415139 31 C 4.379645 4.266366 5.336992 12.507548 4.775104 32 H 2.094259 2.144530 6.876228 10.879754 1.077355 33 H 3.224550 2.146541 6.090054 12.472455 3.140075 34 H 3.485810 5.403759 1.970504 8.147482 4.730772 35 H 5.066324 5.870415 3.315024 10.915241 6.009328 36 H 7.341728 8.952970 3.340348 7.705038 8.574215 37 H 7.604050 9.498340 4.074764 5.620174 8.837466 38 H 8.823286 10.887671 5.825358 3.481971 9.999568 39 H 7.091690 9.350282 4.862272 3.484480 8.222500 40 H 5.509731 7.694796 2.492164 5.633037 6.771669 41 H 3.961274 4.908534 4.923702 10.758069 4.542989 42 H 6.478357 5.758536 8.249021 14.924084 6.354988 43 H 6.050902 5.203925 7.413686 14.634335 6.074998 44 H 3.282403 3.901272 3.764686 10.637435 4.106548 45 H 2.613197 4.194676 2.693771 8.933677 3.810656 46 H 5.622783 7.070269 2.925510 9.532137 6.709253 47 H 6.653952 7.842344 3.442656 10.483815 7.719861 48 H 5.885556 6.796036 4.133435 11.228568 6.765420 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436324 1.547783 0.000000 14 C 4.696378 2.529180 1.560432 0.000000 15 C 5.865367 3.896806 2.549785 1.529047 0.000000 16 C 5.366273 2.891889 2.504236 1.499542 2.477738 17 C 7.055571 4.643977 4.773107 3.903977 4.683663 18 C 6.702920 4.263235 4.239924 3.656832 4.326624 19 C 10.730897 8.838382 8.884824 8.882448 9.191994 20 C 7.543675 5.242791 5.251825 4.913122 5.438545 21 C 8.526980 6.306721 6.508821 6.130940 6.726416 22 C 9.481654 7.379022 7.568513 7.321342 7.830210 23 C 9.563747 7.550158 7.588016 7.508991 7.869151 24 C 8.701030 6.691038 6.546007 6.559003 6.807622 25 C 7.655367 5.490835 5.291786 5.200811 5.507427 26 C 3.285402 2.527529 1.516868 2.516051 3.004685 27 C 4.012972 3.634663 2.525448 3.555497 3.569366 28 C 4.594277 4.770252 3.793312 4.696532 4.573523 29 C 4.610231 5.105790 4.333937 5.072113 5.081783 30 C 3.982733 4.384468 3.832074 4.406080 4.702689 31 C 3.267993 3.082675 2.547075 3.133268 3.707956 32 H 3.122399 4.452602 5.121441 6.637237 7.566268 33 H 1.077265 2.825046 3.696286 4.708097 5.894016 34 H 4.693615 2.632544 1.919701 2.485206 3.015901 35 H 4.637688 2.754618 2.157689 1.089726 2.154199 36 H 7.921226 5.584563 5.822979 4.937064 5.689254 37 H 8.699820 6.482683 6.813194 6.306009 7.011213 38 H 10.306155 8.250315 8.534676 8.253748 8.806870 39 H 9.006956 7.137756 6.876259 7.026590 7.142747 40 H 7.115725 4.987031 4.558880 4.567109 4.734444 41 H 4.517779 3.892140 2.721474 3.781399 3.656757 42 H 5.433608 6.152780 5.413272 6.115518 6.038222 43 H 4.441309 5.042812 4.676275 5.094425 5.453783 44 H 2.642313 1.086435 2.182589 2.664605 4.135036 45 H 3.274046 1.087406 2.157157 2.844984 4.211324 46 H 6.178743 4.173371 2.770776 2.157402 1.088295 47 H 6.753102 4.686828 3.498804 2.163998 1.088418 48 H 5.816562 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598630 5.684846 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713987 3.015914 2.496426 3.708662 1.398727 22 C 5.964503 4.393016 3.763986 2.446815 2.417087 23 C 6.305803 5.195764 4.257615 1.427237 2.791573 24 C 5.520897 4.937782 3.753298 2.446974 2.417452 25 C 4.140234 3.760638 2.478907 3.709735 1.398107 26 C 3.835227 6.192168 5.724320 10.263400 6.737373 27 C 4.829023 7.189605 6.533420 10.541574 7.367426 28 C 6.072252 8.468132 7.877781 11.884955 8.743561 29 C 6.522444 8.910950 8.509080 12.905200 9.520550 30 C 5.828073 8.133094 7.910507 12.686972 9.048361 31 C 4.498946 6.780105 6.559994 11.430304 7.715593 32 H 7.055001 8.491527 7.722556 10.091733 8.026209 33 H 5.476282 7.188362 7.020935 11.444601 8.013688 34 H 2.477799 4.222200 3.211617 7.092535 3.809386 35 H 2.117408 4.259054 4.326420 9.774867 5.691086 36 H 3.478919 1.076091 2.207046 6.598469 2.933860 37 H 4.824922 2.719831 2.721745 4.570931 2.155494 38 H 6.851602 5.051567 4.634997 2.666802 3.396735 39 H 6.157435 5.875398 4.619373 2.667672 3.397083 40 H 3.755497 4.031173 2.676363 4.581130 2.144025 41 H 4.849689 7.105763 6.273070 9.809504 6.926053 42 H 7.579713 9.970716 9.581140 13.927794 10.589095 43 H 6.472937 8.681436 8.600559 13.558816 9.809220 44 H 3.045690 4.663161 4.600428 9.538694 5.745192 45 H 2.629423 3.927537 3.453229 7.856552 4.313494 46 H 2.745256 4.784259 4.142027 8.473461 5.015599 47 H 2.699370 4.527233 4.395817 9.380063 5.560172 48 H 3.427709 5.714052 5.375586 10.151004 6.475632 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397344 0.000000 25 C 2.408830 2.782291 2.404397 1.382375 0.000000 26 C 8.015912 9.055268 9.003814 7.891228 6.680176 27 C 8.708986 9.622369 9.375604 8.147229 7.054308 28 C 10.085920 11.003950 10.739464 9.492781 8.420474 29 C 10.820850 11.835734 11.699300 10.512290 9.362625 30 C 10.278489 11.387194 11.411156 10.322171 9.090527 31 C 8.922166 10.050151 10.129321 9.089875 7.830298 32 H 8.945954 9.509491 9.230369 8.339574 7.699739 33 H 8.979002 10.029819 10.218216 9.385252 8.257436 34 H 5.153463 6.031271 5.848694 4.709234 3.525517 35 H 6.801674 8.063663 8.378198 7.512118 6.140203 36 H 2.910887 4.235712 5.266985 5.287552 4.292791 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398984 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384331 2.136881 1.079676 41 H 8.290063 9.091661 8.712553 7.427748 6.432354 42 H 11.895518 12.901775 12.739636 11.533218 10.403165 43 H 10.988164 12.147123 12.256037 11.217124 9.955620 44 H 6.706038 7.876847 8.209115 7.450266 6.202365 45 H 5.305804 6.352958 6.569268 5.800802 4.634844 46 H 6.365127 7.340220 7.213015 6.060447 4.840775 47 H 6.750583 7.895008 8.042828 7.080941 5.780483 48 H 7.781873 8.869206 8.853071 7.736156 6.466586 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398479 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385750 1.380329 32 H 5.149614 5.149224 5.730177 6.281011 6.275875 33 H 3.380929 4.288240 4.716012 4.429891 3.545421 34 H 3.182047 3.591198 4.972927 5.854772 5.615181 35 H 2.708616 3.937670 4.875910 4.948122 4.036923 36 H 7.235137 8.258242 9.529979 9.937619 9.111302 37 H 8.324002 9.154093 10.513247 11.133280 10.468570 38 H 10.034916 10.648856 12.031298 12.830919 12.334187 39 H 8.109391 8.183252 9.480717 10.594532 10.544402 40 H 5.853424 6.107309 7.455463 8.452917 8.277078 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400768 3.862819 3.371302 2.159251 1.079847 44 H 2.896234 4.194363 5.172798 5.233397 4.260445 45 H 3.444035 4.433391 5.669202 6.124977 5.452127 46 H 3.360002 3.612946 4.718059 5.485955 5.324530 47 H 3.996495 4.612448 5.524007 5.913597 5.448414 48 H 2.664219 3.039704 3.796368 4.215546 3.950411 31 32 33 34 35 31 C 0.000000 32 H 5.733473 0.000000 33 H 2.923011 4.152119 0.000000 34 H 4.416674 5.373886 5.236183 0.000000 35 H 2.802293 7.008355 4.401449 3.493624 0.000000 36 H 7.761633 9.337906 8.024376 5.258291 5.199080 37 H 9.094284 9.389690 9.049143 5.699779 6.827044 38 H 10.982676 10.326626 10.833235 7.060560 8.936076 39 H 9.384632 8.349579 9.759140 4.970015 8.039359 40 H 7.073588 7.171825 7.730676 2.701209 5.585702 41 H 3.358152 5.069547 4.986181 3.153181 4.414157 42 H 3.376682 6.966380 5.203468 6.903964 5.945638 43 H 2.129215 6.955953 3.776906 6.532769 4.528225 44 H 2.969390 5.152375 2.546131 3.532447 2.452458 45 H 4.131318 4.677436 3.708981 2.391549 3.254604 46 H 4.352973 7.437631 6.384550 2.558644 3.053945 47 H 4.501067 8.581886 6.690658 3.844832 2.509811 48 H 3.199777 7.601562 5.768435 3.657286 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266490 0.000000 38 H 4.687848 2.450183 0.000000 39 H 6.302270 4.943056 4.290438 0.000000 40 H 4.766386 4.285163 4.942096 2.466783 0.000000 41 H 8.179014 8.846181 10.141885 7.359688 5.433490 42 H 10.992790 12.211365 13.901712 11.576821 9.474472 43 H 9.606768 11.093477 13.060338 11.493226 9.188457 44 H 5.523680 6.714014 8.682925 7.990004 5.784080 45 H 4.824719 5.494408 7.201979 6.325304 4.279349 46 H 5.801812 6.805597 8.361158 6.284918 3.967198 47 H 5.430296 6.940075 8.820102 7.494082 5.126258 48 H 6.718568 8.074003 9.858514 7.989557 5.623315 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517984 0.000000 44 H 4.653856 6.242870 4.712691 0.000000 45 H 4.477376 7.181869 6.118685 1.767529 0.000000 46 H 3.373983 6.437829 6.188008 4.650857 4.329035 47 H 4.722753 6.817268 6.074884 4.768518 4.904861 48 H 3.317556 5.104878 4.705939 4.427623 4.775499 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390044 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4044791121 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3646339612 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000007 -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= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1989. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3128 2664. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1366 31. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000065 0.000004291 0.000001510 2 9 0.000002369 0.000003520 0.000001660 3 9 -0.000001757 -0.000001427 -0.000000781 4 8 -0.000000817 -0.000000934 -0.000000469 5 7 0.000003679 -0.000001124 0.000000436 6 7 0.000003349 -0.000002804 -0.000000425 7 7 0.000006087 -0.000002301 0.000000248 8 7 -0.000001194 0.000000819 0.000000057 9 7 -0.000003293 -0.000006275 -0.000002779 10 6 0.000004890 -0.000003455 -0.000000423 11 6 0.000005118 -0.000000729 0.000000841 12 6 0.000002601 0.000000565 0.000000570 13 6 0.000000329 0.000000720 0.000000302 14 6 -0.000000859 0.000002542 0.000000663 15 6 -0.000003018 0.000002759 0.000000410 16 6 -0.000000620 0.000002410 0.000000792 17 6 -0.000000426 0.000002984 0.000000980 18 6 -0.000001027 0.000001198 -0.000000024 19 6 -0.000002751 -0.000005135 -0.000002097 20 6 -0.000001439 -0.000000479 -0.000000378 21 6 -0.000000977 -0.000000392 -0.000000246 22 6 -0.000001408 -0.000001906 -0.000000855 23 6 -0.000002466 -0.000003461 -0.000001600 24 6 -0.000002895 -0.000003577 -0.000001778 25 6 -0.000002448 -0.000002036 -0.000001225 26 6 0.000000160 0.000000920 0.000000420 27 6 -0.000000762 -0.000000374 -0.000000286 28 6 -0.000000747 -0.000000123 -0.000000316 29 6 0.000000220 0.000001246 0.000000551 30 6 0.000001406 0.000002455 0.000001068 31 6 0.000001440 0.000002279 0.000000945 32 1 0.000005122 -0.000005177 -0.000000840 33 1 0.000005298 0.000000816 0.000001171 34 1 -0.000001012 -0.000000927 -0.000000479 35 1 -0.000000005 0.000003799 0.000001293 36 1 -0.000000120 0.000003501 0.000001156 37 1 -0.000000177 0.000000828 0.000000230 38 1 -0.000000999 -0.000001849 -0.000000820 39 1 -0.000003653 -0.000004805 -0.000002288 40 1 -0.000002881 -0.000002090 -0.000001194 41 1 -0.000001527 -0.000001557 -0.000000772 42 1 0.000000271 0.000001327 0.000000532 43 1 0.000002204 0.000003622 0.000001633 44 1 0.000003179 0.000001824 0.000001192 45 1 0.000002337 0.000000007 0.000000412 46 1 -0.000003824 0.000001494 -0.000000168 47 1 -0.000003784 0.000004046 0.000000704 48 1 -0.000003107 0.000002966 0.000000468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006275 RMS 0.000002237 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 0.000000047 Search for a local minimum. Step number 221 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= 3.64D-12 DEPred=-6.37D-12 R=-5.71D-01 Trust test=-5.71D-01 RLast= 5.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-2.89169509D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052722D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001994 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 -0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 -0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 -0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 -0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 -0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 -0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 -0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 -0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 -0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 -0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 -0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 -0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 -0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 -0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85595 0.00000 0.00000 0.00000 0.00000 1.85596 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12652 0.00000 0.00000 0.00000 0.00000 2.12652 A5 2.23828 0.00000 0.00000 0.00000 0.00000 2.23828 A6 1.78433 0.00000 0.00000 0.00000 0.00000 1.78433 A7 1.78512 -0.00000 0.00000 -0.00000 -0.00000 1.78512 A8 1.95843 -0.00000 0.00000 -0.00000 -0.00000 1.95843 A9 2.01205 -0.00000 0.00000 -0.00000 -0.00000 2.01205 A10 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A11 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A12 1.92748 0.00000 0.00000 0.00000 0.00000 1.92748 A13 2.13866 -0.00000 0.00000 -0.00000 -0.00000 2.13866 A14 2.21698 -0.00000 0.00000 0.00000 0.00000 2.21698 A15 1.97194 0.00000 0.00000 0.00000 0.00000 1.97194 A16 1.87898 -0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.88470 -0.00000 0.00000 0.00000 0.00000 1.88470 A18 1.93174 -0.00000 0.00000 -0.00000 -0.00000 1.93174 A19 1.89592 -0.00000 0.00000 0.00000 0.00000 1.89592 A20 1.89888 0.00000 0.00000 -0.00000 -0.00000 1.89888 A21 1.91452 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 0.000115 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.547501D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901838 8.101478 6.704203 2 9 0 -1.704628 11.027360 3.033240 3 9 0 2.317927 9.179443 -0.077769 4 8 0 1.178728 8.316910 4.486452 5 7 0 1.080393 11.284861 4.982751 6 7 0 2.362980 11.070286 5.339873 7 7 0 2.165373 13.019810 4.214707 8 7 0 -0.479054 7.325824 6.511559 9 7 0 3.573589 4.012763 12.031491 10 6 0 2.969497 12.137812 4.858366 11 6 0 0.983828 12.443672 4.310759 12 6 0 0.046620 10.313050 5.239231 13 6 0 0.063798 9.133623 4.237089 14 6 0 -1.256565 8.316971 4.394168 15 6 0 -1.258384 7.086940 3.485869 16 6 0 -1.425893 7.893479 5.822667 17 6 0 -2.170080 7.374663 8.070930 18 6 0 -0.876431 7.028213 7.795199 19 6 0 2.818876 4.523981 11.315286 20 6 0 0.069650 6.386335 8.713028 21 6 0 -0.205989 6.278589 10.080087 22 6 0 0.689043 5.667146 10.935961 23 6 0 1.889060 5.153211 10.434084 24 6 0 2.177856 5.258769 9.070990 25 6 0 1.273027 5.869933 8.223215 26 6 0 0.190197 9.631058 2.809689 27 6 0 1.219917 9.176783 1.992225 28 6 0 1.314262 9.633880 0.690922 29 6 0 0.417206 10.536733 0.151823 30 6 0 -0.612059 11.000282 0.959347 31 6 0 -0.703514 10.541397 2.257949 32 1 0 4.029048 12.287947 4.982885 33 1 0 0.047256 12.817218 3.931553 34 1 0 1.001545 7.861363 5.326694 35 1 0 -2.084780 8.971391 4.123434 36 1 0 -2.727151 7.231299 8.980375 37 1 0 -1.121326 6.686785 10.484316 38 1 0 0.469759 5.590330 11.990847 39 1 0 3.104868 4.860946 8.684480 40 1 0 1.490014 5.946588 7.168350 41 1 0 1.939325 8.473082 2.378998 42 1 0 0.526710 10.869000 -0.869543 43 1 0 -1.338842 11.711817 0.596614 44 1 0 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6.239964 9.476324 4.995080 5.949123 18 C 2.538591 6.273383 8.764436 4.102709 5.464254 19 C 8.172339 11.460729 12.317709 7.981815 9.425116 20 C 3.975781 7.546335 9.493909 4.777146 6.239561 21 C 4.689042 8.628719 10.861268 6.112360 7.259502 22 C 6.060377 9.844518 11.674405 6.989793 8.194668 23 C 6.749592 10.109041 11.264702 6.774060 8.244277 24 C 6.283786 9.208949 9.954451 5.600757 7.364232 25 C 4.971588 7.899451 8.997278 4.467661 6.313412 26 C 5.202647 2.364317 3.615052 2.348555 2.872232 27 C 6.351998 3.614043 2.343183 2.638607 3.661517 28 C 7.502220 4.067178 1.343407 4.019805 4.604371 29 C 7.738230 3.611850 2.346847 4.929152 4.933293 30 C 6.830046 2.344243 3.602206 4.779945 4.374147 31 C 5.527659 1.356269 4.054578 3.668433 3.340601 32 H 8.278081 6.185890 6.180691 4.913238 3.114602 33 H 6.214736 2.660762 5.870606 4.673426 2.126148 34 H 4.146274 4.754666 5.716504 0.972072 3.441636 35 H 2.843361 2.357975 6.089107 3.348225 4.013589 36 H 2.443089 7.129098 10.549789 6.052254 6.849069 37 H 4.411443 8.642880 11.384175 6.627362 7.500473 38 H 6.754416 10.701774 12.725916 8.015786 9.050634 39 H 7.106550 9.648441 9.800290 5.768634 7.685569 40 H 4.913994 7.288286 7.977658 3.592757 5.782888 41 H 6.502488 4.497863 2.584180 2.245943 3.927264 42 H 8.762178 4.498407 2.586498 5.968666 5.893120 43 H 7.264995 2.557231 4.498852 5.744074 5.027245 44 H 3.697169 2.322662 6.407235 3.345404 2.051715 45 H 3.622449 3.890768 6.706721 2.571386 2.056593 46 H 4.225122 4.805214 5.411462 2.564167 5.211197 47 H 3.539550 4.577295 6.402700 3.901769 5.932278 48 H 4.648273 3.725634 4.679558 3.268536 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844688 6.685058 0.000000 9 N 9.800610 12.008834 7.607229 0.000000 10 C 1.318834 1.356036 6.146607 10.855187 0.000000 11 C 2.201665 1.318032 5.759854 11.721639 2.082380 12 C 2.439070 3.586825 3.289175 9.913018 3.466703 13 C 3.202037 4.418096 2.955679 9.964665 4.225427 14 C 4.645020 5.818811 2.463786 10.009261 5.716109 15 C 5.693739 6.888560 3.133564 10.287186 6.728301 16 C 4.967972 6.462352 1.301272 8.865905 6.185765 17 C 6.454838 8.095325 2.300781 7.744556 7.708658 18 C 5.732431 7.613917 1.376304 6.844106 7.037340 19 C 8.875106 11.091636 6.465481 1.159261 9.984234 20 C 6.211033 8.284319 2.455643 5.378069 7.506465 21 C 7.213154 9.245004 3.729029 4.819456 8.466438 22 C 7.956895 10.070574 4.867339 3.501111 9.165541 23 C 7.822235 10.031968 5.070937 2.586498 9.002257 24 C 6.908635 9.155185 4.228779 3.502166 8.105192 25 C 6.045274 8.245312 2.849416 4.821269 7.313449 26 C 3.632382 4.166417 4.412011 11.316104 4.266779 27 C 4.012318 4.538961 5.170777 11.532292 4.476995 28 C 4.977532 4.960440 6.513288 12.857295 5.135861 29 C 5.566559 5.072354 7.180492 13.915871 5.588309 30 C 5.295731 4.731806 6.659309 13.745452 5.415152 31 C 4.379654 4.266374 5.336993 12.507550 4.775115 32 H 2.094259 2.144530 6.876226 10.879750 1.077355 33 H 3.224549 2.146541 6.090061 12.472468 3.140075 34 H 3.485810 5.403757 1.970503 8.147480 4.730770 35 H 5.066326 5.870420 3.315025 10.915242 6.009332 36 H 7.341697 8.952946 3.340348 7.705037 8.574184 37 H 7.603997 9.498294 4.074761 5.620175 8.837412 38 H 8.823245 10.887637 5.825356 3.481972 9.999525 39 H 7.091734 9.350325 4.862273 3.484480 8.222545 40 H 5.509780 7.694841 2.492166 5.633037 6.771717 41 H 3.961280 4.908529 4.923700 10.758062 4.542991 42 H 6.478369 5.758541 8.249020 14.924080 6.355001 43 H 6.050914 5.203937 7.413687 14.634337 6.075013 44 H 3.282402 3.901273 3.764697 10.637451 4.106548 45 H 2.613196 4.194676 2.693779 8.933692 3.810656 46 H 5.622787 7.070270 2.925501 9.532123 6.709256 47 H 6.653954 7.842346 3.442650 10.483805 7.719863 48 H 5.885560 6.796038 4.133429 11.228557 6.765424 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436322 1.547783 0.000000 14 C 4.696380 2.529180 1.560433 0.000000 15 C 5.865367 3.896806 2.549785 1.529047 0.000000 16 C 5.366272 2.891887 2.504234 1.499542 2.477738 17 C 7.055556 4.643963 4.773100 3.903977 4.683669 18 C 6.702916 4.263232 4.239921 3.656831 4.326623 19 C 10.730905 8.838391 8.884825 8.882447 9.191985 20 C 7.543675 5.242794 5.251824 4.913121 5.438541 21 C 8.526961 6.306709 6.508812 6.130937 6.726417 22 C 9.481641 7.379015 7.568505 7.321340 7.830208 23 C 9.563754 7.550167 7.588017 7.508989 7.869143 24 C 8.701054 6.691061 6.546017 6.559002 6.807609 25 C 7.655391 5.490858 5.291797 5.200811 5.507413 26 C 3.285401 2.527529 1.516868 2.516052 3.004686 27 C 4.012966 3.634663 2.525448 3.555498 3.569369 28 C 4.594272 4.770252 3.793312 4.696534 4.573526 29 C 4.610230 5.105789 4.333937 5.072114 5.081784 30 C 3.982737 4.384467 3.832074 4.406080 4.702690 31 C 3.267997 3.082675 2.547075 3.133268 3.707956 32 H 3.122398 4.452602 5.121443 6.637239 7.566271 33 H 1.077265 2.825045 3.696282 4.708098 5.894015 34 H 4.693613 2.632547 1.919702 2.485205 3.015900 35 H 4.637692 2.754618 2.157690 1.089726 2.154199 36 H 7.921207 5.584546 5.822971 4.937064 5.689263 37 H 8.699784 6.482655 6.813177 6.306005 7.011218 38 H 10.306131 8.250300 8.534664 8.253745 8.806871 39 H 9.006996 7.137790 6.876275 7.026591 7.142729 40 H 7.115768 4.987070 4.558900 4.567110 4.734423 41 H 4.517772 3.892139 2.721474 3.781401 3.656761 42 H 5.433606 6.152779 5.413272 6.115519 6.038224 43 H 4.441314 5.042811 4.676274 5.094425 5.453783 44 H 2.642314 1.086435 2.182589 2.664606 4.135037 45 H 3.274047 1.087406 2.157157 2.844981 4.211323 46 H 6.178744 4.173373 2.770778 2.157402 1.088295 47 H 6.753104 4.686828 3.498805 2.163998 1.088418 48 H 5.816562 4.236165 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598630 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713986 3.015915 2.496426 3.708662 1.398727 22 C 5.964502 4.393017 3.763987 2.446815 2.417087 23 C 6.305803 5.195764 4.257615 1.427237 2.791573 24 C 5.520897 4.937781 3.753298 2.446975 2.417452 25 C 4.140234 3.760636 2.478907 3.709735 1.398107 26 C 3.835226 6.192163 5.724317 10.263399 6.737371 27 C 4.829023 7.189601 6.533417 10.541570 7.367423 28 C 6.072252 8.468130 7.877778 11.884950 8.743558 29 C 6.522443 8.910947 8.509078 12.905197 9.520548 30 C 5.828072 8.133090 7.910506 12.686972 9.048360 31 C 4.498946 6.780101 6.559992 11.430305 7.715593 32 H 7.054995 8.491499 7.722540 10.091728 8.026196 33 H 5.476284 7.188353 7.020935 11.444613 8.013692 34 H 2.477796 4.222193 3.211612 7.092534 3.809383 35 H 2.117408 4.259054 4.326420 9.774867 5.691086 36 H 3.478919 1.076091 2.207045 6.598469 2.933860 37 H 4.824920 2.719834 2.721745 4.570932 2.155494 38 H 6.851601 5.051569 4.634997 2.666802 3.396735 39 H 6.157436 5.875397 4.619373 2.667672 3.397083 40 H 3.755497 4.031170 2.676362 4.581131 2.144024 41 H 4.849689 7.105760 6.273067 9.809498 6.926048 42 H 7.579713 9.970713 9.581138 13.927791 10.589092 43 H 6.472937 8.681432 8.600558 13.558818 9.809220 44 H 3.045692 4.663152 4.600430 9.538709 5.745200 45 H 2.629417 3.927516 3.453223 7.856566 4.313497 46 H 2.745255 4.784264 4.142023 8.473447 5.015592 47 H 2.699372 4.527246 4.395820 9.380055 5.560170 48 H 3.427709 5.714058 5.375584 10.150994 6.475627 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015903 9.055260 9.003813 7.891235 6.680183 27 C 8.708975 9.622359 9.375600 8.147233 7.054312 28 C 10.085910 11.003940 10.739460 9.492783 8.420478 29 C 10.820841 11.835725 11.699297 10.512294 9.362629 30 C 10.278482 11.387187 11.411156 10.322178 9.090535 31 C 8.922158 10.050146 10.129322 9.089884 7.830306 32 H 8.945914 9.509455 9.230361 8.339596 7.699759 33 H 8.978991 10.029813 10.218226 9.385277 8.257460 34 H 5.153451 6.031262 5.848692 4.709241 3.525526 35 H 6.801673 8.063662 8.378198 7.512120 6.140205 36 H 2.910890 4.235713 5.266984 5.287550 4.292788 37 H 1.080678 2.126283 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861934 3.384332 2.136881 1.079676 41 H 8.290051 9.091650 8.712547 7.427749 6.432357 42 H 11.895509 12.901766 12.739632 11.533221 10.403169 43 H 10.988157 12.147117 12.256038 11.217132 9.955628 44 H 6.706033 7.876846 8.209128 7.450292 6.202390 45 H 5.305788 6.352950 6.569279 5.800831 4.634873 46 H 6.365125 7.340216 7.213003 6.060429 4.840757 47 H 6.750590 7.895011 8.042820 7.080924 5.780466 48 H 7.781873 8.869203 8.853062 7.736142 6.466573 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385749 1.380328 32 H 5.149623 5.149233 5.730190 6.281028 6.275892 33 H 3.380921 4.288227 4.715998 4.429880 3.545414 34 H 3.182047 3.591198 4.972926 5.854772 5.615181 35 H 2.708617 3.937672 4.875912 4.948123 4.036924 36 H 7.235131 8.258238 9.529976 9.937615 9.111297 37 H 8.323986 9.154077 10.513231 11.133265 10.468555 38 H 10.034904 10.648842 12.031284 12.830906 12.334177 39 H 8.109404 8.183261 9.480725 10.594542 10.544414 40 H 5.853441 6.107322 7.455474 8.452928 8.277092 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371301 2.159251 1.079847 44 H 2.896232 4.194360 5.172794 5.233393 4.260440 45 H 3.444035 4.433393 5.669204 6.124977 5.452127 46 H 3.360005 3.612951 4.718063 5.485959 5.324532 47 H 3.996495 4.612450 5.524010 5.913598 5.448413 48 H 2.664219 3.039706 3.796371 4.215548 3.950411 31 32 33 34 35 31 C 0.000000 32 H 5.733486 0.000000 33 H 2.923007 4.152120 0.000000 34 H 4.416674 5.373883 5.236181 0.000000 35 H 2.802294 7.008359 4.401452 3.493623 0.000000 36 H 7.761628 9.337871 8.024364 5.258283 5.199080 37 H 9.094269 9.389628 9.049116 5.699761 6.827041 38 H 10.982666 10.326574 10.833219 7.060547 8.936075 39 H 9.384647 8.349625 9.759178 4.970029 8.039362 40 H 7.073604 7.171874 7.730715 2.701233 5.585704 41 H 3.358152 5.069552 4.986168 3.153180 4.414159 42 H 3.376682 6.966398 5.203456 6.903963 5.945639 43 H 2.129215 6.955971 3.776903 6.532769 4.528225 44 H 2.969386 5.152375 2.546132 3.532451 2.452458 45 H 4.131318 4.677435 3.708982 2.391554 3.254600 46 H 4.352975 7.437634 6.384548 2.558643 3.053945 47 H 4.501067 8.581888 6.690657 3.844831 2.509810 48 H 3.199777 7.601567 5.768432 3.657283 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266497 0.000000 38 H 4.687852 2.450184 0.000000 39 H 6.302266 4.943056 4.290438 0.000000 40 H 4.766381 4.285162 4.942096 2.466784 0.000000 41 H 8.179010 8.846164 10.141870 7.359695 5.433502 42 H 10.992787 12.211350 13.901699 11.576829 9.474483 43 H 9.606763 11.093463 13.060329 11.493240 9.188471 44 H 5.523668 6.713994 8.682918 7.990039 5.784117 45 H 4.824694 5.494375 7.201962 6.325345 4.279397 46 H 5.801819 6.805600 8.361156 6.284894 3.967170 47 H 5.430313 6.940091 8.820111 7.494057 5.126230 48 H 6.718576 8.074007 9.858513 7.989539 5.623296 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653854 6.242865 4.712687 0.000000 45 H 4.477378 7.181870 6.118685 1.767529 0.000000 46 H 3.373988 6.437832 6.188009 4.650859 4.329036 47 H 4.722756 6.817268 6.074882 4.768519 4.904860 48 H 3.317558 5.104880 4.705939 4.427622 4.775497 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390043 0.0703934 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4045899677 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3647448181 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000007 0.000007 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2037. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1304 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2037. Iteration 1 A^-1*A deviation from orthogonality is 3.65D-15 for 2749 2633. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000042 0.000004370 0.000001452 2 9 0.000002402 0.000003586 0.000001623 3 9 -0.000001784 -0.000001424 -0.000000805 4 8 -0.000000755 -0.000000958 -0.000000439 5 7 0.000003850 -0.000000874 0.000000315 6 7 0.000003786 -0.000002930 -0.000000310 7 7 0.000005717 -0.000002375 0.000000284 8 7 -0.000001245 0.000000960 0.000000184 9 7 -0.000003317 -0.000006273 -0.000002765 10 6 0.000004815 -0.000003713 -0.000000292 11 6 0.000004907 -0.000000510 0.000000515 12 6 0.000002337 0.000000399 0.000000587 13 6 0.000000280 0.000000657 0.000000269 14 6 -0.000000791 0.000002550 0.000000774 15 6 -0.000003005 0.000002830 0.000000423 16 6 -0.000000762 0.000002382 0.000000639 17 6 -0.000000334 0.000002835 0.000000895 18 6 -0.000000930 0.000001110 0.000000331 19 6 -0.000002615 -0.000005201 -0.000002045 20 6 -0.000001475 -0.000000438 -0.000000409 21 6 -0.000000969 -0.000000402 -0.000000438 22 6 -0.000001613 -0.000001819 -0.000000906 23 6 -0.000002447 -0.000003448 -0.000001710 24 6 -0.000002905 -0.000003503 -0.000001895 25 6 -0.000002539 -0.000002007 -0.000001073 26 6 0.000000381 0.000000868 0.000000333 27 6 -0.000000711 -0.000000402 -0.000000292 28 6 -0.000000750 -0.000000224 -0.000000109 29 6 0.000000383 0.000001212 0.000000414 30 6 0.000001330 0.000002540 0.000001067 31 6 0.000001227 0.000002302 0.000001067 32 1 0.000005165 -0.000005166 -0.000000848 33 1 0.000005426 0.000000796 0.000001274 34 1 -0.000001017 -0.000000925 -0.000000503 35 1 -0.000000025 0.000003815 0.000001289 36 1 -0.000000145 0.000003476 0.000001170 37 1 -0.000000173 0.000000761 0.000000256 38 1 -0.000001020 -0.000001890 -0.000000761 39 1 -0.000003626 -0.000004782 -0.000002272 40 1 -0.000002817 -0.000002081 -0.000001215 41 1 -0.000001623 -0.000001471 -0.000000819 42 1 0.000000263 0.000001344 0.000000492 43 1 0.000002173 0.000003650 0.000001626 44 1 0.000003156 0.000001857 0.000001197 45 1 0.000002428 -0.000000007 0.000000437 46 1 -0.000003803 0.000001511 -0.000000161 47 1 -0.000003764 0.000004061 0.000000718 48 1 -0.000003102 0.000002950 0.000000436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006273 RMS 0.000002235 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 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= 4.18D-11 DEPred=-7.55D-12 R=-5.54D+00 Trust test=-5.54D+00 RLast= 5.48D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-5.52794456D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052726D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003290 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 -0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65389 R6 1.83695 -0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 -0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 -0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 -0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 -0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 -0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 -0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 -0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 -0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 -0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 -0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85596 -0.00000 0.00000 -0.00000 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-0.01043 D103 -0.00195 -0.00000 0.00000 0.00000 0.00000 -0.00195 D104 3.13706 0.00000 0.00000 0.00000 0.00000 3.13706 D105 0.02911 0.00000 0.00000 0.00000 0.00000 0.02911 D106 -3.13400 0.00000 0.00000 0.00000 0.00000 -3.13400 D107 -3.11849 0.00000 0.00000 0.00000 0.00000 -3.11849 D108 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D109 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D110 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D111 0.00276 -0.00000 0.00000 0.00000 0.00000 0.00276 D112 -3.14010 -0.00000 0.00000 0.00000 0.00000 -3.14010 D113 -3.13831 -0.00000 0.00000 -0.00000 -0.00000 -3.13831 D114 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00169 D115 0.00455 -0.00000 0.00000 -0.00000 -0.00000 0.00455 D116 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D117 -0.00481 -0.00000 0.00000 0.00000 0.00000 -0.00481 D118 3.13355 -0.00000 0.00000 0.00000 0.00000 3.13356 D119 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12212 -0.00000 0.00000 -0.00000 -0.00000 3.12212 D122 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D123 -0.01631 -0.00000 0.00000 -0.00000 -0.00000 -0.01631 D124 -3.13658 0.00000 0.00000 0.00000 0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.857768D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901846 8.101462 6.704200 2 9 0 -1.704617 11.027375 3.033252 3 9 0 2.317905 9.179427 -0.077782 4 8 0 1.178725 8.316899 4.486444 5 7 0 1.080410 11.284853 4.982746 6 7 0 2.363001 11.070269 5.339852 7 7 0 2.165390 13.019799 4.214696 8 7 0 -0.479054 7.325833 6.511565 9 7 0 3.573593 4.012788 12.031505 10 6 0 2.969517 12.137795 4.858343 11 6 0 0.983843 12.443667 4.310759 12 6 0 0.046635 10.313046 5.239233 13 6 0 0.063800 9.133621 4.237088 14 6 0 -1.256567 8.316978 4.394172 15 6 0 -1.258399 7.086949 3.485870 16 6 0 -1.425894 7.893483 5.822670 17 6 0 -2.170090 7.374643 8.070925 18 6 0 -0.876435 7.028209 7.795200 19 6 0 2.818879 4.524001 11.315297 20 6 0 0.069647 6.386336 8.713032 21 6 0 -0.206019 6.278540 10.080081 22 6 0 0.689015 5.667103 10.935957 23 6 0 1.889061 5.153225 10.434092 24 6 0 2.177884 5.258831 9.071007 25 6 0 1.273052 5.869988 8.223230 26 6 0 0.190195 9.631057 2.809688 27 6 0 1.219907 9.176775 1.992218 28 6 0 1.314248 9.633873 0.690915 29 6 0 0.417197 10.536734 0.151822 30 6 0 -0.612060 11.000291 0.959352 31 6 0 -0.703512 10.541405 2.257954 32 1 0 4.029070 12.287923 4.982850 33 1 0 0.047269 12.817221 3.931567 34 1 0 1.001544 7.861355 5.326689 35 1 0 -2.084780 8.971404 4.123443 36 1 0 -2.727165 7.231270 8.980366 37 1 0 -1.121380 6.686689 10.484302 38 1 0 0.469710 5.590248 11.990836 39 1 0 3.104918 4.861052 8.684506 40 1 0 1.490061 5.946681 7.168373 41 1 0 1.939311 8.473067 2.378986 42 1 0 0.526698 10.869002 -0.869544 43 1 0 -1.338838 11.711833 0.596624 44 1 0 -0.907922 10.830797 5.206132 45 1 0 0.197138 9.919343 6.241629 46 1 0 -0.406023 6.452283 3.720472 47 1 0 -2.172339 6.512844 3.626479 48 1 0 -1.194041 7.384745 2.440863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844604 0.000000 3 F 8.625722 5.410557 0.000000 4 O 4.649291 4.215698 4.782661 0.000000 5 N 5.381055 3.409281 5.618999 3.010769 0.000000 6 N 6.196279 4.676298 5.738299 3.116386 1.348558 7 N 7.487626 4.510268 5.761691 4.812964 2.185662 8 N 2.551202 5.225139 7.394477 2.798492 4.521399 9 N 9.328920 12.571098 13.225194 9.010478 10.429952 10 C 7.360168 5.139214 5.791534 4.236093 2.076466 11 C 6.299356 3.296320 5.629767 4.135101 1.343035 12 C 3.966204 2.905771 5.891893 2.415143 1.441834 13 C 3.993375 2.857066 4.868387 1.404376 2.493452 14 C 2.844226 3.065796 5.789563 2.437039 3.823110 15 C 3.753372 3.991357 5.465165 2.907490 5.033196 16 C 1.731700 4.204738 7.105281 2.957840 4.299817 17 C 1.712212 6.239973 9.476327 4.995088 5.949146 18 C 2.538591 6.273386 8.764440 4.102715 5.464263 19 C 8.172340 11.460723 12.317720 7.981818 9.425105 20 C 3.975781 7.546334 9.493915 4.777151 6.239563 21 C 4.689041 8.628733 10.861286 6.112380 7.259538 22 C 6.060376 9.844528 11.674423 6.989810 8.194695 23 C 6.749592 10.109036 11.264711 6.774063 8.244269 24 C 6.283788 9.208931 9.954448 5.600742 7.364189 25 C 4.971590 7.899432 8.997273 4.467644 6.313368 26 C 5.202653 2.364317 3.615052 2.348556 2.872229 27 C 6.352001 3.614043 2.343183 2.638607 3.661517 28 C 7.502222 4.067178 1.343407 4.019805 4.604370 29 C 7.738233 3.611850 2.346847 4.929152 4.933290 30 C 6.830051 2.344243 3.602206 4.779945 4.374143 31 C 5.527666 1.356269 4.054578 3.668434 3.340596 32 H 8.278110 6.185878 6.180682 4.913239 3.114602 33 H 6.214753 2.660756 5.870623 4.673433 2.126149 34 H 4.146281 4.754665 5.716505 0.972072 3.441635 35 H 2.843361 2.357978 6.089105 3.348225 4.013587 36 H 2.443088 7.129108 10.549791 6.052264 6.849097 37 H 4.411442 8.642909 11.384202 6.627395 7.500541 38 H 6.754414 10.701792 12.725941 8.015811 9.050680 39 H 7.106552 9.648411 9.800278 5.768607 7.685498 40 H 4.913999 7.288254 7.977640 3.592715 5.782807 41 H 6.502490 4.497863 2.584180 2.245943 3.927266 42 H 8.762180 4.498407 2.586498 5.968667 5.893117 43 H 7.265002 2.557231 4.498852 5.744075 5.027239 44 H 3.697189 2.322665 6.407240 3.345403 2.051715 45 H 3.622480 3.890770 6.706719 2.571383 2.056593 46 H 4.225110 4.805215 5.411454 2.564163 5.211195 47 H 3.539527 4.577299 6.402695 3.901767 5.932277 48 H 4.648260 3.725636 4.679553 3.268537 5.181229 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844686 6.685053 0.000000 9 N 9.800602 12.008821 7.607230 0.000000 10 C 1.318834 1.356036 6.146605 10.855179 0.000000 11 C 2.201666 1.318032 5.759847 11.721624 2.082381 12 C 2.439070 3.586825 3.289166 9.913004 3.466702 13 C 3.202034 4.418095 2.955678 9.964663 4.225425 14 C 4.645019 5.818808 2.463788 10.009264 5.716108 15 C 5.693736 6.888557 3.133572 10.287201 6.728298 16 C 4.967979 6.462354 1.301272 8.865907 6.185770 17 C 6.454868 8.095348 2.300780 7.744557 7.708687 18 C 5.732446 7.613925 1.376304 6.844107 7.037354 19 C 8.875100 11.091626 6.465483 1.159261 9.984228 20 C 6.211042 8.284322 2.455643 5.378070 7.506474 21 C 7.213203 9.245047 3.729032 4.819456 8.466489 22 C 7.956935 10.070609 4.867341 3.501111 9.165584 23 C 7.822232 10.031961 5.070938 2.586498 9.002254 24 C 6.908589 9.155137 4.228778 3.502167 8.105144 25 C 6.045228 8.245266 2.849413 4.821269 7.313403 26 C 3.632375 4.166415 4.412011 11.316106 4.266773 27 C 4.012311 4.538963 5.170778 11.532298 4.476991 28 C 4.977523 4.960441 6.513290 12.857303 5.135854 29 C 5.566549 5.072350 7.180493 13.915875 5.588298 30 C 5.295721 4.731797 6.659309 13.745452 5.415139 31 C 4.379645 4.266366 5.336992 12.507548 4.775105 32 H 2.094258 2.144530 6.876226 10.879746 1.077355 33 H 3.224550 2.146541 6.090053 12.472450 3.140075 34 H 3.485809 5.403758 1.970504 8.147483 4.730772 35 H 5.066324 5.870415 3.315024 10.915242 6.009328 36 H 7.341733 8.952975 3.340348 7.705039 8.574220 37 H 7.604081 9.498373 4.074767 5.620174 8.837500 38 H 8.823308 10.887695 5.825360 3.481972 9.999593 39 H 7.091652 9.350244 4.862270 3.484481 8.222459 40 H 5.509689 7.694756 2.492161 5.633037 6.771626 41 H 3.961275 4.908535 4.923702 10.758071 4.542991 42 H 6.478358 5.758537 8.249022 14.924085 6.354990 43 H 6.050903 5.203925 7.413686 14.634335 6.074999 44 H 3.282402 3.901272 3.764685 10.637431 4.106548 45 H 2.613197 4.194675 2.693769 8.933673 3.810656 46 H 5.622783 7.070268 2.925513 9.532143 6.709252 47 H 6.653952 7.842344 3.442657 10.483820 7.719860 48 H 5.885556 6.796035 4.133436 11.228573 6.765420 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436323 1.547783 0.000000 14 C 4.696378 2.529180 1.560432 0.000000 15 C 5.865366 3.896805 2.549784 1.529047 0.000000 16 C 5.366273 2.891890 2.504236 1.499542 2.477738 17 C 7.055576 4.643981 4.773109 3.903977 4.683661 18 C 6.702922 4.263236 4.239925 3.656832 4.326624 19 C 10.730891 8.838378 8.884824 8.882450 9.191998 20 C 7.543674 5.242791 5.251826 4.913122 5.438546 21 C 8.526995 6.306733 6.508829 6.130942 6.726414 22 C 9.481666 7.379031 7.568519 7.321344 7.830209 23 C 9.563743 7.550156 7.588016 7.508991 7.869154 24 C 8.701010 6.691024 6.546000 6.559002 6.807629 25 C 7.655347 5.490820 5.291778 5.200810 5.507433 26 C 3.285402 2.527529 1.516868 2.516051 3.004685 27 C 4.012972 3.634664 2.525448 3.555496 3.569365 28 C 4.594277 4.770253 3.793312 4.696532 4.573522 29 C 4.610231 5.105791 4.333938 5.072113 5.081782 30 C 3.982733 4.384468 3.832075 4.406080 4.702690 31 C 3.267993 3.082676 2.547075 3.133268 3.707956 32 H 3.122399 4.452602 5.121441 6.637237 7.566268 33 H 1.077265 2.825046 3.696286 4.708097 5.894016 34 H 4.693614 2.632543 1.919701 2.485205 3.015901 35 H 4.637688 2.754618 2.157689 1.089726 2.154199 36 H 7.921231 5.584567 5.822981 4.937064 5.689252 37 H 8.699850 6.482706 6.813208 6.306013 7.011208 38 H 10.306176 8.250330 8.534686 8.253750 8.806868 39 H 9.006924 7.137733 6.876247 7.026588 7.142757 40 H 7.115690 4.987003 4.558863 4.567106 4.734455 41 H 4.517780 3.892140 2.721474 3.781399 3.656756 42 H 5.433608 6.152780 5.413272 6.115519 6.038222 43 H 4.441309 5.042812 4.676275 5.094426 5.453784 44 H 2.642313 1.086435 2.182589 2.664605 4.135036 45 H 3.274046 1.087406 2.157156 2.844984 4.211324 46 H 6.178742 4.173371 2.770776 2.157402 1.088295 47 H 6.753102 4.686827 3.498804 2.163998 1.088418 48 H 5.816561 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716247 6.598631 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218810 0.000000 21 C 4.713988 3.015912 2.496426 3.708662 1.398727 22 C 5.964504 4.393015 3.763986 2.446815 2.417087 23 C 6.305804 5.195765 4.257615 1.427237 2.791573 24 C 5.520897 4.937783 3.753298 2.446975 2.417453 25 C 4.140233 3.760640 2.478907 3.709736 1.398107 26 C 3.835227 6.192169 5.724321 10.263400 6.737374 27 C 4.829023 7.189606 6.533421 10.541576 7.367427 28 C 6.072252 8.468133 7.877782 11.884957 8.743562 29 C 6.522444 8.910952 8.509081 12.905201 9.520552 30 C 5.828074 8.133095 7.910509 12.686972 9.048362 31 C 4.498947 6.780107 6.559995 11.430304 7.715594 32 H 7.055001 8.491532 7.722557 10.091726 8.026208 33 H 5.476283 7.188366 7.020936 11.444597 8.013687 34 H 2.477798 4.222201 3.211618 7.092536 3.809387 35 H 2.117408 4.259054 4.326420 9.774867 5.691086 36 H 3.478919 1.076091 2.207046 6.598471 2.933861 37 H 4.824924 2.719828 2.721746 4.570932 2.155494 38 H 6.851604 5.051565 4.634997 2.666802 3.396735 39 H 6.157434 5.875400 4.619373 2.667673 3.397083 40 H 3.755495 4.031176 2.676363 4.581131 2.144025 41 H 4.849689 7.105764 6.273071 9.809506 6.926054 42 H 7.579714 9.970717 9.581142 13.927796 10.589096 43 H 6.472938 8.681438 8.600561 13.558816 9.809221 44 H 3.045690 4.663164 4.600428 9.538691 5.745191 45 H 2.629424 3.927542 3.453230 7.856548 4.313493 46 H 2.745256 4.784257 4.142027 8.473466 5.015601 47 H 2.699370 4.527229 4.395817 9.380068 5.560173 48 H 3.427709 5.714051 5.375586 10.151008 6.475634 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408829 2.782291 2.404398 1.382375 0.000000 26 C 8.015920 9.055274 9.003814 7.891222 6.680169 27 C 8.708993 9.622375 9.375605 8.147224 7.054302 28 C 10.085927 11.003957 10.739466 9.492777 8.420469 29 C 10.820857 11.835740 11.699301 10.512285 9.362619 30 C 10.278497 11.387200 11.411156 10.322165 9.090521 31 C 8.922174 10.050158 10.129321 9.089869 7.830291 32 H 8.945973 9.509506 9.230363 8.339548 7.699714 33 H 8.979016 10.029830 10.218213 9.385234 8.257419 34 H 5.153470 6.031277 5.848695 4.709228 3.525509 35 H 6.801676 8.063665 8.378198 7.512116 6.140201 36 H 2.910884 4.235710 5.266986 5.287555 4.292794 37 H 1.080678 2.126282 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150517 1.080279 2.141602 40 H 3.385980 3.861933 3.384331 2.136880 1.079676 41 H 8.290070 9.091668 8.712555 7.427744 6.432349 42 H 11.895525 12.901781 12.739637 11.533213 10.403160 43 H 10.988171 12.147129 12.256037 11.217118 9.955613 44 H 6.706049 7.876854 8.209111 7.450252 6.202351 45 H 5.305817 6.352968 6.569265 5.800785 4.634826 46 H 6.365125 7.340220 7.213020 6.060456 4.840784 47 H 6.750577 7.895004 8.042831 7.080952 5.780494 48 H 7.781872 8.869206 8.853074 7.736162 6.466592 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398479 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385750 1.380329 32 H 5.149615 5.149226 5.730179 6.281013 6.275876 33 H 3.380929 4.288240 4.716012 4.429891 3.545421 34 H 3.182047 3.591198 4.972927 5.854772 5.615181 35 H 2.708616 3.937670 4.875910 4.948122 4.036924 36 H 7.235139 8.258243 9.529980 9.937620 9.111303 37 H 8.324015 9.154105 10.513259 11.133293 10.468583 38 H 10.034926 10.648865 12.031308 12.830929 12.334197 39 H 8.109380 8.183242 9.480708 10.594522 10.544391 40 H 5.853410 6.107296 7.455451 8.452905 8.277066 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400768 3.862819 3.371302 2.159251 1.079847 44 H 2.896235 4.194363 5.172799 5.233398 4.260446 45 H 3.444035 4.433391 5.669203 6.124977 5.452128 46 H 3.360002 3.612945 4.718058 5.485955 5.324530 47 H 3.996494 4.612447 5.524006 5.913597 5.448414 48 H 2.664218 3.039703 3.796368 4.215546 3.950411 31 32 33 34 35 31 C 0.000000 32 H 5.733474 0.000000 33 H 2.923011 4.152119 0.000000 34 H 4.416674 5.373885 5.236183 0.000000 35 H 2.802294 7.008355 4.401449 3.493623 0.000000 36 H 7.761635 9.337911 8.024381 5.258292 5.199080 37 H 9.094297 9.389724 9.049171 5.699791 6.827049 38 H 10.982686 10.326653 10.833254 7.060569 8.936079 39 H 9.384621 8.349535 9.759112 4.970004 8.039356 40 H 7.073574 7.171780 7.730645 2.701190 5.585699 41 H 3.358152 5.069549 4.986182 3.153181 4.414156 42 H 3.376682 6.966382 5.203469 6.903964 5.945638 43 H 2.129215 6.955954 3.776906 6.532769 4.528226 44 H 2.969391 5.152375 2.546132 3.532446 2.452458 45 H 4.131319 4.677436 3.708981 2.391547 3.254604 46 H 4.352973 7.437631 6.384550 2.558644 3.053945 47 H 4.501068 8.581885 6.690658 3.844831 2.509811 48 H 3.199777 7.601562 5.768435 3.657286 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266482 0.000000 38 H 4.687845 2.450182 0.000000 39 H 6.302274 4.943056 4.290439 0.000000 40 H 4.766391 4.285163 4.942096 2.466782 0.000000 41 H 8.179015 8.846193 10.141895 7.359679 5.433478 42 H 10.992791 12.211377 13.901722 11.576811 9.474461 43 H 9.606769 11.093490 13.060348 11.493215 9.188445 44 H 5.523683 6.714035 8.682939 7.989982 5.784055 45 H 4.824724 5.494435 7.201995 6.325278 4.279316 46 H 5.801810 6.805591 8.361156 6.284930 3.967213 47 H 5.430292 6.940063 8.820095 7.494098 5.126278 48 H 6.718566 8.074000 9.858513 7.989566 5.623325 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517984 0.000000 44 H 4.653856 6.242871 4.712692 0.000000 45 H 4.477376 7.181870 6.118686 1.767529 0.000000 46 H 3.373981 6.437828 6.188008 4.650857 4.329035 47 H 4.722751 6.817267 6.074885 4.768518 4.904861 48 H 3.317555 5.104878 4.705940 4.427623 4.775499 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390044 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4044018210 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3645566706 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000020 -0.000011 0.000015 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2263. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3115 2666. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2263. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3010 1522. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000039 0.000004213 0.000001451 2 9 0.000002408 0.000003471 0.000001648 3 9 -0.000001725 -0.000001440 -0.000000804 4 8 -0.000000826 -0.000000942 -0.000000517 5 7 0.000003619 -0.000000989 0.000000311 6 7 0.000003295 -0.000002813 -0.000000361 7 7 0.000005946 -0.000002219 0.000000208 8 7 -0.000001155 0.000000793 0.000000047 9 7 -0.000003190 -0.000006330 -0.000002716 10 6 0.000005013 -0.000003519 -0.000000458 11 6 0.000005142 -0.000000749 0.000000926 12 6 0.000002561 0.000000569 0.000000584 13 6 0.000000366 0.000000747 0.000000296 14 6 -0.000000900 0.000002512 0.000000670 15 6 -0.000003010 0.000002728 0.000000399 16 6 -0.000000707 0.000002550 0.000000713 17 6 -0.000000371 0.000003027 0.000000976 18 6 -0.000001080 0.000001157 0.000000063 19 6 -0.000003053 -0.000004964 -0.000002309 20 6 -0.000001465 -0.000000464 -0.000000403 21 6 -0.000000940 -0.000000411 -0.000000219 22 6 -0.000001225 -0.000001982 -0.000000865 23 6 -0.000002438 -0.000003468 -0.000001614 24 6 -0.000002888 -0.000003622 -0.000001592 25 6 -0.000002399 -0.000002068 -0.000001163 26 6 0.000000143 0.000000930 0.000000366 27 6 -0.000000837 -0.000000343 -0.000000220 28 6 -0.000000688 -0.000000182 -0.000000256 29 6 0.000000148 0.000001284 0.000000529 30 6 0.000001367 0.000002457 0.000001131 31 6 0.000001488 0.000002262 0.000001008 32 1 0.000005159 -0.000005160 -0.000000837 33 1 0.000005399 0.000000756 0.000001195 34 1 -0.000000989 -0.000000925 -0.000000476 35 1 0.000000003 0.000003796 0.000001304 36 1 -0.000000117 0.000003491 0.000001147 37 1 -0.000000185 0.000000852 0.000000228 38 1 -0.000000992 -0.000001838 -0.000000868 39 1 -0.000003709 -0.000004790 -0.000002276 40 1 -0.000002890 -0.000002094 -0.000001230 41 1 -0.000001514 -0.000001565 -0.000000775 42 1 0.000000278 0.000001334 0.000000506 43 1 0.000002215 0.000003615 0.000001631 44 1 0.000003205 0.000001824 0.000001186 45 1 0.000002312 0.000000003 0.000000413 46 1 -0.000003834 0.000001492 -0.000000174 47 1 -0.000003790 0.000004040 0.000000701 48 1 -0.000003111 0.000002974 0.000000493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006330 RMS 0.000002237 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 0.000000058 Search for a local minimum. Step number 223 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 223 DE= -4.68D-11 DEPred=-1.86D-11 R= 2.52D+00 Trust test= 2.52D+00 RLast= 8.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-5.38259931D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052721D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002960 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 -0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 -0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65389 -0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 -0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 -0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 -0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 -0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 -0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 -0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 -0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 -0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 -0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 -0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 -0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 -0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 -0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 -0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 -0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 -0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85595 0.00000 0.00000 0.00000 0.00000 1.85595 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12652 -0.00000 0.00000 0.00000 0.00000 2.12652 A5 2.23828 0.00000 0.00000 0.00000 0.00000 2.23828 A6 1.78433 0.00000 0.00000 0.00000 0.00000 1.78433 A7 1.78512 -0.00000 0.00000 -0.00000 -0.00000 1.78512 A8 1.95843 -0.00000 0.00000 -0.00000 -0.00000 1.95843 A9 2.01205 -0.00000 0.00000 -0.00000 -0.00000 2.01205 A10 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A11 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A12 1.92748 0.00000 0.00000 0.00000 0.00000 1.92748 A13 2.13866 -0.00000 0.00000 -0.00000 -0.00000 2.13866 A14 2.21698 -0.00000 0.00000 0.00000 0.00000 2.21698 A15 1.97194 0.00000 0.00000 0.00000 0.00000 1.97194 A16 1.87898 -0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.88470 -0.00000 0.00000 0.00000 0.00000 1.88470 A18 1.93174 -0.00000 0.00000 -0.00000 -0.00000 1.93174 A19 1.89592 -0.00000 0.00000 0.00000 0.00000 1.89592 A20 1.89888 0.00000 0.00000 -0.00000 -0.00000 1.89888 A21 1.91452 0.00000 0.00000 0.00000 0.00000 1.91452 A22 1.92787 0.00000 0.00000 0.00000 0.00000 1.92787 A23 1.86674 -0.00000 0.00000 -0.00000 -0.00000 1.86674 A24 1.90099 -0.00000 0.00000 -0.00000 -0.00000 1.90099 A25 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A26 1.91438 0.00000 0.00000 -0.00000 -0.00000 1.91438 A27 1.94144 0.00000 0.00000 0.00000 0.00000 1.94144 A28 1.91691 -0.00000 0.00000 -0.00000 -0.00000 1.91691 A29 1.87947 -0.00000 0.00000 -0.00000 -0.00000 1.87947 A30 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A31 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A32 1.89700 0.00000 0.00000 0.00000 0.00000 1.89700 A33 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A34 1.92685 0.00000 0.00000 -0.00000 -0.00000 1.92685 A35 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A36 1.89886 -0.00000 0.00000 -0.00000 -0.00000 1.89886 A37 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A38 1.89439 0.00000 0.00000 -0.00000 -0.00000 1.89439 A39 1.98566 0.00000 0.00000 0.00000 0.00000 1.98566 A40 2.14988 0.00000 0.00000 0.00000 0.00000 2.14989 A41 2.14761 -0.00000 0.00000 -0.00000 -0.00000 2.14761 A42 1.92937 0.00000 0.00000 -0.00000 -0.00000 1.92937 A43 2.10588 -0.00000 0.00000 0.00000 0.00000 2.10589 A44 2.24780 -0.00000 0.00000 -0.00000 -0.00000 2.24779 A45 1.98937 0.00000 0.00000 0.00000 0.00000 1.98937 A46 2.08545 0.00000 0.00000 -0.00000 -0.00000 2.08545 A47 2.20833 -0.00000 0.00000 -0.00000 -0.00000 2.20833 A48 2.11579 0.00000 0.00000 0.00000 0.00000 2.11579 A49 2.09186 0.00000 0.00000 -0.00000 -0.00000 2.09186 A50 2.07553 -0.00000 0.00000 0.00000 0.00000 2.07553 A51 2.10838 -0.00000 0.00000 -0.00000 -0.00000 2.10838 A52 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A53 2.07639 0.00000 0.00000 0.00000 0.00000 2.07639 A54 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A55 2.10031 -0.00000 0.00000 0.00000 0.00000 2.10031 A56 2.09266 -0.00000 0.00000 0.00000 0.00000 2.09266 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09549 -0.00000 0.00000 -0.00000 -0.00000 2.09549 A59 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A60 2.09020 0.00000 0.00000 -0.00000 -0.00000 2.09020 A61 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A62 2.10026 -0.00000 0.00000 0.00000 0.00000 2.10026 A63 2.10810 -0.00000 0.00000 -0.00000 -0.00000 2.10810 A64 2.08179 -0.00000 0.00000 -0.00000 -0.00000 2.08179 A65 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A66 2.10319 0.00000 0.00000 0.00000 0.00000 2.10319 A67 2.13501 -0.00000 0.00000 -0.00000 -0.00000 2.13501 A68 2.04497 0.00000 0.00000 0.00000 0.00000 2.04497 A69 2.08945 -0.00000 0.00000 0.00000 0.00000 2.08945 A70 2.09013 0.00000 0.00000 0.00000 0.00000 2.09013 A71 2.10361 0.00000 0.00000 -0.00000 -0.00000 2.10361 A72 2.06888 0.00000 0.00000 0.00000 0.00000 2.06888 A73 2.07449 0.00000 0.00000 0.00000 0.00000 2.07449 A74 2.13982 -0.00000 0.00000 -0.00000 -0.00000 2.13982 A75 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 A76 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A77 2.12099 0.00000 0.00000 0.00000 0.00000 2.12099 A78 2.07770 -0.00000 0.00000 -0.00000 -0.00000 2.07770 A79 2.12204 -0.00000 0.00000 -0.00000 -0.00000 2.12204 A80 2.08344 0.00000 0.00000 0.00000 0.00000 2.08344 A81 2.07417 -0.00000 0.00000 -0.00000 -0.00000 2.07417 A82 2.05734 0.00000 0.00000 -0.00000 -0.00000 2.05734 A83 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A84 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 D1 0.00036 0.00000 0.00000 0.00000 0.00000 0.00037 D2 3.13328 0.00000 0.00000 0.00001 0.00001 3.13329 D3 0.00539 -0.00000 0.00000 -0.00000 -0.00000 0.00539 D4 -3.11981 -0.00000 0.00000 0.00000 0.00000 -3.11981 D5 1.23305 -0.00000 0.00000 0.00000 0.00000 1.23305 D6 -0.86260 0.00000 0.00000 0.00000 0.00000 -0.86260 D7 -2.94506 -0.00000 0.00000 0.00000 0.00000 -2.94505 D8 0.00640 -0.00000 0.00000 -0.00000 -0.00000 0.00640 D9 3.07635 -0.00000 0.00000 -0.00000 -0.00000 3.07635 D10 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00823 D11 -3.13780 -0.00000 0.00000 -0.00000 -0.00000 -3.13780 D12 -3.07232 0.00000 0.00000 0.00000 0.00000 -3.07232 D13 0.08130 -0.00000 0.00000 -0.00000 -0.00000 0.08130 D14 -1.35647 -0.00000 0.00000 -0.00000 -0.00000 -1.35647 D15 2.78834 -0.00000 0.00000 -0.00000 -0.00000 2.78834 D16 0.74081 0.00000 0.00000 -0.00000 -0.00000 0.74081 D17 1.69924 -0.00000 0.00000 -0.00000 -0.00000 1.69924 D18 -0.43914 -0.00000 0.00000 -0.00000 -0.00000 -0.43914 D19 -2.48667 0.00000 0.00000 -0.00000 -0.00000 -2.48667 D20 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D21 3.13065 0.00000 0.00000 -0.00000 -0.00000 3.13065 D22 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D23 -3.13520 0.00000 0.00000 0.00000 0.00000 -3.13520 D24 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D25 3.13490 0.00000 0.00000 0.00000 0.00000 3.13490 D26 -0.00604 -0.00000 0.00000 -0.00000 -0.00000 -0.00604 D27 -3.13897 -0.00000 0.00000 -0.00001 -0.00001 -3.13897 D28 0.01043 -0.00000 0.00000 0.00000 0.00000 0.01043 D29 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3.13375 D102 -0.01043 0.00000 0.00000 0.00000 0.00000 -0.01043 D103 -0.00195 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D104 3.13706 -0.00000 0.00000 -0.00000 -0.00000 3.13706 D105 0.02911 -0.00000 0.00000 -0.00000 -0.00000 0.02911 D106 -3.13400 -0.00000 0.00000 -0.00000 -0.00000 -3.13400 D107 -3.11849 -0.00000 0.00000 -0.00000 -0.00000 -3.11849 D108 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D109 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D110 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D111 0.00276 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D112 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D113 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13831 D114 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 D115 0.00455 0.00000 0.00000 0.00000 0.00000 0.00455 D116 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D117 -0.00481 0.00000 0.00000 -0.00000 -0.00000 -0.00481 D118 3.13356 0.00000 0.00000 -0.00000 -0.00000 3.13355 D119 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12212 0.00000 0.00000 0.00000 0.00000 3.12212 D122 0.00185 -0.00000 0.00000 -0.00000 -0.00000 0.00185 D123 -0.01631 0.00000 0.00000 0.00000 0.00000 -0.01631 D124 -3.13658 -0.00000 0.00000 -0.00000 -0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.610058D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901840 8.101471 6.704200 2 9 0 -1.704627 11.027362 3.033243 3 9 0 2.317924 9.179442 -0.077771 4 8 0 1.178727 8.316908 4.486450 5 7 0 1.080396 11.284859 4.982751 6 7 0 2.362983 11.070282 5.339871 7 7 0 2.165376 13.019808 4.214708 8 7 0 -0.479053 7.325825 6.511560 9 7 0 3.573590 4.012769 12.031495 10 6 0 2.969501 12.137808 4.858364 11 6 0 0.983831 12.443672 4.310761 12 6 0 0.046622 10.313049 5.239231 13 6 0 0.063798 9.133622 4.237088 14 6 0 -1.256565 8.316971 4.394167 15 6 0 -1.258387 7.086942 3.485867 16 6 0 -1.425893 7.893478 5.822666 17 6 0 -2.170082 7.374657 8.070928 18 6 0 -0.876431 7.028211 7.795198 19 6 0 2.818877 4.523986 11.315289 20 6 0 0.069650 6.386335 8.713029 21 6 0 -0.205991 6.278587 10.080087 22 6 0 0.689041 5.667145 10.935961 23 6 0 1.889060 5.153215 10.434086 24 6 0 2.177859 5.258775 9.070992 25 6 0 1.273029 5.869938 8.223217 26 6 0 0.190196 9.631058 2.809689 27 6 0 1.219915 9.176783 1.992224 28 6 0 1.314259 9.633880 0.690921 29 6 0 0.417204 10.536735 0.151824 30 6 0 -0.612060 11.000284 0.959349 31 6 0 -0.703514 10.541398 2.257950 32 1 0 4.029052 12.287941 4.982881 33 1 0 0.047259 12.817219 3.931558 34 1 0 1.001546 7.861362 5.326693 35 1 0 -2.084780 8.971392 4.123435 36 1 0 -2.727154 7.231290 8.980372 37 1 0 -1.121330 6.686778 10.484314 38 1 0 0.469755 5.590327 11.990847 39 1 0 3.104873 4.860957 8.684484 40 1 0 1.490018 5.946595 7.168352 41 1 0 1.939323 8.473080 2.378996 42 1 0 0.526707 10.869002 -0.869543 43 1 0 -1.338842 11.711821 0.596617 44 1 0 -0.907937 10.830796 5.206121 45 1 0 0.197116 9.919349 6.241630 46 1 0 -0.406009 6.452279 3.720474 47 1 0 -2.172325 6.512833 3.626472 48 1 0 -1.194025 7.384737 2.440860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844594 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649286 4.215697 4.782661 0.000000 5 N 5.381037 3.409287 5.618998 3.010767 0.000000 6 N 6.196257 4.676305 5.738305 3.116385 1.348558 7 N 7.487610 4.510280 5.761688 4.812960 2.185662 8 N 2.551202 5.225140 7.394474 2.798491 4.521403 9 N 9.328919 12.571102 13.225185 9.010476 10.429961 10 C 7.360148 5.139224 5.791537 4.236091 2.076466 11 C 6.299341 3.296330 5.629761 4.135098 1.343035 12 C 3.966187 2.905770 5.891891 2.415144 1.441834 13 C 3.993368 2.857065 4.868387 1.404375 2.493453 14 C 2.844226 3.065794 5.789565 2.437040 3.823111 15 C 3.753382 3.991354 5.465169 2.907491 5.033198 16 C 1.731700 4.204735 7.105281 2.957839 4.299815 17 C 1.712212 6.239965 9.476325 4.995081 5.949128 18 C 2.538591 6.273383 8.764436 4.102710 5.464255 19 C 8.172339 11.460727 12.317712 7.981816 9.425113 20 C 3.975781 7.546334 9.493910 4.777146 6.239560 21 C 4.689042 8.628718 10.861270 6.112362 7.259503 22 C 6.060376 9.844517 11.674407 6.989794 8.194668 23 C 6.749591 10.109039 11.264704 6.774061 8.244274 24 C 6.283786 9.208947 9.954452 5.600756 7.364227 25 C 4.971588 7.899449 8.997279 4.467660 6.313407 26 C 5.202648 2.364317 3.615052 2.348555 2.872232 27 C 6.351999 3.614043 2.343183 2.638607 3.661517 28 C 7.502220 4.067178 1.343407 4.019804 4.604371 29 C 7.738230 3.611850 2.346847 4.929152 4.933293 30 C 6.830047 2.344243 3.602206 4.779945 4.374147 31 C 5.527660 1.356269 4.054578 3.668433 3.340600 32 H 8.278088 6.185889 6.180689 4.913237 3.114602 33 H 6.214742 2.660763 5.870610 4.673428 2.126148 34 H 4.146276 4.754665 5.716504 0.972072 3.441635 35 H 2.843361 2.357975 6.089106 3.348225 4.013589 36 H 2.443089 7.129100 10.549789 6.052256 6.849075 37 H 4.411443 8.642879 11.384177 6.627365 7.500476 38 H 6.754415 10.701774 12.725919 8.015788 9.050635 39 H 7.106550 9.648438 9.800292 5.768633 7.685562 40 H 4.913995 7.288283 7.977658 3.592754 5.782880 41 H 6.502488 4.497862 2.584180 2.245943 3.927264 42 H 8.762178 4.498407 2.586498 5.968666 5.893119 43 H 7.264996 2.557231 4.498852 5.744074 5.027244 44 H 3.697176 2.322661 6.407235 3.345404 2.051715 45 H 3.622455 3.890767 6.706721 2.571387 2.056594 46 H 4.225119 4.805214 5.411460 2.564166 5.211197 47 H 3.539544 4.577295 6.402699 3.901769 5.932278 48 H 4.648269 3.725633 4.679557 3.268537 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844686 6.685056 0.000000 9 N 9.800606 12.008829 7.607229 0.000000 10 C 1.318834 1.356036 6.146606 10.855182 0.000000 11 C 2.201665 1.318032 5.759852 11.721634 2.082380 12 C 2.439070 3.586825 3.289173 9.913015 3.466703 13 C 3.202036 4.418096 2.955679 9.964664 4.225426 14 C 4.645019 5.818811 2.463787 10.009262 5.716109 15 C 5.693738 6.888560 3.133567 10.287190 6.728301 16 C 4.967973 6.462353 1.301272 8.865906 6.185766 17 C 6.454843 8.095329 2.300780 7.744556 7.708663 18 C 5.732432 7.613917 1.376304 6.844106 7.037341 19 C 8.875103 11.091632 6.465482 1.159261 9.984230 20 C 6.211033 8.284318 2.455643 5.378069 7.506465 21 C 7.213156 9.245005 3.729029 4.819456 8.466441 22 C 7.956896 10.070574 4.867339 3.501111 9.165542 23 C 7.822232 10.031964 5.070938 2.586498 9.002253 24 C 6.908629 9.155178 4.228779 3.502166 8.105185 25 C 6.045268 8.245306 2.849416 4.821269 7.313443 26 C 3.632381 4.166418 4.412011 11.316104 4.266778 27 C 4.012316 4.538962 5.170777 11.532293 4.476994 28 C 4.977530 4.960441 6.513288 12.857297 5.135860 29 C 5.566558 5.072355 7.180492 13.915872 5.588307 30 C 5.295730 4.731806 6.659308 13.745452 5.415151 31 C 4.379653 4.266374 5.336992 12.507549 4.775114 32 H 2.094259 2.144530 6.876224 10.879745 1.077355 33 H 3.224549 2.146541 6.090059 12.472463 3.140075 34 H 3.485808 5.403756 1.970503 8.147480 4.730769 35 H 5.066326 5.870420 3.315025 10.915242 6.009332 36 H 7.341703 8.952951 3.340348 7.705037 8.574190 37 H 7.604002 9.498298 4.074761 5.620175 8.837417 38 H 8.823248 10.887638 5.825357 3.481972 9.999528 39 H 7.091725 9.350316 4.862273 3.484479 8.222535 40 H 5.509771 7.694833 2.492166 5.633037 6.771708 41 H 3.961278 4.908530 4.923700 10.758064 4.542990 42 H 6.478367 5.758542 8.249020 14.924081 6.355000 43 H 6.050912 5.203937 7.413686 14.634336 6.075012 44 H 3.282402 3.901272 3.764696 10.637448 4.106548 45 H 2.613197 4.194676 2.693776 8.933688 3.810656 46 H 5.622786 7.070271 2.925504 9.532128 6.709255 47 H 6.653954 7.842346 3.442652 10.483809 7.719862 48 H 5.885559 6.796038 4.133431 11.228561 6.765423 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436323 1.547783 0.000000 14 C 4.696380 2.529181 1.560433 0.000000 15 C 5.865368 3.896806 2.549785 1.529047 0.000000 16 C 5.366273 2.891888 2.504235 1.499542 2.477738 17 C 7.055560 4.643967 4.773102 3.903977 4.683668 18 C 6.702917 4.263233 4.239921 3.656831 4.326624 19 C 10.730900 8.838389 8.884825 8.882448 9.191989 20 C 7.543674 5.242793 5.251824 4.913121 5.438543 21 C 8.526961 6.306709 6.508813 6.130937 6.726418 22 C 9.481640 7.379014 7.568506 7.321340 7.830210 23 C 9.563750 7.550164 7.588017 7.508990 7.869146 24 C 8.701049 6.691057 6.546016 6.559003 6.807613 25 C 7.655386 5.490854 5.291795 5.200812 5.507418 26 C 3.285403 2.527528 1.516868 2.516051 3.004686 27 C 4.012968 3.634663 2.525448 3.555498 3.569368 28 C 4.594274 4.770252 3.793312 4.696533 4.573525 29 C 4.610232 5.105789 4.333937 5.072113 5.081783 30 C 3.982738 4.384467 3.832074 4.406080 4.702689 31 C 3.267998 3.082675 2.547075 3.133268 3.707956 32 H 3.122398 4.452602 5.121443 6.637238 7.566271 33 H 1.077265 2.825045 3.696283 4.708099 5.894016 34 H 4.693613 2.632546 1.919702 2.485206 3.015901 35 H 4.637692 2.754618 2.157690 1.089726 2.154199 36 H 7.921211 5.584550 5.822973 4.937064 5.689261 37 H 8.699786 6.482657 6.813179 6.306005 7.011218 38 H 10.306131 8.250301 8.534665 8.253745 8.806873 39 H 9.006989 7.137785 6.876273 7.026592 7.142735 40 H 7.115761 4.987065 4.558898 4.567111 4.734429 41 H 4.517774 3.892139 2.721474 3.781401 3.656760 42 H 5.433608 6.152779 5.413272 6.115519 6.038223 43 H 4.441315 5.042811 4.676274 5.094425 5.453783 44 H 2.642314 1.086435 2.182589 2.664606 4.135037 45 H 3.274047 1.087406 2.157157 2.844981 4.211323 46 H 6.178745 4.173373 2.770778 2.157402 1.088295 47 H 6.753105 4.686828 3.498805 2.163998 1.088418 48 H 5.816563 4.236165 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598629 5.684847 0.000000 20 C 3.586408 2.530903 1.466113 4.218809 0.000000 21 C 4.713986 3.015915 2.496426 3.708662 1.398727 22 C 5.964502 4.393017 3.763987 2.446815 2.417087 23 C 6.305803 5.195764 4.257615 1.427237 2.791573 24 C 5.520898 4.937781 3.753298 2.446975 2.417452 25 C 4.140235 3.760636 2.478907 3.709735 1.398107 26 C 3.835226 6.192164 5.724317 10.263400 6.737371 27 C 4.829022 7.189602 6.533417 10.541572 7.367423 28 C 6.072252 8.468130 7.877779 11.884952 8.743558 29 C 6.522443 8.910948 8.509078 12.905198 9.520548 30 C 5.828072 8.133090 7.910505 12.686972 9.048359 31 C 4.498945 6.780101 6.559992 11.430305 7.715592 32 H 7.054996 8.491504 7.722542 10.091724 8.026195 33 H 5.476284 7.188356 7.020935 11.444608 8.013690 34 H 2.477797 4.222195 3.211613 7.092535 3.809383 35 H 2.117408 4.259053 4.326419 9.774867 5.691086 36 H 3.478919 1.076091 2.207045 6.598468 2.933860 37 H 4.824919 2.719833 2.721745 4.570932 2.155494 38 H 6.851602 5.051568 4.634997 2.666802 3.396735 39 H 6.157437 5.875397 4.619373 2.667672 3.397083 40 H 3.755497 4.031170 2.676362 4.581131 2.144024 41 H 4.849689 7.105761 6.273067 9.809500 6.926049 42 H 7.579713 9.970714 9.581138 13.927792 10.589092 43 H 6.472936 8.681432 8.600558 13.558817 9.809219 44 H 3.045693 4.663156 4.600431 9.538707 5.745199 45 H 2.629418 3.927520 3.453224 7.856563 4.313495 46 H 2.745255 4.784263 4.142025 8.473453 5.015595 47 H 2.699372 4.527243 4.395820 9.380059 5.560172 48 H 3.427709 5.714057 5.375585 10.150998 6.475629 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015904 9.055261 9.003813 7.891234 6.680183 27 C 8.708977 9.622360 9.375601 8.147233 7.054312 28 C 10.085911 11.003942 10.739461 9.492784 8.420478 29 C 10.820841 11.835726 11.699298 10.512294 9.362629 30 C 10.278482 11.387187 11.411156 10.322177 9.090534 31 C 8.922158 10.050145 10.129322 9.089882 7.830305 32 H 8.945917 9.509457 9.230358 8.339589 7.699753 33 H 8.978990 10.029811 10.218222 9.385272 8.257456 34 H 5.153453 6.031263 5.848692 4.709241 3.525525 35 H 6.801672 8.063662 8.378198 7.512120 6.140205 36 H 2.910889 4.235713 5.266983 5.287549 4.292788 37 H 1.080678 2.126283 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861934 3.384332 2.136881 1.079676 41 H 8.290053 9.091652 8.712549 7.427750 6.432357 42 H 11.895510 12.901767 12.739633 11.533221 10.403169 43 H 10.988156 12.147117 12.256038 11.217131 9.955626 44 H 6.706033 7.876846 8.209126 7.450288 6.202387 45 H 5.305789 6.352950 6.569277 5.800826 4.634869 46 H 6.365127 7.340219 7.213009 6.060435 4.840763 47 H 6.750591 7.895013 8.042824 7.080930 5.780471 48 H 7.781874 8.869205 8.853065 7.736147 6.466578 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385749 1.380328 32 H 5.149622 5.149231 5.730188 6.281026 6.275890 33 H 3.380924 4.288230 4.716001 4.429883 3.545417 34 H 3.182047 3.591198 4.972926 5.854772 5.615181 35 H 2.708617 3.937672 4.875912 4.948123 4.036924 36 H 7.235132 8.258238 9.529977 9.937616 9.111298 37 H 8.323987 9.154078 10.513233 11.133266 10.468556 38 H 10.034905 10.648844 12.031286 12.830907 12.334177 39 H 8.109403 8.183261 9.480725 10.594542 10.544413 40 H 5.853439 6.107321 7.455473 8.452928 8.277091 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896231 4.194359 5.172794 5.233392 4.260439 45 H 3.444035 4.433393 5.669204 6.124977 5.452126 46 H 3.360004 3.612949 4.718062 5.485957 5.324531 47 H 3.996495 4.612450 5.524009 5.913597 5.448412 48 H 2.664218 3.039706 3.796370 4.215547 3.950410 31 32 33 34 35 31 C 0.000000 32 H 5.733484 0.000000 33 H 2.923009 4.152120 0.000000 34 H 4.416674 5.373882 5.236181 0.000000 35 H 2.802294 7.008358 4.401453 3.493624 0.000000 36 H 7.761629 9.337878 8.024368 5.258285 5.199080 37 H 9.094269 9.389634 9.049117 5.699764 6.827040 38 H 10.982666 10.326578 10.833218 7.060549 8.936074 39 H 9.384645 8.349615 9.759171 4.970028 8.039362 40 H 7.073602 7.171864 7.730709 2.701230 5.585705 41 H 3.358152 5.069551 4.986171 3.153180 4.414158 42 H 3.376682 6.966396 5.203459 6.903963 5.945639 43 H 2.129215 6.955970 3.776905 6.532769 4.528225 44 H 2.969385 5.152375 2.546131 3.532450 2.452458 45 H 4.131317 4.677436 3.708981 2.391553 3.254600 46 H 4.352974 7.437633 6.384550 2.558645 3.053945 47 H 4.501066 8.581888 6.690659 3.844833 2.509811 48 H 3.199776 7.601566 5.768433 3.657285 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266496 0.000000 38 H 4.687851 2.450184 0.000000 39 H 6.302266 4.943056 4.290438 0.000000 40 H 4.766381 4.285162 4.942096 2.466784 0.000000 41 H 8.179011 8.846167 10.141873 7.359696 5.433502 42 H 10.992787 12.211351 13.901701 11.576829 9.474482 43 H 9.606764 11.093463 13.060329 11.493238 9.188470 44 H 5.523673 6.713996 8.682918 7.990034 5.784113 45 H 4.824699 5.494377 7.201962 6.325339 4.279390 46 H 5.801818 6.805601 8.361159 6.284902 3.967178 47 H 5.430309 6.940090 8.820112 7.494064 5.126236 48 H 6.718574 8.074007 9.858515 7.989545 5.623302 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653854 6.242864 4.712686 0.000000 45 H 4.477379 7.181869 6.118684 1.767529 0.000000 46 H 3.373987 6.437831 6.188008 4.650859 4.329037 47 H 4.722756 6.817268 6.074882 4.768519 4.904860 48 H 3.317558 5.104879 4.705938 4.427622 4.775498 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390043 0.0703934 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4045515838 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3647064360 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000023 0.000009 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 4.07D-15 for 1365 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2371 620. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000003 0.000004466 0.000001483 2 9 0.000002337 0.000003626 0.000001644 3 9 -0.000001853 -0.000001392 -0.000000754 4 8 -0.000000727 -0.000000958 -0.000000404 5 7 0.000003899 -0.000001000 0.000000442 6 7 0.000003970 -0.000002914 -0.000000356 7 7 0.000005762 -0.000002433 0.000000269 8 7 -0.000001311 0.000001018 0.000000157 9 7 -0.000003257 -0.000006329 -0.000002683 10 6 0.000004640 -0.000003731 -0.000000206 11 6 0.000004962 -0.000000365 0.000000378 12 6 0.000002310 0.000000321 0.000000619 13 6 0.000000221 0.000000602 0.000000332 14 6 -0.000000760 0.000002572 0.000000790 15 6 -0.000003019 0.000002837 0.000000428 16 6 -0.000000645 0.000002234 0.000000743 17 6 -0.000000415 0.000002797 0.000000914 18 6 -0.000000828 0.000001151 0.000000191 19 6 -0.000002954 -0.000004937 -0.000002418 20 6 -0.000001455 -0.000000450 -0.000000405 21 6 -0.000000981 -0.000000412 -0.000000362 22 6 -0.000001463 -0.000001903 -0.000000971 23 6 -0.000002257 -0.000003580 -0.000001543 24 6 -0.000002960 -0.000003500 -0.000001711 25 6 -0.000002462 -0.000002040 -0.000001093 26 6 0.000000488 0.000000788 0.000000393 27 6 -0.000000606 -0.000000438 -0.000000413 28 6 -0.000000780 -0.000000192 -0.000000147 29 6 0.000000469 0.000001153 0.000000437 30 6 0.000001368 0.000002560 0.000000948 31 6 0.000001114 0.000002393 0.000001019 32 1 0.000005131 -0.000005176 -0.000000852 33 1 0.000005340 0.000000849 0.000001250 34 1 -0.000001042 -0.000000915 -0.000000514 35 1 -0.000000032 0.000003824 0.000001274 36 1 -0.000000167 0.000003473 0.000001202 37 1 -0.000000189 0.000000752 0.000000254 38 1 -0.000001053 -0.000001878 -0.000000785 39 1 -0.000003657 -0.000004750 -0.000002291 40 1 -0.000002824 -0.000002067 -0.000001198 41 1 -0.000001649 -0.000001451 -0.000000809 42 1 0.000000255 0.000001339 0.000000519 43 1 0.000002160 0.000003656 0.000001633 44 1 0.000003125 0.000001874 0.000001199 45 1 0.000002448 -0.000000002 0.000000430 46 1 -0.000003798 0.000001517 -0.000000159 47 1 -0.000003753 0.000004073 0.000000718 48 1 -0.000003094 0.000002941 0.000000406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006329 RMS 0.000002236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000358 RMS 0.000000077 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= 3.41D-11 DEPred=-1.61D-11 R=-2.12D+00 Trust test=-2.12D+00 RLast= 8.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-1.01019998D-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= 2.11052725D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004382 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 -0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65389 R6 1.83695 -0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 -0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 -0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 -0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 -0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 -0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 -0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 -0.00000 0.00000 0.00000 0.00000 2.64204 R35 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000271 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-3.422425D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901848 8.101462 6.704202 2 9 0 -1.704616 11.027379 3.033252 3 9 0 2.317898 9.179419 -0.077785 4 8 0 1.178723 8.316899 4.486444 5 7 0 1.080416 11.284852 4.982744 6 7 0 2.363005 11.070266 5.339853 7 7 0 2.165401 13.019792 4.214690 8 7 0 -0.479054 7.325838 6.511568 9 7 0 3.573595 4.012791 12.031506 10 6 0 2.969525 12.137789 4.858341 11 6 0 0.983853 12.443664 4.310752 12 6 0 0.046638 10.313048 5.239232 13 6 0 0.063799 9.133622 4.237088 14 6 0 -1.256569 8.316982 4.394174 15 6 0 -1.258405 7.086953 3.485873 16 6 0 -1.425895 7.893486 5.822673 17 6 0 -2.170092 7.374641 8.070926 18 6 0 -0.876436 7.028210 7.795202 19 6 0 2.818881 4.524004 11.315297 20 6 0 0.069646 6.386336 8.713033 21 6 0 -0.206031 6.278515 10.080078 22 6 0 0.689003 5.667079 10.935953 23 6 0 1.889063 5.153227 10.434093 24 6 0 2.177897 5.258858 9.071013 25 6 0 1.273064 5.870014 8.223236 26 6 0 0.190193 9.631057 2.809688 27 6 0 1.219903 9.176772 1.992217 28 6 0 1.314243 9.633868 0.690913 29 6 0 0.417194 10.536730 0.151820 30 6 0 -0.612061 11.000290 0.959351 31 6 0 -0.703512 10.541406 2.257954 32 1 0 4.029078 12.287915 4.982850 33 1 0 0.047280 12.817219 3.931558 34 1 0 1.001542 7.861356 5.326689 35 1 0 -2.084781 8.971409 4.123447 36 1 0 -2.727168 7.231266 8.980366 37 1 0 -1.121403 6.686643 10.484297 38 1 0 0.469688 5.590204 11.990829 39 1 0 3.104941 4.861100 8.684515 40 1 0 1.490082 5.946726 7.168382 41 1 0 1.939307 8.473063 2.378985 42 1 0 0.526694 10.868996 -0.869547 43 1 0 -1.338838 11.711833 0.596623 44 1 0 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6.239978 9.476327 4.995090 5.949153 18 C 2.538591 6.273389 8.764439 4.102716 5.464265 19 C 8.172341 11.460724 12.317719 7.981817 9.425103 20 C 3.975781 7.546337 9.493915 4.777151 6.239565 21 C 4.689041 8.628744 10.861291 6.112389 7.259557 22 C 6.060376 9.844537 11.674427 6.989817 8.194710 23 C 6.749593 10.109038 11.264710 6.774063 8.244268 24 C 6.283789 9.208925 9.954441 5.600735 7.364171 25 C 4.971591 7.899426 8.997266 4.467635 6.313349 26 C 5.202655 2.364318 3.615052 2.348556 2.872230 27 C 6.352002 3.614044 2.343183 2.638607 3.661517 28 C 7.502222 4.067178 1.343407 4.019805 4.604371 29 C 7.738234 3.611850 2.346847 4.929152 4.933292 30 C 6.830054 2.344243 3.602206 4.779946 4.374145 31 C 5.527669 1.356269 4.054578 3.668434 3.340598 32 H 8.278114 6.185881 6.180688 4.913238 3.114602 33 H 6.214762 2.660755 5.870615 4.673429 2.126149 34 H 4.146281 4.754665 5.716504 0.972072 3.441634 35 H 2.843361 2.357979 6.089105 3.348225 4.013587 36 H 2.443088 7.129113 10.549791 6.052266 6.849105 37 H 4.411441 8.642928 11.384212 6.627409 7.500575 38 H 6.754413 10.701806 12.725949 8.015821 9.050705 39 H 7.106553 9.648399 9.800266 5.768593 7.685467 40 H 4.914001 7.288239 7.977626 3.592695 5.782770 41 H 6.502490 4.497863 2.584180 2.245943 3.927265 42 H 8.762181 4.498407 2.586497 5.968667 5.893119 43 H 7.265005 2.557231 4.498852 5.744075 5.027241 44 H 3.697197 2.322666 6.407240 3.345404 2.051715 45 H 3.622486 3.890771 6.706720 2.571383 2.056593 46 H 4.225107 4.805214 5.411451 2.564164 5.211194 47 H 3.539521 4.577300 6.402694 3.901767 5.932276 48 H 4.648257 3.725635 4.679552 3.268538 5.181230 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844684 6.685051 0.000000 9 N 9.800597 12.008817 7.607230 0.000000 10 C 1.318834 1.356036 6.146603 10.855173 0.000000 11 C 2.201666 1.318032 5.759847 11.721622 2.082381 12 C 2.439070 3.586825 3.289166 9.913003 3.466702 13 C 3.202036 4.418094 2.955678 9.964663 4.225425 14 C 4.645019 5.818808 2.463788 10.009264 5.716108 15 C 5.693737 6.888556 3.133574 10.287203 6.728298 16 C 4.967979 6.462355 1.301272 8.865906 6.185770 17 C 6.454872 8.095356 2.300780 7.744557 7.708692 18 C 5.732447 7.613929 1.376304 6.844107 7.037355 19 C 8.875095 11.091622 6.465483 1.159261 9.984222 20 C 6.211042 8.284324 2.455643 5.378070 7.506474 21 C 7.213221 9.245068 3.729034 4.819455 8.466509 22 C 7.956950 10.070627 4.867343 3.501110 9.165600 23 C 7.822229 10.031959 5.070939 2.586497 9.002250 24 C 6.908566 9.155115 4.228777 3.502167 8.105119 25 C 6.045204 8.245244 2.849412 4.821269 7.313378 26 C 3.632378 4.166413 4.412011 11.316105 4.266775 27 C 4.012315 4.538960 5.170778 11.532297 4.476993 28 C 4.977528 4.960439 6.513290 12.857302 5.135858 29 C 5.566554 5.072350 7.180493 13.915875 5.588302 30 C 5.295726 4.731798 6.659309 13.745452 5.415144 31 C 4.379649 4.266366 5.336993 12.507548 4.775108 32 H 2.094258 2.144530 6.876223 10.879737 1.077355 33 H 3.224550 2.146541 6.090053 12.472450 3.140075 34 H 3.485808 5.403755 1.970503 8.147483 4.730769 35 H 5.066325 5.870415 3.315024 10.915242 6.009329 36 H 7.341738 8.952985 3.340348 7.705040 8.574227 37 H 7.604114 9.498412 4.074771 5.620173 8.837537 38 H 8.823333 10.887726 5.825362 3.481971 9.999621 39 H 7.091613 9.350205 4.862268 3.484481 8.222417 40 H 5.509644 7.694714 2.492158 5.633036 6.771580 41 H 3.961279 4.908532 4.923702 10.758071 4.542992 42 H 6.478364 5.758537 8.249022 14.924085 6.354995 43 H 6.050908 5.203927 7.413687 14.634336 6.075004 44 H 3.282402 3.901273 3.764686 10.637432 4.106548 45 H 2.613195 4.194676 2.693769 8.933673 3.810655 46 H 5.622783 7.070265 2.925514 9.532145 6.709252 47 H 6.653953 7.842342 3.442658 10.483822 7.719860 48 H 5.885559 6.796033 4.133438 11.228576 6.765421 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436321 1.547783 0.000000 14 C 4.696377 2.529180 1.560432 0.000000 15 C 5.865364 3.896805 2.549784 1.529047 0.000000 16 C 5.366275 2.891891 2.504237 1.499542 2.477737 17 C 7.055584 4.643987 4.773111 3.903976 4.683658 18 C 6.702926 4.263239 4.239926 3.656832 4.326624 19 C 10.730890 8.838378 8.884824 8.882450 9.192000 20 C 7.543677 5.242793 5.251827 4.913123 5.438546 21 C 8.527016 6.306749 6.508838 6.130944 6.726411 22 C 9.481684 7.379044 7.568526 7.321346 7.830207 23 C 9.563743 7.550156 7.588017 7.508992 7.869156 24 C 8.700992 6.691012 6.545993 6.559001 6.807635 25 C 7.655328 5.490806 5.291770 5.200808 5.507439 26 C 3.285399 2.527529 1.516868 2.516051 3.004684 27 C 4.012968 3.634664 2.525448 3.555496 3.569364 28 C 4.594273 4.770253 3.793312 4.696532 4.573521 29 C 4.610229 5.105791 4.333938 5.072113 5.081781 30 C 3.982732 4.384469 3.832075 4.406081 4.702688 31 C 3.267991 3.082677 2.547076 3.133269 3.707955 32 H 3.122399 4.452602 5.121442 6.637237 7.566268 33 H 1.077265 2.825046 3.696283 4.708096 5.894013 34 H 4.693611 2.632543 1.919701 2.485205 3.015902 35 H 4.637688 2.754618 2.157689 1.089726 2.154199 36 H 7.921241 5.584573 5.822983 4.937063 5.689249 37 H 8.699888 6.482734 6.813224 6.306018 7.011202 38 H 10.306205 8.250350 8.534697 8.253753 8.806864 39 H 9.006892 7.137711 6.876234 7.026586 7.142765 40 H 7.115653 4.986975 4.558846 4.567103 4.734467 41 H 4.517775 3.892140 2.721474 3.781398 3.656755 42 H 5.433606 6.152781 5.413273 6.115519 6.038220 43 H 4.441308 5.042813 4.676275 5.094426 5.453783 44 H 2.642315 1.086435 2.182589 2.664605 4.135037 45 H 3.274047 1.087406 2.157156 2.844983 4.211324 46 H 6.178739 4.173371 2.770775 2.157402 1.088295 47 H 6.753100 4.686827 3.498804 2.163998 1.088418 48 H 5.816558 4.236165 2.804845 2.165268 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598631 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218810 0.000000 21 C 4.713990 3.015911 2.496426 3.708662 1.398727 22 C 5.964505 4.393014 3.763987 2.446815 2.417087 23 C 6.305804 5.195765 4.257616 1.427237 2.791574 24 C 5.520896 4.937785 3.753299 2.446974 2.417453 25 C 4.140232 3.760641 2.478907 3.709735 1.398107 26 C 3.835228 6.192171 5.724322 10.263400 6.737375 27 C 4.829023 7.189607 6.533422 10.541575 7.367428 28 C 6.072252 8.468134 7.877783 11.884956 8.743563 29 C 6.522444 8.910953 8.509082 12.905200 9.520552 30 C 5.828075 8.133098 7.910511 12.686972 9.048363 31 C 4.498948 6.780111 6.559998 11.430304 7.715596 32 H 7.055001 8.491536 7.722558 10.091718 8.026207 33 H 5.476286 7.188377 7.020942 11.444597 8.013692 34 H 2.477798 4.222202 3.211618 7.092536 3.809388 35 H 2.117408 4.259054 4.326420 9.774867 5.691086 36 H 3.478919 1.076091 2.207046 6.598472 2.933862 37 H 4.824927 2.719825 2.721747 4.570931 2.155495 38 H 6.851605 5.051564 4.634997 2.666802 3.396735 39 H 6.157433 5.875402 4.619373 2.667673 3.397083 40 H 3.755494 4.031179 2.676364 4.581130 2.144025 41 H 4.849689 7.105764 6.273071 9.809505 6.926054 42 H 7.579714 9.970719 9.581142 13.927795 10.589096 43 H 6.472939 8.681441 8.600563 13.558816 9.809223 44 H 3.045693 4.663172 4.600433 9.538691 5.745194 45 H 2.629425 3.927549 3.453234 7.856548 4.313496 46 H 2.745256 4.784255 4.142027 8.473468 5.015602 47 H 2.699369 4.527224 4.395815 9.380069 5.560172 48 H 3.427709 5.714048 5.375586 10.151010 6.475634 21 22 23 24 25 21 C 0.000000 22 C 1.381109 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782270 2.421043 1.397344 0.000000 25 C 2.408829 2.782291 2.404397 1.382375 0.000000 26 C 8.015928 9.055281 9.003815 7.891215 6.680162 27 C 8.709000 9.622381 9.375605 8.147218 7.054295 28 C 10.085933 11.003962 10.739466 9.492770 8.420462 29 C 10.820864 11.835747 11.699301 10.512279 9.362612 30 C 10.278506 11.387208 11.411157 10.322159 9.090515 31 C 8.922183 10.050166 10.129322 9.089863 7.830284 32 H 8.945992 9.509522 9.230357 8.339519 7.699686 33 H 8.979037 10.029849 10.218214 9.385219 8.257403 34 H 5.153477 6.031283 5.848695 4.709222 3.525501 35 H 6.801679 8.063667 8.378198 7.512115 6.140199 36 H 2.910881 4.235709 5.266987 5.287558 4.292797 37 H 1.080678 2.126282 3.378874 3.862812 3.393044 38 H 2.140406 1.080172 2.151511 3.398984 3.862442 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384331 2.136880 1.079676 41 H 8.290076 9.091673 8.712555 7.427737 6.432342 42 H 11.895532 12.901787 12.739637 11.533206 10.403153 43 H 10.988181 12.147137 12.256038 11.217111 9.955607 44 H 6.706065 7.876868 8.209113 7.450242 6.202339 45 H 5.305835 6.352982 6.569265 5.800772 4.634810 46 H 6.365121 7.340218 7.213022 6.060463 4.840792 47 H 6.750569 7.894998 8.042832 7.080960 5.780503 48 H 7.781870 8.869205 8.853076 7.736167 6.466597 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385750 1.380329 32 H 5.149618 5.149230 5.730185 6.281019 6.275882 33 H 3.380923 4.288233 4.716005 4.429885 3.545416 34 H 3.182047 3.591198 4.972927 5.854772 5.615181 35 H 2.708617 3.937671 4.875911 4.948123 4.036925 36 H 7.235141 8.258244 9.529981 9.937622 9.111306 37 H 8.324030 9.154118 10.513271 11.133307 10.468599 38 H 10.034937 10.648875 12.031317 12.830939 12.334209 39 H 8.109367 8.183230 9.480695 10.594510 10.544378 40 H 5.853394 6.107281 7.455437 8.452891 8.277052 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400768 3.862819 3.371301 2.159251 1.079847 44 H 2.896235 4.194363 5.172799 5.233398 4.260446 45 H 3.444035 4.433392 5.669203 6.124978 5.452128 46 H 3.360000 3.612942 4.718055 5.485952 5.324528 47 H 3.996494 4.612446 5.524005 5.913596 5.448413 48 H 2.664218 3.039703 3.796366 4.215544 3.950409 31 32 33 34 35 31 C 0.000000 32 H 5.733478 0.000000 33 H 2.923006 4.152119 0.000000 34 H 4.416674 5.373883 5.236180 0.000000 35 H 2.802295 7.008356 4.401449 3.493622 0.000000 36 H 7.761639 9.337917 8.024394 5.258293 5.199079 37 H 9.094314 9.389761 9.049208 5.699804 6.827054 38 H 10.982698 10.326682 10.833283 7.060578 8.936082 39 H 9.384609 8.349487 9.759084 4.969992 8.039353 40 H 7.073560 7.171731 7.730613 2.701169 5.585695 41 H 3.358152 5.069552 4.986175 3.153181 4.414156 42 H 3.376682 6.966389 5.203462 6.903964 5.945639 43 H 2.129215 6.955960 3.776902 6.532769 4.528227 44 H 2.969391 5.152375 2.546133 3.532446 2.452458 45 H 4.131320 4.677434 3.708983 2.391547 3.254603 46 H 4.352972 7.437630 6.384546 2.558645 3.053945 47 H 4.501067 8.581886 6.690656 3.844831 2.509812 48 H 3.199776 7.601564 5.768431 3.657288 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266474 0.000000 38 H 4.687842 2.450181 0.000000 39 H 6.302278 4.943056 4.290438 0.000000 40 H 4.766396 4.285163 4.942096 2.466781 0.000000 41 H 8.179015 8.846204 10.141903 7.359667 5.433462 42 H 10.992792 12.211391 13.901732 11.576799 9.474448 43 H 9.606773 11.093507 13.060361 11.493203 9.188431 44 H 5.523692 6.714064 8.682959 7.989964 5.784032 45 H 4.824731 5.494466 7.202017 6.325255 4.279285 46 H 5.801807 6.805585 8.361151 6.284941 3.967228 47 H 5.430286 6.940049 8.820084 7.494111 5.126297 48 H 6.718563 8.073997 9.858510 7.989573 5.623334 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517984 0.000000 44 H 4.653856 6.242871 4.712693 0.000000 45 H 4.477376 7.181870 6.118687 1.767529 0.000000 46 H 3.373979 6.437825 6.188006 4.650857 4.329035 47 H 4.722751 6.817266 6.074884 4.768518 4.904861 48 H 3.317555 5.104876 4.705938 4.427623 4.775499 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390043 0.0703935 0.0657190 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4042882422 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3644430921 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000039 -0.000013 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= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1304 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3190 386. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000019 0.000004097 0.000001408 2 9 0.000002483 0.000003432 0.000001622 3 9 -0.000001661 -0.000001465 -0.000000852 4 8 -0.000000875 -0.000000931 -0.000000536 5 7 0.000003560 -0.000000875 0.000000202 6 7 0.000003165 -0.000002804 -0.000000320 7 7 0.000005863 -0.000002166 0.000000246 8 7 -0.000001078 0.000000725 0.000000065 9 7 -0.000003179 -0.000006315 -0.000002730 10 6 0.000005165 -0.000003543 -0.000000545 11 6 0.000005154 -0.000000831 0.000001042 12 6 0.000002576 0.000000613 0.000000552 13 6 0.000000444 0.000000760 0.000000224 14 6 -0.000000929 0.000002496 0.000000666 15 6 -0.000002995 0.000002728 0.000000402 16 6 -0.000000844 0.000002713 0.000000596 17 6 -0.000000315 0.000003078 0.000000967 18 6 -0.000001183 0.000001105 0.000000203 19 6 -0.000002995 -0.000005045 -0.000002197 20 6 -0.000001497 -0.000000447 -0.000000409 21 6 -0.000000949 -0.000000404 -0.000000227 22 6 -0.000001233 -0.000001960 -0.000000852 23 6 -0.000002471 -0.000003440 -0.000001635 24 6 -0.000002861 -0.000003644 -0.000001616 25 6 -0.000002411 -0.000002062 -0.000001173 26 6 0.000000039 0.000001015 0.000000289 27 6 -0.000000934 -0.000000302 -0.000000119 28 6 -0.000000649 -0.000000222 -0.000000207 29 6 0.000000066 0.000001347 0.000000507 30 6 0.000001336 0.000002436 0.000001237 31 6 0.000001574 0.000002174 0.000001065 32 1 0.000005182 -0.000005148 -0.000000836 33 1 0.000005460 0.000000697 0.000001217 34 1 -0.000000965 -0.000000932 -0.000000466 35 1 0.000000016 0.000003791 0.000001313 36 1 -0.000000089 0.000003499 0.000001117 37 1 -0.000000178 0.000000876 0.000000219 38 1 -0.000000984 -0.000001828 -0.000000872 39 1 -0.000003710 -0.000004802 -0.000002281 40 1 -0.000002898 -0.000002100 -0.000001259 41 1 -0.000001493 -0.000001583 -0.000000784 42 1 0.000000286 0.000001340 0.000000479 43 1 0.000002227 0.000003609 0.000001625 44 1 0.000003218 0.000001815 0.000001175 45 1 0.000002298 0.000000007 0.000000429 46 1 -0.000003836 0.000001484 -0.000000177 47 1 -0.000003801 0.000004026 0.000000700 48 1 -0.000003117 0.000002985 0.000000524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006315 RMS 0.000002238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000451 RMS 0.000000087 Search for a local minimum. Step number 225 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= -1.32D-11 DEPred=-3.42D-11 R= 3.85D-01 Trust test= 3.85D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-1.20794306D-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= 2.11052719D-03 Quartic linear search produced a step of -0.36344. Iteration 1 RMS(Cart)= 0.00001488 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 -0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 -0.00000 0.00000 -0.00000 0.00000 3.23561 R3 2.56298 -0.00000 -0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65389 -0.00000 -0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 0.00000 0.00000 -0.00000 0.00000 1.83695 R7 2.54841 -0.00000 -0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 -0.00000 -0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 -0.00000 0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 0.00000 -0.00000 0.00000 -0.00000 2.60084 R15 2.19069 0.00000 -0.00000 0.00000 0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 -0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05307 -0.00000 -0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 -0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 -0.00000 -0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 0.00000 -0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 -0.00000 -0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 -0.00000 -0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 -0.00000 -0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 -0.00000 -0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 -0.00000 -0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 -0.00000 0.00000 -0.00000 0.00000 2.69709 R33 2.64321 0.00000 -0.00000 0.00000 -0.00000 2.64321 R34 2.64204 0.00000 -0.00000 0.00000 0.00000 2.64204 R35 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 -0.00000 -0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 -0.00000 -0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 -0.00000 0.00000 -0.00000 0.00000 2.64060 R40 2.61231 0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 -0.00000 -0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 -0.00000 -0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 -0.00000 -0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 -0.00000 -0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 -0.00000 -0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85595 0.00000 0.00000 0.00000 0.00000 1.85595 A3 1.91577 -0.00000 -0.00000 -0.00000 -0.00000 1.91577 A4 2.12652 -0.00000 0.00000 0.00000 0.00000 2.12652 A5 2.23828 0.00000 0.00000 0.00000 0.00000 2.23828 A6 1.78433 0.00000 0.00000 0.00000 0.00000 1.78433 A7 1.78512 -0.00000 -0.00000 -0.00000 -0.00000 1.78512 A8 1.95843 -0.00000 -0.00000 -0.00000 -0.00000 1.95843 A9 2.01205 -0.00000 -0.00000 -0.00000 -0.00000 2.01205 A10 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A11 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A12 1.92748 0.00000 0.00000 0.00000 0.00000 1.92748 A13 2.13866 -0.00000 -0.00000 -0.00000 -0.00000 2.13866 A14 2.21698 -0.00000 0.00000 0.00000 0.00000 2.21698 A15 1.97194 0.00000 0.00000 0.00000 0.00000 1.97194 A16 1.87898 -0.00000 -0.00000 -0.00000 -0.00000 1.87898 A17 1.88470 -0.00000 0.00000 0.00000 0.00000 1.88470 A18 1.93174 -0.00000 -0.00000 -0.00000 -0.00000 1.93174 A19 1.89592 -0.00000 0.00000 0.00000 0.00000 1.89592 A20 1.89888 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 0.00000 0.00534 D101 3.13375 0.00000 0.00000 0.00000 0.00000 3.13375 D102 -0.01043 0.00000 0.00000 0.00000 0.00000 -0.01043 D103 -0.00195 0.00000 -0.00000 -0.00000 -0.00000 -0.00195 D104 3.13706 -0.00000 -0.00000 -0.00000 -0.00000 3.13706 D105 0.02911 -0.00000 -0.00000 -0.00000 -0.00000 0.02911 D106 -3.13400 -0.00000 -0.00000 -0.00000 -0.00000 -3.13400 D107 -3.11849 -0.00000 -0.00000 0.00000 -0.00000 -3.11849 D108 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D109 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D110 -0.00111 -0.00000 -0.00000 -0.00000 -0.00000 -0.00111 D111 0.00276 -0.00000 -0.00000 -0.00000 -0.00000 0.00276 D112 -3.14010 -0.00000 -0.00000 0.00000 -0.00000 -3.14010 D113 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13831 D114 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 D115 0.00455 0.00000 0.00000 0.00000 0.00000 0.00455 D116 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D117 -0.00481 0.00000 -0.00000 0.00000 -0.00000 -0.00481 D118 3.13356 -0.00000 -0.00000 -0.00000 -0.00000 3.13356 D119 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12212 0.00000 0.00000 -0.00000 0.00000 3.12212 D122 0.00186 -0.00000 -0.00000 -0.00000 -0.00000 0.00185 D123 -0.01631 0.00000 0.00000 0.00000 0.00000 -0.01631 D124 -3.13658 -0.00000 -0.00000 -0.00000 -0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.141133D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901845 8.101466 6.704201 2 9 0 -1.704619 11.027372 3.033250 3 9 0 2.317908 9.179429 -0.077780 4 8 0 1.178724 8.316899 4.486445 5 7 0 1.080409 11.284853 4.982746 6 7 0 2.362999 11.070269 5.339856 7 7 0 2.165391 13.019799 4.214699 8 7 0 -0.479054 7.325831 6.511564 9 7 0 3.573594 4.012786 12.031503 10 6 0 2.969517 12.137794 4.858347 11 6 0 0.983843 12.443667 4.310759 12 6 0 0.046633 10.313046 5.239232 13 6 0 0.063799 9.133620 4.237088 14 6 0 -1.256568 8.316977 4.394171 15 6 0 -1.258400 7.086948 3.485869 16 6 0 -1.425895 7.893482 5.822669 17 6 0 -2.170087 7.374650 8.070927 18 6 0 -0.876435 7.028210 7.795200 19 6 0 2.818880 4.524000 11.315295 20 6 0 0.069648 6.386337 8.713031 21 6 0 -0.206018 6.278540 10.080081 22 6 0 0.689016 5.667103 10.935956 23 6 0 1.889062 5.153224 10.434091 24 6 0 2.177884 5.258831 9.071006 25 6 0 1.273053 5.869989 8.223230 26 6 0 0.190195 9.631056 2.809688 27 6 0 1.219908 9.176775 1.992219 28 6 0 1.314250 9.633873 0.690916 29 6 0 0.417198 10.536734 0.151822 30 6 0 -0.612060 11.000290 0.959352 31 6 0 -0.703512 10.541403 2.257953 32 1 0 4.029069 12.287922 4.982857 33 1 0 0.047270 12.817220 3.931565 34 1 0 1.001543 7.861355 5.326689 35 1 0 -2.084780 8.971403 4.123442 36 1 0 -2.727161 7.231281 8.980369 37 1 0 -1.121379 6.686689 10.484302 38 1 0 0.469710 5.590247 11.990835 39 1 0 3.104918 4.861053 8.684505 40 1 0 1.490061 5.946683 7.168372 41 1 0 1.939313 8.473068 2.378987 42 1 0 0.526700 10.869001 -0.869544 43 1 0 -1.338839 11.711831 0.596623 44 1 0 -0.907924 10.830797 5.206128 45 1 0 0.197133 9.919344 6.241629 46 1 0 -0.406024 6.452281 3.720471 47 1 0 -2.172340 6.512844 3.626478 48 1 0 -1.194042 7.384745 2.440862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844601 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649290 4.215697 4.782661 0.000000 5 N 5.381050 3.409283 5.618999 3.010769 0.000000 6 N 6.196274 4.676300 5.738300 3.116386 1.348558 7 N 7.487623 4.510272 5.761690 4.812964 2.185662 8 N 2.551202 5.225139 7.394476 2.798491 4.521400 9 N 9.328920 12.571097 13.225191 9.010476 10.429951 10 C 7.360163 5.139217 5.791534 4.236093 2.076466 11 C 6.299353 3.296324 5.629765 4.135101 1.343035 12 C 3.966200 2.905770 5.891892 2.415144 1.441834 13 C 3.993373 2.857065 4.868387 1.404375 2.493453 14 C 2.844226 3.065795 5.789564 2.437040 3.823110 15 C 3.753374 3.991355 5.465167 2.907491 5.033197 16 C 1.731700 4.204737 7.105281 2.957840 4.299817 17 C 1.712212 6.239970 9.476326 4.995086 5.949140 18 C 2.538591 6.273384 8.764439 4.102714 5.464260 19 C 8.172340 11.460722 12.317718 7.981816 9.425104 20 C 3.975781 7.546333 9.493914 4.777149 6.239561 21 C 4.689041 8.628733 10.861285 6.112380 7.259537 22 C 6.060376 9.844528 11.674421 6.989809 8.194694 23 C 6.749593 10.109036 11.264710 6.774062 8.244268 24 C 6.283788 9.208930 9.954446 5.600742 7.364188 25 C 4.971590 7.899431 8.997271 4.467643 6.313366 26 C 5.202652 2.364317 3.615052 2.348555 2.872230 27 C 6.352000 3.614043 2.343183 2.638607 3.661517 28 C 7.502221 4.067178 1.343407 4.019805 4.604370 29 C 7.738232 3.611850 2.346847 4.929152 4.933291 30 C 6.830050 2.344243 3.602206 4.779945 4.374143 31 C 5.527664 1.356269 4.054578 3.668433 3.340597 32 H 8.278104 6.185881 6.180684 4.913239 3.114602 33 H 6.214751 2.660759 5.870619 4.673432 2.126149 34 H 4.146279 4.754665 5.716504 0.972072 3.441635 35 H 2.843361 2.357976 6.089106 3.348225 4.013587 36 H 2.443088 7.129104 10.549791 6.052261 6.849089 37 H 4.411442 8.642909 11.384201 6.627394 7.500540 38 H 6.754414 10.701792 12.725940 8.015810 9.050679 39 H 7.106552 9.648410 9.800276 5.768606 7.685497 40 H 4.913999 7.288252 7.977638 3.592714 5.782805 41 H 6.502489 4.497862 2.584180 2.245943 3.927265 42 H 8.762179 4.498407 2.586498 5.968666 5.893117 43 H 7.265000 2.557231 4.498852 5.744074 5.027240 44 H 3.697186 2.322663 6.407238 3.345404 2.051715 45 H 3.622474 3.890768 6.706720 2.571385 2.056593 46 H 4.225112 4.805214 5.411456 2.564165 5.211197 47 H 3.539530 4.577297 6.402698 3.901768 5.932277 48 H 4.648262 3.725634 4.679556 3.268538 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844686 6.685054 0.000000 9 N 9.800599 12.008819 7.607230 0.000000 10 C 1.318834 1.356036 6.146605 10.855175 0.000000 11 C 2.201665 1.318032 5.759849 11.721623 2.082380 12 C 2.439070 3.586825 3.289168 9.913005 3.466703 13 C 3.202035 4.418096 2.955678 9.964663 4.225426 14 C 4.645019 5.818810 2.463788 10.009263 5.716108 15 C 5.693737 6.888559 3.133572 10.287200 6.728300 16 C 4.967977 6.462354 1.301272 8.865906 6.185769 17 C 6.454860 8.095342 2.300780 7.744557 7.708679 18 C 5.732441 7.613923 1.376304 6.844106 7.037350 19 C 8.875097 11.091624 6.465482 1.159261 9.984224 20 C 6.211038 8.284320 2.455643 5.378069 7.506470 21 C 7.213200 9.245045 3.729032 4.819456 8.466486 22 C 7.956932 10.070607 4.867342 3.501110 9.165580 23 C 7.822229 10.031959 5.070939 2.586497 9.002251 24 C 6.908586 9.155135 4.228778 3.502166 8.105141 25 C 6.045225 8.245263 2.849413 4.821269 7.313399 26 C 3.632376 4.166417 4.412011 11.316104 4.266775 27 C 4.012312 4.538963 5.170778 11.532296 4.476992 28 C 4.977525 4.960441 6.513290 12.857300 5.135855 29 C 5.566551 5.072352 7.180492 13.915873 5.588300 30 C 5.295723 4.731800 6.659309 13.745451 5.415143 31 C 4.379647 4.266369 5.336992 12.507547 4.775107 32 H 2.094259 2.144530 6.876225 10.879740 1.077355 33 H 3.224549 2.146541 6.090054 12.472450 3.140075 34 H 3.485809 5.403758 1.970503 8.147481 4.730771 35 H 5.066324 5.870417 3.315024 10.915242 6.009329 36 H 7.341723 8.952967 3.340348 7.705039 8.574210 37 H 7.604077 9.498371 4.074768 5.620174 8.837497 38 H 8.823305 10.887693 5.825360 3.481972 9.999589 39 H 7.091650 9.350242 4.862270 3.484480 8.222456 40 H 5.509685 7.694753 2.492161 5.633036 6.771622 41 H 3.961276 4.908534 4.923702 10.758069 4.542990 42 H 6.478360 5.758538 8.249021 14.924083 6.354992 43 H 6.050905 5.203929 7.413686 14.634334 6.075003 44 H 3.282402 3.901272 3.764688 10.637434 4.106548 45 H 2.613197 4.194676 2.693771 8.933675 3.810656 46 H 5.622785 7.070270 2.925512 9.532142 6.709254 47 H 6.653953 7.842345 3.442657 10.483820 7.719861 48 H 5.885558 6.796037 4.133436 11.228573 6.765422 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436324 1.547783 0.000000 14 C 4.696379 2.529180 1.560432 0.000000 15 C 5.865367 3.896806 2.549785 1.529047 0.000000 16 C 5.366274 2.891889 2.504236 1.499542 2.477738 17 C 7.055570 4.643976 4.773106 3.903976 4.683663 18 C 6.702920 4.263235 4.239924 3.656832 4.326625 19 C 10.730891 8.838379 8.884823 8.882449 9.191998 20 C 7.543673 5.242791 5.251825 4.913123 5.438547 21 C 8.526995 6.306734 6.508829 6.130942 6.726415 22 C 9.481665 7.379032 7.568519 7.321344 7.830210 23 C 9.563743 7.550157 7.588016 7.508992 7.869155 24 C 8.701009 6.691025 6.546000 6.559002 6.807630 25 C 7.655345 5.490820 5.291778 5.200810 5.507434 26 C 3.285403 2.527529 1.516868 2.516051 3.004685 27 C 4.012971 3.634663 2.525448 3.555497 3.569367 28 C 4.594276 4.770252 3.793312 4.696533 4.573524 29 C 4.610232 5.105790 4.333937 5.072113 5.081783 30 C 3.982735 4.384467 3.832074 4.406080 4.702689 31 C 3.267995 3.082675 2.547075 3.133268 3.707955 32 H 3.122398 4.452602 5.121442 6.637237 7.566269 33 H 1.077265 2.825046 3.696286 4.708098 5.894017 34 H 4.693614 2.632544 1.919701 2.485206 3.015902 35 H 4.637689 2.754617 2.157689 1.089726 2.154199 36 H 7.921224 5.584561 5.822978 4.937064 5.689255 37 H 8.699850 6.482706 6.813208 6.306014 7.011209 38 H 10.306176 8.250331 8.534685 8.253751 8.806868 39 H 9.006923 7.137734 6.876246 7.026588 7.142757 40 H 7.115688 4.987002 4.558862 4.567106 4.734456 41 H 4.517778 3.892140 2.721474 3.781400 3.656759 42 H 5.433608 6.152779 5.413272 6.115519 6.038222 43 H 4.441311 5.042811 4.676274 5.094425 5.453783 44 H 2.642314 1.086435 2.182589 2.664605 4.135036 45 H 3.274046 1.087406 2.157157 2.844983 4.211324 46 H 6.178744 4.173372 2.770777 2.157402 1.088295 47 H 6.753103 4.686828 3.498804 2.163998 1.088418 48 H 5.816562 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598630 5.684847 0.000000 20 C 3.586409 2.530904 1.466113 4.218809 0.000000 21 C 4.713989 3.015912 2.496426 3.708662 1.398727 22 C 5.964504 4.393015 3.763987 2.446815 2.417087 23 C 6.305804 5.195765 4.257616 1.427237 2.791573 24 C 5.520897 4.937784 3.753299 2.446974 2.417453 25 C 4.140233 3.760640 2.478907 3.709735 1.398107 26 C 3.835227 6.192167 5.724320 10.263399 6.737373 27 C 4.829023 7.189605 6.533420 10.541574 7.367426 28 C 6.072252 8.468132 7.877781 11.884955 8.743562 29 C 6.522444 8.910950 8.509080 12.905199 9.520551 30 C 5.828073 8.133094 7.910508 12.686971 9.048361 31 C 4.498946 6.780105 6.559994 11.430303 7.715593 32 H 7.055000 8.491523 7.722552 10.091721 8.026203 33 H 5.476284 7.188363 7.020936 11.444597 8.013687 34 H 2.477798 4.222199 3.211616 7.092535 3.809386 35 H 2.117408 4.259053 4.326419 9.774867 5.691086 36 H 3.478919 1.076091 2.207046 6.598471 2.933861 37 H 4.824925 2.719827 2.721746 4.570931 2.155494 38 H 6.851604 5.051565 4.634997 2.666802 3.396735 39 H 6.157434 5.875401 4.619373 2.667673 3.397083 40 H 3.755495 4.031176 2.676363 4.581130 2.144025 41 H 4.849689 7.105763 6.273070 9.809505 6.926053 42 H 7.579714 9.970716 9.581141 13.927794 10.589095 43 H 6.472937 8.681435 8.600559 13.558815 9.809220 44 H 3.045691 4.663162 4.600429 9.538693 5.745193 45 H 2.629422 3.927535 3.453228 7.856550 4.313493 46 H 2.745256 4.784260 4.142028 8.473466 5.015602 47 H 2.699370 4.527233 4.395818 9.380068 5.560174 48 H 3.427709 5.714052 5.375586 10.151008 6.475634 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782270 2.421044 1.397344 0.000000 25 C 2.408829 2.782291 2.404397 1.382375 0.000000 26 C 8.015919 9.055274 9.003813 7.891221 6.680168 27 C 8.708992 9.622374 9.375604 8.147223 7.054301 28 C 10.085926 11.003956 10.739465 9.492775 8.420468 29 C 10.820856 11.835739 11.699300 10.512284 9.362618 30 C 10.278496 11.387199 11.411156 10.322164 9.090520 31 C 8.922173 10.050157 10.129321 9.089868 7.830290 32 H 8.945968 9.509500 9.230358 8.339543 7.699708 33 H 8.979017 10.029831 10.218213 9.385234 8.257418 34 H 5.153469 6.031276 5.848694 4.709228 3.525508 35 H 6.801677 8.063665 8.378198 7.512116 6.140201 36 H 2.910883 4.235710 5.266986 5.287556 4.292795 37 H 1.080678 2.126282 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398984 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384331 2.136880 1.079676 41 H 8.290069 9.091666 8.712554 7.427742 6.432348 42 H 11.895524 12.901780 12.739636 11.533211 10.403159 43 H 10.988171 12.147128 12.256037 11.217117 9.955612 44 H 6.706051 7.876857 8.209114 7.450255 6.202352 45 H 5.305817 6.352969 6.569266 5.800787 4.634827 46 H 6.365125 7.340220 7.213020 6.060457 4.840785 47 H 6.750578 7.895005 8.042832 7.080953 5.780495 48 H 7.781873 8.869206 8.853075 7.736163 6.466593 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385749 1.380328 32 H 5.149617 5.149227 5.730181 6.281016 6.275880 33 H 3.380928 4.288237 4.716009 4.429889 3.545420 34 H 3.182047 3.591198 4.972927 5.854772 5.615181 35 H 2.708617 3.937671 4.875911 4.948123 4.036924 36 H 7.235136 8.258241 9.529979 9.937618 9.111301 37 H 8.324015 9.154105 10.513258 11.133292 10.468583 38 H 10.034926 10.648864 12.031307 12.830928 12.334197 39 H 8.109379 8.183241 9.480706 10.594521 10.544390 40 H 5.853408 6.107295 7.455450 8.452903 8.277064 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896234 4.194362 5.172797 5.233396 4.260443 45 H 3.444035 4.433392 5.669203 6.124977 5.452127 46 H 3.360002 3.612946 4.718059 5.485955 5.324529 47 H 3.996495 4.612449 5.524008 5.913597 5.448414 48 H 2.664219 3.039706 3.796370 4.215547 3.950410 31 32 33 34 35 31 C 0.000000 32 H 5.733477 0.000000 33 H 2.923011 4.152119 0.000000 34 H 4.416674 5.373884 5.236182 0.000000 35 H 2.802294 7.008356 4.401451 3.493623 0.000000 36 H 7.761632 9.337900 8.024376 5.258290 5.199079 37 H 9.094297 9.389720 9.049172 5.699791 6.827049 38 H 10.982686 10.326648 10.833256 7.060568 8.936079 39 H 9.384620 8.349530 9.759111 4.970003 8.039356 40 H 7.073573 7.171775 7.730644 2.701188 5.585698 41 H 3.358152 5.069549 4.986179 3.153181 4.414157 42 H 3.376682 6.966385 5.203466 6.903964 5.945639 43 H 2.129215 6.955958 3.776906 6.532769 4.528225 44 H 2.969389 5.152375 2.546132 3.532447 2.452457 45 H 4.131318 4.677436 3.708981 2.391549 3.254602 46 H 4.352973 7.437632 6.384550 2.558646 3.053945 47 H 4.501067 8.581887 6.690659 3.844833 2.509811 48 H 3.199776 7.601565 5.768435 3.657287 2.478300 36 37 38 39 40 36 H 0.000000 37 H 2.266480 0.000000 38 H 4.687844 2.450182 0.000000 39 H 6.302275 4.943056 4.290438 0.000000 40 H 4.766392 4.285163 4.942096 2.466782 0.000000 41 H 8.179013 8.846192 10.141894 7.359677 5.433476 42 H 10.992789 12.211377 13.901721 11.576810 9.474460 43 H 9.606766 11.093490 13.060348 11.493214 9.188443 44 H 5.523679 6.714038 8.682942 7.989984 5.784056 45 H 4.824715 5.494434 7.201996 6.325280 4.279317 46 H 5.801814 6.805592 8.361156 6.284931 3.967214 47 H 5.430297 6.940064 8.820095 7.494098 5.126279 48 H 6.718568 8.074001 9.858513 7.989566 5.623325 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653855 6.242868 4.712690 0.000000 45 H 4.477377 7.181869 6.118685 1.767529 0.000000 46 H 3.373983 6.437828 6.188007 4.650858 4.329036 47 H 4.722754 6.817268 6.074884 4.768518 4.904861 48 H 3.317558 5.104879 4.705938 4.427622 4.775499 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390043 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4045174986 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3646723479 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000016 0.000004 -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= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 387. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2240 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 387. Iteration 1 A^-1*A deviation from orthogonality is 3.66D-15 for 2194 1117. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000027 0.000004384 0.000001496 2 9 0.000002371 0.000003545 0.000001630 3 9 -0.000001785 -0.000001416 -0.000000786 4 8 -0.000000779 -0.000000935 -0.000000460 5 7 0.000003828 -0.000000975 0.000000363 6 7 0.000003614 -0.000002867 -0.000000408 7 7 0.000005877 -0.000002322 0.000000171 8 7 -0.000001201 0.000000954 0.000000077 9 7 -0.000003293 -0.000006284 -0.000002758 10 6 0.000004836 -0.000003665 -0.000000229 11 6 0.000004960 -0.000000583 0.000000695 12 6 0.000002454 0.000000455 0.000000617 13 6 0.000000275 0.000000674 0.000000294 14 6 -0.000000827 0.000002540 0.000000737 15 6 -0.000002997 0.000002807 0.000000422 16 6 -0.000000702 0.000002360 0.000000718 17 6 -0.000000471 0.000002857 0.000000900 18 6 -0.000000946 0.000001182 0.000000177 19 6 -0.000002749 -0.000005121 -0.000002134 20 6 -0.000001434 -0.000000481 -0.000000378 21 6 -0.000000975 -0.000000343 -0.000000321 22 6 -0.000001491 -0.000001880 -0.000000893 23 6 -0.000002399 -0.000003488 -0.000001638 24 6 -0.000002906 -0.000003536 -0.000001799 25 6 -0.000002491 -0.000002077 -0.000001163 26 6 0.000000343 0.000000830 0.000000372 27 6 -0.000000727 -0.000000383 -0.000000309 28 6 -0.000000730 -0.000000203 -0.000000157 29 6 0.000000332 0.000001207 0.000000449 30 6 0.000001343 0.000002527 0.000001037 31 6 0.000001289 0.000002336 0.000001064 32 1 0.000005152 -0.000005163 -0.000000850 33 1 0.000005362 0.000000811 0.000001208 34 1 -0.000001009 -0.000000928 -0.000000494 35 1 -0.000000025 0.000003792 0.000001289 36 1 -0.000000139 0.000003463 0.000001164 37 1 -0.000000164 0.000000805 0.000000241 38 1 -0.000001016 -0.000001863 -0.000000782 39 1 -0.000003654 -0.000004792 -0.000002282 40 1 -0.000002855 -0.000002084 -0.000001198 41 1 -0.000001592 -0.000001497 -0.000000805 42 1 0.000000265 0.000001339 0.000000504 43 1 0.000002181 0.000003642 0.000001624 44 1 0.000003165 0.000001859 0.000001187 45 1 0.000002373 0.000000005 0.000000417 46 1 -0.000003815 0.000001500 -0.000000164 47 1 -0.000003772 0.000004056 0.000000705 48 1 -0.000003101 0.000002954 0.000000450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006284 RMS 0.000002235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000022 Search for a local minimum. Step number 226 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 226 DE= 1.32D-11 DEPred=-2.14D-11 R=-6.16D-01 Trust test=-6.16D-01 RLast= 3.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-5.91098905D-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= 2.11052721D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000663 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 -0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 -0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 -0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 -0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 -0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 -0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 -0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 -0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 -0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 -0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 -0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 -0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 -0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 -0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 -0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85595 0.00000 0.00000 0.00000 0.00000 1.85595 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12652 -0.00000 0.00000 -0.00000 -0.00000 2.12652 A5 2.23828 -0.00000 0.00000 -0.00000 -0.00000 2.23828 A6 1.78433 -0.00000 0.00000 -0.00000 -0.00000 1.78433 A7 1.78512 0.00000 0.00000 0.00000 0.00000 1.78512 A8 1.95843 -0.00000 0.00000 -0.00000 -0.00000 1.95843 A9 2.01205 0.00000 0.00000 0.00000 0.00000 2.01205 A10 2.12104 -0.00000 0.00000 0.00000 0.00000 2.12104 A11 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A12 1.92748 -0.00000 0.00000 -0.00000 -0.00000 1.92748 A13 2.13866 0.00000 0.00000 -0.00000 -0.00000 2.13866 A14 2.21698 0.00000 0.00000 0.00000 0.00000 2.21698 A15 1.97194 -0.00000 0.00000 -0.00000 -0.00000 1.97194 A16 1.87898 0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.88470 0.00000 0.00000 -0.00000 -0.00000 1.88470 A18 1.93174 0.00000 0.00000 0.00000 0.00000 1.93174 A19 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A20 1.89888 -0.00000 0.00000 0.00000 0.00000 1.89888 A21 1.91452 -0.00000 0.00000 -0.00000 -0.00000 1.91452 A22 1.92787 -0.00000 0.00000 0.00000 0.00000 1.92787 A23 1.86674 0.00000 0.00000 -0.00000 -0.00000 1.86674 A24 1.90099 0.00000 0.00000 0.00000 0.00000 1.90099 A25 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A26 1.91438 -0.00000 0.00000 -0.00000 -0.00000 1.91438 A27 1.94144 -0.00000 0.00000 -0.00000 -0.00000 1.94144 A28 1.91691 0.00000 0.00000 0.00000 0.00000 1.91691 A29 1.87947 0.00000 0.00000 0.00000 0.00000 1.87947 A30 1.91619 0.00000 0.00000 -0.00000 -0.00000 1.91619 A31 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A32 1.89700 0.00000 0.00000 0.00000 0.00000 1.89700 A33 1.91786 -0.00000 0.00000 -0.00000 -0.00000 1.91786 A34 1.92685 0.00000 0.00000 0.00000 0.00000 1.92685 A35 1.92851 0.00000 0.00000 -0.00000 -0.00000 1.92851 A36 1.89886 -0.00000 0.00000 0.00000 0.00000 1.89886 A37 1.89673 -0.00000 0.00000 0.00000 0.00000 1.89673 A38 1.89439 -0.00000 0.00000 -0.00000 -0.00000 1.89439 A39 1.98566 0.00000 0.00000 0.00000 0.00000 1.98566 A40 2.14988 -0.00000 0.00000 -0.00000 -0.00000 2.14988 A41 2.14761 -0.00000 0.00000 0.00000 0.00000 2.14761 A42 1.92937 -0.00000 0.00000 -0.00000 -0.00000 1.92937 A43 2.10588 0.00000 0.00000 0.00000 0.00000 2.10588 A44 2.24780 0.00000 0.00000 -0.00000 -0.00000 2.24780 A45 1.98937 -0.00000 0.00000 0.00000 0.00000 1.98937 A46 2.08545 0.00000 0.00000 0.00000 0.00000 2.08545 A47 2.20833 -0.00000 0.00000 -0.00000 -0.00000 2.20833 A48 2.11579 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A49 2.09186 -0.00000 0.00000 -0.00000 -0.00000 2.09186 A50 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 A51 2.10838 -0.00000 0.00000 -0.00000 -0.00000 2.10838 A52 2.09833 0.00000 0.00000 -0.00000 -0.00000 2.09833 A53 2.07639 -0.00000 0.00000 0.00000 0.00000 2.07639 A54 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A55 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A56 2.09266 -0.00000 0.00000 -0.00000 -0.00000 2.09266 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09549 0.00000 0.00000 -0.00000 -0.00000 2.09549 A59 2.09396 -0.00000 0.00000 0.00000 0.00000 2.09396 A60 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A61 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A62 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A63 2.10810 0.00000 0.00000 -0.00000 -0.00000 2.10810 A64 2.08179 -0.00000 0.00000 -0.00000 -0.00000 2.08179 A65 2.09327 -0.00000 0.00000 0.00000 0.00000 2.09327 A66 2.10319 -0.00000 0.00000 -0.00000 -0.00000 2.10319 A67 2.13501 0.00000 0.00000 0.00000 0.00000 2.13501 A68 2.04497 -0.00000 0.00000 -0.00000 -0.00000 2.04497 A69 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A70 2.09013 -0.00000 0.00000 -0.00000 -0.00000 2.09013 A71 2.10361 -0.00000 0.00000 -0.00000 -0.00000 2.10361 A72 2.06888 -0.00000 0.00000 -0.00000 -0.00000 2.06888 A73 2.07449 -0.00000 0.00000 -0.00000 -0.00000 2.07449 A74 2.13982 0.00000 0.00000 0.00000 0.00000 2.13982 A75 2.06295 0.00000 0.00000 -0.00000 -0.00000 2.06295 A76 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A77 2.12099 -0.00000 0.00000 -0.00000 -0.00000 2.12099 A78 2.07770 -0.00000 0.00000 -0.00000 -0.00000 2.07770 A79 2.12204 0.00000 0.00000 0.00000 0.00000 2.12204 A80 2.08344 0.00000 0.00000 0.00000 0.00000 2.08344 A81 2.07417 0.00000 0.00000 0.00000 0.00000 2.07417 A82 2.05734 -0.00000 0.00000 -0.00000 -0.00000 2.05734 A83 2.15148 -0.00000 0.00000 -0.00000 -0.00000 2.15148 A84 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D2 3.13328 -0.00000 0.00000 -0.00000 -0.00000 3.13328 D3 0.00539 0.00000 0.00000 0.00000 0.00000 0.00539 D4 -3.11981 0.00000 0.00000 0.00000 0.00000 -3.11981 D5 1.23305 0.00000 0.00000 -0.00000 -0.00000 1.23305 D6 -0.86260 -0.00000 0.00000 -0.00000 -0.00000 -0.86260 D7 -2.94506 -0.00000 0.00000 -0.00000 -0.00000 -2.94506 D8 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D9 3.07635 0.00000 0.00000 0.00000 0.00000 3.07635 D10 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00823 D11 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-0.00000 -0.00000 -3.14136 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12212 0.00000 0.00000 0.00000 0.00000 3.12212 D122 0.00185 -0.00000 0.00000 -0.00000 -0.00000 0.00185 D123 -0.01631 0.00000 0.00000 0.00000 0.00000 -0.01631 D124 -3.13658 -0.00000 0.00000 -0.00000 -0.00000 -3.13658 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=-1.662792D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901846 8.101461 6.704199 2 9 0 -1.704622 11.027371 3.033248 3 9 0 2.317910 9.179432 -0.077778 4 8 0 1.178724 8.316903 4.486446 5 7 0 1.080407 11.284854 4.982748 6 7 0 2.362996 11.070271 5.339862 7 7 0 2.165392 13.019797 4.214699 8 7 0 -0.479053 7.325832 6.511564 9 7 0 3.573594 4.012785 12.031502 10 6 0 2.969516 12.137795 4.858354 11 6 0 0.983845 12.443667 4.310757 12 6 0 0.046631 10.313048 5.239232 13 6 0 0.063798 9.133622 4.237088 14 6 0 -1.256568 8.316977 4.394171 15 6 0 -1.258398 7.086949 3.485869 16 6 0 -1.425894 7.893481 5.822669 17 6 0 -2.170088 7.374644 8.070925 18 6 0 -0.876434 7.028209 7.795199 19 6 0 2.818880 4.523999 11.315295 20 6 0 0.069648 6.386336 8.713031 21 6 0 -0.206012 6.278550 10.080082 22 6 0 0.689022 5.667113 10.935957 23 6 0 1.889062 5.153223 10.434091 24 6 0 2.177880 5.258820 9.071004 25 6 0 1.273048 5.869978 8.223227 26 6 0 0.190194 9.631058 2.809688 27 6 0 1.219908 9.176778 1.992220 28 6 0 1.314251 9.633875 0.690917 29 6 0 0.417198 10.536734 0.151822 30 6 0 -0.612061 11.000288 0.959350 31 6 0 -0.703514 10.541403 2.257952 32 1 0 4.029068 12.287923 4.982867 33 1 0 0.047273 12.817218 3.931558 34 1 0 1.001544 7.861359 5.326691 35 1 0 -2.084781 8.971402 4.123442 36 1 0 -2.727163 7.231271 8.980366 37 1 0 -1.121368 6.686709 10.484304 38 1 0 0.469721 5.590265 11.990838 39 1 0 3.104909 4.861033 8.684501 40 1 0 1.490052 5.946664 7.168368 41 1 0 1.939314 8.473071 2.378989 42 1 0 0.526700 10.869000 -0.869545 43 1 0 -1.338840 11.711828 0.596621 44 1 0 -0.907926 10.830799 5.206126 45 1 0 0.197128 9.919347 6.241629 46 1 0 -0.406021 6.452283 3.720471 47 1 0 -2.172338 6.512843 3.626477 48 1 0 -1.194041 7.384746 2.440862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844603 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649290 4.215698 4.782661 0.000000 5 N 5.381053 3.409286 5.618998 3.010767 0.000000 6 N 6.196273 4.676304 5.738304 3.116385 1.348558 7 N 7.487626 4.510277 5.761687 4.812960 2.185662 8 N 2.551202 5.225140 7.394475 2.798490 4.521399 9 N 9.328920 12.571100 13.225190 9.010477 10.429952 10 C 7.360164 5.139223 5.791537 4.236091 2.076466 11 C 6.299357 3.296327 5.629761 4.135097 1.343035 12 C 3.966202 2.905771 5.891892 2.415143 1.441834 13 C 3.993374 2.857066 4.868387 1.404375 2.493452 14 C 2.844226 3.065795 5.789564 2.437040 3.823110 15 C 3.753373 3.991354 5.465166 2.907492 5.033197 16 C 1.731700 4.204738 7.105281 2.957840 4.299817 17 C 1.712212 6.239973 9.476326 4.995086 5.949143 18 C 2.538591 6.273386 8.764438 4.102713 5.464260 19 C 8.172340 11.460725 12.317716 7.981817 9.425105 20 C 3.975781 7.546335 9.493913 4.777149 6.239561 21 C 4.689041 8.628731 10.861281 6.112376 7.259530 22 C 6.060376 9.844527 11.674418 6.989806 8.194688 23 C 6.749592 10.109038 11.264708 6.774062 8.244268 24 C 6.283787 9.208935 9.954447 5.600746 7.364195 25 C 4.971589 7.899437 8.997273 4.467647 6.313375 26 C 5.202653 2.364317 3.615052 2.348555 2.872231 27 C 6.352001 3.614043 2.343183 2.638607 3.661517 28 C 7.502222 4.067178 1.343407 4.019804 4.604371 29 C 7.738233 3.611850 2.346847 4.929152 4.933292 30 C 6.830052 2.344243 3.602206 4.779945 4.374146 31 C 5.527666 1.356269 4.054578 3.668433 3.340599 32 H 8.278104 6.185887 6.180688 4.913237 3.114602 33 H 6.214757 2.660761 5.870610 4.673428 2.126149 34 H 4.146279 4.754665 5.716504 0.972072 3.441633 35 H 2.843361 2.357976 6.089106 3.348225 4.013588 36 H 2.443088 7.129108 10.549790 6.052262 6.849094 37 H 4.411442 8.642903 11.384195 6.627387 7.500525 38 H 6.754414 10.701789 12.725935 8.015805 9.050669 39 H 7.106552 9.648418 9.800280 5.768613 7.685510 40 H 4.913998 7.288261 7.977642 3.592724 5.782822 41 H 6.502489 4.497863 2.584180 2.245943 3.927264 42 H 8.762180 4.498407 2.586498 5.968666 5.893119 43 H 7.265002 2.557231 4.498852 5.744075 5.027243 44 H 3.697192 2.322662 6.407236 3.345404 2.051715 45 H 3.622474 3.890768 6.706721 2.571386 2.056593 46 H 4.225111 4.805213 5.411454 2.564165 5.211196 47 H 3.539529 4.577297 6.402697 3.901768 5.932277 48 H 4.648261 3.725632 4.679556 3.268539 5.181230 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844683 6.685052 0.000000 9 N 9.800597 12.008818 7.607230 0.000000 10 C 1.318834 1.356036 6.146602 10.855172 0.000000 11 C 2.201665 1.318032 5.759848 11.721624 2.082381 12 C 2.439070 3.586825 3.289168 9.913008 3.466702 13 C 3.202036 4.418095 2.955677 9.964664 4.225426 14 C 4.645019 5.818809 2.463788 10.009264 5.716108 15 C 5.693737 6.888558 3.133572 10.287200 6.728299 16 C 4.967976 6.462354 1.301272 8.865906 6.185768 17 C 6.454860 8.095346 2.300780 7.744556 7.708680 18 C 5.732438 7.613923 1.376304 6.844106 7.037347 19 C 8.875095 11.091623 6.465483 1.159261 9.984221 20 C 6.211035 8.284319 2.455643 5.378069 7.506467 21 C 7.213187 9.245036 3.729031 4.819456 8.466473 22 C 7.956921 10.070598 4.867341 3.501111 9.165568 23 C 7.822227 10.031958 5.070939 2.586498 9.002247 24 C 6.908592 9.155142 4.228778 3.502167 8.105147 25 C 6.045232 8.245271 2.849415 4.821269 7.313406 26 C 3.632380 4.166416 4.412011 11.316105 4.266777 27 C 4.012316 4.538960 5.170777 11.532296 4.476993 28 C 4.977529 4.960439 6.513289 12.857300 5.135859 29 C 5.566557 5.072352 7.180492 13.915874 5.588306 30 C 5.295729 4.731803 6.659309 13.745452 5.415149 31 C 4.379652 4.266371 5.336992 12.507549 4.775112 32 H 2.094258 2.144530 6.876221 10.879735 1.077355 33 H 3.224550 2.146541 6.090055 12.472453 3.140075 34 H 3.485806 5.403754 1.970503 8.147482 4.730767 35 H 5.066325 5.870418 3.315024 10.915242 6.009330 36 H 7.341724 8.952973 3.340348 7.705038 8.574212 37 H 7.604058 9.498355 4.074766 5.620174 8.837476 38 H 8.823289 10.887680 5.825359 3.481972 9.999572 39 H 7.091663 9.350254 4.862271 3.484480 8.222469 40 H 5.509702 7.694769 2.492163 5.633037 6.771638 41 H 3.961278 4.908529 4.923701 10.758068 4.542990 42 H 6.478366 5.758539 8.249021 14.924083 6.354999 43 H 6.050911 5.203933 7.413686 14.634336 6.075010 44 H 3.282402 3.901273 3.764691 10.637439 4.106548 45 H 2.613196 4.194676 2.693771 8.933679 3.810656 46 H 5.622784 7.070267 2.925512 9.532142 6.709253 47 H 6.653953 7.842344 3.442657 10.483819 7.719861 48 H 5.885560 6.796036 4.133436 11.228573 6.765423 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436322 1.547783 0.000000 14 C 4.696379 2.529180 1.560432 0.000000 15 C 5.865366 3.896806 2.549785 1.529047 0.000000 16 C 5.366275 2.891890 2.504236 1.499542 2.477738 17 C 7.055575 4.643980 4.773107 3.903976 4.683662 18 C 6.702921 4.263236 4.239924 3.656832 4.326624 19 C 10.730892 8.838382 8.884825 8.882450 9.191998 20 C 7.543674 5.242793 5.251826 4.913123 5.438546 21 C 8.526988 6.306729 6.508825 6.130941 6.726416 22 C 9.481660 7.379029 7.568516 7.321343 7.830211 23 C 9.563744 7.550159 7.588017 7.508992 7.869154 24 C 8.701017 6.691033 6.546004 6.559003 6.807628 25 C 7.655354 5.490829 5.291782 5.200811 5.507432 26 C 3.285401 2.527529 1.516868 2.516051 3.004685 27 C 4.012967 3.634663 2.525448 3.555497 3.569366 28 C 4.594273 4.770252 3.793312 4.696533 4.573523 29 C 4.610230 5.105790 4.333937 5.072113 5.081781 30 C 3.982735 4.384468 3.832074 4.406080 4.702688 31 C 3.267995 3.082675 2.547075 3.133268 3.707954 32 H 3.122399 4.452602 5.121442 6.637237 7.566269 33 H 1.077265 2.825045 3.696283 4.708098 5.894014 34 H 4.693610 2.632544 1.919701 2.485206 3.015904 35 H 4.637690 2.754617 2.157689 1.089726 2.154199 36 H 7.921231 5.584565 5.822979 4.937064 5.689253 37 H 8.699837 6.482696 6.813201 6.306011 7.011211 38 H 10.306167 8.250325 8.534681 8.253749 8.806870 39 H 9.006936 7.137746 6.876253 7.026590 7.142754 40 H 7.115704 4.987018 4.558871 4.567108 4.734452 41 H 4.517773 3.892140 2.721474 3.781400 3.656758 42 H 5.433607 6.152780 5.413272 6.115519 6.038221 43 H 4.441313 5.042812 4.676275 5.094425 5.453782 44 H 2.642314 1.086435 2.182589 2.664606 4.135037 45 H 3.274047 1.087406 2.157157 2.844982 4.211324 46 H 6.178741 4.173372 2.770776 2.157402 1.088295 47 H 6.753103 4.686828 3.498804 2.163998 1.088418 48 H 5.816561 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716247 6.598630 5.684847 0.000000 20 C 3.586409 2.530904 1.466113 4.218809 0.000000 21 C 4.713988 3.015913 2.496426 3.708662 1.398727 22 C 5.964504 4.393015 3.763987 2.446815 2.417087 23 C 6.305804 5.195764 4.257615 1.427237 2.791573 24 C 5.520897 4.937783 3.753298 2.446975 2.417453 25 C 4.140234 3.760639 2.478907 3.709735 1.398107 26 C 3.835227 6.192168 5.724320 10.263400 6.737373 27 C 4.829023 7.189605 6.533420 10.541574 7.367426 28 C 6.072252 8.468132 7.877781 11.884955 8.743561 29 C 6.522444 8.910951 8.509080 12.905200 9.520550 30 C 5.828073 8.133095 7.910508 12.686972 9.048361 31 C 4.498947 6.780107 6.559995 11.430304 7.715594 32 H 7.054998 8.491522 7.722548 10.091715 8.026198 33 H 5.476286 7.188370 7.020939 11.444600 8.013690 34 H 2.477798 4.222199 3.211616 7.092536 3.809386 35 H 2.117408 4.259053 4.326419 9.774867 5.691086 36 H 3.478919 1.076091 2.207046 6.598470 2.933860 37 H 4.824923 2.719829 2.721746 4.570931 2.155494 38 H 6.851603 5.051566 4.634997 2.666802 3.396735 39 H 6.157435 5.875399 4.619373 2.667673 3.397083 40 H 3.755496 4.031175 2.676363 4.581131 2.144025 41 H 4.849689 7.105763 6.273069 9.809504 6.926052 42 H 7.579714 9.970717 9.581140 13.927794 10.589095 43 H 6.472938 8.681438 8.600560 13.558816 9.809221 44 H 3.045694 4.663168 4.600433 9.538698 5.745197 45 H 2.629422 3.927537 3.453229 7.856554 4.313495 46 H 2.745256 4.784259 4.142028 8.473466 5.015602 47 H 2.699370 4.527231 4.395818 9.380067 5.560173 48 H 3.427709 5.714051 5.375586 10.151008 6.475634 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782291 2.404397 1.382375 0.000000 26 C 8.015916 9.055271 9.003814 7.891225 6.680172 27 C 8.708989 9.622371 9.375603 8.147226 7.054304 28 C 10.085922 11.003953 10.739464 9.492777 8.420470 29 C 10.820853 11.835737 11.699300 10.512287 9.362621 30 C 10.278494 11.387197 11.411156 10.322168 9.090524 31 C 8.922171 10.050155 10.129322 9.089872 7.830294 32 H 8.945952 9.509486 9.230352 8.339547 7.699714 33 H 8.979014 10.029829 10.218216 9.385243 8.257427 34 H 5.153465 6.031273 5.848694 4.709231 3.525512 35 H 6.801675 8.063664 8.378198 7.512118 6.140203 36 H 2.910885 4.235711 5.266985 5.287554 4.292792 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398984 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384331 2.136880 1.079676 41 H 8.290065 9.091663 8.712553 7.427744 6.432350 42 H 11.895521 12.901777 12.739635 11.533214 10.403161 43 H 10.988168 12.147127 12.256038 11.217121 9.955617 44 H 6.706050 7.876857 8.209119 7.450264 6.202362 45 H 5.305812 6.352965 6.569270 5.800797 4.634838 46 H 6.365127 7.340222 7.213020 6.060454 4.840782 47 H 6.750581 7.895007 8.042831 7.080949 5.780490 48 H 7.781874 8.869207 8.853074 7.736161 6.466591 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385750 1.380329 32 H 5.149620 5.149230 5.730187 6.281024 6.275887 33 H 3.380923 4.288230 4.716001 4.429882 3.545416 34 H 3.182047 3.591198 4.972927 5.854772 5.615181 35 H 2.708617 3.937672 4.875912 4.948123 4.036924 36 H 7.235138 8.258242 9.529979 9.937620 9.111303 37 H 8.324009 9.154098 10.513252 11.133286 10.468577 38 H 10.034921 10.648860 12.031302 12.830924 12.334193 39 H 8.109385 8.183246 9.480711 10.594526 10.544396 40 H 5.853416 6.107301 7.455455 8.452909 8.277071 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400768 3.862819 3.371302 2.159251 1.079847 44 H 2.896232 4.194360 5.172795 5.233394 4.260442 45 H 3.444035 4.433392 5.669203 6.124977 5.452127 46 H 3.360001 3.612945 4.718057 5.485953 5.324527 47 H 3.996494 4.612448 5.524007 5.913596 5.448413 48 H 2.664218 3.039705 3.796369 4.215545 3.950408 31 32 33 34 35 31 C 0.000000 32 H 5.733482 0.000000 33 H 2.923007 4.152120 0.000000 34 H 4.416674 5.373880 5.236179 0.000000 35 H 2.802294 7.008357 4.401452 3.493623 0.000000 36 H 7.761635 9.337901 8.024386 5.258290 5.199079 37 H 9.094291 9.389697 9.049163 5.699784 6.827046 38 H 10.982682 10.326627 10.833250 7.060564 8.936078 39 H 9.384627 8.349543 9.759124 4.970010 8.039358 40 H 7.073581 7.171791 7.730658 2.701199 5.585701 41 H 3.358152 5.069550 4.986171 3.153181 4.414158 42 H 3.376682 6.966394 5.203459 6.903964 5.945639 43 H 2.129215 6.955967 3.776904 6.532769 4.528226 44 H 2.969387 5.152375 2.546132 3.532448 2.452458 45 H 4.131318 4.677435 3.708982 2.391550 3.254601 46 H 4.352972 7.437631 6.384547 2.558648 3.053945 47 H 4.501067 8.581887 6.690658 3.844834 2.509811 48 H 3.199774 7.601566 5.768431 3.657289 2.478300 36 37 38 39 40 36 H 0.000000 37 H 2.266485 0.000000 38 H 4.687846 2.450183 0.000000 39 H 6.302272 4.943056 4.290438 0.000000 40 H 4.766388 4.285163 4.942096 2.466783 0.000000 41 H 8.179013 8.846186 10.141889 7.359682 5.433482 42 H 10.992791 12.211371 13.901717 11.576814 9.474465 43 H 9.606770 11.093485 13.060345 11.493220 9.188450 44 H 5.523687 6.714031 8.682939 7.989997 5.784071 45 H 4.824719 5.494422 7.201989 6.325295 4.279335 46 H 5.801812 6.805595 8.361159 6.284927 3.967208 47 H 5.430294 6.940069 8.820099 7.494092 5.126271 48 H 6.718567 8.074002 9.858515 7.989564 5.623322 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653854 6.242867 4.712689 0.000000 45 H 4.477378 7.181870 6.118685 1.767529 0.000000 46 H 3.373982 6.437826 6.188005 4.650859 4.329037 47 H 4.722754 6.817267 6.074883 4.768519 4.904860 48 H 3.317559 5.104877 4.705936 4.427622 4.775499 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390043 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4043775828 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3645324350 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000007 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= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2924. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1304 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2924. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2725 401. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 A.U. after 2 cycles NFock= 2 Conv=0.83D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000039 0.000004296 0.000001432 2 9 0.000002359 0.000003576 0.000001670 3 9 -0.000001833 -0.000001394 -0.000000750 4 8 -0.000000784 -0.000000949 -0.000000444 5 7 0.000003892 -0.000001164 0.000000501 6 7 0.000003600 -0.000002706 -0.000000380 7 7 0.000005955 -0.000002159 0.000000335 8 7 -0.000001308 0.000000918 0.000000051 9 7 -0.000003215 -0.000006331 -0.000002700 10 6 0.000004770 -0.000003831 -0.000000404 11 6 0.000004991 -0.000000573 0.000000567 12 6 0.000002407 0.000000445 0.000000578 13 6 0.000000256 0.000000668 0.000000342 14 6 -0.000000813 0.000002562 0.000000760 15 6 -0.000003011 0.000002789 0.000000433 16 6 -0.000000600 0.000002384 0.000000772 17 6 -0.000000401 0.000002979 0.000000982 18 6 -0.000000905 0.000001105 0.000000090 19 6 -0.000003054 -0.000004924 -0.000002388 20 6 -0.000001433 -0.000000485 -0.000000399 21 6 -0.000000965 -0.000000406 -0.000000307 22 6 -0.000001351 -0.000001942 -0.000000932 23 6 -0.000002291 -0.000003547 -0.000001582 24 6 -0.000002963 -0.000003538 -0.000001654 25 6 -0.000002429 -0.000002061 -0.000001106 26 6 0.000000400 0.000000794 0.000000392 27 6 -0.000000700 -0.000000377 -0.000000376 28 6 -0.000000739 -0.000000200 -0.000000178 29 6 0.000000391 0.000001174 0.000000472 30 6 0.000001379 0.000002534 0.000000964 31 6 0.000001241 0.000002320 0.000001055 32 1 0.000005135 -0.000005145 -0.000000854 33 1 0.000005332 0.000000831 0.000001214 34 1 -0.000001017 -0.000000916 -0.000000515 35 1 -0.000000020 0.000003802 0.000001282 36 1 -0.000000147 0.000003495 0.000001207 37 1 -0.000000191 0.000000798 0.000000246 38 1 -0.000001027 -0.000001859 -0.000000819 39 1 -0.000003687 -0.000004765 -0.000002280 40 1 -0.000002857 -0.000002077 -0.000001210 41 1 -0.000001605 -0.000001491 -0.000000792 42 1 0.000000257 0.000001342 0.000000521 43 1 0.000002168 0.000003649 0.000001637 44 1 0.000003153 0.000001854 0.000001185 45 1 0.000002384 0.000000006 0.000000407 46 1 -0.000003820 0.000001507 -0.000000170 47 1 -0.000003766 0.000004058 0.000000705 48 1 -0.000003096 0.000002954 0.000000440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006331 RMS 0.000002236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000035 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= -3.64D-12 DEPred=-1.66D-12 R= 2.19D+00 Trust test= 2.19D+00 RLast= 2.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-1.09612842D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052721D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000977 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 -0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 -0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 -0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 -0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 -0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 -0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 -0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 -0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 -0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 -0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 -0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 -0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 -0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 -0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 -0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 -0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 -0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85595 -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 0.000010 0.000004 NO Predicted change in Energy=-2.858588D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901846 8.101465 6.704201 2 9 0 -1.704618 11.027374 3.033251 3 9 0 2.317907 9.179429 -0.077781 4 8 0 1.178723 8.316898 4.486444 5 7 0 1.080411 11.284851 4.982746 6 7 0 2.363001 11.070265 5.339850 7 7 0 2.165392 13.019798 4.214699 8 7 0 -0.479055 7.325831 6.511564 9 7 0 3.573595 4.012790 12.031504 10 6 0 2.969519 12.137791 4.858342 11 6 0 0.983844 12.443667 4.310761 12 6 0 0.046634 10.313045 5.239232 13 6 0 0.063798 9.133619 4.237088 14 6 0 -1.256569 8.316977 4.394171 15 6 0 -1.258401 7.086949 3.485869 16 6 0 -1.425895 7.893482 5.822669 17 6 0 -2.170089 7.374648 8.070926 18 6 0 -0.876435 7.028210 7.795200 19 6 0 2.818880 4.524003 11.315296 20 6 0 0.069647 6.386336 8.713031 21 6 0 -0.206021 6.278535 10.080080 22 6 0 0.689013 5.667099 10.935955 23 6 0 1.889062 5.153226 10.434092 24 6 0 2.177887 5.258837 9.071008 25 6 0 1.273055 5.869994 8.223231 26 6 0 0.190194 9.631056 2.809688 27 6 0 1.219907 9.176775 1.992218 28 6 0 1.314249 9.633873 0.690915 29 6 0 0.417198 10.536735 0.151823 30 6 0 -0.612059 11.000291 0.959352 31 6 0 -0.703512 10.541404 2.257954 32 1 0 4.029072 12.287917 4.982849 33 1 0 0.047270 12.817222 3.931571 34 1 0 1.001542 7.861354 5.326688 35 1 0 -2.084781 8.971403 4.123442 36 1 0 -2.727163 7.231278 8.980369 37 1 0 -1.121384 6.686680 10.484301 38 1 0 0.469706 5.590239 11.990834 39 1 0 3.104923 4.861063 8.684508 40 1 0 1.490065 5.946691 7.168374 41 1 0 1.939311 8.473066 2.378986 42 1 0 0.526700 10.869003 -0.869544 43 1 0 -1.338837 11.711833 0.596624 44 1 0 -0.907923 10.830797 5.206129 45 1 0 0.197135 9.919343 6.241629 46 1 0 -0.406026 6.452281 3.720472 47 1 0 -2.172342 6.512845 3.626478 48 1 0 -1.194043 7.384745 2.440862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844602 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649290 4.215698 4.782661 0.000000 5 N 5.381052 3.409282 5.618997 3.010769 0.000000 6 N 6.196277 4.676298 5.738294 3.116384 1.348558 7 N 7.487624 4.510271 5.761691 4.812965 2.185662 8 N 2.551202 5.225139 7.394476 2.798491 4.521400 9 N 9.328920 12.571096 13.225191 9.010476 10.429949 10 C 7.360166 5.139215 5.791529 4.236092 2.076466 11 C 6.299354 3.296323 5.629767 4.135102 1.343035 12 C 3.966202 2.905770 5.891892 2.415143 1.441834 13 C 3.993374 2.857066 4.868387 1.404375 2.493452 14 C 2.844225 3.065796 5.789564 2.437039 3.823110 15 C 3.753373 3.991356 5.465167 2.907490 5.033196 16 C 1.731700 4.204738 7.105281 2.957840 4.299817 17 C 1.712212 6.239971 9.476326 4.995086 5.949143 18 C 2.538591 6.273385 8.764439 4.102714 5.464261 19 C 8.172340 11.460722 12.317718 7.981816 9.425102 20 C 3.975781 7.546333 9.493914 4.777149 6.239561 21 C 4.689041 8.628734 10.861286 6.112381 7.259540 22 C 6.060376 9.844529 11.674422 6.989810 8.194696 23 C 6.749593 10.109035 11.264710 6.774062 8.244266 24 C 6.283788 9.208929 9.954445 5.600740 7.364183 25 C 4.971590 7.899430 8.997270 4.467641 6.313362 26 C 5.202652 2.364318 3.615052 2.348555 2.872230 27 C 6.352001 3.614044 2.343183 2.638607 3.661516 28 C 7.502222 4.067178 1.343407 4.019805 4.604369 29 C 7.738233 3.611850 2.346847 4.929152 4.933289 30 C 6.830051 2.344243 3.602206 4.779945 4.374142 31 C 5.527665 1.356269 4.054578 3.668434 3.340596 32 H 8.278107 6.185879 6.180676 4.913237 3.114602 33 H 6.214751 2.660760 5.870625 4.673435 2.126149 34 H 4.146279 4.754665 5.716504 0.972072 3.441635 35 H 2.843361 2.357977 6.089106 3.348225 4.013587 36 H 2.443088 7.129106 10.549791 6.052262 6.849092 37 H 4.411441 8.642912 11.384203 6.627397 7.500546 38 H 6.754414 10.701794 12.725941 8.015812 9.050683 39 H 7.106553 9.648408 9.800274 5.768603 7.685489 40 H 4.914000 7.288250 7.977636 3.592710 5.782798 41 H 6.502489 4.497863 2.584180 2.245943 3.927265 42 H 8.762180 4.498407 2.586498 5.968666 5.893116 43 H 7.265001 2.557231 4.498852 5.744075 5.027239 44 H 3.697189 2.322663 6.407238 3.345404 2.051715 45 H 3.622476 3.890769 6.706719 2.571385 2.056594 46 H 4.225111 4.805215 5.411457 2.564165 5.211196 47 H 3.539529 4.577298 6.402697 3.901768 5.932277 48 H 4.648261 3.725635 4.679555 3.268537 5.181229 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844686 6.685054 0.000000 9 N 9.800598 12.008816 7.607230 0.000000 10 C 1.318834 1.356036 6.146605 10.855173 0.000000 11 C 2.201665 1.318032 5.759848 11.721620 2.082381 12 C 2.439070 3.586825 3.289167 9.913002 3.466703 13 C 3.202033 4.418097 2.955677 9.964662 4.225424 14 C 4.645018 5.818810 2.463788 10.009263 5.716108 15 C 5.693735 6.888559 3.133572 10.287201 6.728298 16 C 4.967978 6.462354 1.301272 8.865906 6.185769 17 C 6.454864 8.095344 2.300780 7.744557 7.708683 18 C 5.732443 7.613924 1.376304 6.844106 7.037351 19 C 8.875096 11.091621 6.465482 1.159261 9.984223 20 C 6.211040 8.284320 2.455643 5.378069 7.506471 21 C 7.213205 9.245048 3.729033 4.819455 8.466491 22 C 7.956937 10.070609 4.867342 3.501110 9.165585 23 C 7.822230 10.031957 5.070939 2.586497 9.002251 24 C 6.908582 9.155130 4.228778 3.502166 8.105136 25 C 6.045221 8.245259 2.849413 4.821269 7.313395 26 C 3.632373 4.166417 4.412011 11.316104 4.266772 27 C 4.012308 4.538964 5.170778 11.532296 4.476988 28 C 4.977519 4.960441 6.513290 12.857300 5.135851 29 C 5.566546 5.072351 7.180493 13.915873 5.588295 30 C 5.295719 4.731799 6.659309 13.745450 5.415138 31 C 4.379644 4.266368 5.336992 12.507546 4.775104 32 H 2.094258 2.144530 6.876225 10.879739 1.077355 33 H 3.224550 2.146541 6.090054 12.472446 3.140075 34 H 3.485808 5.403759 1.970503 8.147481 4.730771 35 H 5.066324 5.870417 3.315024 10.915241 6.009329 36 H 7.341728 8.952969 3.340348 7.705039 8.574214 37 H 7.604087 9.498378 4.074769 5.620173 8.837505 38 H 8.823312 10.887698 5.825361 3.481971 9.999596 39 H 7.091641 9.350233 4.862270 3.484480 8.222447 40 H 5.509676 7.694746 2.492160 5.633036 6.771613 41 H 3.961271 4.908535 4.923702 10.758069 4.542988 42 H 6.478355 5.758537 8.249021 14.924083 6.354987 43 H 6.050901 5.203927 7.413686 14.634334 6.074999 44 H 3.282403 3.901272 3.764687 10.637432 4.106548 45 H 2.613198 4.194676 2.693770 8.933672 3.810657 46 H 5.622782 7.070271 2.925512 9.532143 6.709253 47 H 6.653951 7.842345 3.442658 10.483822 7.719860 48 H 5.885555 6.796037 4.133436 11.228573 6.765419 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436325 1.547783 0.000000 14 C 4.696380 2.529180 1.560432 0.000000 15 C 5.865368 3.896806 2.549785 1.529047 0.000000 16 C 5.366274 2.891890 2.504236 1.499542 2.477738 17 C 7.055572 4.643978 4.773107 3.903976 4.683662 18 C 6.702920 4.263235 4.239924 3.656832 4.326625 19 C 10.730888 8.838377 8.884823 8.882449 9.191999 20 C 7.543673 5.242791 5.251825 4.913123 5.438547 21 C 8.526997 6.306736 6.508830 6.130942 6.726415 22 C 9.481667 7.379033 7.568519 7.321344 7.830210 23 C 9.563741 7.550155 7.588016 7.508992 7.869156 24 C 8.701004 6.691021 6.545998 6.559002 6.807631 25 C 7.655341 5.490816 5.291776 5.200810 5.507436 26 C 3.285404 2.527529 1.516868 2.516051 3.004685 27 C 4.012973 3.634663 2.525448 3.555497 3.569366 28 C 4.594279 4.770252 3.793312 4.696533 4.573524 29 C 4.610233 5.105789 4.333937 5.072114 5.081783 30 C 3.982736 4.384467 3.832075 4.406081 4.702690 31 C 3.267995 3.082675 2.547075 3.133269 3.707956 32 H 3.122398 4.452602 5.121440 6.637236 7.566267 33 H 1.077265 2.825046 3.696288 4.708100 5.894019 34 H 4.693615 2.632544 1.919701 2.485205 3.015902 35 H 4.637690 2.754618 2.157689 1.089726 2.154199 36 H 7.921225 5.584563 5.822979 4.937063 5.689254 37 H 8.699855 6.482710 6.813211 6.306014 7.011207 38 H 10.306179 8.250334 8.534687 8.253751 8.806868 39 H 9.006915 7.137728 6.876243 7.026588 7.142759 40 H 7.115681 4.986996 4.558859 4.567106 4.734459 41 H 4.517781 3.892140 2.721474 3.781400 3.656758 42 H 5.433609 6.152779 5.413272 6.115519 6.038223 43 H 4.441311 5.042811 4.676275 5.094426 5.453784 44 H 2.642313 1.086435 2.182589 2.664605 4.135037 45 H 3.274046 1.087406 2.157157 2.844983 4.211324 46 H 6.178745 4.173372 2.770777 2.157402 1.088295 47 H 6.753104 4.686828 3.498804 2.163998 1.088418 48 H 5.816563 4.236165 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598630 5.684847 0.000000 20 C 3.586409 2.530904 1.466113 4.218809 0.000000 21 C 4.713989 3.015912 2.496426 3.708662 1.398727 22 C 5.964504 4.393015 3.763987 2.446814 2.417087 23 C 6.305804 5.195765 4.257616 1.427237 2.791573 24 C 5.520897 4.937784 3.753299 2.446974 2.417452 25 C 4.140233 3.760640 2.478907 3.709735 1.398107 26 C 3.835227 6.192168 5.724320 10.263399 6.737373 27 C 4.829023 7.189605 6.533420 10.541574 7.367426 28 C 6.072252 8.468133 7.877781 11.884955 8.743562 29 C 6.522444 8.910951 8.509081 12.905199 9.520551 30 C 5.828074 8.133095 7.910508 12.686971 9.048361 31 C 4.498947 6.780106 6.559995 11.430302 7.715594 32 H 7.055000 8.491527 7.722555 10.091721 8.026205 33 H 5.476284 7.188363 7.020935 11.444593 8.013686 34 H 2.477798 4.222199 3.211616 7.092535 3.809386 35 H 2.117408 4.259053 4.326419 9.774867 5.691086 36 H 3.478919 1.076091 2.207046 6.598471 2.933861 37 H 4.824925 2.719827 2.721746 4.570931 2.155495 38 H 6.851604 5.051564 4.634997 2.666802 3.396735 39 H 6.157434 5.875401 4.619373 2.667673 3.397083 40 H 3.755495 4.031177 2.676363 4.581130 2.144025 41 H 4.849689 7.105763 6.273070 9.809505 6.926053 42 H 7.579714 9.970717 9.581141 13.927794 10.589095 43 H 6.472938 8.681437 8.600560 13.558814 9.809221 44 H 3.045691 4.663163 4.600429 9.538691 5.745192 45 H 2.629423 3.927537 3.453229 7.856548 4.313493 46 H 2.745256 4.784259 4.142027 8.473466 5.015602 47 H 2.699371 4.527232 4.395819 9.380071 5.560175 48 H 3.427709 5.714052 5.375586 10.151009 6.475634 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782270 2.421043 1.397344 0.000000 25 C 2.408829 2.782291 2.404397 1.382375 0.000000 26 C 8.015921 9.055275 9.003813 7.891220 6.680167 27 C 8.708994 9.622375 9.375604 8.147222 7.054300 28 C 10.085927 11.003957 10.739465 9.492774 8.420467 29 C 10.820858 11.835741 11.699300 10.512283 9.362617 30 C 10.278498 11.387201 11.411156 10.322163 9.090519 31 C 8.922175 10.050159 10.129321 9.089867 7.830289 32 H 8.945974 9.509506 9.230359 8.339538 7.699705 33 H 8.979017 10.029831 10.218210 9.385229 8.257414 34 H 5.153470 6.031277 5.848694 4.709226 3.525506 35 H 6.801677 8.063665 8.378198 7.512116 6.140201 36 H 2.910883 4.235709 5.266986 5.287556 4.292795 37 H 1.080678 2.126282 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398984 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384331 2.136880 1.079676 41 H 8.290070 9.091668 8.712554 7.427741 6.432347 42 H 11.895526 12.901781 12.739636 11.533210 10.403158 43 H 10.988172 12.147130 12.256037 11.217116 9.955611 44 H 6.706053 7.876858 8.209113 7.450251 6.202349 45 H 5.305820 6.352970 6.569265 5.800783 4.634822 46 H 6.365124 7.340220 7.213021 6.060458 4.840786 47 H 6.750578 7.895005 8.042834 7.080956 5.780498 48 H 7.781872 8.869206 8.853075 7.736164 6.466594 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398479 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385750 1.380329 32 H 5.149613 5.149222 5.730175 6.281010 6.275874 33 H 3.380932 4.288243 4.716015 4.429895 3.545425 34 H 3.182047 3.591198 4.972927 5.854772 5.615181 35 H 2.708617 3.937671 4.875911 4.948123 4.036925 36 H 7.235137 8.258242 9.529979 9.937619 9.111302 37 H 8.324017 9.154107 10.513261 11.133295 10.468586 38 H 10.034927 10.648866 12.031309 12.830930 12.334199 39 H 8.109376 8.183239 9.480704 10.594519 10.544387 40 H 5.853406 6.107292 7.455448 8.452901 8.277062 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396152 2.140283 1.079621 2.158442 43 H 3.400768 3.862819 3.371302 2.159251 1.079847 44 H 2.896233 4.194362 5.172797 5.233396 4.260443 45 H 3.444035 4.433392 5.669202 6.124977 5.452127 46 H 3.360003 3.612947 4.718060 5.485956 5.324531 47 H 3.996495 4.612448 5.524008 5.913598 5.448414 48 H 2.664218 3.039705 3.796369 4.215547 3.950411 31 32 33 34 35 31 C 0.000000 32 H 5.733473 0.000000 33 H 2.923015 4.152120 0.000000 34 H 4.416674 5.373884 5.236184 0.000000 35 H 2.802294 7.008355 4.401452 3.493623 0.000000 36 H 7.761634 9.337905 8.024376 5.258290 5.199079 37 H 9.094300 9.389730 9.049175 5.699793 6.827050 38 H 10.982687 10.326657 10.833257 7.060570 8.936080 39 H 9.384617 8.349521 9.759105 4.970001 8.039356 40 H 7.073570 7.171766 7.730638 2.701184 5.585698 41 H 3.358152 5.069545 4.986184 3.153181 4.414157 42 H 3.376682 6.966378 5.203471 6.903964 5.945639 43 H 2.129216 6.955953 3.776910 6.532769 4.528226 44 H 2.969389 5.152375 2.546130 3.532447 2.452458 45 H 4.131318 4.677437 3.708980 2.391549 3.254603 46 H 4.352974 7.437630 6.384553 2.558645 3.053945 47 H 4.501068 8.581885 6.690661 3.844832 2.509811 48 H 3.199777 7.601560 5.768438 3.657286 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266478 0.000000 38 H 4.687843 2.450182 0.000000 39 H 6.302275 4.943056 4.290438 0.000000 40 H 4.766393 4.285163 4.942096 2.466782 0.000000 41 H 8.179014 8.846194 10.141896 7.359675 5.433473 42 H 10.992790 12.211379 13.901723 11.576808 9.474458 43 H 9.606768 11.093493 13.060350 11.493212 9.188441 44 H 5.523681 6.714042 8.682944 7.989979 5.784051 45 H 4.824718 5.494439 7.201999 6.325273 4.279310 46 H 5.801812 6.805590 8.361155 6.284934 3.967217 47 H 5.430297 6.940062 8.820095 7.494103 5.126284 48 H 6.718568 8.074000 9.858512 7.989567 5.623327 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517984 0.000000 44 H 4.653855 6.242868 4.712690 0.000000 45 H 4.477377 7.181869 6.118685 1.767529 0.000000 46 H 3.373984 6.437830 6.188009 4.650858 4.329036 47 H 4.722753 6.817268 6.074885 4.768518 4.904861 48 H 3.317556 5.104879 4.705940 4.427622 4.775499 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390044 0.0703935 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4045398026 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3646946512 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.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= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1091. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3053 759. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2048. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3010 1522. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000059 0.000004325 0.000001519 2 9 0.000002482 0.000003471 0.000001567 3 9 -0.000001655 -0.000001476 -0.000000873 4 8 -0.000000756 -0.000000982 -0.000000477 5 7 0.000003520 -0.000000711 0.000000164 6 7 0.000003475 -0.000003039 -0.000000314 7 7 0.000005660 -0.000002455 0.000000148 8 7 -0.000001076 0.000000852 0.000000158 9 7 -0.000003274 -0.000006296 -0.000002749 10 6 0.000005039 -0.000003351 -0.000000335 11 6 0.000005133 -0.000000743 0.000000844 12 6 0.000002520 0.000000535 0.000000602 13 6 0.000000285 0.000000761 0.000000217 14 6 -0.000000806 0.000002558 0.000000667 15 6 -0.000003033 0.000002761 0.000000383 16 6 -0.000000888 0.000002484 0.000000582 17 6 -0.000000317 0.000002855 0.000000880 18 6 -0.000001138 0.000001179 0.000000359 19 6 -0.000002698 -0.000005162 -0.000002075 20 6 -0.000001543 -0.000000398 -0.000000439 21 6 -0.000000950 -0.000000402 -0.000000287 22 6 -0.000001472 -0.000001848 -0.000000865 23 6 -0.000002515 -0.000003435 -0.000001638 24 6 -0.000002859 -0.000003601 -0.000001802 25 6 -0.000002466 -0.000002035 -0.000001170 26 6 0.000000119 0.000001023 0.000000277 27 6 -0.000000863 -0.000000373 -0.000000093 28 6 -0.000000719 -0.000000173 -0.000000242 29 6 0.000000134 0.000001331 0.000000494 30 6 0.000001313 0.000002443 0.000001295 31 6 0.000001460 0.000002250 0.000000957 32 1 0.000005183 -0.000005179 -0.000000826 33 1 0.000005518 0.000000744 0.000001269 34 1 -0.000001004 -0.000000927 -0.000000483 35 1 0.000000003 0.000003794 0.000001311 36 1 -0.000000102 0.000003472 0.000001102 37 1 -0.000000158 0.000000829 0.000000237 38 1 -0.000000991 -0.000001843 -0.000000821 39 1 -0.000003655 -0.000004819 -0.000002291 40 1 -0.000002860 -0.000002111 -0.000001252 41 1 -0.000001522 -0.000001554 -0.000000786 42 1 0.000000286 0.000001334 0.000000479 43 1 0.000002227 0.000003605 0.000001624 44 1 0.000003230 0.000001821 0.000001204 45 1 0.000002360 -0.000000018 0.000000448 46 1 -0.000003803 0.000001494 -0.000000163 47 1 -0.000003779 0.000004052 0.000000714 48 1 -0.000003104 0.000002960 0.000000478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006296 RMS 0.000002237 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 0.000000053 Search for a local minimum. Step number 228 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 228 DE= -3.32D-11 DEPred=-2.86D-12 R= 1.16D+01 Trust test= 1.16D+01 RLast= 3.83D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-3.75929855D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052721D-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 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 -0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 -0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 -0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 -0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 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-0.00000 3.13375 D102 -0.01043 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D103 -0.00195 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D104 3.13706 -0.00000 0.00000 0.00000 0.00000 3.13706 D105 0.02911 -0.00000 0.00000 -0.00000 -0.00000 0.02911 D106 -3.13400 -0.00000 0.00000 0.00000 0.00000 -3.13400 D107 -3.11849 -0.00000 0.00000 -0.00000 -0.00000 -3.11849 D108 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D109 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D110 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D111 0.00276 0.00000 0.00000 -0.00000 -0.00000 0.00276 D112 -3.14010 0.00000 0.00000 -0.00000 -0.00000 -3.14010 D113 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13831 D114 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 D115 0.00455 0.00000 0.00000 0.00000 0.00000 0.00455 D116 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D117 -0.00481 0.00000 0.00000 -0.00000 -0.00000 -0.00481 D118 3.13356 0.00000 0.00000 -0.00000 -0.00000 3.13355 D119 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12212 0.00000 0.00000 0.00000 0.00000 3.12212 D122 0.00185 -0.00000 0.00000 -0.00000 -0.00000 0.00185 D123 -0.01631 0.00000 0.00000 0.00000 0.00000 -0.01631 D124 -3.13658 -0.00000 0.00000 -0.00000 -0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.456373D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901842 8.101467 6.704200 2 9 0 -1.704626 11.027364 3.033244 3 9 0 2.317920 9.179440 -0.077773 4 8 0 1.178727 8.316907 4.486449 5 7 0 1.080399 11.284858 4.982750 6 7 0 2.362986 11.070281 5.339870 7 7 0 2.165381 13.019805 4.214704 8 7 0 -0.479053 7.325828 6.511561 9 7 0 3.573590 4.012772 12.031497 10 6 0 2.969504 12.137806 4.858363 11 6 0 0.983834 12.443670 4.310758 12 6 0 0.046624 10.313049 5.239231 13 6 0 0.063798 9.133622 4.237089 14 6 0 -1.256566 8.316973 4.394169 15 6 0 -1.258390 7.086944 3.485868 16 6 0 -1.425893 7.893479 5.822667 17 6 0 -2.170084 7.374651 8.070926 18 6 0 -0.876432 7.028211 7.795199 19 6 0 2.818877 4.523989 11.315290 20 6 0 0.069650 6.386335 8.713029 21 6 0 -0.205996 6.278579 10.080086 22 6 0 0.689037 5.667139 10.935960 23 6 0 1.889061 5.153217 10.434087 24 6 0 2.177864 5.258785 9.070995 25 6 0 1.273033 5.869946 8.223219 26 6 0 0.190196 9.631058 2.809689 27 6 0 1.219914 9.176782 1.992223 28 6 0 1.314257 9.633879 0.690920 29 6 0 0.417202 10.536734 0.151823 30 6 0 -0.612061 11.000285 0.959349 31 6 0 -0.703514 10.541399 2.257951 32 1 0 4.029056 12.287938 4.982880 33 1 0 0.047263 12.817217 3.931554 34 1 0 1.001546 7.861361 5.326693 35 1 0 -2.084780 8.971395 4.123437 36 1 0 -2.727157 7.231281 8.980369 37 1 0 -1.121338 6.686764 10.484312 38 1 0 0.469748 5.590314 11.990845 39 1 0 3.104880 4.860973 8.684488 40 1 0 1.490025 5.946610 7.168356 41 1 0 1.939321 8.473079 2.378994 42 1 0 0.526705 10.869001 -0.869544 43 1 0 -1.338842 11.711822 0.596618 44 1 0 -0.907934 10.830797 5.206122 45 1 0 0.197119 9.919349 6.241630 46 1 0 -0.406012 6.452281 3.720473 47 1 0 -2.172328 6.512836 3.626474 48 1 0 -1.194030 7.384741 2.440861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844597 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649287 4.215697 4.782661 0.000000 5 N 5.381042 3.409288 5.618998 3.010767 0.000000 6 N 6.196262 4.676306 5.738306 3.116386 1.348558 7 N 7.487615 4.510279 5.761686 4.812959 2.185662 8 N 2.551202 5.225140 7.394475 2.798490 4.521402 9 N 9.328919 12.571102 13.225187 9.010477 10.429960 10 C 7.360153 5.139225 5.791539 4.236091 2.076466 11 C 6.299347 3.296329 5.629759 4.135096 1.343035 12 C 3.966192 2.905771 5.891891 2.415144 1.441834 13 C 3.993370 2.857066 4.868387 1.404375 2.493453 14 C 2.844226 3.065794 5.789565 2.437040 3.823111 15 C 3.753379 3.991353 5.465168 2.907492 5.033197 16 C 1.731700 4.204736 7.105281 2.957839 4.299816 17 C 1.712212 6.239968 9.476325 4.995083 5.949133 18 C 2.538591 6.273384 8.764437 4.102711 5.464257 19 C 8.172339 11.460727 12.317714 7.981817 9.425112 20 C 3.975781 7.546334 9.493911 4.777147 6.239561 21 C 4.689042 8.628721 10.861272 6.112365 7.259509 22 C 6.060376 9.844520 11.674410 6.989797 8.194672 23 C 6.749592 10.109039 11.264706 6.774062 8.244273 24 C 6.283786 9.208945 9.954452 5.600754 7.364220 25 C 4.971588 7.899447 8.997278 4.467658 6.313400 26 C 5.202650 2.364317 3.615052 2.348555 2.872231 27 C 6.351999 3.614043 2.343183 2.638607 3.661517 28 C 7.502221 4.067178 1.343407 4.019804 4.604371 29 C 7.738231 3.611850 2.346847 4.929152 4.933293 30 C 6.830048 2.344242 3.602206 4.779945 4.374147 31 C 5.527662 1.356269 4.054578 3.668433 3.340600 32 H 8.278093 6.185890 6.180691 4.913238 3.114602 33 H 6.214747 2.660761 5.870605 4.673426 2.126148 34 H 4.146277 4.754666 5.716504 0.972072 3.441634 35 H 2.843361 2.357975 6.089107 3.348225 4.013588 36 H 2.443089 7.129103 10.549790 6.052258 6.849082 37 H 4.411443 8.642884 11.384181 6.627369 7.500487 38 H 6.754415 10.701777 12.725922 8.015792 9.050642 39 H 7.106550 9.648435 9.800290 5.768629 7.685551 40 H 4.913995 7.288279 7.977655 3.592748 5.782868 41 H 6.502489 4.497862 2.584180 2.245943 3.927264 42 H 8.762178 4.498407 2.586498 5.968666 5.893120 43 H 7.264998 2.557231 4.498852 5.744074 5.027244 44 H 3.697181 2.322662 6.407235 3.345404 2.051715 45 H 3.622461 3.890768 6.706721 2.571387 2.056593 46 H 4.225117 4.805213 5.411458 2.564166 5.211197 47 H 3.539539 4.577295 6.402699 3.901769 5.932278 48 H 4.648266 3.725631 4.679557 3.268538 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844685 6.685055 0.000000 9 N 9.800605 12.008827 7.607230 0.000000 10 C 1.318834 1.356036 6.146604 10.855180 0.000000 11 C 2.201665 1.318032 5.759851 11.721633 2.082381 12 C 2.439070 3.586825 3.289172 9.913014 3.466703 13 C 3.202037 4.418095 2.955678 9.964665 4.225426 14 C 4.645020 5.818810 2.463787 10.009262 5.716109 15 C 5.693739 6.888559 3.133569 10.287193 6.728301 16 C 4.967974 6.462353 1.301272 8.865906 6.185767 17 C 6.454848 8.095336 2.300780 7.744556 7.708669 18 C 5.732434 7.613919 1.376304 6.844106 7.037343 19 C 8.875101 11.091631 6.465482 1.159261 9.984228 20 C 6.211033 8.284318 2.455643 5.378069 7.506465 21 C 7.213163 9.245012 3.729029 4.819456 8.466447 22 C 7.956901 10.070580 4.867339 3.501111 9.165547 23 C 7.822231 10.031963 5.070938 2.586498 9.002252 24 C 6.908621 9.155171 4.228779 3.502166 8.105177 25 C 6.045261 8.245299 2.849416 4.821269 7.313435 26 C 3.632382 4.166416 4.412011 11.316105 4.266779 27 C 4.012318 4.538959 5.170777 11.532294 4.476995 28 C 4.977532 4.960439 6.513289 12.857298 5.135861 29 C 5.566559 5.072353 7.180492 13.915873 5.588308 30 C 5.295731 4.731804 6.659308 13.745453 5.415152 31 C 4.379654 4.266372 5.336992 12.507550 4.775115 32 H 2.094259 2.144530 6.876223 10.879743 1.077355 33 H 3.224549 2.146541 6.090058 12.472462 3.140075 34 H 3.485808 5.403755 1.970503 8.147481 4.730768 35 H 5.066326 5.870419 3.315025 10.915242 6.009331 36 H 7.341710 8.952960 3.340348 7.705037 8.574198 37 H 7.604013 9.498311 4.074762 5.620175 8.837429 38 H 8.823256 10.887648 5.825357 3.481972 9.999537 39 H 7.091712 9.350303 4.862273 3.484480 8.222522 40 H 5.509757 7.694820 2.492166 5.633037 6.771694 41 H 3.961279 4.908528 4.923700 10.758066 4.542991 42 H 6.478369 5.758540 8.249020 14.924082 6.355001 43 H 6.050913 5.203935 7.413686 14.634337 6.075013 44 H 3.282402 3.901272 3.764694 10.637446 4.106548 45 H 2.613196 4.194676 2.693775 8.933687 3.810656 46 H 5.622786 7.070269 2.925507 9.532133 6.709255 47 H 6.653954 7.842345 3.442654 10.483812 7.719863 48 H 5.885561 6.796036 4.133433 11.228565 6.765424 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436322 1.547783 0.000000 14 C 4.696379 2.529180 1.560433 0.000000 15 C 5.865366 3.896806 2.549785 1.529047 0.000000 16 C 5.366274 2.891889 2.504235 1.499542 2.477738 17 C 7.055566 4.643971 4.773104 3.903977 4.683666 18 C 6.702918 4.263234 4.239922 3.656831 4.326624 19 C 10.730899 8.838388 8.884825 8.882448 9.191992 20 C 7.543674 5.242793 5.251825 4.913122 5.438544 21 C 8.526968 6.306714 6.508815 6.130938 6.726418 22 C 9.481645 7.379017 7.568508 7.321341 7.830211 23 C 9.563749 7.550163 7.588017 7.508990 7.869149 24 C 8.701042 6.691052 6.546013 6.559004 6.807618 25 C 7.655379 5.490849 5.291793 5.200812 5.507422 26 C 3.285400 2.527529 1.516868 2.516051 3.004685 27 C 4.012966 3.634663 2.525448 3.555498 3.569367 28 C 4.594272 4.770252 3.793312 4.696533 4.573524 29 C 4.610229 5.105789 4.333937 5.072113 5.081782 30 C 3.982736 4.384467 3.832074 4.406080 4.702688 31 C 3.267996 3.082675 2.547075 3.133267 3.707955 32 H 3.122399 4.452602 5.121443 6.637239 7.566271 33 H 1.077265 2.825045 3.696281 4.708097 5.894013 34 H 4.693611 2.632546 1.919702 2.485206 3.015903 35 H 4.637691 2.754617 2.157689 1.089726 2.154199 36 H 7.921220 5.584556 5.822975 4.937064 5.689258 37 H 8.699798 6.482665 6.813183 6.306006 7.011216 38 H 10.306139 8.250306 8.534669 8.253746 8.806873 39 H 9.006978 7.137777 6.876269 7.026592 7.142740 40 H 7.115749 4.987055 4.558893 4.567111 4.734435 41 H 4.517772 3.892139 2.721474 3.781401 3.656760 42 H 5.433606 6.152779 5.413272 6.115519 6.038222 43 H 4.441314 5.042811 4.676274 5.094425 5.453781 44 H 2.642314 1.086435 2.182589 2.664606 4.135037 45 H 3.274047 1.087406 2.157157 2.844982 4.211324 46 H 6.178742 4.173373 2.770777 2.157402 1.088295 47 H 6.753103 4.686828 3.498805 2.163998 1.088418 48 H 5.816561 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598629 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713986 3.015914 2.496426 3.708662 1.398727 22 C 5.964503 4.393016 3.763987 2.446815 2.417087 23 C 6.305803 5.195764 4.257615 1.427237 2.791573 24 C 5.520898 4.937781 3.753298 2.446975 2.417452 25 C 4.140235 3.760637 2.478907 3.709735 1.398107 26 C 3.835226 6.192165 5.724318 10.263400 6.737372 27 C 4.829023 7.189603 6.533418 10.541573 7.367424 28 C 6.072252 8.468131 7.877779 11.884953 8.743559 29 C 6.522443 8.910949 8.509079 12.905199 9.520549 30 C 5.828073 8.133092 7.910506 12.686973 9.048360 31 C 4.498946 6.780104 6.559993 11.430305 7.715593 32 H 7.054997 8.491510 7.722543 10.091722 8.026196 33 H 5.476284 7.188362 7.020937 11.444608 8.013691 34 H 2.477798 4.222196 3.211614 7.092535 3.809384 35 H 2.117408 4.259053 4.326419 9.774867 5.691086 36 H 3.478919 1.076091 2.207045 6.598468 2.933860 37 H 4.824920 2.719832 2.721745 4.570932 2.155494 38 H 6.851602 5.051568 4.634997 2.666802 3.396735 39 H 6.157436 5.875397 4.619373 2.667673 3.397083 40 H 3.755497 4.031171 2.676362 4.581131 2.144024 41 H 4.849689 7.105761 6.273068 9.809501 6.926050 42 H 7.579713 9.970715 9.581139 13.927793 10.589093 43 H 6.472937 8.681434 8.600559 13.558817 9.809220 44 H 3.045693 4.663161 4.600432 9.538705 5.745199 45 H 2.629420 3.927526 3.453226 7.856561 4.313496 46 H 2.745256 4.784262 4.142026 8.473457 5.015598 47 H 2.699371 4.527238 4.395819 9.380061 5.560172 48 H 3.427709 5.714055 5.375585 10.151001 6.475631 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015907 9.055263 9.003813 7.891233 6.680181 27 C 8.708980 9.622363 9.375602 8.147232 7.054311 28 C 10.085913 11.003944 10.739462 9.492783 8.420477 29 C 10.820844 11.835729 11.699299 10.512293 9.362628 30 C 10.278484 11.387190 11.411156 10.322176 9.090532 31 C 8.922161 10.050148 10.129322 9.089881 7.830303 32 H 8.945924 9.509463 9.230357 8.339580 7.699745 33 H 8.978996 10.029816 10.218222 9.385266 8.257450 34 H 5.153456 6.031265 5.848693 4.709239 3.525522 35 H 6.801673 8.063662 8.378198 7.512120 6.140205 36 H 2.910888 4.235712 5.266983 5.287550 4.292788 37 H 1.080678 2.126283 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290056 9.091654 8.712550 7.427750 6.432356 42 H 11.895512 12.901769 12.739634 11.533220 10.403168 43 H 10.988159 12.147119 12.256038 11.217129 9.955625 44 H 6.706037 7.876848 8.209124 7.450283 6.202382 45 H 5.305794 6.352953 6.569275 5.800820 4.634862 46 H 6.365129 7.340221 7.213013 6.060440 4.840768 47 H 6.750589 7.895012 8.042826 7.080934 5.780475 48 H 7.781874 8.869206 8.853069 7.736152 6.466582 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385749 1.380328 32 H 5.149623 5.149233 5.730190 6.281028 6.275891 33 H 3.380920 4.288226 4.715997 4.429878 3.545413 34 H 3.182047 3.591198 4.972926 5.854772 5.615181 35 H 2.708617 3.937672 4.875912 4.948123 4.036924 36 H 7.235135 8.258240 9.529978 9.937617 9.111300 37 H 8.323991 9.154083 10.513237 11.133270 10.468560 38 H 10.034909 10.648847 12.031290 12.830911 12.334181 39 H 8.109400 8.183259 9.480723 10.594539 10.544410 40 H 5.853435 6.107318 7.455470 8.452924 8.277087 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896231 4.194359 5.172794 5.233393 4.260440 45 H 3.444035 4.433393 5.669204 6.124977 5.452127 46 H 3.360003 3.612948 4.718060 5.485955 5.324529 47 H 3.996495 4.612450 5.524009 5.913597 5.448412 48 H 2.664218 3.039706 3.796370 4.215546 3.950409 31 32 33 34 35 31 C 0.000000 32 H 5.733485 0.000000 33 H 2.923005 4.152120 0.000000 34 H 4.416674 5.373882 5.236179 0.000000 35 H 2.802293 7.008358 4.401451 3.493624 0.000000 36 H 7.761631 9.337886 8.024376 5.258287 5.199080 37 H 9.094274 9.389647 9.049128 5.699768 6.827041 38 H 10.982669 10.326588 10.833226 7.060552 8.936075 39 H 9.384642 8.349600 9.759161 4.970024 8.039362 40 H 7.073598 7.171849 7.730698 2.701224 5.585704 41 H 3.358152 5.069552 4.986167 3.153180 4.414158 42 H 3.376682 6.966398 5.203455 6.903964 5.945639 43 H 2.129215 6.955971 3.776902 6.532769 4.528225 44 H 2.969386 5.152375 2.546132 3.532450 2.452458 45 H 4.131318 4.677435 3.708982 2.391553 3.254600 46 H 4.352973 7.437634 6.384546 2.558646 3.053945 47 H 4.501066 8.581888 6.690656 3.844833 2.509811 48 H 3.199774 7.601568 5.768429 3.657287 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266495 0.000000 38 H 4.687850 2.450184 0.000000 39 H 6.302267 4.943056 4.290438 0.000000 40 H 4.766382 4.285162 4.942096 2.466784 0.000000 41 H 8.179012 8.846171 10.141876 7.359694 5.433498 42 H 10.992789 12.211355 13.901704 11.576827 9.474479 43 H 9.606766 11.093467 13.060332 11.493235 9.188466 44 H 5.523679 6.714003 8.682922 7.990026 5.784104 45 H 4.824706 5.494387 7.201968 6.325330 4.279379 46 H 5.801816 6.805601 8.361161 6.284909 3.967186 47 H 5.430303 6.940085 8.820109 7.494071 5.126244 48 H 6.718571 8.074006 9.858516 7.989551 5.623308 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653854 6.242865 4.712687 0.000000 45 H 4.477378 7.181870 6.118685 1.767529 0.000000 46 H 3.373986 6.437828 6.188006 4.650859 4.329037 47 H 4.722756 6.817267 6.074881 4.768519 4.904860 48 H 3.317559 5.104878 4.705936 4.427621 4.775498 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390043 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4044629673 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3646178194 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000022 0.000008 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2889. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3190 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2889. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1365 9. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000119 0.000004354 0.000001432 2 9 0.000002310 0.000003626 0.000001698 3 9 -0.000001845 -0.000001394 -0.000000746 4 8 -0.000000731 -0.000000965 -0.000000428 5 7 0.000003811 -0.000001085 0.000000452 6 7 0.000003755 -0.000002807 -0.000000271 7 7 0.000005847 -0.000002227 0.000000430 8 7 -0.000001393 0.000000977 0.000000114 9 7 -0.000003337 -0.000006257 -0.000002794 10 6 0.000004749 -0.000003779 -0.000000470 11 6 0.000005047 -0.000000577 0.000000431 12 6 0.000002386 0.000000379 0.000000603 13 6 0.000000219 0.000000651 0.000000357 14 6 -0.000000772 0.000002575 0.000000779 15 6 -0.000003018 0.000002809 0.000000431 16 6 -0.000000476 0.000002291 0.000000872 17 6 -0.000000356 0.000002923 0.000000979 18 6 -0.000000819 0.000001107 0.000000018 19 6 -0.000002639 -0.000005183 -0.000002047 20 6 -0.000001471 -0.000000463 -0.000000450 21 6 -0.000000957 -0.000000398 -0.000000363 22 6 -0.000001568 -0.000001870 -0.000000898 23 6 -0.000002431 -0.000003456 -0.000001698 24 6 -0.000002946 -0.000003474 -0.000001871 25 6 -0.000002483 -0.000002042 -0.000001115 26 6 0.000000427 0.000000780 0.000000439 27 6 -0.000000613 -0.000000435 -0.000000405 28 6 -0.000000815 -0.000000142 -0.000000200 29 6 0.000000447 0.000001146 0.000000470 30 6 0.000001404 0.000002531 0.000000939 31 6 0.000001196 0.000002364 0.000000971 32 1 0.000005132 -0.000005165 -0.000000852 33 1 0.000005327 0.000000871 0.000001235 34 1 -0.000001047 -0.000000907 -0.000000514 35 1 -0.000000043 0.000003811 0.000001272 36 1 -0.000000180 0.000003498 0.000001234 37 1 -0.000000199 0.000000759 0.000000260 38 1 -0.000001027 -0.000001886 -0.000000766 39 1 -0.000003630 -0.000004773 -0.000002274 40 1 -0.000002830 -0.000002071 -0.000001172 41 1 -0.000001624 -0.000001470 -0.000000799 42 1 0.000000259 0.000001331 0.000000538 43 1 0.000002165 0.000003651 0.000001636 44 1 0.000003124 0.000001868 0.000001188 45 1 0.000002418 -0.000000002 0.000000396 46 1 -0.000003809 0.000001518 -0.000000163 47 1 -0.000003757 0.000004065 0.000000712 48 1 -0.000003092 0.000002944 0.000000411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006257 RMS 0.000002236 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 0.000000060 Search for a local minimum. Step number 229 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 229 DE= 1.23D-11 DEPred=-1.46D-11 R=-8.43D-01 Trust test=-8.43D-01 RLast= 8.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-5.78055479D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052724D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003487 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 -0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65389 R6 1.83695 -0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 -0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 -0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 -0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 -0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 -0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 -0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 -0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 -0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 -0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 -0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 -0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 -0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85595 -0.00000 0.00000 -0.00000 -0.00000 1.85595 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12652 0.00000 0.00000 -0.00000 -0.00000 2.12652 A5 2.23828 -0.00000 0.00000 -0.00000 -0.00000 2.23828 A6 1.78433 -0.00000 0.00000 -0.00000 -0.00000 1.78433 A7 1.78512 0.00000 0.00000 0.00000 0.00000 1.78512 A8 1.95843 0.00000 0.00000 0.00000 0.00000 1.95843 A9 2.01205 0.00000 0.00000 0.00000 0.00000 2.01205 A10 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A11 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A12 1.92748 -0.00000 0.00000 -0.00000 -0.00000 1.92748 A13 2.13866 0.00000 0.00000 0.00000 0.00000 2.13866 A14 2.21698 0.00000 0.00000 -0.00000 -0.00000 2.21698 A15 1.97194 -0.00000 0.00000 -0.00000 -0.00000 1.97194 A16 1.87898 0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.88470 0.00000 0.00000 -0.00000 -0.00000 1.88470 A18 1.93174 0.00000 0.00000 0.00000 0.00000 1.93174 A19 1.89592 0.00000 0.00000 -0.00000 -0.00000 1.89592 A20 1.89888 -0.00000 0.00000 0.00000 0.00000 1.89888 A21 1.91452 -0.00000 0.00000 -0.00000 -0.00000 1.91452 A22 1.92787 -0.00000 0.00000 -0.00000 -0.00000 1.92787 A23 1.86674 0.00000 0.00000 -0.00000 -0.00000 1.86674 A24 1.90099 0.00000 0.00000 0.00000 0.00000 1.90099 A25 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A26 1.91438 -0.00000 0.00000 0.00000 0.00000 1.91438 A27 1.94144 -0.00000 0.00000 -0.00000 -0.00000 1.94144 A28 1.91691 0.00000 0.00000 0.00000 0.00000 1.91691 A29 1.87947 0.00000 0.00000 0.00000 0.00000 1.87947 A30 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A31 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A32 1.89700 -0.00000 0.00000 -0.00000 -0.00000 1.89700 A33 1.91786 -0.00000 0.00000 -0.00000 -0.00000 1.91786 A34 1.92685 -0.00000 0.00000 0.00000 0.00000 1.92685 A35 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A36 1.89886 0.00000 0.00000 -0.00000 -0.00000 1.89886 A37 1.89673 -0.00000 0.00000 -0.00000 -0.00000 1.89673 A38 1.89439 -0.00000 0.00000 0.00000 0.00000 1.89439 A39 1.98566 0.00000 0.00000 -0.00000 -0.00000 1.98566 A40 2.14989 -0.00000 0.00000 -0.00000 -0.00000 2.14988 A41 2.14761 -0.00000 0.00000 0.00000 0.00000 2.14761 A42 1.92937 -0.00000 0.00000 0.00000 0.00000 1.92937 A43 2.10589 0.00000 0.00000 -0.00000 -0.00000 2.10588 A44 2.24779 0.00000 0.00000 0.00000 0.00000 2.24780 A45 1.98937 0.00000 0.00000 -0.00000 -0.00000 1.98937 A46 2.08545 0.00000 0.00000 0.00000 0.00000 2.08545 A47 2.20833 -0.00000 0.00000 0.00000 0.00000 2.20833 A48 2.11579 -0.00000 0.00000 0.00000 0.00000 2.11579 A49 2.09186 -0.00000 0.00000 0.00000 0.00000 2.09186 A50 2.07553 0.00000 0.00000 -0.00000 -0.00000 2.07553 A51 2.10838 0.00000 0.00000 0.00000 0.00000 2.10838 A52 2.09833 0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07639 -0.00000 0.00000 -0.00000 -0.00000 2.07639 A54 2.09019 -0.00000 0.00000 0.00000 0.00000 2.09019 A55 2.10031 0.00000 0.00000 -0.00000 -0.00000 2.10031 A56 2.09266 0.00000 0.00000 -0.00000 -0.00000 2.09266 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A59 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A60 2.09020 -0.00000 0.00000 0.00000 0.00000 2.09020 A61 2.09272 -0.00000 0.00000 0.00000 0.00000 2.09272 A62 2.10026 0.00000 0.00000 -0.00000 -0.00000 2.10026 A63 2.10810 0.00000 0.00000 0.00000 0.00000 2.10810 A64 2.08179 0.00000 0.00000 0.00000 0.00000 2.08179 A65 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A66 2.10319 -0.00000 0.00000 -0.00000 -0.00000 2.10319 A67 2.13501 0.00000 0.00000 0.00000 0.00000 2.13501 A68 2.04497 -0.00000 0.00000 -0.00000 -0.00000 2.04497 A69 2.08945 0.00000 0.00000 -0.00000 -0.00000 2.08945 A70 2.09013 -0.00000 0.00000 -0.00000 -0.00000 2.09013 A71 2.10361 0.00000 0.00000 0.00000 0.00000 2.10361 A72 2.06888 -0.00000 0.00000 -0.00000 -0.00000 2.06888 A73 2.07449 -0.00000 0.00000 -0.00000 -0.00000 2.07449 A74 2.13982 0.00000 0.00000 0.00000 0.00000 2.13982 A75 2.06295 0.00000 0.00000 -0.00000 -0.00000 2.06295 A76 2.09924 -0.00000 0.00000 0.00000 0.00000 2.09924 A77 2.12099 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-0.00000 -0.00823 D11 -3.13780 0.00000 0.00000 0.00000 0.00000 -3.13780 D12 -3.07232 -0.00000 0.00000 -0.00000 -0.00000 -3.07232 D13 0.08130 0.00000 0.00000 0.00000 0.00000 0.08130 D14 -1.35647 0.00000 0.00000 0.00000 0.00000 -1.35647 D15 2.78833 0.00000 0.00000 0.00000 0.00000 2.78834 D16 0.74080 -0.00000 0.00000 0.00000 0.00000 0.74081 D17 1.69924 0.00000 0.00000 0.00000 0.00000 1.69924 D18 -0.43914 0.00000 0.00000 0.00000 0.00000 -0.43914 D19 -2.48667 -0.00000 0.00000 0.00000 0.00000 -2.48667 D20 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D21 3.13065 -0.00000 0.00000 -0.00000 -0.00000 3.13065 D22 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D23 -3.13520 -0.00000 0.00000 -0.00000 -0.00000 -3.13520 D24 0.00600 0.00000 0.00000 0.00000 0.00000 0.00601 D25 3.13490 -0.00000 0.00000 -0.00000 -0.00000 3.13490 D26 -0.00604 0.00000 0.00000 0.00000 0.00000 -0.00604 D27 -3.13897 0.00000 0.00000 0.00001 0.00001 -3.13896 D28 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D29 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-0.00000 -0.00000 -0.01043 D103 -0.00195 -0.00000 0.00000 0.00000 0.00000 -0.00195 D104 3.13706 0.00000 0.00000 0.00000 0.00000 3.13706 D105 0.02911 0.00000 0.00000 0.00000 0.00000 0.02911 D106 -3.13400 0.00000 0.00000 -0.00000 -0.00000 -3.13400 D107 -3.11849 0.00000 0.00000 0.00000 0.00000 -3.11849 D108 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D109 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D110 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D111 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D112 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D113 -3.13831 -0.00000 0.00000 -0.00000 -0.00000 -3.13831 D114 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00169 D115 0.00455 -0.00000 0.00000 -0.00000 -0.00000 0.00455 D116 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D117 -0.00481 -0.00000 0.00000 0.00000 0.00000 -0.00481 D118 3.13355 -0.00000 0.00000 0.00000 0.00000 3.13356 D119 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12212 -0.00000 0.00000 -0.00000 -0.00000 3.12212 D122 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D123 -0.01631 -0.00000 0.00000 -0.00000 -0.00000 -0.01631 D124 -3.13658 0.00000 0.00000 0.00000 0.00000 -3.13658 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 0.000035 0.000004 NO Predicted change in Energy=-2.204966D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901848 8.101463 6.704202 2 9 0 -1.704617 11.027377 3.033251 3 9 0 2.317902 9.179422 -0.077783 4 8 0 1.178723 8.316899 4.486445 5 7 0 1.080414 11.284852 4.982745 6 7 0 2.363003 11.070265 5.339853 7 7 0 2.165399 13.019794 4.214694 8 7 0 -0.479055 7.325835 6.511566 9 7 0 3.573596 4.012792 12.031505 10 6 0 2.969523 12.137788 4.858343 11 6 0 0.983850 12.443665 4.310756 12 6 0 0.046636 10.313047 5.239232 13 6 0 0.063798 9.133621 4.237088 14 6 0 -1.256569 8.316980 4.394173 15 6 0 -1.258404 7.086952 3.485872 16 6 0 -1.425895 7.893485 5.822672 17 6 0 -2.170091 7.374644 8.070926 18 6 0 -0.876436 7.028210 7.795201 19 6 0 2.818882 4.524004 11.315297 20 6 0 0.069647 6.386336 8.713032 21 6 0 -0.206028 6.278522 10.080078 22 6 0 0.689007 5.667086 10.935954 23 6 0 1.889063 5.153227 10.434092 24 6 0 2.177894 5.258851 9.071010 25 6 0 1.273061 5.870007 8.223234 26 6 0 0.190193 9.631057 2.809688 27 6 0 1.219904 9.176773 1.992217 28 6 0 1.314246 9.633869 0.690914 29 6 0 0.417196 10.536732 0.151821 30 6 0 -0.612060 11.000290 0.959351 31 6 0 -0.703512 10.541405 2.257953 32 1 0 4.029076 12.287914 4.982851 33 1 0 0.047277 12.817221 3.931563 34 1 0 1.001541 7.861356 5.326689 35 1 0 -2.084782 8.971407 4.123445 36 1 0 -2.727166 7.231272 8.980368 37 1 0 -1.121396 6.686655 10.484298 38 1 0 0.469695 5.590216 11.990830 39 1 0 3.104935 4.861088 8.684512 40 1 0 1.490076 5.946714 7.168379 41 1 0 1.939308 8.473064 2.378986 42 1 0 0.526697 10.868998 -0.869546 43 1 0 -1.338838 11.711833 0.596623 44 1 0 -0.907920 10.830801 5.206129 45 1 0 0.197136 9.919345 6.241629 46 1 0 -0.406028 6.452284 3.720473 47 1 0 -2.172344 6.512848 3.626482 48 1 0 -1.194046 7.384747 2.440864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844607 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649292 4.215698 4.782661 0.000000 5 N 5.381058 3.409283 5.618999 3.010768 0.000000 6 N 6.196280 4.676300 5.738301 3.116385 1.348558 7 N 7.487631 4.510272 5.761690 4.812962 2.185662 8 N 2.551202 5.225141 7.394476 2.798491 4.521399 9 N 9.328921 12.571098 13.225191 9.010477 10.429949 10 C 7.360171 5.139217 5.791535 4.236091 2.076466 11 C 6.299361 3.296323 5.629764 4.135099 1.343035 12 C 3.966207 2.905771 5.891893 2.415143 1.441834 13 C 3.993376 2.857066 4.868387 1.404376 2.493452 14 C 2.844226 3.065797 5.789563 2.437039 3.823110 15 C 3.753370 3.991357 5.465165 2.907490 5.033196 16 C 1.731700 4.204740 7.105281 2.957840 4.299818 17 C 1.712212 6.239976 9.476326 4.995088 5.949148 18 C 2.538591 6.273388 8.764439 4.102715 5.464263 19 C 8.172341 11.460724 12.317717 7.981817 9.425102 20 C 3.975781 7.546336 9.493914 4.777150 6.239563 21 C 4.689041 8.628741 10.861289 6.112385 7.259551 22 C 6.060376 9.844535 11.674425 6.989814 8.194705 23 C 6.749593 10.109037 11.264709 6.774062 8.244266 24 C 6.283789 9.208926 9.954441 5.600736 7.364174 25 C 4.971591 7.899427 8.997266 4.467636 6.313353 26 C 5.202654 2.364318 3.615052 2.348556 2.872230 27 C 6.352002 3.614044 2.343183 2.638607 3.661517 28 C 7.502222 4.067178 1.343407 4.019805 4.604371 29 C 7.738234 3.611850 2.346847 4.929152 4.933291 30 C 6.830054 2.344243 3.602205 4.779946 4.374144 31 C 5.527668 1.356269 4.054578 3.668434 3.340598 32 H 8.278111 6.185881 6.180684 4.913237 3.114602 33 H 6.214760 2.660759 5.870619 4.673431 2.126149 34 H 4.146280 4.754665 5.716504 0.972072 3.441634 35 H 2.843361 2.357979 6.089105 3.348225 4.013587 36 H 2.443088 7.129111 10.549791 6.052264 6.849099 37 H 4.411441 8.642923 11.384209 6.627404 7.500564 38 H 6.754414 10.701803 12.725946 8.015817 9.050697 39 H 7.106553 9.648402 9.800268 5.768596 7.685474 40 H 4.914000 7.288243 7.977628 3.592699 5.782779 41 H 6.502489 4.497863 2.584180 2.245943 3.927265 42 H 8.762181 4.498407 2.586497 5.968666 5.893118 43 H 7.265004 2.557231 4.498852 5.744075 5.027241 44 H 3.697195 2.322664 6.407239 3.345404 2.051715 45 H 3.622481 3.890770 6.706720 2.571384 2.056593 46 H 4.225108 4.805215 5.411453 2.564164 5.211195 47 H 3.539524 4.577299 6.402695 3.901767 5.932277 48 H 4.648259 3.725635 4.679553 3.268538 5.181230 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844684 6.685052 0.000000 9 N 9.800595 12.008815 7.607231 0.000000 10 C 1.318834 1.356036 6.146603 10.855170 0.000000 11 C 2.201666 1.318032 5.759847 11.721620 2.082381 12 C 2.439070 3.586825 3.289167 9.913003 3.466702 13 C 3.202035 4.418095 2.955678 9.964663 4.225425 14 C 4.645018 5.818809 2.463788 10.009264 5.716107 15 C 5.693735 6.888558 3.133573 10.287202 6.728298 16 C 4.967977 6.462355 1.301272 8.865907 6.185769 17 C 6.454868 8.095351 2.300780 7.744557 7.708688 18 C 5.732444 7.613926 1.376304 6.844107 7.037353 19 C 8.875094 11.091620 6.465483 1.159261 9.984220 20 C 6.211040 8.284321 2.455643 5.378070 7.506471 21 C 7.213214 9.245060 3.729033 4.819456 8.466501 22 C 7.956944 10.070619 4.867342 3.501111 9.165593 23 C 7.822227 10.031957 5.070939 2.586498 9.002249 24 C 6.908570 9.155119 4.228777 3.502167 8.105123 25 C 6.045208 8.245248 2.849412 4.821269 7.313382 26 C 3.632377 4.166416 4.412011 11.316105 4.266774 27 C 4.012313 4.538962 5.170778 11.532296 4.476991 28 C 4.977526 4.960441 6.513290 12.857301 5.135856 29 C 5.566552 5.072352 7.180493 13.915874 5.588300 30 C 5.295724 4.731800 6.659309 13.745452 5.415143 31 C 4.379648 4.266368 5.336993 12.507548 4.775108 32 H 2.094258 2.144530 6.876223 10.879735 1.077355 33 H 3.224550 2.146541 6.090054 12.472448 3.140075 34 H 3.485807 5.403756 1.970503 8.147482 4.730769 35 H 5.066325 5.870417 3.315024 10.915242 6.009329 36 H 7.341732 8.952978 3.340348 7.705041 8.574220 37 H 7.604103 9.498399 4.074770 5.620174 8.837525 38 H 8.823324 10.887715 5.825361 3.481972 9.999611 39 H 7.091621 9.350213 4.862269 3.484481 8.222425 40 H 5.509654 7.694724 2.492159 5.633037 6.771590 41 H 3.961276 4.908533 4.923701 10.758069 4.542990 42 H 6.478361 5.758539 8.249021 14.924083 6.354993 43 H 6.050906 5.203929 7.413687 14.634335 6.075003 44 H 3.282402 3.901272 3.764688 10.637433 4.106548 45 H 2.613196 4.194675 2.693770 8.933673 3.810656 46 H 5.622782 7.070267 2.925513 9.532144 6.709251 47 H 6.653952 7.842344 3.442658 10.483822 7.719860 48 H 5.885557 6.796035 4.133437 11.228574 6.765420 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436323 1.547783 0.000000 14 C 4.696378 2.529180 1.560432 0.000000 15 C 5.865366 3.896805 2.549784 1.529047 0.000000 16 C 5.366275 2.891891 2.504236 1.499542 2.477738 17 C 7.055579 4.643983 4.773109 3.903976 4.683660 18 C 6.702924 4.263238 4.239925 3.656832 4.326624 19 C 10.730889 8.838378 8.884824 8.882450 9.191999 20 C 7.543675 5.242793 5.251826 4.913123 5.438546 21 C 8.527009 6.306745 6.508835 6.130943 6.726412 22 C 9.481677 7.379040 7.568524 7.321345 7.830208 23 C 9.563742 7.550156 7.588016 7.508992 7.869156 24 C 8.700995 6.691015 6.545995 6.559001 6.807633 25 C 7.655332 5.490810 5.291772 5.200809 5.507437 26 C 3.285401 2.527529 1.516868 2.516051 3.004685 27 C 4.012970 3.634664 2.525448 3.555497 3.569365 28 C 4.594276 4.770253 3.793312 4.696532 4.573522 29 C 4.610231 5.105790 4.333938 5.072114 5.081782 30 C 3.982734 4.384468 3.832075 4.406081 4.702689 31 C 3.267994 3.082676 2.547076 3.133269 3.707956 32 H 3.122398 4.452602 5.121441 6.637236 7.566267 33 H 1.077265 2.825046 3.696285 4.708099 5.894016 34 H 4.693612 2.632543 1.919701 2.485205 3.015901 35 H 4.637690 2.754618 2.157689 1.089726 2.154199 36 H 7.921235 5.584569 5.822981 4.937063 5.689251 37 H 8.699876 6.482726 6.813219 6.306017 7.011204 38 H 10.306195 8.250345 8.534693 8.253752 8.806865 39 H 9.006899 7.137717 6.876237 7.026586 7.142762 40 H 7.115662 4.986982 4.558850 4.567104 4.734463 41 H 4.517777 3.892140 2.721474 3.781399 3.656756 42 H 5.433608 6.152780 5.413272 6.115519 6.038222 43 H 4.441311 5.042812 4.676275 5.094427 5.453783 44 H 2.642314 1.086435 2.182589 2.664605 4.135037 45 H 3.274047 1.087406 2.157156 2.844982 4.211324 46 H 6.178742 4.173371 2.770776 2.157402 1.088295 47 H 6.753102 4.686827 3.498804 2.163998 1.088418 48 H 5.816561 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716247 6.598631 5.684848 0.000000 20 C 3.586408 2.530904 1.466113 4.218810 0.000000 21 C 4.713989 3.015911 2.496426 3.708662 1.398727 22 C 5.964505 4.393014 3.763987 2.446815 2.417087 23 C 6.305804 5.195765 4.257616 1.427237 2.791574 24 C 5.520896 4.937785 3.753299 2.446975 2.417453 25 C 4.140232 3.760641 2.478907 3.709736 1.398107 26 C 3.835228 6.192170 5.724321 10.263400 6.737374 27 C 4.829023 7.189606 6.533421 10.541575 7.367427 28 C 6.072252 8.468133 7.877782 11.884955 8.743562 29 C 6.522445 8.910953 8.509081 12.905200 9.520552 30 C 5.828075 8.133097 7.910510 12.686972 9.048362 31 C 4.498948 6.780109 6.559997 11.430304 7.715595 32 H 7.055000 8.491531 7.722555 10.091716 8.026204 33 H 5.476286 7.188372 7.020940 11.444596 8.013690 34 H 2.477797 4.222200 3.211617 7.092536 3.809387 35 H 2.117408 4.259054 4.326420 9.774868 5.691086 36 H 3.478919 1.076091 2.207046 6.598472 2.933861 37 H 4.824926 2.719825 2.721747 4.570931 2.155495 38 H 6.851605 5.051564 4.634997 2.666802 3.396735 39 H 6.157433 5.875402 4.619373 2.667673 3.397083 40 H 3.755494 4.031178 2.676363 4.581130 2.144025 41 H 4.849688 7.105763 6.273070 9.809505 6.926053 42 H 7.579714 9.970718 9.581142 13.927794 10.589096 43 H 6.472939 8.681440 8.600562 13.558816 9.809222 44 H 3.045693 4.663170 4.600433 9.538693 5.745195 45 H 2.629423 3.927543 3.453232 7.856549 4.313495 46 H 2.745255 4.784256 4.142026 8.473467 5.015601 47 H 2.699369 4.527227 4.395816 9.380070 5.560173 48 H 3.427709 5.714050 5.375585 10.151010 6.475634 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782270 2.421044 1.397345 0.000000 25 C 2.408829 2.782291 2.404398 1.382375 0.000000 26 C 8.015925 9.055279 9.003814 7.891216 6.680163 27 C 8.708997 9.622379 9.375604 8.147218 7.054296 28 C 10.085931 11.003960 10.739465 9.492770 8.420463 29 C 10.820862 11.835744 11.699300 10.512279 9.362613 30 C 10.278503 11.387205 11.411156 10.322160 9.090516 31 C 8.922180 10.050163 10.129322 9.089864 7.830285 32 H 8.945984 9.509514 9.230355 8.339523 7.699690 33 H 8.979031 10.029842 10.218213 9.385222 8.257407 34 H 5.153474 6.031281 5.848694 4.709223 3.525502 35 H 6.801678 8.063666 8.378198 7.512115 6.140200 36 H 2.910882 4.235709 5.266987 5.287558 4.292797 37 H 1.080678 2.126282 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398984 3.862443 39 H 3.862538 3.399313 2.150517 1.080279 2.141602 40 H 3.385980 3.861933 3.384331 2.136880 1.079676 41 H 8.290073 9.091670 8.712553 7.427737 6.432342 42 H 11.895530 12.901785 12.739636 11.533207 10.403154 43 H 10.988178 12.147135 12.256038 11.217113 9.955608 44 H 6.706062 7.876865 8.209114 7.450246 6.202344 45 H 5.305830 6.352978 6.569266 5.800776 4.634815 46 H 6.365121 7.340218 7.213021 6.060460 4.840789 47 H 6.750572 7.895000 8.042833 7.080959 5.780501 48 H 7.781871 8.869205 8.853075 7.736165 6.466595 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385750 1.380329 32 H 5.149617 5.149227 5.730182 6.281017 6.275880 33 H 3.380927 4.288237 4.716009 4.429889 3.545420 34 H 3.182047 3.591198 4.972927 5.854772 5.615181 35 H 2.708617 3.937671 4.875911 4.948124 4.036925 36 H 7.235139 8.258243 9.529980 9.937621 9.111305 37 H 8.324026 9.154114 10.513267 11.133303 10.468595 38 H 10.034934 10.648871 12.031314 12.830936 12.334206 39 H 8.109370 8.183232 9.480697 10.594512 10.544381 40 H 5.853398 6.107284 7.455440 8.452894 8.277055 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396152 2.140283 1.079621 2.158442 43 H 3.400768 3.862819 3.371301 2.159251 1.079847 44 H 2.896234 4.194362 5.172798 5.233397 4.260444 45 H 3.444035 4.433392 5.669203 6.124977 5.452128 46 H 3.360001 3.612944 4.718057 5.485954 5.324529 47 H 3.996494 4.612447 5.524006 5.913597 5.448414 48 H 2.664218 3.039703 3.796367 4.215546 3.950410 31 32 33 34 35 31 C 0.000000 32 H 5.733477 0.000000 33 H 2.923011 4.152119 0.000000 34 H 4.416674 5.373882 5.236181 0.000000 35 H 2.802295 7.008356 4.401452 3.493622 0.000000 36 H 7.761637 9.337911 8.024387 5.258291 5.199079 37 H 9.094309 9.389749 9.049197 5.699799 6.827053 38 H 10.982695 10.326671 10.833274 7.060575 8.936081 39 H 9.384611 8.349496 9.759091 4.969995 8.039354 40 H 7.073563 7.171741 7.730622 2.701174 5.585696 41 H 3.358152 5.069549 4.986178 3.153181 4.414157 42 H 3.376682 6.966386 5.203466 6.903964 5.945640 43 H 2.129215 6.955959 3.776906 6.532769 4.528227 44 H 2.969390 5.152375 2.546132 3.532447 2.452458 45 H 4.131319 4.677436 3.708982 2.391548 3.254603 46 H 4.352973 7.437629 6.384549 2.558645 3.053945 47 H 4.501068 8.581885 6.690659 3.844832 2.509811 48 H 3.199776 7.601563 5.768435 3.657287 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266475 0.000000 38 H 4.687842 2.450182 0.000000 39 H 6.302277 4.943056 4.290438 0.000000 40 H 4.766395 4.285163 4.942096 2.466782 0.000000 41 H 8.179014 8.846200 10.141900 7.359668 5.433465 42 H 10.992792 12.211387 13.901729 11.576801 9.474450 43 H 9.606771 11.093503 13.060358 11.493205 9.188434 44 H 5.523689 6.714058 8.682955 7.989970 5.784039 45 H 4.824725 5.494457 7.202011 6.325262 4.279294 46 H 5.801809 6.805586 8.361152 6.284938 3.967224 47 H 5.430291 6.940054 8.820088 7.494108 5.126292 48 H 6.718565 8.073997 9.858511 7.989570 5.623331 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517984 0.000000 44 H 4.653856 6.242869 4.712691 0.000000 45 H 4.477377 7.181870 6.118686 1.767529 0.000000 46 H 3.373980 6.437827 6.188007 4.650858 4.329035 47 H 4.722751 6.817267 6.074885 4.768519 4.904861 48 H 3.317555 5.104878 4.705939 4.427623 4.775498 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390043 0.0703935 0.0657190 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4043566443 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3645114952 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000031 -0.000010 0.000015 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= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 620. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2257 1327. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 620. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2728 373. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000119 0.000004249 0.000001492 2 9 0.000002519 0.000003423 0.000001558 3 9 -0.000001649 -0.000001473 -0.000000871 4 8 -0.000000828 -0.000000942 -0.000000529 5 7 0.000003552 -0.000000758 0.000000171 6 7 0.000003385 -0.000002975 -0.000000410 7 7 0.000005784 -0.000002388 0.000000056 8 7 -0.000000988 0.000000761 0.000000138 9 7 -0.000003174 -0.000006350 -0.000002681 10 6 0.000005065 -0.000003394 -0.000000275 11 6 0.000005099 -0.000000699 0.000001025 12 6 0.000002526 0.000000577 0.000000580 13 6 0.000000398 0.000000763 0.000000198 14 6 -0.000000890 0.000002514 0.000000652 15 6 -0.000003009 0.000002734 0.000000380 16 6 -0.000001032 0.000002633 0.000000445 17 6 -0.000000299 0.000002905 0.000000884 18 6 -0.000001211 0.000001150 0.000000454 19 6 -0.000002952 -0.000005018 -0.000002252 20 6 -0.000001500 -0.000000422 -0.000000370 21 6 -0.000000934 -0.000000399 -0.000000349 22 6 -0.000001360 -0.000001890 -0.000000850 23 6 -0.000002475 -0.000003454 -0.000001628 24 6 -0.000002834 -0.000003648 -0.000001704 25 6 -0.000002495 -0.000002022 -0.000001113 26 6 0.000000085 0.000001037 0.000000241 27 6 -0.000000936 -0.000000319 -0.000000084 28 6 -0.000000636 -0.000000249 -0.000000183 29 6 0.000000085 0.000001357 0.000000473 30 6 0.000001286 0.000002456 0.000001295 31 6 0.000001506 0.000002201 0.000001093 32 1 0.000005178 -0.000005170 -0.000000831 33 1 0.000005482 0.000000702 0.000001235 34 1 -0.000000971 -0.000000943 -0.000000457 35 1 0.000000025 0.000003793 0.000001320 36 1 -0.000000079 0.000003484 0.000001070 37 1 -0.000000145 0.000000846 0.000000228 38 1 -0.000000978 -0.000001838 -0.000000847 39 1 -0.000003691 -0.000004814 -0.000002275 40 1 -0.000002870 -0.000002115 -0.000001267 41 1 -0.000001509 -0.000001566 -0.000000795 42 1 0.000000289 0.000001344 0.000000458 43 1 0.000002225 0.000003614 0.000001614 44 1 0.000003242 0.000001804 0.000001195 45 1 0.000002326 0.000000001 0.000000460 46 1 -0.000003822 0.000001485 -0.000000170 47 1 -0.000003794 0.000004039 0.000000708 48 1 -0.000003116 0.000002978 0.000000518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006350 RMS 0.000002238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000392 RMS 0.000000074 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= -2.00D-11 DEPred=-2.20D-11 R= 9.07D-01 Trust test= 9.07D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-8.26470379D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052720D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004060 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 -0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 -0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65389 -0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 -0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 -0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 -0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 -0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 -0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 -0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 -0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 -0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 -0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 -0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 -0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85595 0.00000 0.00000 0.00000 0.00000 1.85596 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12652 -0.00000 0.00000 0.00000 0.00000 2.12652 A5 2.23828 0.00000 0.00000 0.00000 0.00000 2.23828 A6 1.78433 0.00000 0.00000 0.00000 0.00000 1.78433 A7 1.78512 -0.00000 0.00000 -0.00000 -0.00000 1.78512 A8 1.95843 -0.00000 0.00000 -0.00000 -0.00000 1.95843 A9 2.01205 -0.00000 0.00000 -0.00000 -0.00000 2.01205 A10 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A11 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A12 1.92748 0.00000 0.00000 0.00000 0.00000 1.92748 A13 2.13866 -0.00000 0.00000 -0.00000 -0.00000 2.13866 A14 2.21698 -0.00000 0.00000 0.00000 0.00000 2.21698 A15 1.97194 0.00000 0.00000 0.00000 0.00000 1.97194 A16 1.87898 -0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.88470 -0.00000 0.00000 0.00000 0.00000 1.88470 A18 1.93174 -0.00000 0.00000 -0.00000 -0.00000 1.93174 A19 1.89592 -0.00000 0.00000 0.00000 0.00000 1.89592 A20 1.89888 0.00000 0.00000 -0.00000 -0.00000 1.89888 A21 1.91452 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.986725D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901841 8.101466 6.704198 2 9 0 -1.704625 11.027362 3.033246 3 9 0 2.317923 9.179445 -0.077773 4 8 0 1.178728 8.316904 4.486448 5 7 0 1.080397 11.284857 4.982751 6 7 0 2.362987 11.070279 5.339863 7 7 0 2.165373 13.019809 4.214708 8 7 0 -0.479052 7.325824 6.511559 9 7 0 3.573589 4.012774 12.031500 10 6 0 2.969501 12.137807 4.858358 11 6 0 0.983828 12.443672 4.310765 12 6 0 0.046625 10.313045 5.239232 13 6 0 0.063799 9.133620 4.237088 14 6 0 -1.256564 8.316970 4.394167 15 6 0 -1.258388 7.086942 3.485865 16 6 0 -1.425892 7.893476 5.822665 17 6 0 -2.170083 7.374652 8.070925 18 6 0 -0.876432 7.028210 7.795197 19 6 0 2.818876 4.523990 11.315293 20 6 0 0.069650 6.386335 8.713029 21 6 0 -0.205991 6.278590 10.080087 22 6 0 0.689041 5.667150 10.935963 23 6 0 1.889060 5.153217 10.434088 24 6 0 2.177858 5.258774 9.070994 25 6 0 1.273028 5.869935 8.223218 26 6 0 0.190197 9.631058 2.809689 27 6 0 1.219915 9.176783 1.992223 28 6 0 1.314259 9.633883 0.690920 29 6 0 0.417204 10.536739 0.151825 30 6 0 -0.612059 11.000288 0.959351 31 6 0 -0.703513 10.541400 2.257952 32 1 0 4.029053 12.287940 4.982871 33 1 0 0.047254 12.817220 3.931567 34 1 0 1.001547 7.861358 5.326691 35 1 0 -2.084779 8.971393 4.123435 36 1 0 -2.727156 7.231283 8.980368 37 1 0 -1.121330 6.686784 10.484314 38 1 0 0.469756 5.590334 11.990849 39 1 0 3.104871 4.860954 8.684487 40 1 0 1.490017 5.946591 7.168353 41 1 0 1.939323 8.473080 2.378993 42 1 0 0.526706 10.869007 -0.869541 43 1 0 -1.338841 11.711825 0.596621 44 1 0 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6.239964 9.476326 4.995083 5.949130 18 C 2.538591 6.273381 8.764438 4.102711 5.464255 19 C 8.172339 11.460725 12.317717 7.981818 9.425111 20 C 3.975781 7.546331 9.493913 4.777148 6.239560 21 C 4.689041 8.628714 10.861272 6.112363 7.259500 22 C 6.060376 9.844513 11.674410 6.989795 8.194665 23 C 6.749591 10.109036 11.264709 6.774062 8.244272 24 C 6.283786 9.208946 9.954457 5.600758 7.364227 25 C 4.971588 7.899448 8.997283 4.467662 6.313408 26 C 5.202648 2.364317 3.615052 2.348555 2.872230 27 C 6.351999 3.614043 2.343183 2.638607 3.661516 28 C 7.502220 4.067178 1.343407 4.019805 4.604369 29 C 7.738230 3.611850 2.346847 4.929152 4.933290 30 C 6.830046 2.344242 3.602206 4.779945 4.374144 31 C 5.527660 1.356269 4.054578 3.668433 3.340598 32 H 8.278093 6.185884 6.180682 4.913239 3.114602 33 H 6.214739 2.660762 5.870617 4.673432 2.126148 34 H 4.146278 4.754665 5.716505 0.972072 3.441636 35 H 2.843360 2.357974 6.089106 3.348225 4.013587 36 H 2.443089 7.129099 10.549790 6.052258 6.849078 37 H 4.411442 8.642874 11.384177 6.627364 7.500472 38 H 6.754415 10.701769 12.725921 8.015789 9.050631 39 H 7.106550 9.648439 9.800299 5.768636 7.685563 40 H 4.913994 7.288284 7.977664 3.592757 5.782883 41 H 6.502489 4.497862 2.584180 2.245943 3.927264 42 H 8.762177 4.498407 2.586498 5.968666 5.893117 43 H 7.264995 2.557231 4.498852 5.744074 5.027241 44 H 3.697176 2.322661 6.407236 3.345404 2.051715 45 H 3.622461 3.890767 6.706720 2.571387 2.056594 46 H 4.225117 4.805213 5.411461 2.564166 5.211198 47 H 3.539541 4.577295 6.402700 3.901769 5.932278 48 H 4.648267 3.725632 4.679558 3.268537 5.181230 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844688 6.685056 0.000000 9 N 9.800609 12.008829 7.607230 0.000000 10 C 1.318834 1.356036 6.146607 10.855185 0.000000 11 C 2.201665 1.318032 5.759851 11.721632 2.082381 12 C 2.439070 3.586825 3.289171 9.913011 3.466703 13 C 3.202035 4.418097 2.955678 9.964664 4.225426 14 C 4.645019 5.818811 2.463787 10.009263 5.716109 15 C 5.693737 6.888561 3.133569 10.287195 6.728301 16 C 4.967976 6.462353 1.301273 8.865906 6.185768 17 C 6.454849 8.095331 2.300780 7.744556 7.708668 18 C 5.732436 7.613918 1.376304 6.844106 7.037344 19 C 8.875105 11.091632 6.465482 1.159261 9.984233 20 C 6.211036 8.284318 2.455643 5.378069 7.506468 21 C 7.213158 9.245003 3.729028 4.819456 8.466442 22 C 7.956898 10.070572 4.867339 3.501111 9.165543 23 C 7.822235 10.031964 5.070938 2.586498 9.002256 24 C 6.908633 9.155181 4.228780 3.502167 8.105190 25 C 6.045272 8.245309 2.849417 4.821269 7.313448 26 C 3.632376 4.166417 4.412011 11.316106 4.266775 27 C 4.012311 4.538962 5.170778 11.532296 4.476991 28 C 4.977523 4.960441 6.513289 12.857301 5.135855 29 C 5.566550 5.072352 7.180492 13.915874 5.588301 30 C 5.295723 4.731802 6.659308 13.745453 5.415144 31 C 4.379647 4.266370 5.336991 12.507549 4.775109 32 H 2.094259 2.144530 6.876227 10.879752 1.077355 33 H 3.224549 2.146541 6.090056 12.472458 3.140075 34 H 3.485809 5.403759 1.970504 8.147482 4.730771 35 H 5.066324 5.870417 3.315025 10.915242 6.009330 36 H 7.341711 8.952954 3.340348 7.705036 8.574197 37 H 7.604003 9.498293 4.074760 5.620175 8.837417 38 H 8.823250 10.887634 5.825356 3.481972 9.999528 39 H 7.091729 9.350321 4.862274 3.484480 8.222541 40 H 5.509776 7.694839 2.492167 5.633037 6.771715 41 H 3.961274 4.908533 4.923702 10.758069 4.542989 42 H 6.478359 5.758539 8.249021 14.924084 6.354993 43 H 6.050905 5.203931 7.413685 14.634336 6.075005 44 H 3.282402 3.901272 3.764691 10.637442 4.106548 45 H 2.613198 4.194676 2.693774 8.933683 3.810657 46 H 5.622786 7.070273 2.925508 9.532135 6.709256 47 H 6.653953 7.842346 3.442655 10.483815 7.719863 48 H 5.885557 6.796038 4.133433 11.228567 6.765422 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436325 1.547783 0.000000 14 C 4.696380 2.529181 1.560433 0.000000 15 C 5.865369 3.896806 2.549785 1.529047 0.000000 16 C 5.366273 2.891888 2.504235 1.499542 2.477738 17 C 7.055560 4.643968 4.773102 3.903976 4.683667 18 C 6.702915 4.263231 4.239921 3.656831 4.326625 19 C 10.730898 8.838385 8.884825 8.882449 9.191993 20 C 7.543671 5.242790 5.251824 4.913122 5.438545 21 C 8.526956 6.306705 6.508811 6.130937 6.726421 22 C 9.481635 7.379010 7.568505 7.321340 7.830214 23 C 9.563747 7.550161 7.588016 7.508991 7.869150 24 C 8.701049 6.691055 6.546016 6.559005 6.807618 25 C 7.655386 5.490853 5.291796 5.200813 5.507421 26 C 3.285404 2.527528 1.516868 2.516051 3.004686 27 C 4.012971 3.634662 2.525448 3.555498 3.569369 28 C 4.594277 4.770251 3.793312 4.696533 4.573526 29 C 4.610233 5.105789 4.333937 5.072113 5.081784 30 C 3.982737 4.384466 3.832074 4.406079 4.702689 31 C 3.267997 3.082674 2.547075 3.133267 3.707955 32 H 3.122398 4.452602 5.121442 6.637238 7.566270 33 H 1.077265 2.825045 3.696285 4.708098 5.894017 34 H 4.693615 2.632545 1.919702 2.485207 3.015903 35 H 4.637690 2.754618 2.157689 1.089726 2.154199 36 H 7.921212 5.584552 5.822974 4.937064 5.689260 37 H 8.699779 6.482652 6.813176 6.306004 7.011220 38 H 10.306124 8.250295 8.534664 8.253745 8.806876 39 H 9.006991 7.137784 6.876274 7.026594 7.142739 40 H 7.115765 4.987065 4.558900 4.567113 4.734432 41 H 4.517778 3.892139 2.721474 3.781401 3.656761 42 H 5.433609 6.152778 5.413272 6.115519 6.038224 43 H 4.441313 5.042810 4.676274 5.094424 5.453783 44 H 2.642313 1.086435 2.182589 2.664605 4.135036 45 H 3.274046 1.087406 2.157157 2.844983 4.211324 46 H 6.178747 4.173373 2.770778 2.157403 1.088295 47 H 6.753105 4.686828 3.498805 2.163998 1.088418 48 H 5.816564 4.236165 2.804844 2.165266 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598629 5.684847 0.000000 20 C 3.586408 2.530903 1.466113 4.218809 0.000000 21 C 4.713986 3.015915 2.496426 3.708662 1.398726 22 C 5.964502 4.393016 3.763986 2.446815 2.417087 23 C 6.305803 5.195763 4.257615 1.427237 2.791573 24 C 5.520898 4.937780 3.753298 2.446975 2.417452 25 C 4.140235 3.760636 2.478907 3.709736 1.398107 26 C 3.835226 6.192164 5.724317 10.263400 6.737372 27 C 4.829023 7.189603 6.533418 10.541575 7.367425 28 C 6.072252 8.468131 7.877780 11.884956 8.743560 29 C 6.522443 8.910948 8.509078 12.905200 9.520549 30 C 5.828072 8.133090 7.910505 12.686972 9.048359 31 C 4.498945 6.780101 6.559991 11.430304 7.715592 32 H 7.054998 8.491512 7.722547 10.091730 8.026200 33 H 5.476282 7.188353 7.020931 11.444604 8.013685 34 H 2.477799 4.222197 3.211614 7.092536 3.809385 35 H 2.117408 4.259053 4.326419 9.774867 5.691086 36 H 3.478919 1.076091 2.207045 6.598468 2.933859 37 H 4.824918 2.719833 2.721745 4.570932 2.155494 38 H 6.851601 5.051568 4.634997 2.666802 3.396735 39 H 6.157437 5.875396 4.619373 2.667673 3.397083 40 H 3.755498 4.031169 2.676362 4.581131 2.144024 41 H 4.849690 7.105762 6.273069 9.809505 6.926052 42 H 7.579713 9.970714 9.581139 13.927795 10.589093 43 H 6.472936 8.681431 8.600557 13.558816 9.809218 44 H 3.045690 4.663154 4.600427 9.538701 5.745194 45 H 2.629420 3.927523 3.453223 7.856558 4.313492 46 H 2.745256 4.784264 4.142028 8.473459 5.015600 47 H 2.699372 4.527242 4.395821 9.380064 5.560175 48 H 3.427709 5.714056 5.375586 10.151003 6.475632 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015903 9.055260 9.003813 7.891236 6.680184 27 C 8.708977 9.622362 9.375603 8.147237 7.054316 28 C 10.085911 11.003943 10.739464 9.492788 8.420482 29 C 10.820841 11.835726 11.699299 10.512297 9.362632 30 C 10.278480 11.387185 11.411156 10.322179 9.090535 31 C 8.922156 10.050143 10.129321 9.089883 7.830306 32 H 8.945921 9.509461 9.230364 8.339596 7.699760 33 H 8.978982 10.029803 10.218217 9.385270 8.257454 34 H 5.153453 6.031264 5.848693 4.709242 3.525526 35 H 6.801671 8.063661 8.378198 7.512120 6.140206 36 H 2.910889 4.235713 5.266983 5.287548 4.292787 37 H 1.080678 2.126283 3.378875 3.862813 3.393044 38 H 2.140407 1.080172 2.151511 3.398985 3.862443 39 H 3.862539 3.399314 2.150516 1.080279 2.141602 40 H 3.385980 3.861934 3.384332 2.136881 1.079676 41 H 8.290055 9.091654 8.712553 7.427755 6.432362 42 H 11.895509 12.901767 12.739635 11.533225 10.403172 43 H 10.988153 12.147114 12.256037 11.217132 9.955627 44 H 6.706026 7.876838 8.209119 7.450284 6.202383 45 H 5.305784 6.352944 6.569272 5.800822 4.634866 46 H 6.365132 7.340224 7.213014 6.060440 4.840768 47 H 6.750594 7.895017 8.042828 7.080934 5.780475 48 H 7.781876 8.869208 8.853070 7.736152 6.466581 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385749 1.380328 32 H 5.149618 5.149226 5.730181 6.281017 6.275881 33 H 3.380928 4.288236 4.716007 4.429888 3.545420 34 H 3.182047 3.591198 4.972927 5.854772 5.615181 35 H 2.708617 3.937671 4.875911 4.948122 4.036923 36 H 7.235133 8.258240 9.529977 9.937616 9.111297 37 H 8.323985 9.154078 10.513232 11.133264 10.468552 38 H 10.034904 10.648844 12.031287 12.830907 12.334174 39 H 8.109406 8.183266 9.480731 10.594546 10.544416 40 H 5.853442 6.107326 7.455478 8.452932 8.277094 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896232 4.194360 5.172795 5.233393 4.260440 45 H 3.444035 4.433392 5.669203 6.124976 5.452126 46 H 3.360004 3.612950 4.718063 5.485958 5.324531 47 H 3.996495 4.612451 5.524010 5.913598 5.448412 48 H 2.664219 3.039706 3.796371 4.215547 3.950410 31 32 33 34 35 31 C 0.000000 32 H 5.733478 0.000000 33 H 2.923011 4.152120 0.000000 34 H 4.416674 5.373884 5.236183 0.000000 35 H 2.802293 7.008357 4.401450 3.493624 0.000000 36 H 7.761628 9.337887 8.024365 5.258287 5.199079 37 H 9.094265 9.389636 9.049106 5.699764 6.827038 38 H 10.982663 10.326581 10.833208 7.060549 8.936073 39 H 9.384647 8.349623 9.759172 4.970029 8.039364 40 H 7.073604 7.171872 7.730711 2.701233 5.585707 41 H 3.358152 5.069548 4.986177 3.153181 4.414158 42 H 3.376682 6.966386 5.203465 6.903964 5.945638 43 H 2.129215 6.955961 3.776907 6.532769 4.528224 44 H 2.969386 5.152375 2.546129 3.532449 2.452457 45 H 4.131317 4.677437 3.708980 2.391552 3.254602 46 H 4.352974 7.437635 6.384552 2.558647 3.053945 47 H 4.501066 8.581888 6.690658 3.844834 2.509811 48 H 3.199776 7.601564 5.768435 3.657286 2.478300 36 37 38 39 40 36 H 0.000000 37 H 2.266497 0.000000 38 H 4.687851 2.450184 0.000000 39 H 6.302265 4.943056 4.290438 0.000000 40 H 4.766380 4.285162 4.942096 2.466784 0.000000 41 H 8.179012 8.846167 10.141875 7.359702 5.433507 42 H 10.992787 12.211349 13.901700 11.576834 9.474487 43 H 9.606763 11.093458 13.060325 11.493241 9.188472 44 H 5.523672 6.713987 8.682910 7.990030 5.784111 45 H 4.824703 5.494372 7.201957 6.325336 4.279389 46 H 5.801817 6.805604 8.361164 6.284908 3.967182 47 H 5.430307 6.940092 8.820116 7.494069 5.126240 48 H 6.718573 8.074008 9.858518 7.989550 5.623306 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653854 6.242865 4.712687 0.000000 45 H 4.477378 7.181869 6.118684 1.767529 0.000000 46 H 3.373988 6.437831 6.188008 4.650859 4.329037 47 H 4.722757 6.817268 6.074882 4.768518 4.904861 48 H 3.317559 5.104880 4.705938 4.427621 4.775498 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390044 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4045598935 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3647147449 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000040 0.000011 -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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3106. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2243 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3106. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2728 373. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000034 0.000004364 0.000001527 2 9 0.000002309 0.000003632 0.000001673 3 9 -0.000001834 -0.000001398 -0.000000761 4 8 -0.000000685 -0.000000993 -0.000000393 5 7 0.000003791 -0.000001059 0.000000457 6 7 0.000003719 -0.000002826 -0.000000221 7 7 0.000005851 -0.000002245 0.000000460 8 7 -0.000001295 0.000001035 -0.000000067 9 7 -0.000003352 -0.000006260 -0.000002789 10 6 0.000004750 -0.000003725 -0.000000499 11 6 0.000005005 -0.000000733 0.000000363 12 6 0.000002452 0.000000408 0.000000619 13 6 0.000000089 0.000000685 0.000000335 14 6 -0.000000689 0.000002608 0.000000767 15 6 -0.000003052 0.000002835 0.000000433 16 6 -0.000000536 0.000002246 0.000000907 17 6 -0.000000514 0.000002949 0.000000936 18 6 -0.000000927 0.000001150 0.000000109 19 6 -0.000002767 -0.000005072 -0.000002217 20 6 -0.000001431 -0.000000487 -0.000000441 21 6 -0.000000977 -0.000000409 -0.000000221 22 6 -0.000001485 -0.000001900 -0.000000955 23 6 -0.000002340 -0.000003529 -0.000001585 24 6 -0.000002969 -0.000003490 -0.000001747 25 6 -0.000002371 -0.000002090 -0.000001175 26 6 0.000000477 0.000000752 0.000000433 27 6 -0.000000621 -0.000000454 -0.000000355 28 6 -0.000000842 -0.000000119 -0.000000216 29 6 0.000000481 0.000001136 0.000000450 30 6 0.000001370 0.000002540 0.000000984 31 6 0.000001184 0.000002373 0.000000936 32 1 0.000005137 -0.000005171 -0.000000841 33 1 0.000005346 0.000000921 0.000001236 34 1 -0.000001055 -0.000000903 -0.000000529 35 1 -0.000000039 0.000003789 0.000001281 36 1 -0.000000167 0.000003484 0.000001228 37 1 -0.000000198 0.000000771 0.000000256 38 1 -0.000001036 -0.000001860 -0.000000783 39 1 -0.000003653 -0.000004776 -0.000002297 40 1 -0.000002839 -0.000002077 -0.000001197 41 1 -0.000001630 -0.000001455 -0.000000800 42 1 0.000000261 0.000001329 0.000000535 43 1 0.000002162 0.000003650 0.000001631 44 1 0.000003135 0.000001871 0.000001203 45 1 0.000002432 -0.000000014 0.000000383 46 1 -0.000003791 0.000001517 -0.000000160 47 1 -0.000003742 0.000004074 0.000000714 48 1 -0.000003082 0.000002923 0.000000393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006260 RMS 0.000002236 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 0.000000059 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= 6.37D-12 DEPred=-2.99D-11 R=-2.13D-01 Trust test=-2.13D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-4.14944798D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052724D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002375 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 -0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 -0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65389 R6 1.83695 -0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 -0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 -0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 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2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 -0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 -0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 -0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 -0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85596 -0.00000 0.00000 -0.00000 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-0.01043 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D103 -0.00195 -0.00000 0.00000 0.00000 0.00000 -0.00195 D104 3.13706 0.00000 0.00000 0.00000 0.00000 3.13706 D105 0.02911 0.00000 0.00000 0.00000 0.00000 0.02911 D106 -3.13400 -0.00000 0.00000 0.00000 0.00000 -3.13400 D107 -3.11849 0.00000 0.00000 0.00000 0.00000 -3.11849 D108 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D109 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D110 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D111 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D112 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D113 -3.13831 -0.00000 0.00000 -0.00000 -0.00000 -3.13831 D114 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00169 D115 0.00455 -0.00000 0.00000 -0.00000 -0.00000 0.00455 D116 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D117 -0.00481 0.00000 0.00000 0.00000 0.00000 -0.00481 D118 3.13355 0.00000 0.00000 0.00000 0.00000 3.13356 D119 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12212 -0.00000 0.00000 -0.00000 -0.00000 3.12212 D122 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D123 -0.01631 -0.00000 0.00000 -0.00000 -0.00000 -0.01631 D124 -3.13658 0.00000 0.00000 0.00000 0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.219473D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901842 8.101475 6.704206 2 9 0 -1.704624 11.027369 3.033242 3 9 0 2.317914 9.179428 -0.077775 4 8 0 1.178725 8.316909 4.486451 5 7 0 1.080403 11.284859 4.982748 6 7 0 2.362989 11.070280 5.339873 7 7 0 2.165390 13.019799 4.214696 8 7 0 -0.479054 7.325832 6.511564 9 7 0 3.573593 4.012771 12.031493 10 6 0 2.969511 12.137802 4.858361 11 6 0 0.983843 12.443667 4.310749 12 6 0 0.046626 10.313053 5.239230 13 6 0 0.063797 9.133625 4.237089 14 6 0 -1.256567 8.316978 4.394172 15 6 0 -1.258394 7.086947 3.485873 16 6 0 -1.425894 7.893485 5.822671 17 6 0 -2.170085 7.374657 8.070931 18 6 0 -0.876433 7.028214 7.795202 19 6 0 2.818880 4.523988 11.315288 20 6 0 0.069649 6.386336 8.713031 21 6 0 -0.206010 6.278549 10.080082 22 6 0 0.689023 5.667107 10.935955 23 6 0 1.889062 5.153216 10.434086 24 6 0 2.177878 5.258814 9.070999 25 6 0 1.273046 5.869976 8.223225 26 6 0 0.190194 9.631058 2.809688 27 6 0 1.219910 9.176777 1.992222 28 6 0 1.314253 9.633871 0.690918 29 6 0 0.417200 10.536727 0.151820 30 6 0 -0.612061 11.000282 0.959346 31 6 0 -0.703515 10.541400 2.257949 32 1 0 4.029062 12.287932 4.982880 33 1 0 0.047273 12.817216 3.931542 34 1 0 1.001542 7.861363 5.326694 35 1 0 -2.084782 8.971400 4.123441 36 1 0 -2.727157 7.231288 8.980374 37 1 0 -1.121365 6.686708 10.484307 38 1 0 0.469723 5.590258 11.990836 39 1 0 3.104906 4.861026 8.684495 40 1 0 1.490049 5.946663 7.168365 41 1 0 1.939316 8.473074 2.378995 42 1 0 0.526702 10.868992 -0.869548 43 1 0 -1.338841 11.711820 0.596613 44 1 0 -0.907931 10.830804 5.206122 45 1 0 0.197122 9.919353 6.241629 46 1 0 -0.406016 6.452284 3.720479 47 1 0 -2.172332 6.512840 3.626482 48 1 0 -1.194034 7.384741 2.440866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844601 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649287 4.215698 4.782661 0.000000 5 N 5.381043 3.409289 5.619000 3.010765 0.000000 6 N 6.196261 4.676309 5.738315 3.116386 1.348558 7 N 7.487617 4.510280 5.761686 4.812955 2.185662 8 N 2.551202 5.225143 7.394473 2.798491 4.521402 9 N 9.328920 12.571105 13.225182 9.010475 10.429961 10 C 7.360153 5.139227 5.791544 4.236089 2.076466 11 C 6.299350 3.296328 5.629755 4.135092 1.343035 12 C 3.966194 2.905772 5.891893 2.415143 1.441834 13 C 3.993371 2.857066 4.868387 1.404376 2.493452 14 C 2.844226 3.065796 5.789564 2.437040 3.823110 15 C 3.753379 3.991355 5.465166 2.907491 5.033196 16 C 1.731700 4.204739 7.105280 2.957839 4.299815 17 C 1.712212 6.239973 9.476325 4.995083 5.949137 18 C 2.538591 6.273389 8.764436 4.102712 5.464260 19 C 8.172340 11.460730 12.317709 7.981815 9.425113 20 C 3.975781 7.546339 9.493909 4.777148 6.239564 21 C 4.689042 8.628737 10.861278 6.112374 7.259533 22 C 6.060377 9.844533 11.674413 6.989804 8.194693 23 C 6.749593 10.109043 11.264702 6.774061 8.244275 24 C 6.283787 9.208939 9.954440 5.600744 7.364202 25 C 4.971589 7.899440 8.997267 4.467646 6.313380 26 C 5.202651 2.364318 3.615052 2.348555 2.872232 27 C 6.352000 3.614044 2.343183 2.638607 3.661518 28 C 7.502221 4.067178 1.343407 4.019804 4.604373 29 C 7.738233 3.611850 2.346847 4.929152 4.933295 30 C 6.830051 2.344243 3.602206 4.779945 4.374149 31 C 5.527665 1.356269 4.054578 3.668434 3.340602 32 H 8.278092 6.185893 6.180700 4.913236 3.114602 33 H 6.214753 2.660759 5.870599 4.673422 2.126149 34 H 4.146276 4.754666 5.716503 0.972072 3.441633 35 H 2.843362 2.357978 6.089106 3.348225 4.013589 36 H 2.443088 7.129108 10.549789 6.052258 6.849085 37 H 4.411443 8.642910 11.384193 6.627386 7.500529 38 H 6.754415 10.701797 12.725931 8.015803 9.050675 39 H 7.106552 9.648421 9.800271 5.768611 7.685517 40 H 4.913997 7.288262 7.977636 3.592723 5.782826 41 H 6.502488 4.497863 2.584180 2.245943 3.927264 42 H 8.762180 4.498407 2.586498 5.968666 5.893122 43 H 7.265001 2.557231 4.498852 5.744075 5.027247 44 H 3.697184 2.322663 6.407237 3.345404 2.051715 45 H 3.622462 3.890769 6.706721 2.571385 2.056593 46 H 4.225116 4.805214 5.411455 2.564165 5.211195 47 H 3.539538 4.577298 6.402696 3.901768 5.932277 48 H 4.648267 3.725634 4.679555 3.268538 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844684 6.685054 0.000000 9 N 9.800602 12.008827 7.607230 0.000000 10 C 1.318834 1.356036 6.146603 10.855177 0.000000 11 C 2.201666 1.318032 5.759852 11.721635 2.082381 12 C 2.439070 3.586825 3.289173 9.913016 3.466702 13 C 3.202038 4.418093 2.955679 9.964665 4.225426 14 C 4.645020 5.818809 2.463787 10.009262 5.716109 15 C 5.693739 6.888557 3.133567 10.287190 6.728300 16 C 4.967973 6.462353 1.301272 8.865906 6.185766 17 C 6.454848 8.095340 2.300780 7.744557 7.708670 18 C 5.732434 7.613922 1.376304 6.844107 7.037344 19 C 8.875098 11.091630 6.465482 1.159261 9.984225 20 C 6.211034 8.284321 2.455643 5.378070 7.506466 21 C 7.213185 9.245040 3.729032 4.819456 8.466472 22 C 7.956920 10.070604 4.867341 3.501111 9.165569 23 C 7.822229 10.031964 5.070938 2.586498 9.002251 24 C 6.908597 9.155147 4.228777 3.502167 8.105151 25 C 6.045235 8.245275 2.849413 4.821269 7.313408 26 C 3.632387 4.166415 4.412011 11.316105 4.266781 27 C 4.012324 4.538958 5.170777 11.532292 4.476999 28 C 4.977539 4.960439 6.513288 12.857295 5.135866 29 C 5.566567 5.072355 7.180492 13.915871 5.588314 30 C 5.295738 4.731806 6.659310 13.745453 5.415157 31 C 4.379659 4.266373 5.336994 12.507551 4.775119 32 H 2.094258 2.144530 6.876221 10.879738 1.077355 33 H 3.224550 2.146541 6.090060 12.472466 3.140075 34 H 3.485808 5.403753 1.970502 8.147481 4.730767 35 H 5.066327 5.870420 3.315025 10.915242 6.009332 36 H 7.341710 8.952964 3.340348 7.705040 8.574199 37 H 7.604054 9.498359 4.074767 5.620174 8.837475 38 H 8.823288 10.887687 5.825360 3.481972 9.999573 39 H 7.091670 9.350260 4.862270 3.484481 8.222475 40 H 5.509707 7.694772 2.492161 5.633037 6.771641 41 H 3.961285 4.908526 4.923699 10.758062 4.542993 42 H 6.478377 5.758542 8.249020 14.924080 6.355008 43 H 6.050920 5.203938 7.413688 14.634338 6.075018 44 H 3.282401 3.901273 3.764696 10.637449 4.106548 45 H 2.613193 4.194676 2.693776 8.933689 3.810654 46 H 5.622786 7.070265 2.925505 9.532128 6.709252 47 H 6.653954 7.842344 3.442651 10.483808 7.719862 48 H 5.885563 6.796035 4.133431 11.228562 6.765425 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436319 1.547783 0.000000 14 C 4.696378 2.529180 1.560432 0.000000 15 C 5.865364 3.896805 2.549785 1.529047 0.000000 16 C 5.366274 2.891889 2.504235 1.499542 2.477738 17 C 7.055572 4.643975 4.773105 3.903977 4.683664 18 C 6.702923 4.263238 4.239924 3.656832 4.326622 19 C 10.730902 8.838390 8.884826 8.882448 9.191988 20 C 7.543679 5.242797 5.251827 4.913122 5.438541 21 C 8.526995 6.306734 6.508827 6.130941 6.726411 22 C 9.481669 7.379035 7.568518 7.321343 7.830204 23 C 9.563752 7.550166 7.588018 7.508990 7.869145 24 C 8.701023 6.691040 6.546005 6.559000 6.807618 25 C 7.655359 5.490834 5.291783 5.200808 5.507423 26 C 3.285397 2.527529 1.516868 2.516051 3.004685 27 C 4.012962 3.634664 2.525448 3.555497 3.569366 28 C 4.594268 4.770253 3.793312 4.696533 4.573523 29 C 4.610227 5.105791 4.333938 5.072114 5.081782 30 C 3.982734 4.384469 3.832075 4.406080 4.702689 31 C 3.267994 3.082676 2.547076 3.133268 3.707955 32 H 3.122399 4.452602 5.121444 6.637238 7.566271 33 H 1.077265 2.825046 3.696279 4.708096 5.894011 34 H 4.693609 2.632546 1.919702 2.485204 3.015900 35 H 4.637691 2.754617 2.157689 1.089726 2.154199 36 H 7.921226 5.584559 5.822977 4.937064 5.689256 37 H 8.699845 6.482701 6.813203 6.306013 7.011208 38 H 10.306176 8.250332 8.534683 8.253749 8.806864 39 H 9.006942 7.137753 6.876253 7.026586 7.142742 40 H 7.115707 4.987023 4.558871 4.567105 4.734441 41 H 4.517767 3.892140 2.721474 3.781399 3.656757 42 H 5.433604 6.152781 5.413272 6.115519 6.038221 43 H 4.441313 5.042813 4.676275 5.094426 5.453782 44 H 2.642316 1.086435 2.182589 2.664607 4.135038 45 H 3.274048 1.087406 2.157156 2.844981 4.211322 46 H 6.178738 4.173371 2.770776 2.157402 1.088295 47 H 6.753101 4.686827 3.498804 2.163998 1.088418 48 H 5.816558 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598631 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218810 0.000000 21 C 4.713988 3.015913 2.496426 3.708662 1.398727 22 C 5.964504 4.393016 3.763987 2.446815 2.417087 23 C 6.305803 5.195765 4.257616 1.427237 2.791573 24 C 5.520896 4.937783 3.753298 2.446975 2.417453 25 C 4.140233 3.760639 2.478907 3.709736 1.398107 26 C 3.835227 6.192167 5.724320 10.263400 6.737374 27 C 4.829022 7.189603 6.533418 10.541570 7.367424 28 C 6.072252 8.468131 7.877779 11.884950 8.743559 29 C 6.522444 8.910951 8.509080 12.905197 9.520550 30 C 5.828074 8.133095 7.910509 12.686973 9.048362 31 C 4.498948 6.780107 6.559996 11.430306 7.715596 32 H 7.054995 8.491510 7.722543 10.091717 8.026195 33 H 5.476287 7.188370 7.020944 11.444612 8.013698 34 H 2.477796 4.222196 3.211614 7.092535 3.809384 35 H 2.117408 4.259054 4.326420 9.774868 5.691086 36 H 3.478919 1.076091 2.207046 6.598472 2.933861 37 H 4.824925 2.719829 2.721746 4.570932 2.155494 38 H 6.851604 5.051566 4.634997 2.666802 3.396735 39 H 6.157434 5.875400 4.619373 2.667673 3.397083 40 H 3.755494 4.031175 2.676363 4.581131 2.144025 41 H 4.849688 7.105760 6.273067 9.809498 6.926048 42 H 7.579714 9.970716 9.581140 13.927791 10.589094 43 H 6.472939 8.681438 8.600562 13.558818 9.809223 44 H 3.045695 4.663165 4.600437 9.538708 5.745204 45 H 2.629419 3.927530 3.453230 7.856564 4.313500 46 H 2.745255 4.784259 4.142023 8.473452 5.015593 47 H 2.699370 4.527235 4.395815 9.380057 5.560167 48 H 3.427709 5.714053 5.375584 10.150998 6.475628 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782291 2.404398 1.382375 0.000000 26 C 8.015917 9.055272 9.003814 7.891224 6.680171 27 C 8.708987 9.622369 9.375600 8.147221 7.054300 28 C 10.085921 11.003950 10.739460 9.492772 8.420466 29 C 10.820854 11.835737 11.699298 10.512283 9.362618 30 C 10.278496 11.387200 11.411157 10.322167 9.090523 31 C 8.922174 10.050159 10.129324 9.089873 7.830295 32 H 8.945949 9.509484 9.230353 8.339550 7.699715 33 H 8.979024 10.029841 10.218227 9.385251 8.257434 34 H 5.153464 6.031272 5.848693 4.709230 3.525511 35 H 6.801677 8.063665 8.378198 7.512116 6.140201 36 H 2.910886 4.235711 5.266986 5.287555 4.292793 37 H 1.080678 2.126282 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150517 1.080279 2.141602 40 H 3.385980 3.861933 3.384331 2.136880 1.079676 41 H 8.290062 9.091659 8.712547 7.427738 6.432345 42 H 11.895521 12.901777 12.739633 11.533210 10.403158 43 H 10.988172 12.147130 12.256040 11.217121 9.955616 44 H 6.706058 7.876866 8.209128 7.450272 6.202369 45 H 5.305817 6.352973 6.569279 5.800806 4.634845 46 H 6.365119 7.340212 7.213007 6.060440 4.840770 47 H 6.750576 7.895000 8.042821 7.080937 5.780480 48 H 7.781869 8.869201 8.853065 7.736150 6.466582 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385750 1.380329 32 H 5.149626 5.149238 5.730198 6.281036 6.275898 33 H 3.380915 4.288220 4.715990 4.429873 3.545408 34 H 3.182047 3.591197 4.972926 5.854771 5.615181 35 H 2.708618 3.937672 4.875912 4.948124 4.036925 36 H 7.235136 8.258240 9.529978 9.937619 9.111303 37 H 8.324011 9.154098 10.513252 11.133289 10.468582 38 H 10.034923 10.648858 12.031300 12.830924 12.334196 39 H 8.109383 8.183241 9.480705 10.594521 10.544394 40 H 5.853414 6.107297 7.455450 8.452905 8.277069 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400768 3.862819 3.371301 2.159251 1.079847 44 H 2.896232 4.194361 5.172796 5.233395 4.260442 45 H 3.444035 4.433393 5.669204 6.124978 5.452128 46 H 3.360002 3.612945 4.718058 5.485954 5.324529 47 H 3.996494 4.612448 5.524007 5.913596 5.448413 48 H 2.664218 3.039704 3.796368 4.215545 3.950409 31 32 33 34 35 31 C 0.000000 32 H 5.733490 0.000000 33 H 2.923001 4.152120 0.000000 34 H 4.416674 5.373881 5.236177 0.000000 35 H 2.802295 7.008360 4.401452 3.493622 0.000000 36 H 7.761634 9.337885 8.024385 5.258286 5.199080 37 H 9.094296 9.389691 9.049175 5.699783 6.827050 38 H 10.982686 10.326624 10.833264 7.060562 8.936080 39 H 9.384626 8.349548 9.759131 4.970009 8.039356 40 H 7.073579 7.171794 7.730662 2.701198 5.585698 41 H 3.358152 5.069557 4.986161 3.153179 4.414158 42 H 3.376682 6.966407 5.203450 6.903963 5.945640 43 H 2.129215 6.955978 3.776898 6.532769 4.528227 44 H 2.969388 5.152375 2.546135 3.532450 2.452459 45 H 4.131319 4.677433 3.708985 2.391552 3.254600 46 H 4.352973 7.437632 6.384542 2.558643 3.053945 47 H 4.501067 8.581888 6.690655 3.844830 2.509811 48 H 3.199775 7.601569 5.768426 3.657285 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266484 0.000000 38 H 4.687847 2.450182 0.000000 39 H 6.302273 4.943056 4.290438 0.000000 40 H 4.766390 4.285163 4.942096 2.466783 0.000000 41 H 8.179011 8.846183 10.141885 7.359675 5.433476 42 H 10.992790 12.211373 13.901717 11.576809 9.474461 43 H 9.606770 11.093490 13.060350 11.493219 9.188448 44 H 5.523683 6.714039 8.682949 7.990005 5.784077 45 H 4.824710 5.494426 7.201997 6.325304 4.279342 46 H 5.801813 6.805589 8.361149 6.284912 3.967195 47 H 5.430300 6.940067 8.820093 7.494079 5.126259 48 H 6.718570 8.074000 9.858509 7.989551 5.623311 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517984 0.000000 44 H 4.653854 6.242867 4.712689 0.000000 45 H 4.477378 7.181871 6.118686 1.767529 0.000000 46 H 3.373982 6.437827 6.188006 4.650859 4.329035 47 H 4.722753 6.817267 6.074883 4.768520 4.904859 48 H 3.317557 5.104877 4.705938 4.427623 4.775497 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390042 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4043687253 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3645235763 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000035 -0.000003 0.000008 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1366 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1366 31. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000042 0.000004287 0.000001401 2 9 0.000002482 0.000003477 0.000001596 3 9 -0.000001696 -0.000001453 -0.000000842 4 8 -0.000000841 -0.000000931 -0.000000515 5 7 0.000003675 -0.000000829 0.000000222 6 7 0.000003517 -0.000002937 -0.000000429 7 7 0.000005770 -0.000002339 0.000000104 8 7 -0.000001138 0.000000786 0.000000270 9 7 -0.000003161 -0.000006354 -0.000002664 10 6 0.000004968 -0.000003546 -0.000000250 11 6 0.000005087 -0.000000555 0.000000907 12 6 0.000002423 0.000000484 0.000000577 13 6 0.000000449 0.000000687 0.000000235 14 6 -0.000000902 0.000002498 0.000000720 15 6 -0.000002988 0.000002757 0.000000394 16 6 -0.000000911 0.000002559 0.000000528 17 6 -0.000000194 0.000002871 0.000000886 18 6 -0.000001059 0.000001104 0.000000359 19 6 -0.000002979 -0.000005005 -0.000002279 20 6 -0.000001518 -0.000000401 -0.000000420 21 6 -0.000000923 -0.000000399 -0.000000401 22 6 -0.000001347 -0.000001901 -0.000000885 23 6 -0.000002445 -0.000003458 -0.000001650 24 6 -0.000002883 -0.000003614 -0.000001686 25 6 -0.000002525 -0.000002025 -0.000001075 26 6 0.000000147 0.000001004 0.000000278 27 6 -0.000000843 -0.000000335 -0.000000198 28 6 -0.000000677 -0.000000242 -0.000000145 29 6 0.000000164 0.000001317 0.000000471 30 6 0.000001339 0.000002467 0.000001179 31 6 0.000001405 0.000002235 0.000001093 32 1 0.000005171 -0.000005153 -0.000000846 33 1 0.000005455 0.000000700 0.000001250 34 1 -0.000000992 -0.000000928 -0.000000469 35 1 0.000000003 0.000003823 0.000001295 36 1 -0.000000113 0.000003496 0.000001128 37 1 -0.000000170 0.000000835 0.000000238 38 1 -0.000000995 -0.000001844 -0.000000837 39 1 -0.000003692 -0.000004797 -0.000002278 40 1 -0.000002863 -0.000002104 -0.000001243 41 1 -0.000001538 -0.000001546 -0.000000803 42 1 0.000000276 0.000001343 0.000000480 43 1 0.000002213 0.000003619 0.000001624 44 1 0.000003187 0.000001826 0.000001181 45 1 0.000002352 0.000000003 0.000000461 46 1 -0.000003824 0.000001496 -0.000000167 47 1 -0.000003792 0.000004039 0.000000709 48 1 -0.000003119 0.000002983 0.000000498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006354 RMS 0.000002236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000052 Search for a local minimum. Step number 232 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 232 DE= 1.41D-11 DEPred=-1.22D-11 R=-1.16D+00 Trust test=-1.16D+00 RLast= 8.07D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-4.08540135D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052723D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002783 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 -0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65389 -0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 -0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 -0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 -0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 -0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 -0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 -0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 -0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 -0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 -0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 -0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85595 0.00000 0.00000 0.00000 0.00000 1.85595 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12652 0.00000 0.00000 0.00000 0.00000 2.12652 A5 2.23828 0.00000 0.00000 -0.00000 -0.00000 2.23828 A6 1.78433 0.00000 0.00000 0.00000 0.00000 1.78433 A7 1.78512 -0.00000 0.00000 -0.00000 -0.00000 1.78512 A8 1.95843 0.00000 0.00000 -0.00000 -0.00000 1.95843 A9 2.01205 -0.00000 0.00000 -0.00000 -0.00000 2.01205 A10 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A11 2.15007 0.00000 0.00000 -0.00000 -0.00000 2.15007 A12 1.92748 0.00000 0.00000 0.00000 0.00000 1.92748 A13 2.13866 -0.00000 0.00000 -0.00000 -0.00000 2.13866 A14 2.21698 0.00000 0.00000 0.00000 0.00000 2.21698 A15 1.97194 0.00000 0.00000 0.00000 0.00000 1.97194 A16 1.87898 -0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.88470 -0.00000 0.00000 0.00000 0.00000 1.88470 A18 1.93174 -0.00000 0.00000 -0.00000 -0.00000 1.93174 A19 1.89592 -0.00000 0.00000 0.00000 0.00000 1.89592 A20 1.89888 0.00000 0.00000 -0.00000 -0.00000 1.89888 A21 1.91452 0.00000 0.00000 0.00000 0.00000 1.91452 A22 1.92787 0.00000 0.00000 -0.00000 -0.00000 1.92787 A23 1.86674 -0.00000 0.00000 0.00000 0.00000 1.86674 A24 1.90099 -0.00000 0.00000 -0.00000 -0.00000 1.90099 A25 1.93940 0.00000 0.00000 -0.00000 -0.00000 1.93940 A26 1.91438 0.00000 0.00000 -0.00000 -0.00000 1.91438 A27 1.94144 0.00000 0.00000 0.00000 0.00000 1.94144 A28 1.91691 -0.00000 0.00000 -0.00000 -0.00000 1.91691 A29 1.87947 -0.00000 0.00000 -0.00000 -0.00000 1.87947 A30 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A31 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A32 1.89700 -0.00000 0.00000 -0.00000 -0.00000 1.89700 A33 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A34 1.92685 0.00000 0.00000 0.00000 0.00000 1.92685 A35 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A36 1.89886 -0.00000 0.00000 -0.00000 -0.00000 1.89886 A37 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A38 1.89439 0.00000 0.00000 -0.00000 -0.00000 1.89439 A39 1.98566 -0.00000 0.00000 0.00000 0.00000 1.98566 A40 2.14989 -0.00000 0.00000 -0.00000 -0.00000 2.14989 A41 2.14761 0.00000 0.00000 0.00000 0.00000 2.14761 A42 1.92937 0.00000 0.00000 -0.00000 -0.00000 1.92937 A43 2.10588 -0.00000 0.00000 0.00000 0.00000 2.10589 A44 2.24780 -0.00000 0.00000 -0.00000 -0.00000 2.24779 A45 1.98937 -0.00000 0.00000 0.00000 0.00000 1.98937 A46 2.08545 0.00000 0.00000 0.00000 0.00000 2.08545 A47 2.20833 -0.00000 0.00000 -0.00000 -0.00000 2.20833 A48 2.11579 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A49 2.09186 0.00000 0.00000 -0.00000 -0.00000 2.09186 A50 2.07553 -0.00000 0.00000 0.00000 0.00000 2.07553 A51 2.10838 0.00000 0.00000 -0.00000 -0.00000 2.10838 A52 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A53 2.07639 0.00000 0.00000 0.00000 0.00000 2.07639 A54 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A55 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A56 2.09266 -0.00000 0.00000 -0.00000 -0.00000 2.09266 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09549 0.00000 0.00000 -0.00000 -0.00000 2.09549 A59 2.09396 -0.00000 0.00000 0.00000 0.00000 2.09396 A60 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A61 2.09272 0.00000 0.00000 -0.00000 -0.00000 2.09272 A62 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A63 2.10810 0.00000 0.00000 -0.00000 -0.00000 2.10810 A64 2.08179 -0.00000 0.00000 -0.00000 -0.00000 2.08179 A65 2.09327 -0.00000 0.00000 0.00000 0.00000 2.09327 A66 2.10319 0.00000 0.00000 0.00000 0.00000 2.10319 A67 2.13501 -0.00000 0.00000 -0.00000 -0.00000 2.13501 A68 2.04497 0.00000 0.00000 0.00000 0.00000 2.04497 A69 2.08945 -0.00000 0.00000 0.00000 0.00000 2.08945 A70 2.09013 0.00000 0.00000 0.00000 0.00000 2.09013 A71 2.10361 -0.00000 0.00000 -0.00000 -0.00000 2.10361 A72 2.06888 0.00000 0.00000 0.00000 0.00000 2.06888 A73 2.07449 0.00000 0.00000 0.00000 0.00000 2.07449 A74 2.13982 -0.00000 0.00000 -0.00000 -0.00000 2.13982 A75 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 A76 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A77 2.12099 0.00000 0.00000 -0.00000 -0.00000 2.12099 A78 2.07770 0.00000 0.00000 0.00000 0.00000 2.07770 A79 2.12204 -0.00000 0.00000 -0.00000 -0.00000 2.12204 A80 2.08344 0.00000 0.00000 0.00000 0.00000 2.08344 A81 2.07417 -0.00000 0.00000 0.00000 0.00000 2.07417 A82 2.05734 0.00000 0.00000 -0.00000 -0.00000 2.05734 A83 2.15148 0.00000 0.00000 -0.00000 -0.00000 2.15148 A84 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 D1 0.00036 0.00000 0.00000 0.00000 0.00000 0.00037 D2 3.13328 0.00000 0.00000 0.00001 0.00001 3.13329 D3 0.00539 -0.00000 0.00000 -0.00000 -0.00000 0.00539 D4 -3.11981 -0.00000 0.00000 0.00000 0.00000 -3.11981 D5 1.23305 -0.00000 0.00000 -0.00000 -0.00000 1.23305 D6 -0.86260 0.00000 0.00000 -0.00000 -0.00000 -0.86260 D7 -2.94505 -0.00000 0.00000 -0.00000 -0.00000 -2.94506 D8 0.00640 0.00000 0.00000 -0.00000 -0.00000 0.00640 D9 3.07635 0.00000 0.00000 0.00000 0.00000 3.07635 D10 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00823 D11 -3.13780 -0.00000 0.00000 -0.00000 -0.00000 -3.13780 D12 -3.07232 0.00000 0.00000 -0.00000 -0.00000 -3.07232 D13 0.08130 -0.00000 0.00000 -0.00001 -0.00001 0.08129 D14 -1.35648 0.00000 0.00000 0.00001 0.00001 -1.35647 D15 2.78833 0.00000 0.00000 0.00001 0.00001 2.78834 D16 0.74080 0.00000 0.00000 0.00001 0.00001 0.74081 D17 1.69923 0.00000 0.00000 0.00001 0.00001 1.69925 D18 -0.43914 0.00000 0.00000 0.00002 0.00002 -0.43913 D19 -2.48668 0.00000 0.00000 0.00002 0.00002 -2.48666 D20 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D21 3.13065 0.00000 0.00000 0.00000 0.00000 3.13065 D22 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D23 -3.13520 0.00000 0.00000 0.00000 0.00000 -3.13520 D24 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00600 D25 3.13490 0.00000 0.00000 0.00000 0.00000 3.13490 D26 -0.00604 -0.00000 0.00000 -0.00000 -0.00000 -0.00604 D27 -3.13897 -0.00000 0.00000 -0.00001 -0.00001 -3.13897 D28 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 D29 -3.13912 0.00000 0.00000 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0.00000 0.00000 3.13754 D85 0.00464 -0.00000 0.00000 -0.00000 -0.00000 0.00464 D86 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D87 -3.12283 -0.00000 0.00000 0.00000 0.00000 -3.12283 D88 0.01132 0.00000 0.00000 0.00000 0.00000 0.01132 D89 3.13839 0.00000 0.00000 0.00000 0.00000 3.13839 D90 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D91 0.00420 0.00000 0.00000 0.00000 0.00000 0.00420 D92 -3.13501 0.00000 0.00000 0.00000 0.00000 -3.13501 D93 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D94 0.00294 0.00000 0.00000 0.00000 0.00000 0.00294 D95 -0.00192 0.00000 0.00000 -0.00000 -0.00000 -0.00192 D96 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D97 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D98 -3.13377 0.00000 0.00000 -0.00000 -0.00000 -3.13377 D99 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D100 0.00534 0.00000 0.00000 -0.00000 -0.00000 0.00534 D101 3.13375 0.00000 0.00000 0.00000 0.00000 3.13375 D102 -0.01043 0.00000 0.00000 0.00000 0.00000 -0.01043 D103 -0.00195 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D104 3.13706 -0.00000 0.00000 -0.00000 -0.00000 3.13706 D105 0.02911 -0.00000 0.00000 -0.00000 -0.00000 0.02911 D106 -3.13400 -0.00000 0.00000 -0.00000 -0.00000 -3.13400 D107 -3.11849 -0.00000 0.00000 -0.00000 -0.00000 -3.11849 D108 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D109 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D110 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D111 0.00276 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D112 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D113 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13831 D114 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 D115 0.00455 0.00000 0.00000 0.00000 0.00000 0.00455 D116 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D117 -0.00481 0.00000 0.00000 -0.00000 -0.00000 -0.00481 D118 3.13356 -0.00000 0.00000 -0.00000 -0.00000 3.13355 D119 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D120 -0.00300 0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12212 -0.00000 0.00000 0.00000 0.00000 3.12212 D122 0.00185 -0.00000 0.00000 -0.00000 -0.00000 0.00185 D123 -0.01631 0.00000 0.00000 0.00000 0.00000 -0.01631 D124 -3.13658 -0.00000 0.00000 -0.00000 -0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.504713D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901839 8.101469 6.704198 2 9 0 -1.704624 11.027362 3.033246 3 9 0 2.317925 9.179448 -0.077772 4 8 0 1.178728 8.316903 4.486448 5 7 0 1.080396 11.284857 4.982750 6 7 0 2.362986 11.070280 5.339859 7 7 0 2.165367 13.019813 4.214710 8 7 0 -0.479053 7.325822 6.511559 9 7 0 3.573587 4.012772 12.031499 10 6 0 2.969498 12.137811 4.858355 11 6 0 0.983823 12.443674 4.310768 12 6 0 0.046625 10.313043 5.239232 13 6 0 0.063800 9.133618 4.237088 14 6 0 -1.256564 8.316969 4.394166 15 6 0 -1.258386 7.086940 3.485865 16 6 0 -1.425892 7.893475 5.822664 17 6 0 -2.170082 7.374655 8.070926 18 6 0 -0.876431 7.028210 7.795197 19 6 0 2.818875 4.523988 11.315292 20 6 0 0.069650 6.386335 8.713029 21 6 0 -0.205988 6.278596 10.080088 22 6 0 0.689043 5.667155 10.935963 23 6 0 1.889059 5.153216 10.434088 24 6 0 2.177854 5.258766 9.070993 25 6 0 1.273025 5.869928 8.223217 26 6 0 0.190198 9.631057 2.809689 27 6 0 1.219917 9.176784 1.992223 28 6 0 1.314261 9.633884 0.690921 29 6 0 0.417206 10.536740 0.151826 30 6 0 -0.612058 11.000288 0.959352 31 6 0 -0.703512 10.541399 2.257953 32 1 0 4.029050 12.287945 4.982866 33 1 0 0.047247 12.817221 3.931574 34 1 0 1.001548 7.861356 5.326690 35 1 0 -2.084778 8.971391 4.123434 36 1 0 -2.727154 7.231289 8.980370 37 1 0 -1.121324 6.686795 10.484316 38 1 0 0.469761 5.590344 11.990851 39 1 0 3.104865 4.860941 8.684484 40 1 0 1.490011 5.946579 7.168351 41 1 0 1.939325 8.473080 2.378993 42 1 0 0.526709 10.869010 -0.869540 43 1 0 -1.338839 11.711826 0.596622 44 1 0 -0.907935 10.830789 5.206126 45 1 0 0.197124 9.919342 6.241630 46 1 0 -0.406009 6.452276 3.720471 47 1 0 -2.172325 6.512832 3.626469 48 1 0 -1.194024 7.384737 2.440858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844591 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649286 4.215697 4.782662 0.000000 5 N 5.381035 3.409282 5.618996 3.010771 0.000000 6 N 6.196261 4.676298 5.738293 3.116386 1.348558 7 N 7.487605 4.510271 5.761691 4.812968 2.185662 8 N 2.551202 5.225139 7.394477 2.798491 4.521404 9 N 9.328919 12.571099 13.225191 9.010477 10.429961 10 C 7.360149 5.139216 5.791530 4.236096 2.076466 11 C 6.299335 3.296324 5.629768 4.135105 1.343035 12 C 3.966186 2.905770 5.891891 2.415144 1.441834 13 C 3.993368 2.857065 4.868387 1.404375 2.493453 14 C 2.844226 3.065794 5.789566 2.437040 3.823110 15 C 3.753382 3.991355 5.465171 2.907491 5.033197 16 C 1.731700 4.204734 7.105283 2.957839 4.299815 17 C 1.712212 6.239962 9.476326 4.995082 5.949127 18 C 2.538591 6.273380 8.764439 4.102711 5.464254 19 C 8.172339 11.460724 12.317718 7.981817 9.425113 20 C 3.975781 7.546330 9.493914 4.777147 6.239560 21 C 4.689041 8.628711 10.861271 6.112361 7.259496 22 C 6.060376 9.844511 11.674409 6.989793 8.194662 23 C 6.749591 10.109036 11.264709 6.774062 8.244273 24 C 6.283786 9.208947 9.954459 5.600760 7.364232 25 C 4.971587 7.899449 8.997286 4.467664 6.313413 26 C 5.202647 2.364317 3.615052 2.348555 2.872230 27 C 6.351999 3.614043 2.343183 2.638607 3.661516 28 C 7.502220 4.067178 1.343407 4.019805 4.604368 29 C 7.738229 3.611850 2.346847 4.929152 4.933289 30 C 6.830045 2.344243 3.602206 4.779945 4.374141 31 C 5.527658 1.356269 4.054578 3.668433 3.340596 32 H 8.278091 6.185879 6.180677 4.913241 3.114602 33 H 6.214730 2.660760 5.870625 4.673435 2.126148 34 H 4.146277 4.754665 5.716505 0.972072 3.441638 35 H 2.843360 2.357974 6.089106 3.348225 4.013587 36 H 2.443089 7.129096 10.549790 6.052257 6.849074 37 H 4.411442 8.642869 11.384175 6.627361 7.500464 38 H 6.754415 10.701765 12.725920 8.015786 9.050625 39 H 7.106550 9.648441 9.800302 5.768638 7.685572 40 H 4.913994 7.288288 7.977668 3.592762 5.782893 41 H 6.502489 4.497863 2.584180 2.245944 3.927265 42 H 8.762177 4.498407 2.586498 5.968667 5.893115 43 H 7.264994 2.557231 4.498852 5.744074 5.027238 44 H 3.697169 2.322662 6.407237 3.345403 2.051715 45 H 3.622458 3.890768 6.706719 2.571385 2.056594 46 H 4.225119 4.805214 5.411463 2.564166 5.211198 47 H 3.539545 4.577296 6.402702 3.901768 5.932278 48 H 4.648269 3.725634 4.679559 3.268536 5.181230 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844691 6.685058 0.000000 9 N 9.800614 12.008833 7.607229 0.000000 10 C 1.318834 1.356036 6.146610 10.855191 0.000000 11 C 2.201665 1.318032 5.759851 11.721633 2.082381 12 C 2.439070 3.586825 3.289170 9.913010 3.466703 13 C 3.202034 4.418098 2.955678 9.964664 4.225426 14 C 4.645019 5.818811 2.463787 10.009262 5.716109 15 C 5.693736 6.888561 3.133568 10.287193 6.728301 16 C 4.967977 6.462352 1.301273 8.865906 6.185768 17 C 6.454849 8.095327 2.300780 7.744555 7.708666 18 C 5.732438 7.613917 1.376304 6.844106 7.037346 19 C 8.875110 11.091636 6.465482 1.159261 9.984239 20 C 6.211039 8.284318 2.455643 5.378069 7.506471 21 C 7.213157 9.244998 3.729028 4.819456 8.466440 22 C 7.956898 10.070569 4.867338 3.501111 9.165543 23 C 7.822239 10.031967 5.070937 2.586498 9.002261 24 C 6.908641 9.155189 4.228780 3.502167 8.105200 25 C 6.045281 8.245317 2.849417 4.821269 7.313458 26 C 3.632373 4.166418 4.412011 11.316105 4.266773 27 C 4.012307 4.538964 5.170779 11.532296 4.476989 28 C 4.977518 4.960442 6.513290 12.857301 5.135851 29 C 5.566544 5.072351 7.180493 13.915874 5.588295 30 C 5.295718 4.731799 6.659309 13.745452 5.415139 31 C 4.379643 4.266368 5.336992 12.507548 4.775105 32 H 2.094259 2.144530 6.876231 10.879760 1.077355 33 H 3.224549 2.146541 6.090055 12.472457 3.140075 34 H 3.485811 5.403762 1.970504 8.147481 4.730775 35 H 5.066324 5.870416 3.315025 10.915242 6.009329 36 H 7.341710 8.952948 3.340348 7.705036 8.574194 37 H 7.603998 9.498284 4.074760 5.620175 8.837410 38 H 8.823247 10.887628 5.825356 3.481972 9.999524 39 H 7.091742 9.350333 4.862274 3.484480 8.222556 40 H 5.509790 7.694852 2.492168 5.633038 6.771729 41 H 3.961271 4.908537 4.923703 10.758069 4.542989 42 H 6.478353 5.758537 8.249021 14.924084 6.354987 43 H 6.050900 5.203927 7.413686 14.634336 6.074998 44 H 3.282403 3.901271 3.764689 10.637439 4.106548 45 H 2.613199 4.194676 2.693774 8.933682 3.810657 46 H 5.622785 7.070275 2.925506 9.532133 6.709257 47 H 6.653953 7.842347 3.442654 10.483813 7.719862 48 H 5.885555 6.796039 4.133432 11.228565 6.765421 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436326 1.547783 0.000000 14 C 4.696380 2.529180 1.560433 0.000000 15 C 5.865370 3.896806 2.549785 1.529047 0.000000 16 C 5.366271 2.891887 2.504235 1.499542 2.477739 17 C 7.055554 4.643964 4.773101 3.903977 4.683669 18 C 6.702913 4.263229 4.239920 3.656831 4.326625 19 C 10.730899 8.838384 8.884825 8.882448 9.191992 20 C 7.543670 5.242788 5.251823 4.913122 5.438545 21 C 8.526951 6.306700 6.508809 6.130936 6.726421 22 C 9.481630 7.379006 7.568503 7.321339 7.830213 23 C 9.563748 7.550159 7.588016 7.508990 7.869149 24 C 8.701054 6.691057 6.546017 6.559004 6.807615 25 C 7.655392 5.490855 5.291798 5.200813 5.507419 26 C 3.285406 2.527528 1.516868 2.516052 3.004687 27 C 4.012975 3.634662 2.525448 3.555498 3.569369 28 C 4.594280 4.770251 3.793312 4.696534 4.573527 29 C 4.610234 5.105789 4.333937 5.072114 5.081786 30 C 3.982736 4.384466 3.832074 4.406080 4.702691 31 C 3.267996 3.082674 2.547075 3.133268 3.707957 32 H 3.122398 4.452602 5.121442 6.637238 7.566270 33 H 1.077265 2.825045 3.696288 4.708098 5.894019 34 H 4.693618 2.632545 1.919702 2.485206 3.015901 35 H 4.637689 2.754618 2.157690 1.089726 2.154199 36 H 7.921205 5.584548 5.822973 4.937064 5.689262 37 H 8.699769 6.482645 6.813173 6.306003 7.011221 38 H 10.306117 8.250290 8.534661 8.253744 8.806876 39 H 9.007000 7.137788 6.876277 7.026593 7.142736 40 H 7.115775 4.987071 4.558904 4.567113 4.734429 41 H 4.517783 3.892139 2.721474 3.781401 3.656761 42 H 5.433610 6.152778 5.413272 6.115519 6.038226 43 H 4.441311 5.042810 4.676274 5.094425 5.453784 44 H 2.642312 1.086435 2.182589 2.664604 4.135036 45 H 3.274045 1.087406 2.157157 2.844983 4.211324 46 H 6.178748 4.173372 2.770778 2.157402 1.088295 47 H 6.753105 4.686828 3.498805 2.163998 1.088418 48 H 5.816565 4.236164 2.804844 2.165266 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598629 5.684847 0.000000 20 C 3.586408 2.530903 1.466113 4.218809 0.000000 21 C 4.713985 3.015915 2.496425 3.708662 1.398726 22 C 5.964502 4.393017 3.763986 2.446815 2.417086 23 C 6.305803 5.195763 4.257615 1.427237 2.791573 24 C 5.520898 4.937780 3.753298 2.446975 2.417452 25 C 4.140235 3.760636 2.478907 3.709736 1.398107 26 C 3.835226 6.192163 5.724317 10.263400 6.737372 27 C 4.829023 7.189603 6.533419 10.541575 7.367425 28 C 6.072253 8.468131 7.877780 11.884956 8.743560 29 C 6.522443 8.910947 8.509078 12.905200 9.520549 30 C 5.828072 8.133089 7.910505 12.686972 9.048359 31 C 4.498945 6.780100 6.559991 11.430304 7.715591 32 H 7.055000 8.491511 7.722549 10.091738 8.026205 33 H 5.476280 7.188345 7.020927 11.444603 8.013683 34 H 2.477798 4.222196 3.211614 7.092535 3.809384 35 H 2.117408 4.259053 4.326419 9.774867 5.691085 36 H 3.478919 1.076091 2.207045 6.598467 2.933859 37 H 4.824918 2.719834 2.721745 4.570932 2.155494 38 H 6.851601 5.051568 4.634997 2.666802 3.396735 39 H 6.157437 5.875396 4.619373 2.667673 3.397083 40 H 3.755498 4.031169 2.676361 4.581131 2.144024 41 H 4.849691 7.105763 6.273070 9.809505 6.926052 42 H 7.579713 9.970713 9.581139 13.927795 10.589094 43 H 6.472936 8.681430 8.600556 13.558816 9.809218 44 H 3.045687 4.663148 4.600423 9.538698 5.745190 45 H 2.629420 3.927520 3.453221 7.856556 4.313491 46 H 2.745256 4.784265 4.142027 8.473457 5.015598 47 H 2.699372 4.527244 4.395822 9.380063 5.560175 48 H 3.427709 5.714057 5.375586 10.151001 6.475631 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015901 9.055258 9.003813 7.891238 6.680186 27 C 8.708976 9.622360 9.375603 8.147238 7.054318 28 C 10.085910 11.003942 10.739464 9.492790 8.420484 29 C 10.820839 11.835725 11.699299 10.512299 9.362634 30 C 10.278478 11.387184 11.411155 10.322180 9.090537 31 C 8.922154 10.050141 10.129320 9.089884 7.830307 32 H 8.945921 9.509462 9.230371 8.339608 7.699772 33 H 8.978974 10.029796 10.218216 9.385273 8.257457 34 H 5.153452 6.031262 5.848693 4.709243 3.525528 35 H 6.801671 8.063660 8.378198 7.512120 6.140206 36 H 2.910890 4.235713 5.266983 5.287548 4.292786 37 H 1.080678 2.126283 3.378875 3.862813 3.393044 38 H 2.140407 1.080172 2.151511 3.398985 3.862443 39 H 3.862539 3.399314 2.150516 1.080279 2.141602 40 H 3.385980 3.861934 3.384332 2.136881 1.079676 41 H 8.290054 9.091654 8.712553 7.427757 6.432364 42 H 11.895508 12.901766 12.739635 11.533226 10.403174 43 H 10.988151 12.147112 12.256036 11.217133 9.955629 44 H 6.706019 7.876832 8.209117 7.450284 6.202383 45 H 5.305779 6.352940 6.569270 5.800824 4.634868 46 H 6.365131 7.340224 7.213012 6.060437 4.840764 47 H 6.750596 7.895018 8.042827 7.080931 5.780471 48 H 7.781876 8.869208 8.853068 7.736149 6.466579 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380329 32 H 5.149615 5.149223 5.730175 6.281010 6.275875 33 H 3.380932 4.288242 4.716015 4.429894 3.545424 34 H 3.182047 3.591199 4.972927 5.854772 5.615181 35 H 2.708616 3.937671 4.875911 4.948122 4.036923 36 H 7.235132 8.258239 9.529977 9.937615 9.111296 37 H 8.323981 9.154075 10.513229 11.133261 10.468549 38 H 10.034901 10.648842 12.031285 12.830904 12.334171 39 H 8.109409 8.183269 9.480734 10.594549 10.544419 40 H 5.853446 6.107330 7.455482 8.452936 8.277097 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896233 4.194361 5.172796 5.233394 4.260442 45 H 3.444035 4.433391 5.669202 6.124976 5.452126 46 H 3.360005 3.612952 4.718065 5.485960 5.324533 47 H 3.996495 4.612451 5.524011 5.913599 5.448414 48 H 2.664219 3.039707 3.796372 4.215549 3.950412 31 32 33 34 35 31 C 0.000000 32 H 5.733473 0.000000 33 H 2.923014 4.152120 0.000000 34 H 4.416674 5.373888 5.236185 0.000000 35 H 2.802293 7.008356 4.401449 3.493624 0.000000 36 H 7.761627 9.337885 8.024355 5.258286 5.199080 37 H 9.094261 9.389631 9.049094 5.699761 6.827037 38 H 10.982660 10.326580 10.833199 7.060547 8.936072 39 H 9.384650 8.349640 9.759179 4.970032 8.039364 40 H 7.073608 7.171889 7.730719 2.701237 5.585707 41 H 3.358152 5.069547 4.986184 3.153181 4.414158 42 H 3.376682 6.966378 5.203471 6.903964 5.945638 43 H 2.129215 6.955953 3.776909 6.532769 4.528224 44 H 2.969388 5.152375 2.546128 3.532448 2.452457 45 H 4.131317 4.677438 3.708979 2.391551 3.254603 46 H 4.352976 7.437635 6.384554 2.558645 3.053945 47 H 4.501067 8.581888 6.690659 3.844833 2.509811 48 H 3.199777 7.601563 5.768438 3.657284 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266499 0.000000 38 H 4.687852 2.450184 0.000000 39 H 6.302265 4.943056 4.290438 0.000000 40 H 4.766379 4.285162 4.942096 2.466784 0.000000 41 H 8.179013 8.846166 10.141873 7.359705 5.433511 42 H 10.992787 12.211346 13.901698 11.576837 9.474491 43 H 9.606761 11.093454 13.060322 11.493244 9.188476 44 H 5.523665 6.713978 8.682902 7.990033 5.784114 45 H 4.824700 5.494365 7.201950 6.325339 4.279394 46 H 5.801819 6.805605 8.361164 6.284903 3.967177 47 H 5.430310 6.940096 8.820118 7.494064 5.126234 48 H 6.718575 8.074009 9.858518 7.989547 5.623303 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653855 6.242867 4.712689 0.000000 45 H 4.477377 7.181868 6.118684 1.767529 0.000000 46 H 3.373989 6.437834 6.188010 4.650857 4.329036 47 H 4.722757 6.817270 6.074883 4.768517 4.904861 48 H 3.317558 5.104882 4.705941 4.427621 4.775498 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390044 0.0703934 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4046505241 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3648053736 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000038 0.000005 -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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2910. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2740 416. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2910. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 2980 2432. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000017 0.000004343 0.000001562 2 9 0.000002340 0.000003576 0.000001651 3 9 -0.000001794 -0.000001419 -0.000000782 4 8 -0.000000665 -0.000001008 -0.000000441 5 7 0.000003646 -0.000001048 0.000000424 6 7 0.000003623 -0.000002820 -0.000000226 7 7 0.000005910 -0.000002283 0.000000413 8 7 -0.000001234 0.000001001 -0.000000109 9 7 -0.000003326 -0.000006279 -0.000002779 10 6 0.000004818 -0.000003593 -0.000000527 11 6 0.000005043 -0.000000801 0.000000480 12 6 0.000002488 0.000000475 0.000000623 13 6 0.000000051 0.000000770 0.000000328 14 6 -0.000000710 0.000002601 0.000000701 15 6 -0.000003062 0.000002802 0.000000417 16 6 -0.000000577 0.000002319 0.000000838 17 6 -0.000000523 0.000002956 0.000000955 18 6 -0.000001004 0.000001177 0.000000157 19 6 -0.000002789 -0.000005061 -0.000002212 20 6 -0.000001439 -0.000000489 -0.000000436 21 6 -0.000000983 -0.000000410 -0.000000199 22 6 -0.000001488 -0.000001897 -0.000000918 23 6 -0.000002347 -0.000003534 -0.000001558 24 6 -0.000002938 -0.000003509 -0.000001766 25 6 -0.000002372 -0.000002071 -0.000001193 26 6 0.000000407 0.000000781 0.000000414 27 6 -0.000000700 -0.000000433 -0.000000276 28 6 -0.000000819 -0.000000108 -0.000000257 29 6 0.000000406 0.000001158 0.000000473 30 6 0.000001350 0.000002518 0.000001069 31 6 0.000001281 0.000002355 0.000000935 32 1 0.000005136 -0.000005182 -0.000000834 33 1 0.000005371 0.000000906 0.000001225 34 1 -0.000001037 -0.000000922 -0.000000509 35 1 -0.000000020 0.000003775 0.000001301 36 1 -0.000000146 0.000003477 0.000001182 37 1 -0.000000183 0.000000770 0.000000247 38 1 -0.000001031 -0.000001864 -0.000000799 39 1 -0.000003648 -0.000004780 -0.000002297 40 1 -0.000002843 -0.000002079 -0.000001206 41 1 -0.000001596 -0.000001488 -0.000000784 42 1 0.000000267 0.000001330 0.000000525 43 1 0.000002172 0.000003645 0.000001629 44 1 0.000003205 0.000001856 0.000001211 45 1 0.000002404 -0.000000016 0.000000386 46 1 -0.000003794 0.000001509 -0.000000165 47 1 -0.000003748 0.000004070 0.000000712 48 1 -0.000003084 0.000002925 0.000000417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006279 RMS 0.000002236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000047 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= 3.18D-12 DEPred=-1.50D-11 R=-2.12D-01 Trust test=-2.12D-01 RLast= 9.09D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-3.37022180D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052725D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002462 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 -0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 -0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65389 R6 1.83695 -0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 -0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 -0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 -0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 -0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 -0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 -0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 -0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85595 -0.00000 0.00000 -0.00000 -0.00000 1.85595 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12652 -0.00000 0.00000 -0.00000 -0.00000 2.12652 A5 2.23828 0.00000 0.00000 0.00000 0.00000 2.23828 A6 1.78433 -0.00000 0.00000 -0.00000 -0.00000 1.78433 A7 1.78512 0.00000 0.00000 0.00000 0.00000 1.78512 A8 1.95843 -0.00000 0.00000 0.00000 0.00000 1.95843 A9 2.01205 0.00000 0.00000 0.00000 0.00000 2.01205 A10 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A11 2.15007 -0.00000 0.00000 0.00000 0.00000 2.15007 A12 1.92748 -0.00000 0.00000 -0.00000 -0.00000 1.92748 A13 2.13866 0.00000 0.00000 0.00000 0.00000 2.13866 A14 2.21698 -0.00000 0.00000 -0.00000 -0.00000 2.21698 A15 1.97194 -0.00000 0.00000 -0.00000 -0.00000 1.97194 A16 1.87898 0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.88470 0.00000 0.00000 -0.00000 -0.00000 1.88470 A18 1.93174 0.00000 0.00000 0.00000 0.00000 1.93174 A19 1.89592 0.00000 0.00000 -0.00000 -0.00000 1.89592 A20 1.89888 -0.00000 0.00000 0.00000 0.00000 1.89888 A21 1.91452 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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 0.000025 0.000004 NO Predicted change in Energy=-1.292234D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901839 8.101481 6.704208 2 9 0 -1.704628 11.027365 3.033238 3 9 0 2.317918 9.179429 -0.077771 4 8 0 1.178726 8.316914 4.486454 5 7 0 1.080399 11.284863 4.982749 6 7 0 2.362983 11.070287 5.339883 7 7 0 2.165389 13.019801 4.214695 8 7 0 -0.479054 7.325832 6.511564 9 7 0 3.573592 4.012761 12.031488 10 6 0 2.969506 12.137807 4.858369 11 6 0 0.983842 12.443667 4.310744 12 6 0 0.046622 10.313056 5.239229 13 6 0 0.063796 9.133627 4.237090 14 6 0 -1.256567 8.316978 4.394172 15 6 0 -1.258389 7.086946 3.485875 16 6 0 -1.425893 7.893487 5.822672 17 6 0 -2.170082 7.374663 8.070933 18 6 0 -0.876432 7.028216 7.795203 19 6 0 2.818879 4.523980 11.315284 20 6 0 0.069650 6.386336 8.713030 21 6 0 -0.206005 6.278556 10.080084 22 6 0 0.689028 5.667112 10.935955 23 6 0 1.889062 5.153211 10.434083 24 6 0 2.177873 5.258802 9.070995 25 6 0 1.273042 5.869966 8.223222 26 6 0 0.190194 9.631058 2.809688 27 6 0 1.219912 9.176779 1.992224 28 6 0 1.314255 9.633871 0.690919 29 6 0 0.417200 10.536724 0.151819 30 6 0 -0.612062 11.000278 0.959343 31 6 0 -0.703516 10.541397 2.257946 32 1 0 4.029057 12.287939 4.982895 33 1 0 0.047274 12.817213 3.931529 34 1 0 1.001543 7.861368 5.326696 35 1 0 -2.084782 8.971398 4.123439 36 1 0 -2.727154 7.231296 8.980377 37 1 0 -1.121355 6.686723 10.484310 38 1 0 0.469732 5.590269 11.990837 39 1 0 3.104897 4.861006 8.684488 40 1 0 1.490041 5.946648 7.168361 41 1 0 1.939319 8.473077 2.378998 42 1 0 0.526703 10.868987 -0.869549 43 1 0 -1.338844 11.711814 0.596609 44 1 0 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6.239972 9.476323 4.995082 5.949132 18 C 2.538591 6.273389 8.764434 4.102711 5.464259 19 C 8.172340 11.460734 12.317705 7.981815 9.425118 20 C 3.975781 7.546341 9.493907 4.777147 6.239566 21 C 4.689042 8.628737 10.861274 6.112371 7.259529 22 C 6.060377 9.844534 11.674409 6.989802 8.194691 23 C 6.749592 10.109046 11.264699 6.774060 8.244279 24 C 6.283787 9.208943 9.954438 5.600746 7.364211 25 C 4.971589 7.899444 8.997266 4.467649 6.313389 26 C 5.202649 2.364317 3.615052 2.348555 2.872233 27 C 6.351999 3.614043 2.343183 2.638606 3.661519 28 C 7.502221 4.067178 1.343407 4.019804 4.604374 29 C 7.738232 3.611850 2.346847 4.929151 4.933298 30 C 6.830050 2.344242 3.602206 4.779945 4.374152 31 C 5.527663 1.356269 4.054578 3.668434 3.340605 32 H 8.278084 6.185899 6.180710 4.913236 3.114602 33 H 6.214753 2.660760 5.870587 4.673416 2.126149 34 H 4.146274 4.754666 5.716502 0.972072 3.441633 35 H 2.843362 2.357978 6.089107 3.348225 4.013590 36 H 2.443089 7.129107 10.549788 6.052256 6.849080 37 H 4.411444 8.642908 11.384188 6.627381 7.500519 38 H 6.754416 10.701797 12.725925 8.015800 9.050670 39 H 7.106551 9.648427 9.800270 5.768616 7.685532 40 H 4.913996 7.288268 7.977637 3.592730 5.782841 41 H 6.502487 4.497863 2.584180 2.245942 3.927263 42 H 8.762180 4.498407 2.586498 5.968666 5.893125 43 H 7.265000 2.557231 4.498852 5.744074 5.027250 44 H 3.697180 2.322662 6.407235 3.345404 2.051715 45 H 3.622454 3.890769 6.706722 2.571386 2.056593 46 H 4.225119 4.805214 5.411454 2.564166 5.211194 47 H 3.539544 4.577297 6.402696 3.901768 5.932277 48 H 4.648270 3.725633 4.679554 3.268538 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844683 6.685055 0.000000 9 N 9.800604 12.008832 7.607229 0.000000 10 C 1.318834 1.356036 6.146603 10.855180 0.000000 11 C 2.201665 1.318032 5.759854 11.721642 2.082381 12 C 2.439070 3.586825 3.289176 9.913023 3.466702 13 C 3.202041 4.418092 2.955680 9.964667 4.225427 14 C 4.645021 5.818809 2.463787 10.009261 5.716110 15 C 5.693741 6.888556 3.133564 10.287184 6.728301 16 C 4.967971 6.462352 1.301272 8.865906 6.185764 17 C 6.454840 8.095336 2.300780 7.744557 7.708662 18 C 5.732429 7.613921 1.376304 6.844106 7.037340 19 C 8.875100 11.091635 6.465482 1.159261 9.984227 20 C 6.211031 8.284322 2.455643 5.378070 7.506464 21 C 7.213175 9.245035 3.729031 4.819456 8.466463 22 C 7.956913 10.070601 4.867341 3.501111 9.165562 23 C 7.822229 10.031968 5.070938 2.586498 9.002251 24 C 6.908605 9.155157 4.228777 3.502167 8.105159 25 C 6.045242 8.245283 2.849413 4.821269 7.313416 26 C 3.632392 4.166415 4.412012 11.316105 4.266786 27 C 4.012331 4.538956 5.170776 11.532290 4.477003 28 C 4.977548 4.960438 6.513287 12.857293 5.135873 29 C 5.566576 5.072356 7.180492 13.915870 5.588322 30 C 5.295746 4.731810 6.659310 13.745454 5.415165 31 C 4.379666 4.266376 5.336994 12.507552 4.775125 32 H 2.094258 2.144530 6.876220 10.879738 1.077355 33 H 3.224550 2.146541 6.090063 12.472475 3.140075 34 H 3.485808 5.403750 1.970502 8.147481 4.730766 35 H 5.066329 5.870421 3.315025 10.915242 6.009334 36 H 7.341699 8.952959 3.340348 7.705040 8.574190 37 H 7.604037 9.498349 4.074766 5.620174 8.837459 38 H 8.823276 10.887680 5.825359 3.481972 9.999561 39 H 7.091685 9.350275 4.862270 3.484480 8.222490 40 H 5.509723 7.694786 2.492161 5.633037 6.771656 41 H 3.961291 4.908522 4.923698 10.758059 4.542995 42 H 6.478386 5.758544 8.249020 14.924079 6.355017 43 H 6.050928 5.203944 7.413688 14.634340 6.075027 44 H 3.282401 3.901274 3.764701 10.637458 4.106548 45 H 2.613191 4.194676 2.693779 8.933698 3.810653 46 H 5.622787 7.070263 2.925501 9.532121 6.709253 47 H 6.653956 7.842344 3.442648 10.483800 7.719863 48 H 5.885567 6.796035 4.133429 11.228556 6.765428 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436317 1.547783 0.000000 14 C 4.696377 2.529180 1.560432 0.000000 15 C 5.865362 3.896806 2.549785 1.529047 0.000000 16 C 5.366274 2.891889 2.504235 1.499542 2.477738 17 C 7.055570 4.643972 4.773104 3.903977 4.683665 18 C 6.702924 4.263239 4.239924 3.656831 4.326621 19 C 10.730908 8.838396 8.884827 8.882447 9.191983 20 C 7.543682 5.242800 5.251827 4.913121 5.438538 21 C 8.526994 6.306733 6.508825 6.130940 6.726410 22 C 9.481669 7.379036 7.568516 7.321342 7.830202 23 C 9.563758 7.550172 7.588019 7.508989 7.869141 24 C 8.701034 6.691049 6.546008 6.559000 6.807611 25 C 7.655368 5.490844 5.291787 5.200808 5.507417 26 C 3.285394 2.527529 1.516868 2.516051 3.004685 27 C 4.012957 3.634663 2.525448 3.555497 3.569366 28 C 4.594263 4.770253 3.793312 4.696532 4.573522 29 C 4.610224 5.105791 4.333937 5.072113 5.081781 30 C 3.982734 4.384469 3.832075 4.406080 4.702688 31 C 3.267994 3.082677 2.547076 3.133268 3.707955 32 H 3.122398 4.452602 5.121445 6.637239 7.566273 33 H 1.077265 2.825046 3.696275 4.708095 5.894008 34 H 4.693607 2.632547 1.919702 2.485204 3.015898 35 H 4.637692 2.754617 2.157689 1.089726 2.154199 36 H 7.921223 5.584555 5.822975 4.937064 5.689258 37 H 8.699838 6.482695 6.813199 6.306012 7.011209 38 H 10.306174 8.250330 8.534681 8.253749 8.806863 39 H 9.006957 7.137766 6.876259 7.026586 7.142734 40 H 7.115721 4.987036 4.558878 4.567104 4.734433 41 H 4.517761 3.892139 2.721473 3.781399 3.656758 42 H 5.433601 6.152781 5.413272 6.115519 6.038221 43 H 4.441315 5.042813 4.676275 5.094425 5.453782 44 H 2.642317 1.086435 2.182589 2.664608 4.135038 45 H 3.274049 1.087406 2.157156 2.844980 4.211322 46 H 6.178735 4.173371 2.770776 2.157402 1.088295 47 H 6.753100 4.686827 3.498804 2.163998 1.088418 48 H 5.816556 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598631 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713988 3.015914 2.496426 3.708662 1.398727 22 C 5.964504 4.393016 3.763987 2.446815 2.417087 23 C 6.305803 5.195765 4.257615 1.427237 2.791573 24 C 5.520896 4.937783 3.753298 2.446975 2.417453 25 C 4.140232 3.760639 2.478907 3.709736 1.398107 26 C 3.835227 6.192166 5.724319 10.263400 6.737373 27 C 4.829022 7.189602 6.533417 10.541569 7.367422 28 C 6.072251 8.468130 7.877778 11.884948 8.743557 29 C 6.522444 8.910950 8.509079 12.905196 9.520549 30 C 5.828074 8.133094 7.910509 12.686974 9.048362 31 C 4.498947 6.780106 6.559996 11.430308 7.715596 32 H 7.054993 8.491501 7.722537 10.091717 8.026191 33 H 5.476288 7.188372 7.020947 11.444621 8.013703 34 H 2.477795 4.222194 3.211613 7.092535 3.809384 35 H 2.117408 4.259054 4.326420 9.774868 5.691087 36 H 3.478919 1.076091 2.207046 6.598471 2.933861 37 H 4.824924 2.719831 2.721746 4.570932 2.155494 38 H 6.851604 5.051567 4.634997 2.666802 3.396735 39 H 6.157434 5.875399 4.619373 2.667673 3.397083 40 H 3.755494 4.031174 2.676362 4.581131 2.144025 41 H 4.849687 7.105759 6.273065 9.809495 6.926046 42 H 7.579713 9.970716 9.581139 13.927790 10.589093 43 H 6.472939 8.681437 8.600562 13.558820 9.809223 44 H 3.045696 4.663165 4.600440 9.538717 5.745209 45 H 2.629417 3.927524 3.453230 7.856572 4.313504 46 H 2.745255 4.784260 4.142021 8.473445 5.015589 47 H 2.699370 4.527238 4.395814 9.380050 5.560164 48 H 3.427709 5.714055 5.375582 10.150992 6.475626 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404398 1.382375 0.000000 26 C 8.015915 9.055270 9.003814 7.891226 6.680173 27 C 8.708984 9.622366 9.375598 8.147222 7.054301 28 C 10.085918 11.003947 10.739458 9.492772 8.420467 29 C 10.820851 11.835734 11.699297 10.512284 9.362619 30 C 10.278495 11.387199 11.411158 10.322169 9.090525 31 C 8.922173 10.050158 10.129325 9.089876 7.830297 32 H 8.945936 9.509473 9.230351 8.339557 7.699722 33 H 8.979026 10.029845 10.218235 9.385262 8.257444 34 H 5.153461 6.031270 5.848693 4.709232 3.525514 35 H 6.801677 8.063666 8.378199 7.512117 6.140202 36 H 2.910887 4.235712 5.266986 5.287554 4.292793 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150517 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136880 1.079676 41 H 8.290057 9.091654 8.712544 7.427737 6.432345 42 H 11.895519 12.901774 12.739632 11.533210 10.403158 43 H 10.988171 12.147130 12.256041 11.217124 9.955619 44 H 6.706060 7.876870 8.209136 7.450283 6.202380 45 H 5.305816 6.352974 6.569286 5.800818 4.634857 46 H 6.365117 7.340208 7.213001 6.060432 4.840762 47 H 6.750575 7.894997 8.042815 7.080928 5.780472 48 H 7.781868 8.869198 8.853060 7.736144 6.466576 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385750 1.380328 32 H 5.149632 5.149245 5.730208 6.281047 6.275909 33 H 3.380908 4.288210 4.715979 4.429863 3.545401 34 H 3.182047 3.591197 4.972925 5.854771 5.615181 35 H 2.708618 3.937672 4.875912 4.948124 4.036925 36 H 7.235135 8.258239 9.529977 9.937618 9.111302 37 H 8.324007 9.154094 10.513248 11.133285 10.468579 38 H 10.034920 10.648854 12.031296 12.830921 12.334194 39 H 8.109387 8.183243 9.480706 10.594524 10.544397 40 H 5.853419 6.107300 7.455452 8.452908 8.277072 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400768 3.862819 3.371301 2.159251 1.079847 44 H 2.896232 4.194360 5.172795 5.233393 4.260441 45 H 3.444035 4.433393 5.669205 6.124979 5.452128 46 H 3.360002 3.612945 4.718057 5.485953 5.324528 47 H 3.996494 4.612448 5.524006 5.913596 5.448412 48 H 2.664218 3.039704 3.796368 4.215545 3.950409 31 32 33 34 35 31 C 0.000000 32 H 5.733498 0.000000 33 H 2.922996 4.152119 0.000000 34 H 4.416674 5.373879 5.236175 0.000000 35 H 2.802295 7.008362 4.401453 3.493622 0.000000 36 H 7.761633 9.337874 8.024387 5.258284 5.199080 37 H 9.094293 9.389672 9.049174 5.699778 6.827050 38 H 10.982684 10.326608 10.833266 7.060559 8.936080 39 H 9.384631 8.349563 9.759145 4.970014 8.039357 40 H 7.073584 7.171809 7.730675 2.701206 5.585698 41 H 3.358152 5.069561 4.986151 3.153178 4.414158 42 H 3.376682 6.966420 5.203440 6.903963 5.945640 43 H 2.129215 6.955989 3.776893 6.532769 4.528227 44 H 2.969387 5.152374 2.546137 3.532452 2.452460 45 H 4.131319 4.677432 3.708986 2.391554 3.254598 46 H 4.352972 7.437633 6.384538 2.558641 3.053945 47 H 4.501066 8.581889 6.690654 3.844829 2.509811 48 H 3.199775 7.601573 5.768422 3.657283 2.478302 36 37 38 39 40 36 H 0.000000 37 H 2.266487 0.000000 38 H 4.687848 2.450183 0.000000 39 H 6.302272 4.943056 4.290438 0.000000 40 H 4.766388 4.285163 4.942096 2.466783 0.000000 41 H 8.179009 8.846178 10.141879 7.359676 5.433479 42 H 10.992790 12.211369 13.901714 11.576811 9.474463 43 H 9.606769 11.093488 13.060349 11.493224 9.188452 44 H 5.523682 6.714037 8.682950 7.990019 5.784090 45 H 4.824704 5.494419 7.201995 6.325321 4.279360 46 H 5.801815 6.805589 8.361146 6.284902 3.967184 47 H 5.430303 6.940070 8.820092 7.494068 5.126247 48 H 6.718572 8.074001 9.858507 7.989543 5.623303 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517984 0.000000 44 H 4.653853 6.242866 4.712688 0.000000 45 H 4.477378 7.181871 6.118686 1.767529 0.000000 46 H 3.373982 6.437826 6.188006 4.650860 4.329035 47 H 4.722753 6.817266 6.074882 4.768521 4.904858 48 H 3.317557 5.104877 4.705937 4.427623 4.775497 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390042 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4043452599 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3645001113 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000040 -0.000002 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 589. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2770 2659. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 589. Iteration 1 A^-1*A deviation from orthogonality is 3.92D-15 for 1365 9. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000019 0.000004293 0.000001371 2 9 0.000002448 0.000003520 0.000001621 3 9 -0.000001741 -0.000001430 -0.000000813 4 8 -0.000000884 -0.000000907 -0.000000464 5 7 0.000003854 -0.000000811 0.000000242 6 7 0.000003606 -0.000002944 -0.000000442 7 7 0.000005703 -0.000002317 0.000000105 8 7 -0.000001187 0.000000808 0.000000284 9 7 -0.000003194 -0.000006327 -0.000002689 10 6 0.000004910 -0.000003697 -0.000000179 11 6 0.000005029 -0.000000443 0.000000845 12 6 0.000002397 0.000000426 0.000000574 13 6 0.000000510 0.000000602 0.000000240 14 6 -0.000000914 0.000002494 0.000000772 15 6 -0.000002969 0.000002777 0.000000407 16 6 -0.000000853 0.000002510 0.000000585 17 6 -0.000000223 0.000002879 0.000000897 18 6 -0.000000984 0.000001093 0.000000259 19 6 -0.000002923 -0.000005046 -0.000002236 20 6 -0.000001499 -0.000000410 -0.000000402 21 6 -0.000000935 -0.000000396 -0.000000416 22 6 -0.000001351 -0.000001903 -0.000000897 23 6 -0.000002445 -0.000003448 -0.000001688 24 6 -0.000002897 -0.000003603 -0.000001689 25 6 -0.000002525 -0.000002031 -0.000001069 26 6 0.000000214 0.000000969 0.000000295 27 6 -0.000000782 -0.000000342 -0.000000284 28 6 -0.000000667 -0.000000272 -0.000000107 29 6 0.000000212 0.000001302 0.000000457 30 6 0.000001354 0.000002496 0.000001081 31 6 0.000001331 0.000002251 0.000001112 32 1 0.000005177 -0.000005146 -0.000000853 33 1 0.000005421 0.000000698 0.000001245 34 1 -0.000000994 -0.000000913 -0.000000482 35 1 -0.000000008 0.000003836 0.000001281 36 1 -0.000000130 0.000003500 0.000001161 37 1 -0.000000178 0.000000839 0.000000241 38 1 -0.000000999 -0.000001846 -0.000000819 39 1 -0.000003694 -0.000004791 -0.000002273 40 1 -0.000002865 -0.000002099 -0.000001232 41 1 -0.000001570 -0.000001518 -0.000000818 42 1 0.000000270 0.000001346 0.000000486 43 1 0.000002206 0.000003625 0.000001627 44 1 0.000003128 0.000001834 0.000001173 45 1 0.000002367 0.000000015 0.000000459 46 1 -0.000003831 0.000001502 -0.000000166 47 1 -0.000003794 0.000004040 0.000000710 48 1 -0.000003121 0.000002987 0.000000486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006327 RMS 0.000002236 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 0.000000047 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= 3.18D-12 DEPred=-1.29D-11 R=-2.46D-01 Trust test=-2.46D-01 RLast= 8.92D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-3.90217618D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052724D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002733 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 -0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65389 -0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 -0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 -0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 -0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 -0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 -0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 -0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 -0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 -0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 -0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 -0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 -0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 -0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 -0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85595 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 -0.00195 D104 3.13706 -0.00000 0.00000 -0.00000 -0.00000 3.13706 D105 0.02911 -0.00000 0.00000 -0.00000 -0.00000 0.02911 D106 -3.13400 -0.00000 0.00000 -0.00000 -0.00000 -3.13400 D107 -3.11849 0.00000 0.00000 0.00000 0.00000 -3.11849 D108 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D109 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D110 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D111 0.00276 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D112 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D113 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13831 D114 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 D115 0.00455 0.00000 0.00000 0.00000 0.00000 0.00455 D116 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D117 -0.00481 0.00000 0.00000 0.00000 0.00000 -0.00481 D118 3.13356 -0.00000 0.00000 -0.00000 -0.00000 3.13355 D119 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12212 -0.00000 0.00000 -0.00000 -0.00000 3.12212 D122 0.00185 -0.00000 0.00000 -0.00000 -0.00000 0.00185 D123 -0.01631 -0.00000 0.00000 0.00000 0.00000 -0.01631 D124 -3.13658 0.00000 0.00000 -0.00000 -0.00000 -3.13658 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=-1.568844D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901839 8.101469 6.704198 2 9 0 -1.704623 11.027362 3.033247 3 9 0 2.317926 9.179449 -0.077772 4 8 0 1.178729 8.316901 4.486447 5 7 0 1.080395 11.284857 4.982750 6 7 0 2.362987 11.070279 5.339854 7 7 0 2.165362 13.019815 4.214712 8 7 0 -0.479053 7.325821 6.511558 9 7 0 3.573586 4.012772 12.031501 10 6 0 2.969496 12.137812 4.858352 11 6 0 0.983819 12.443675 4.310772 12 6 0 0.046626 10.313041 5.239233 13 6 0 0.063801 9.133617 4.237087 14 6 0 -1.256563 8.316967 4.394165 15 6 0 -1.258386 7.086939 3.485864 16 6 0 -1.425892 7.893474 5.822663 17 6 0 -2.170082 7.374656 8.070926 18 6 0 -0.876431 7.028210 7.795197 19 6 0 2.818874 4.523988 11.315293 20 6 0 0.069650 6.386335 8.713029 21 6 0 -0.205987 6.278600 10.080089 22 6 0 0.689044 5.667159 10.935964 23 6 0 1.889058 5.153216 10.434088 24 6 0 2.177852 5.258763 9.070993 25 6 0 1.273023 5.869925 8.223216 26 6 0 0.190199 9.631057 2.809689 27 6 0 1.219918 9.176784 1.992222 28 6 0 1.314262 9.633885 0.690921 29 6 0 0.417207 10.536742 0.151826 30 6 0 -0.612056 11.000290 0.959353 31 6 0 -0.703511 10.541400 2.257953 32 1 0 4.029048 12.287947 4.982860 33 1 0 0.047242 12.817223 3.931581 34 1 0 1.001548 7.861354 5.326690 35 1 0 -2.084777 8.971390 4.123433 36 1 0 -2.727154 7.231291 8.980370 37 1 0 -1.121321 6.686802 10.484316 38 1 0 0.469763 5.590351 11.990852 39 1 0 3.104861 4.860934 8.684484 40 1 0 1.490008 5.946572 7.168350 41 1 0 1.939325 8.473080 2.378992 42 1 0 0.526710 10.869013 -0.869539 43 1 0 -1.338838 11.711827 0.596623 44 1 0 -0.907935 10.830786 5.206128 45 1 0 0.197126 9.919340 6.241630 46 1 0 -0.406009 6.452275 3.720471 47 1 0 -2.172325 6.512831 3.626468 48 1 0 -1.194023 7.384736 2.440857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844589 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649286 4.215697 4.782662 0.000000 5 N 5.381034 3.409280 5.618996 3.010772 0.000000 6 N 6.196261 4.676294 5.738288 3.116386 1.348558 7 N 7.487603 4.510268 5.761693 4.812971 2.185662 8 N 2.551202 5.225138 7.394478 2.798492 4.521404 9 N 9.328919 12.571098 13.225193 9.010477 10.429961 10 C 7.360148 5.139212 5.791526 4.236097 2.076466 11 C 6.299331 3.296321 5.629772 4.135108 1.343035 12 C 3.966184 2.905770 5.891891 2.415144 1.441834 13 C 3.993367 2.857065 4.868387 1.404375 2.493453 14 C 2.844226 3.065794 5.789566 2.437040 3.823110 15 C 3.753383 3.991355 5.465172 2.907490 5.033197 16 C 1.731700 4.204734 7.105283 2.957840 4.299815 17 C 1.712212 6.239961 9.476327 4.995082 5.949125 18 C 2.538590 6.273379 8.764439 4.102711 5.464254 19 C 8.172339 11.460723 12.317719 7.981817 9.425113 20 C 3.975781 7.546329 9.493915 4.777147 6.239559 21 C 4.689041 8.628709 10.861271 6.112360 7.259494 22 C 6.060376 9.844509 11.674409 6.989792 8.194659 23 C 6.749591 10.109035 11.264710 6.774062 8.244273 24 C 6.283785 9.208948 9.954462 5.600761 7.364234 25 C 4.971587 7.899450 8.997288 4.467665 6.313416 26 C 5.202647 2.364317 3.615052 2.348556 2.872229 27 C 6.351999 3.614043 2.343183 2.638608 3.661515 28 C 7.502220 4.067178 1.343407 4.019805 4.604367 29 C 7.738229 3.611850 2.346847 4.929152 4.933287 30 C 6.830044 2.344243 3.602206 4.779945 4.374139 31 C 5.527657 1.356269 4.054578 3.668433 3.340594 32 H 8.278091 6.185875 6.180671 4.913242 3.114602 33 H 6.214725 2.660759 5.870632 4.673439 2.126148 34 H 4.146277 4.754665 5.716505 0.972072 3.441639 35 H 2.843360 2.357974 6.089106 3.348225 4.013586 36 H 2.443089 7.129094 10.549791 6.052257 6.849072 37 H 4.411442 8.642866 11.384175 6.627359 7.500460 38 H 6.754415 10.701762 12.725919 8.015785 9.050622 39 H 7.106549 9.648442 9.800305 5.768640 7.685576 40 H 4.913994 7.288289 7.977671 3.592765 5.782898 41 H 6.502490 4.497863 2.584180 2.245944 3.927265 42 H 8.762176 4.498407 2.586498 5.968667 5.893113 43 H 7.264993 2.557231 4.498852 5.744075 5.027236 44 H 3.697166 2.322663 6.407238 3.345403 2.051715 45 H 3.622459 3.890769 6.706718 2.571385 2.056594 46 H 4.225120 4.805215 5.411465 2.564165 5.211199 47 H 3.539546 4.577296 6.402703 3.901768 5.932278 48 H 4.648270 3.725635 4.679560 3.268535 5.181230 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844693 6.685058 0.000000 9 N 9.800617 12.008835 7.607229 0.000000 10 C 1.318834 1.356036 6.146612 10.855195 0.000000 11 C 2.201665 1.318032 5.759851 11.721632 2.082381 12 C 2.439070 3.586825 3.289170 9.913009 3.466703 13 C 3.202033 4.418099 2.955678 9.964664 4.225426 14 C 4.645019 5.818810 2.463787 10.009262 5.716109 15 C 5.693735 6.888562 3.133568 10.287194 6.728300 16 C 4.967978 6.462352 1.301272 8.865906 6.185769 17 C 6.454850 8.095325 2.300780 7.744555 7.708667 18 C 5.732440 7.613916 1.376303 6.844106 7.037347 19 C 8.875113 11.091637 6.465482 1.159261 9.984242 20 C 6.211042 8.284319 2.455643 5.378069 7.506473 21 C 7.213158 9.244995 3.729028 4.819456 8.466440 22 C 7.956899 10.070566 4.867338 3.501111 9.165543 23 C 7.822242 10.031968 5.070937 2.586498 9.002264 24 C 6.908646 9.155193 4.228780 3.502167 8.105206 25 C 6.045287 8.245321 2.849417 4.821269 7.313463 26 C 3.632369 4.166418 4.412012 11.316105 4.266771 27 C 4.012303 4.538966 5.170779 11.532297 4.476987 28 C 4.977513 4.960443 6.513291 12.857302 5.135848 29 C 5.566539 5.072350 7.180493 13.915875 5.588290 30 C 5.295713 4.731796 6.659309 13.745452 5.415133 31 C 4.379639 4.266366 5.336992 12.507548 4.775101 32 H 2.094259 2.144530 6.876234 10.879766 1.077355 33 H 3.224549 2.146541 6.090054 12.472455 3.140075 34 H 3.485813 5.403765 1.970504 8.147481 4.730777 35 H 5.066323 5.870415 3.315025 10.915241 6.009328 36 H 7.341711 8.952945 3.340348 7.705036 8.574194 37 H 7.603997 9.498278 4.074759 5.620175 8.837408 38 H 8.823247 10.887624 5.825355 3.481972 9.999523 39 H 7.091748 9.350340 4.862274 3.484480 8.222564 40 H 5.509797 7.694859 2.492168 5.633038 6.771737 41 H 3.961268 4.908540 4.923704 10.758070 4.542988 42 H 6.478348 5.758536 8.249022 14.924085 6.354982 43 H 6.050895 5.203923 7.413686 14.634335 6.074993 44 H 3.282403 3.901271 3.764687 10.637436 4.106548 45 H 2.613200 4.194675 2.693774 8.933679 3.810658 46 H 5.622785 7.070276 2.925506 9.532133 6.709258 47 H 6.653952 7.842347 3.442654 10.483814 7.719862 48 H 5.885553 6.796039 4.133432 11.228565 6.765420 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436328 1.547783 0.000000 14 C 4.696380 2.529180 1.560433 0.000000 15 C 5.865371 3.896806 2.549785 1.529047 0.000000 16 C 5.366270 2.891886 2.504235 1.499542 2.477739 17 C 7.055551 4.643962 4.773101 3.903977 4.683670 18 C 6.702911 4.263228 4.239920 3.656831 4.326626 19 C 10.730898 8.838382 8.884824 8.882448 9.191992 20 C 7.543669 5.242787 5.251823 4.913121 5.438545 21 C 8.526946 6.306697 6.508808 6.130936 6.726422 22 C 9.481626 7.379002 7.568501 7.321339 7.830214 23 C 9.563747 7.550158 7.588016 7.508990 7.869149 24 C 8.701057 6.691057 6.546018 6.559004 6.807615 25 C 7.655394 5.490856 5.291798 5.200813 5.507419 26 C 3.285408 2.527528 1.516868 2.516052 3.004687 27 C 4.012978 3.634662 2.525448 3.555499 3.569370 28 C 4.594283 4.770251 3.793312 4.696534 4.573528 29 C 4.610236 5.105788 4.333937 5.072114 5.081787 30 C 3.982736 4.384466 3.832074 4.406080 4.702692 31 C 3.267996 3.082674 2.547075 3.133268 3.707957 32 H 3.122399 4.452602 5.121441 6.637238 7.566270 33 H 1.077265 2.825044 3.696290 4.708098 5.894020 34 H 4.693620 2.632545 1.919702 2.485206 3.015901 35 H 4.637688 2.754618 2.157690 1.089726 2.154199 36 H 7.921200 5.584545 5.822972 4.937064 5.689263 37 H 8.699762 6.482640 6.813170 6.306003 7.011222 38 H 10.306111 8.250285 8.534659 8.253744 8.806878 39 H 9.007005 7.137789 6.876278 7.026594 7.142735 40 H 7.115780 4.987073 4.558906 4.567113 4.734428 41 H 4.517787 3.892139 2.721474 3.781402 3.656762 42 H 5.433611 6.152778 5.413272 6.115520 6.038227 43 H 4.441310 5.042810 4.676274 5.094425 5.453785 44 H 2.642311 1.086435 2.182589 2.664603 4.135035 45 H 3.274045 1.087406 2.157157 2.844984 4.211324 46 H 6.178750 4.173372 2.770778 2.157402 1.088295 47 H 6.753105 4.686827 3.498805 2.163998 1.088418 48 H 5.816566 4.236164 2.804844 2.165266 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598629 5.684846 0.000000 20 C 3.586408 2.530903 1.466113 4.218809 0.000000 21 C 4.713985 3.015915 2.496425 3.708662 1.398726 22 C 5.964502 4.393017 3.763986 2.446815 2.417086 23 C 6.305803 5.195763 4.257614 1.427237 2.791572 24 C 5.520898 4.937780 3.753298 2.446975 2.417452 25 C 4.140235 3.760635 2.478907 3.709736 1.398107 26 C 3.835226 6.192163 5.724317 10.263400 6.737371 27 C 4.829024 7.189603 6.533419 10.541576 7.367426 28 C 6.072253 8.468131 7.877781 11.884956 8.743561 29 C 6.522444 8.910947 8.509078 12.905200 9.520549 30 C 5.828072 8.133088 7.910504 12.686972 9.048358 31 C 4.498945 6.780099 6.559990 11.430303 7.715591 32 H 7.055001 8.491513 7.722552 10.091744 8.026209 33 H 5.476278 7.188339 7.020924 11.444600 8.013680 34 H 2.477799 4.222196 3.211614 7.092535 3.809384 35 H 2.117408 4.259053 4.326419 9.774867 5.691085 36 H 3.478919 1.076091 2.207045 6.598467 2.933859 37 H 4.824917 2.719834 2.721744 4.570932 2.155494 38 H 6.851600 5.051569 4.634997 2.666802 3.396735 39 H 6.157437 5.875395 4.619373 2.667673 3.397083 40 H 3.755498 4.031169 2.676361 4.581131 2.144024 41 H 4.849691 7.105763 6.273071 9.809506 6.926053 42 H 7.579714 9.970713 9.581139 13.927795 10.589094 43 H 6.472936 8.681429 8.600556 13.558815 9.809217 44 H 3.045685 4.663144 4.600419 9.538695 5.745187 45 H 2.629421 3.927520 3.453220 7.856553 4.313489 46 H 2.745256 4.784266 4.142028 8.473458 5.015599 47 H 2.699373 4.527246 4.395823 9.380063 5.560175 48 H 3.427709 5.714058 5.375587 10.151001 6.475632 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015900 9.055257 9.003813 7.891239 6.680187 27 C 8.708976 9.622360 9.375604 8.147240 7.054320 28 C 10.085910 11.003942 10.739465 9.492792 8.420486 29 C 10.820838 11.835724 11.699300 10.512301 9.362635 30 C 10.278476 11.387182 11.411155 10.322181 9.090538 31 C 8.922152 10.050140 10.129320 9.089885 7.830308 32 H 8.945922 9.509464 9.230376 8.339616 7.699779 33 H 8.978968 10.029791 10.218213 9.385274 8.257458 34 H 5.153451 6.031261 5.848693 4.709244 3.525529 35 H 6.801670 8.063660 8.378197 7.512121 6.140206 36 H 2.910890 4.235713 5.266982 5.287548 4.292786 37 H 1.080678 2.126284 3.378875 3.862813 3.393044 38 H 2.140407 1.080172 2.151511 3.398985 3.862443 39 H 3.862539 3.399314 2.150516 1.080279 2.141602 40 H 3.385980 3.861934 3.384332 2.136881 1.079676 41 H 8.290055 9.091654 8.712554 7.427759 6.432366 42 H 11.895507 12.901765 12.739636 11.533228 10.403176 43 H 10.988150 12.147110 12.256036 11.217134 9.955630 44 H 6.706014 7.876827 8.209113 7.450282 6.202382 45 H 5.305776 6.352936 6.569268 5.800823 4.634868 46 H 6.365133 7.340225 7.213013 6.060437 4.840764 47 H 6.750598 7.895020 8.042828 7.080931 5.780471 48 H 7.781877 8.869208 8.853068 7.736149 6.466579 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380329 32 H 5.149612 5.149220 5.730170 6.281003 6.275868 33 H 3.380937 4.288249 4.716021 4.429900 3.545428 34 H 3.182048 3.591199 4.972928 5.854773 5.615182 35 H 2.708616 3.937671 4.875911 4.948122 4.036923 36 H 7.235131 8.258240 9.529977 9.937615 9.111295 37 H 8.323979 9.154074 10.513228 11.133259 10.468546 38 H 10.034900 10.648842 12.031284 12.830903 12.334169 39 H 8.109411 8.183272 9.480736 10.594552 10.544421 40 H 5.853448 6.107333 7.455485 8.452938 8.277100 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896234 4.194362 5.172797 5.233396 4.260443 45 H 3.444034 4.433391 5.669202 6.124976 5.452126 46 H 3.360006 3.612953 4.718066 5.485962 5.324534 47 H 3.996496 4.612452 5.524012 5.913600 5.448415 48 H 2.664220 3.039707 3.796373 4.215551 3.950414 31 32 33 34 35 31 C 0.000000 32 H 5.733468 0.000000 33 H 2.923018 4.152120 0.000000 34 H 4.416674 5.373890 5.236187 0.000000 35 H 2.802292 7.008354 4.401448 3.493624 0.000000 36 H 7.761626 9.337886 8.024349 5.258286 5.199079 37 H 9.094259 9.389630 9.049085 5.699760 6.827036 38 H 10.982658 10.326580 10.833191 7.060546 8.936072 39 H 9.384651 8.349651 9.759182 4.970033 8.039364 40 H 7.073610 7.171899 7.730723 2.701240 5.585708 41 H 3.358152 5.069545 4.986190 3.153182 4.414158 42 H 3.376682 6.966370 5.203477 6.903965 5.945638 43 H 2.129215 6.955946 3.776912 6.532769 4.528224 44 H 2.969389 5.152375 2.546127 3.532447 2.452456 45 H 4.131318 4.677438 3.708978 2.391550 3.254605 46 H 4.352977 7.437636 6.384557 2.558644 3.053945 47 H 4.501068 8.581887 6.690659 3.844833 2.509811 48 H 3.199778 7.601561 5.768441 3.657284 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266500 0.000000 38 H 4.687852 2.450184 0.000000 39 H 6.302264 4.943057 4.290438 0.000000 40 H 4.766379 4.285162 4.942096 2.466784 0.000000 41 H 8.179013 8.846165 10.141873 7.359708 5.433515 42 H 10.992787 12.211344 13.901697 11.576840 9.474493 43 H 9.606760 11.093452 13.060320 11.493245 9.188478 44 H 5.523660 6.713971 8.682896 7.990033 5.784115 45 H 4.824699 5.494360 7.201946 6.325340 4.279396 46 H 5.801820 6.805607 8.361166 6.284903 3.967176 47 H 5.430312 6.940098 8.820120 7.494063 5.126232 48 H 6.718576 8.074010 9.858519 7.989547 5.623302 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653855 6.242868 4.712690 0.000000 45 H 4.477376 7.181868 6.118684 1.767529 0.000000 46 H 3.373990 6.437835 6.188011 4.650856 4.329036 47 H 4.722757 6.817271 6.074884 4.768516 4.904862 48 H 3.317558 5.104883 4.705942 4.427621 4.775498 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390045 0.0703934 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4046989337 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3648537821 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000043 0.000002 -0.000007 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2215 199. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3010 1522. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000017 0.000004345 0.000001575 2 9 0.000002360 0.000003541 0.000001637 3 9 -0.000001767 -0.000001435 -0.000000797 4 8 -0.000000630 -0.000001028 -0.000000486 5 7 0.000003505 -0.000001101 0.000000432 6 7 0.000003544 -0.000002787 -0.000000225 7 7 0.000005984 -0.000002289 0.000000411 8 7 -0.000001216 0.000000984 -0.000000097 9 7 -0.000003298 -0.000006300 -0.000002761 10 6 0.000004859 -0.000003486 -0.000000587 11 6 0.000005103 -0.000000878 0.000000525 12 6 0.000002510 0.000000524 0.000000624 13 6 0.000000006 0.000000830 0.000000339 14 6 -0.000000709 0.000002605 0.000000658 15 6 -0.000003078 0.000002785 0.000000410 16 6 -0.000000600 0.000002348 0.000000799 17 6 -0.000000493 0.000002949 0.000000956 18 6 -0.000001032 0.000001182 0.000000200 19 6 -0.000002822 -0.000005039 -0.000002230 20 6 -0.000001457 -0.000000481 -0.000000448 21 6 -0.000000976 -0.000000412 -0.000000203 22 6 -0.000001495 -0.000001895 -0.000000901 23 6 -0.000002352 -0.000003536 -0.000001537 24 6 -0.000002925 -0.000003512 -0.000001779 25 6 -0.000002385 -0.000002057 -0.000001195 26 6 0.000000354 0.000000801 0.000000412 27 6 -0.000000743 -0.000000427 -0.000000219 28 6 -0.000000822 -0.000000082 -0.000000299 29 6 0.000000365 0.000001165 0.000000493 30 6 0.000001344 0.000002495 0.000001137 31 6 0.000001338 0.000002354 0.000000913 32 1 0.000005128 -0.000005185 -0.000000830 33 1 0.000005390 0.000000909 0.000001225 34 1 -0.000001035 -0.000000932 -0.000000505 35 1 -0.000000012 0.000003767 0.000001310 36 1 -0.000000134 0.000003471 0.000001159 37 1 -0.000000177 0.000000765 0.000000244 38 1 -0.000001027 -0.000001867 -0.000000810 39 1 -0.000003642 -0.000004783 -0.000002297 40 1 -0.000002842 -0.000002081 -0.000001209 41 1 -0.000001569 -0.000001514 -0.000000766 42 1 0.000000271 0.000001327 0.000000523 43 1 0.000002178 0.000003639 0.000001630 44 1 0.000003246 0.000001854 0.000001216 45 1 0.000002388 -0.000000026 0.000000384 46 1 -0.000003790 0.000001503 -0.000000166 47 1 -0.000003746 0.000004070 0.000000711 48 1 -0.000003082 0.000002924 0.000000426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006300 RMS 0.000002236 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 0.000000051 Search for a local minimum. Step number 235 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 235 DE= 1.36D-12 DEPred=-1.57D-11 R=-8.70D-02 Trust test=-8.70D-02 RLast= 9.85D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-4.50824654D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052726D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002901 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 -0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 -0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65389 R6 1.83695 0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 -0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 -0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 -0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 -0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 -0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 -0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 -0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 -0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 -0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 -0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 -0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85595 -0.00000 0.00000 -0.00000 -0.00000 1.85595 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12652 -0.00000 0.00000 -0.00000 -0.00000 2.12652 A5 2.23828 0.00000 0.00000 0.00000 0.00000 2.23828 A6 1.78433 0.00000 0.00000 0.00000 0.00000 1.78433 A7 1.78512 0.00000 0.00000 0.00000 0.00000 1.78512 A8 1.95843 0.00000 0.00000 0.00000 0.00000 1.95843 A9 2.01205 0.00000 0.00000 -0.00000 -0.00000 2.01205 A10 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A11 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A12 1.92748 0.00000 0.00000 0.00000 0.00000 1.92748 A13 2.13866 0.00000 0.00000 0.00000 0.00000 2.13866 A14 2.21698 -0.00000 0.00000 -0.00000 -0.00000 2.21698 A15 1.97194 -0.00000 0.00000 -0.00000 -0.00000 1.97194 A16 1.87898 0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.88470 0.00000 0.00000 -0.00000 -0.00000 1.88470 A18 1.93174 0.00000 0.00000 0.00000 0.00000 1.93174 A19 1.89592 0.00000 0.00000 -0.00000 -0.00000 1.89592 A20 1.89888 -0.00000 0.00000 0.00000 0.00000 1.89888 A21 1.91452 0.00000 0.00000 -0.00000 -0.00000 1.91452 A22 1.92787 -0.00000 0.00000 0.00000 0.00000 1.92787 A23 1.86674 -0.00000 0.00000 -0.00000 -0.00000 1.86674 A24 1.90099 0.00000 0.00000 0.00000 0.00000 1.90099 A25 1.93940 -0.00000 0.00000 0.00000 0.00000 1.93940 A26 1.91438 -0.00000 0.00000 -0.00000 -0.00000 1.91438 A27 1.94144 -0.00000 0.00000 0.00000 0.00000 1.94144 A28 1.91691 0.00000 0.00000 0.00000 0.00000 1.91691 A29 1.87947 0.00000 0.00000 0.00000 0.00000 1.87947 A30 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A31 1.91199 0.00000 0.00000 0.00000 0.00000 1.91199 A32 1.89700 0.00000 0.00000 0.00000 0.00000 1.89700 A33 1.91786 -0.00000 0.00000 -0.00000 -0.00000 1.91786 A34 1.92685 -0.00000 0.00000 -0.00000 -0.00000 1.92685 A35 1.92851 0.00000 0.00000 0.00000 0.00000 1.92852 A36 1.89886 0.00000 0.00000 0.00000 0.00000 1.89886 A37 1.89673 -0.00000 0.00000 -0.00000 -0.00000 1.89673 A38 1.89439 -0.00000 0.00000 0.00000 0.00000 1.89439 A39 1.98566 0.00000 0.00000 -0.00000 -0.00000 1.98566 A40 2.14989 0.00000 0.00000 0.00000 0.00000 2.14989 A41 2.14761 -0.00000 0.00000 -0.00000 -0.00000 2.14761 A42 1.92937 -0.00000 0.00000 0.00000 0.00000 1.92937 A43 2.10589 0.00000 0.00000 -0.00000 -0.00000 2.10588 A44 2.24779 0.00000 0.00000 0.00000 0.00000 2.24780 A45 1.98937 0.00000 0.00000 -0.00000 -0.00000 1.98937 A46 2.08545 -0.00000 0.00000 -0.00000 -0.00000 2.08545 A47 2.20833 0.00000 0.00000 0.00000 0.00000 2.20833 A48 2.11579 0.00000 0.00000 0.00000 0.00000 2.11579 A49 2.09186 -0.00000 0.00000 0.00000 0.00000 2.09186 A50 2.07553 0.00000 0.00000 -0.00000 -0.00000 2.07553 A51 2.10838 -0.00000 0.00000 0.00000 0.00000 2.10838 A52 2.09833 0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07639 -0.00000 0.00000 -0.00000 -0.00000 2.07639 A54 2.09019 -0.00000 0.00000 0.00000 0.00000 2.09019 A55 2.10031 -0.00000 0.00000 -0.00000 -0.00000 2.10031 A56 2.09266 0.00000 0.00000 0.00000 0.00000 2.09266 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09549 -0.00000 0.00000 0.00000 0.00000 2.09549 A59 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A60 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A61 2.09272 -0.00000 0.00000 0.00000 0.00000 2.09272 A62 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A63 2.10810 -0.00000 0.00000 0.00000 0.00000 2.10810 A64 2.08179 0.00000 0.00000 0.00000 0.00000 2.08179 A65 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A66 2.10319 -0.00000 0.00000 -0.00000 -0.00000 2.10319 A67 2.13501 0.00000 0.00000 0.00000 0.00000 2.13501 A68 2.04497 -0.00000 0.00000 -0.00000 -0.00000 2.04497 A69 2.08945 -0.00000 0.00000 -0.00000 -0.00000 2.08945 A70 2.09013 -0.00000 0.00000 -0.00000 -0.00000 2.09013 A71 2.10361 0.00000 0.00000 0.00000 0.00000 2.10361 A72 2.06888 -0.00000 0.00000 -0.00000 -0.00000 2.06888 A73 2.07449 -0.00000 0.00000 0.00000 0.00000 2.07449 A74 2.13982 0.00000 0.00000 0.00000 0.00000 2.13982 A75 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 A76 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A77 2.12099 -0.00000 0.00000 0.00000 0.00000 2.12099 A78 2.07770 -0.00000 0.00000 -0.00000 -0.00000 2.07770 A79 2.12204 0.00000 0.00000 0.00000 0.00000 2.12204 A80 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A81 2.07417 0.00000 0.00000 -0.00000 -0.00000 2.07417 A82 2.05734 -0.00000 0.00000 -0.00000 -0.00000 2.05734 A83 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A84 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D2 3.13329 -0.00000 0.00000 -0.00001 -0.00001 3.13328 D3 0.00539 0.00000 0.00000 0.00000 0.00000 0.00539 D4 -3.11981 0.00000 0.00000 -0.00000 -0.00000 -3.11981 D5 1.23305 0.00000 0.00000 0.00001 0.00001 1.23306 D6 -0.86260 -0.00000 0.00000 0.00001 0.00001 -0.86259 D7 -2.94506 0.00000 0.00000 0.00001 0.00001 -2.94505 D8 0.00640 -0.00000 0.00000 0.00000 0.00000 0.00640 D9 3.07635 -0.00000 0.00000 -0.00000 -0.00000 3.07635 D10 -0.00823 -0.00000 0.00000 -0.00000 -0.00000 -0.00823 D11 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D102 -0.01043 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D103 -0.00195 -0.00000 0.00000 0.00000 0.00000 -0.00195 D104 3.13706 -0.00000 0.00000 0.00000 0.00000 3.13706 D105 0.02911 -0.00000 0.00000 0.00000 0.00000 0.02911 D106 -3.13400 0.00000 0.00000 0.00000 0.00000 -3.13400 D107 -3.11849 -0.00000 0.00000 -0.00000 -0.00000 -3.11849 D108 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D109 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D110 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D111 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D112 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D113 -3.13831 -0.00000 0.00000 -0.00000 -0.00000 -3.13831 D114 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00169 D115 0.00455 -0.00000 0.00000 -0.00000 -0.00000 0.00455 D116 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D117 -0.00481 -0.00000 0.00000 -0.00000 -0.00000 -0.00481 D118 3.13355 0.00000 0.00000 0.00000 0.00000 3.13356 D119 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12212 0.00000 0.00000 0.00000 0.00000 3.12212 D122 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D123 -0.01631 0.00000 0.00000 -0.00000 -0.00000 -0.01631 D124 -3.13658 -0.00000 0.00000 0.00000 0.00000 -3.13658 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 0.000029 0.000004 NO Predicted change in Energy=-1.845882D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901838 8.101485 6.704210 2 9 0 -1.704630 11.027364 3.033235 3 9 0 2.317919 9.179427 -0.077770 4 8 0 1.178726 8.316918 4.486456 5 7 0 1.080397 11.284865 4.982749 6 7 0 2.362980 11.070291 5.339891 7 7 0 2.165392 13.019800 4.214694 8 7 0 -0.479054 7.325833 6.511565 9 7 0 3.573591 4.012755 12.031484 10 6 0 2.969506 12.137809 4.858376 11 6 0 0.983844 12.443667 4.310738 12 6 0 0.046619 10.313060 5.239229 13 6 0 0.063795 9.133630 4.237090 14 6 0 -1.256567 8.316978 4.394173 15 6 0 -1.258388 7.086946 3.485877 16 6 0 -1.425893 7.893488 5.822673 17 6 0 -2.170081 7.374666 8.070934 18 6 0 -0.876431 7.028217 7.795203 19 6 0 2.818879 4.523975 11.315281 20 6 0 0.069650 6.386336 8.713030 21 6 0 -0.206003 6.278555 10.080084 22 6 0 0.689029 5.667110 10.935955 23 6 0 1.889062 5.153208 10.434081 24 6 0 2.177873 5.258800 9.070993 25 6 0 1.273042 5.869966 8.223221 26 6 0 0.190193 9.631059 2.809688 27 6 0 1.219912 9.176779 1.992225 28 6 0 1.314255 9.633870 0.690920 29 6 0 0.417200 10.536721 0.151818 30 6 0 -0.612064 11.000275 0.959341 31 6 0 -0.703518 10.541396 2.257945 32 1 0 4.029055 12.287942 4.982906 33 1 0 0.047278 12.817211 3.931517 34 1 0 1.001543 7.861371 5.326698 35 1 0 -2.084783 8.971398 4.123439 36 1 0 -2.727152 7.231300 8.980379 37 1 0 -1.121353 6.686723 10.484311 38 1 0 0.469734 5.590266 11.990837 39 1 0 3.104896 4.861003 8.684485 40 1 0 1.490041 5.946647 7.168360 41 1 0 1.939320 8.473079 2.379001 42 1 0 0.526703 10.868982 -0.869551 43 1 0 -1.338846 11.711809 0.596605 44 1 0 -0.907938 10.830810 5.206114 45 1 0 0.197110 9.919362 6.241629 46 1 0 -0.406008 6.452286 3.720485 47 1 0 -2.172325 6.512836 3.626485 48 1 0 -1.194028 7.384738 2.440868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844599 0.000000 3 F 8.625722 5.410557 0.000000 4 O 4.649285 4.215698 4.782660 0.000000 5 N 5.381035 3.409295 5.619002 3.010762 0.000000 6 N 6.196248 4.676318 5.738331 3.116388 1.348558 7 N 7.487612 4.510290 5.761681 4.812947 2.185662 8 N 2.551202 5.225146 7.394471 2.798491 4.521405 9 N 9.328920 12.571112 13.225175 9.010475 10.429970 10 C 7.360142 5.139239 5.791556 4.236086 2.076466 11 C 6.299347 3.296335 5.629744 4.135083 1.343035 12 C 3.966186 2.905772 5.891893 2.415143 1.441834 13 C 3.993367 2.857066 4.868387 1.404376 2.493452 14 C 2.844227 3.065796 5.789563 2.437040 3.823111 15 C 3.753384 3.991354 5.465165 2.907492 5.033197 16 C 1.731700 4.204740 7.105279 2.957838 4.299814 17 C 1.712212 6.239973 9.476322 4.995081 5.949131 18 C 2.538591 6.273391 8.764433 4.102710 5.464259 19 C 8.172340 11.460737 12.317702 7.981815 9.425121 20 C 3.975781 7.546342 9.493905 4.777146 6.239567 21 C 4.689042 8.628739 10.861272 6.112370 7.259530 22 C 6.060377 9.844537 11.674407 6.989801 8.194693 23 C 6.749593 10.109048 11.264696 6.774060 8.244282 24 C 6.283787 9.208945 9.954435 5.600746 7.364214 25 C 4.971589 7.899445 8.997263 4.467649 6.313391 26 C 5.202649 2.364317 3.615052 2.348555 2.872235 27 C 6.351998 3.614043 2.343183 2.638606 3.661519 28 C 7.502220 4.067178 1.343407 4.019804 4.604376 29 C 7.738232 3.611850 2.346847 4.929151 4.933300 30 C 6.830050 2.344242 3.602206 4.779945 4.374155 31 C 5.527663 1.356269 4.054578 3.668433 3.340608 32 H 8.278079 6.185905 6.180719 4.913234 3.114602 33 H 6.214756 2.660761 5.870577 4.673411 2.126149 34 H 4.146273 4.754667 5.716501 0.972072 3.441632 35 H 2.843362 2.357978 6.089107 3.348225 4.013591 36 H 2.443089 7.129108 10.549787 6.052255 6.849078 37 H 4.411444 8.642911 11.384187 6.627380 7.500520 38 H 6.754416 10.701800 12.725923 8.015799 9.050672 39 H 7.106551 9.648429 9.800267 5.768616 7.685535 40 H 4.913996 7.288269 7.977634 3.592730 5.782843 41 H 6.502486 4.497862 2.584180 2.245942 3.927263 42 H 8.762180 4.498407 2.586498 5.968666 5.893127 43 H 7.265000 2.557231 4.498852 5.744074 5.027254 44 H 3.697181 2.322662 6.407234 3.345404 2.051715 45 H 3.622449 3.890768 6.706723 2.571387 2.056592 46 H 4.225120 4.805213 5.411453 2.564166 5.211194 47 H 3.539546 4.577297 6.402695 3.901769 5.932277 48 H 4.648271 3.725633 4.679554 3.268539 5.181232 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844682 6.685055 0.000000 9 N 9.800604 12.008834 7.607229 0.000000 10 C 1.318834 1.356036 6.146601 10.855179 0.000000 11 C 2.201665 1.318032 5.759855 11.721646 2.082380 12 C 2.439070 3.586825 3.289178 9.913028 3.466702 13 C 3.202043 4.418091 2.955680 9.964668 4.225428 14 C 4.645022 5.818809 2.463786 10.009260 5.716110 15 C 5.693743 6.888555 3.133563 10.287181 6.728302 16 C 4.967969 6.462352 1.301272 8.865906 6.185762 17 C 6.454834 8.095335 2.300780 7.744557 7.708658 18 C 5.732426 7.613921 1.376304 6.844106 7.037337 19 C 8.875099 11.091637 6.465482 1.159261 9.984226 20 C 6.211028 8.284322 2.455643 5.378070 7.506461 21 C 7.213171 9.245036 3.729031 4.819456 8.466460 22 C 7.956910 10.070602 4.867341 3.501111 9.165559 23 C 7.822228 10.031969 5.070938 2.586498 9.002250 24 C 6.908605 9.155158 4.228777 3.502167 8.105158 25 C 6.045241 8.245284 2.849413 4.821269 7.313414 26 C 3.632398 4.166415 4.412012 11.316106 4.266789 27 C 4.012338 4.538954 5.170775 11.532289 4.477007 28 C 4.977556 4.960437 6.513286 12.857291 5.135879 29 C 5.566584 5.072358 7.180491 13.915870 5.588330 30 C 5.295753 4.731814 6.659310 13.745455 5.415173 31 C 4.379672 4.266379 5.336995 12.507554 4.775131 32 H 2.094258 2.144530 6.876218 10.879735 1.077355 33 H 3.224549 2.146541 6.090066 12.472482 3.140075 34 H 3.485808 5.403747 1.970502 8.147481 4.730764 35 H 5.066330 5.870423 3.315025 10.915242 6.009336 36 H 7.341693 8.952959 3.340348 7.705040 8.574185 37 H 7.604032 9.498350 4.074766 5.620174 8.837455 38 H 8.823273 10.887682 5.825359 3.481972 9.999559 39 H 7.091686 9.350276 4.862269 3.484480 8.222490 40 H 5.509723 7.694786 2.492161 5.633037 6.771656 41 H 3.961296 4.908517 4.923697 10.758056 4.542997 42 H 6.478395 5.758546 8.249019 14.924078 6.355025 43 H 6.050935 5.203949 7.413689 14.634341 6.075036 44 H 3.282400 3.901275 3.764706 10.637465 4.106548 45 H 2.613190 4.194676 2.693781 8.933704 3.810652 46 H 5.622788 7.070260 2.925499 9.532116 6.709252 47 H 6.653957 7.842343 3.442646 10.483795 7.719863 48 H 5.885571 6.796034 4.133428 11.228552 6.765430 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436315 1.547783 0.000000 14 C 4.696377 2.529180 1.560432 0.000000 15 C 5.865361 3.896806 2.549785 1.529047 0.000000 16 C 5.366274 2.891889 2.504235 1.499542 2.477738 17 C 7.055571 4.643972 4.773103 3.903977 4.683665 18 C 6.702926 4.263240 4.239924 3.656831 4.326620 19 C 10.730912 8.838401 8.884828 8.882447 9.191980 20 C 7.543684 5.242803 5.251827 4.913121 5.438536 21 C 8.526997 6.306736 6.508825 6.130940 6.726409 22 C 9.481673 7.379039 7.568517 7.321342 7.830200 23 C 9.563762 7.550176 7.588020 7.508989 7.869138 24 C 8.701036 6.691054 6.546009 6.558999 6.807608 25 C 7.655371 5.490847 5.291787 5.200807 5.507413 26 C 3.285391 2.527529 1.516868 2.516051 3.004684 27 C 4.012952 3.634664 2.525448 3.555497 3.569365 28 C 4.594259 4.770253 3.793312 4.696532 4.573521 29 C 4.610222 5.105791 4.333937 5.072113 5.081780 30 C 3.982734 4.384469 3.832074 4.406080 4.702687 31 C 3.267994 3.082677 2.547075 3.133268 3.707954 32 H 3.122398 4.452602 5.121447 6.637240 7.566274 33 H 1.077265 2.825046 3.696271 4.708095 5.894005 34 H 4.693604 2.632548 1.919702 2.485204 3.015898 35 H 4.637694 2.754617 2.157689 1.089726 2.154199 36 H 7.921225 5.584555 5.822974 4.937064 5.689258 37 H 8.699842 6.482697 6.813200 6.306013 7.011208 38 H 10.306178 8.250334 8.534681 8.253749 8.806861 39 H 9.006959 7.137771 6.876260 7.026585 7.142730 40 H 7.115722 4.987040 4.558878 4.567103 4.734429 41 H 4.517755 3.892139 2.721473 3.781399 3.656757 42 H 5.433599 6.152781 5.413272 6.115518 6.038220 43 H 4.441316 5.042813 4.676275 5.094425 5.453781 44 H 2.642318 1.086435 2.182589 2.664609 4.135039 45 H 3.274050 1.087406 2.157156 2.844979 4.211321 46 H 6.178732 4.173372 2.770776 2.157402 1.088295 47 H 6.753100 4.686827 3.498804 2.163998 1.088418 48 H 5.816554 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598631 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713988 3.015914 2.496426 3.708662 1.398727 22 C 5.964504 4.393017 3.763987 2.446815 2.417087 23 C 6.305803 5.195765 4.257615 1.427237 2.791573 24 C 5.520896 4.937783 3.753298 2.446975 2.417453 25 C 4.140232 3.760639 2.478907 3.709736 1.398107 26 C 3.835226 6.192165 5.724319 10.263401 6.737373 27 C 4.829021 7.189601 6.533416 10.541567 7.367421 28 C 6.072251 8.468130 7.877778 11.884947 8.743556 29 C 6.522443 8.910950 8.509079 12.905196 9.520548 30 C 5.828074 8.133095 7.910509 12.686975 9.048363 31 C 4.498947 6.780106 6.559997 11.430309 7.715597 32 H 7.054991 8.491495 7.722533 10.091713 8.026186 33 H 5.476290 7.188376 7.020951 11.444627 8.013708 34 H 2.477795 4.222193 3.211612 7.092535 3.809383 35 H 2.117408 4.259055 4.326421 9.774868 5.691087 36 H 3.478919 1.076091 2.207046 6.598472 2.933861 37 H 4.824925 2.719831 2.721747 4.570932 2.155494 38 H 6.851604 5.051567 4.634997 2.666802 3.396735 39 H 6.157433 5.875399 4.619373 2.667673 3.397083 40 H 3.755494 4.031174 2.676362 4.581131 2.144025 41 H 4.849687 7.105758 6.273064 9.809492 6.926044 42 H 7.579713 9.970715 9.581139 13.927789 10.589092 43 H 6.472939 8.681438 8.600563 13.558821 9.809224 44 H 3.045699 4.663168 4.600444 9.538723 5.745214 45 H 2.629416 3.927522 3.453231 7.856578 4.313507 46 H 2.745255 4.784260 4.142020 8.473441 5.015587 47 H 2.699370 4.527238 4.395813 9.380045 5.560161 48 H 3.427709 5.714055 5.375582 10.150989 6.475624 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404398 1.382375 0.000000 26 C 8.015915 9.055271 9.003814 7.891226 6.680173 27 C 8.708983 9.622365 9.375597 8.147220 7.054299 28 C 10.085917 11.003946 10.739457 9.492770 8.420465 29 C 10.820851 11.835734 11.699296 10.512283 9.362618 30 C 10.278496 11.387200 11.411158 10.322169 9.090525 31 C 8.922174 10.050159 10.129326 9.089876 7.830298 32 H 8.945930 9.509467 9.230347 8.339554 7.699719 33 H 8.979033 10.029852 10.218241 9.385266 8.257447 34 H 5.153460 6.031269 5.848693 4.709233 3.525514 35 H 6.801678 8.063666 8.378199 7.512117 6.140201 36 H 2.910887 4.235712 5.266987 5.287554 4.292793 37 H 1.080678 2.126282 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399314 2.150517 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136880 1.079676 41 H 8.290056 9.091652 8.712542 7.427735 6.432342 42 H 11.895519 12.901774 12.739631 11.533209 10.403157 43 H 10.988173 12.147132 12.256042 11.217124 9.955619 44 H 6.706065 7.876876 8.209142 7.450289 6.202385 45 H 5.305819 6.352978 6.569291 5.800824 4.634862 46 H 6.365114 7.340205 7.212997 6.060427 4.840758 47 H 6.750573 7.894994 8.042811 7.080924 5.780468 48 H 7.781866 8.869196 8.853057 7.736141 6.466573 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385749 1.380328 32 H 5.149637 5.149251 5.730217 6.281058 6.275918 33 H 3.380901 4.288201 4.715969 4.429854 3.545395 34 H 3.182046 3.591196 4.972924 5.854770 5.615181 35 H 2.708618 3.937672 4.875912 4.948124 4.036925 36 H 7.235134 8.258238 9.529976 9.937618 9.111302 37 H 8.324007 9.154093 10.513248 11.133285 10.468580 38 H 10.034920 10.648853 12.031295 12.830921 12.334196 39 H 8.109387 8.183241 9.480704 10.594522 10.544397 40 H 5.853419 6.107298 7.455450 8.452906 8.277072 41 H 2.141461 1.078118 2.141906 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400768 3.862819 3.371301 2.159251 1.079847 44 H 2.896231 4.194359 5.172793 5.233392 4.260440 45 H 3.444036 4.433394 5.669206 6.124979 5.452128 46 H 3.360001 3.612944 4.718056 5.485952 5.324527 47 H 3.996494 4.612447 5.524006 5.913595 5.448411 48 H 2.664218 3.039704 3.796367 4.215543 3.950407 31 32 33 34 35 31 C 0.000000 32 H 5.733505 0.000000 33 H 2.922991 4.152119 0.000000 34 H 4.416674 5.373877 5.236172 0.000000 35 H 2.802295 7.008364 4.401454 3.493622 0.000000 36 H 7.761633 9.337867 8.024392 5.258283 5.199081 37 H 9.094294 9.389665 9.049182 5.699777 6.827051 38 H 10.982686 10.326602 10.833274 7.060558 8.936081 39 H 9.384631 8.349562 9.759148 4.970014 8.039356 40 H 7.073584 7.171807 7.730677 2.701206 5.585698 41 H 3.358152 5.069565 4.986142 3.153178 4.414158 42 H 3.376682 6.966431 5.203431 6.903962 5.945640 43 H 2.129215 6.956000 3.776889 6.532769 4.528227 44 H 2.969386 5.152374 2.546139 3.532453 2.452460 45 H 4.131319 4.677431 3.708988 2.391556 3.254596 46 H 4.352971 7.437633 6.384535 2.558640 3.053945 47 H 4.501066 8.581890 6.690652 3.844828 2.509811 48 H 3.199774 7.601577 5.768418 3.657283 2.478302 36 37 38 39 40 36 H 0.000000 37 H 2.266487 0.000000 38 H 4.687848 2.450182 0.000000 39 H 6.302273 4.943056 4.290438 0.000000 40 H 4.766388 4.285163 4.942096 2.466783 0.000000 41 H 8.179008 8.846176 10.141877 7.359673 5.433477 42 H 10.992789 12.211370 13.901714 11.576809 9.474461 43 H 9.606770 11.093490 13.060351 11.493224 9.188452 44 H 5.523684 6.714042 8.682957 7.990025 5.784095 45 H 4.824701 5.494420 7.201999 6.325327 4.279365 46 H 5.801815 6.805587 8.361143 6.284897 3.967180 47 H 5.430304 6.940068 8.820089 7.494062 5.126243 48 H 6.718572 8.074000 9.858505 7.989539 5.623300 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517984 0.000000 44 H 4.653853 6.242864 4.712687 0.000000 45 H 4.477379 7.181872 6.118686 1.767529 0.000000 46 H 3.373981 6.437825 6.188004 4.650861 4.329034 47 H 4.722753 6.817265 6.074881 4.768522 4.904857 48 H 3.317557 5.104875 4.705935 4.427623 4.775497 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390042 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4042926114 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3644474637 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000047 -0.000001 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2754. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 2941 2489. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2754. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2415 95. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000023 0.000004281 0.000001359 2 9 0.000002435 0.000003547 0.000001631 3 9 -0.000001763 -0.000001416 -0.000000801 4 8 -0.000000934 -0.000000878 -0.000000422 5 7 0.000003994 -0.000000760 0.000000231 6 7 0.000003656 -0.000002976 -0.000000463 7 7 0.000005635 -0.000002317 0.000000086 8 7 -0.000001197 0.000000814 0.000000278 9 7 -0.000003223 -0.000006304 -0.000002710 10 6 0.000004887 -0.000003792 -0.000000104 11 6 0.000004971 -0.000000359 0.000000836 12 6 0.000002383 0.000000389 0.000000567 13 6 0.000000580 0.000000546 0.000000224 14 6 -0.000000930 0.000002486 0.000000808 15 6 -0.000002949 0.000002789 0.000000412 16 6 -0.000000838 0.000002496 0.000000608 17 6 -0.000000260 0.000002889 0.000000905 18 6 -0.000000963 0.000001096 0.000000201 19 6 -0.000002872 -0.000005084 -0.000002193 20 6 -0.000001478 -0.000000421 -0.000000375 21 6 -0.000000946 -0.000000393 -0.000000417 22 6 -0.000001351 -0.000001901 -0.000000902 23 6 -0.000002456 -0.000003436 -0.000001717 24 6 -0.000002899 -0.000003604 -0.000001691 25 6 -0.000002519 -0.000002039 -0.000001070 26 6 0.000000245 0.000000963 0.000000289 27 6 -0.000000757 -0.000000337 -0.000000331 28 6 -0.000000649 -0.000000307 -0.000000065 29 6 0.000000233 0.000001305 0.000000440 30 6 0.000001357 0.000002515 0.000001022 31 6 0.000001297 0.000002239 0.000001143 32 1 0.000005186 -0.000005143 -0.000000858 33 1 0.000005401 0.000000683 0.000001243 34 1 -0.000000988 -0.000000909 -0.000000482 35 1 -0.000000013 0.000003843 0.000001274 36 1 -0.000000136 0.000003504 0.000001175 37 1 -0.000000181 0.000000846 0.000000242 38 1 -0.000000999 -0.000001845 -0.000000809 39 1 -0.000003697 -0.000004790 -0.000002269 40 1 -0.000002868 -0.000002096 -0.000001228 41 1 -0.000001591 -0.000001498 -0.000000835 42 1 0.000000267 0.000001349 0.000000484 43 1 0.000002201 0.000003631 0.000001625 44 1 0.000003094 0.000001832 0.000001168 45 1 0.000002376 0.000000028 0.000000463 46 1 -0.000003839 0.000001506 -0.000000166 47 1 -0.000003799 0.000004037 0.000000710 48 1 -0.000003125 0.000002991 0.000000484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006304 RMS 0.000002237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000057 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= -2.14D-11 DEPred=-1.85D-11 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-5.75737781D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052724D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003253 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 -0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 -0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65389 -0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 -0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 -0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 -0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 -0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 -0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 -0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 -0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 -0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 -0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85595 0.00000 0.00000 0.00000 0.00000 1.85595 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12652 0.00000 0.00000 0.00000 0.00000 2.12652 A5 2.23828 -0.00000 0.00000 -0.00000 -0.00000 2.23828 A6 1.78433 -0.00000 0.00000 -0.00000 -0.00000 1.78433 A7 1.78512 0.00000 0.00000 0.00000 0.00000 1.78512 A8 1.95843 -0.00000 0.00000 -0.00000 -0.00000 1.95843 A9 2.01205 0.00000 0.00000 0.00000 0.00000 2.01205 A10 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A11 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A12 1.92748 -0.00000 0.00000 -0.00000 -0.00000 1.92748 A13 2.13866 -0.00000 0.00000 -0.00000 -0.00000 2.13866 A14 2.21698 0.00000 0.00000 0.00000 0.00000 2.21698 A15 1.97194 0.00000 0.00000 0.00000 0.00000 1.97194 A16 1.87898 -0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.88470 -0.00000 0.00000 0.00000 0.00000 1.88470 A18 1.93174 -0.00000 0.00000 -0.00000 -0.00000 1.93174 A19 1.89592 -0.00000 0.00000 0.00000 0.00000 1.89592 A20 1.89888 0.00000 0.00000 -0.00000 -0.00000 1.89888 A21 1.91452 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.338045D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901839 8.101468 6.704196 2 9 0 -1.704622 11.027362 3.033249 3 9 0 2.317927 9.179452 -0.077773 4 8 0 1.178729 8.316899 4.486446 5 7 0 1.080395 11.284855 4.982750 6 7 0 2.362988 11.070278 5.339848 7 7 0 2.165358 13.019818 4.214714 8 7 0 -0.479053 7.325819 6.511557 9 7 0 3.573586 4.012775 12.031503 10 6 0 2.969495 12.137813 4.858348 11 6 0 0.983815 12.443676 4.310777 12 6 0 0.046627 10.313039 5.239233 13 6 0 0.063802 9.133615 4.237087 14 6 0 -1.256563 8.316966 4.394164 15 6 0 -1.258386 7.086938 3.485862 16 6 0 -1.425892 7.893472 5.822662 17 6 0 -2.170082 7.374655 8.070925 18 6 0 -0.876431 7.028209 7.795196 19 6 0 2.818873 4.523990 11.315295 20 6 0 0.069649 6.386334 8.713028 21 6 0 -0.205986 6.278604 10.080089 22 6 0 0.689046 5.667164 10.935965 23 6 0 1.889058 5.153217 10.434090 24 6 0 2.177850 5.258759 9.070993 25 6 0 1.273021 5.869920 8.223216 26 6 0 0.190200 9.631056 2.809689 27 6 0 1.219918 9.176784 1.992222 28 6 0 1.314263 9.633887 0.690921 29 6 0 0.417208 10.536745 0.151827 30 6 0 -0.612055 11.000292 0.959355 31 6 0 -0.703510 10.541400 2.257954 32 1 0 4.029047 12.287948 4.982851 33 1 0 0.047236 12.817224 3.931591 34 1 0 1.001549 7.861352 5.326688 35 1 0 -2.084777 8.971389 4.123432 36 1 0 -2.727154 7.231290 8.980369 37 1 0 -1.121318 6.686810 10.484317 38 1 0 0.469766 5.590360 11.990854 39 1 0 3.104858 4.860928 8.684484 40 1 0 1.490004 5.946565 7.168349 41 1 0 1.939326 8.473079 2.378990 42 1 0 0.526712 10.869017 -0.869538 43 1 0 -1.338836 11.711830 0.596626 44 1 0 -0.907934 10.830782 5.206131 45 1 0 0.197130 9.919336 6.241630 46 1 0 -0.406009 6.452274 3.720469 47 1 0 -2.172325 6.512831 3.626466 48 1 0 -1.194023 7.384736 2.440856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844588 0.000000 3 F 8.625724 5.410557 0.000000 4 O 4.649286 4.215697 4.782663 0.000000 5 N 5.381033 3.409278 5.618995 3.010773 0.000000 6 N 6.196264 4.676290 5.738281 3.116386 1.348558 7 N 7.487601 4.510264 5.761695 4.812974 2.185662 8 N 2.551202 5.225138 7.394479 2.798492 4.521404 9 N 9.328919 12.571096 13.225195 9.010477 10.429960 10 C 7.360149 5.139207 5.791522 4.236099 2.076466 11 C 6.299329 3.296319 5.629777 4.135111 1.343035 12 C 3.966184 2.905770 5.891891 2.415144 1.441834 13 C 3.993367 2.857065 4.868387 1.404375 2.493453 14 C 2.844226 3.065794 5.789566 2.437040 3.823110 15 C 3.753383 3.991356 5.465173 2.907490 5.033197 16 C 1.731700 4.204733 7.105284 2.957840 4.299815 17 C 1.712212 6.239959 9.476328 4.995082 5.949125 18 C 2.538590 6.273377 8.764441 4.102711 5.464253 19 C 8.172339 11.460721 12.317721 7.981817 9.425111 20 C 3.975781 7.546328 9.493916 4.777148 6.239559 21 C 4.689041 8.628706 10.861271 6.112359 7.259490 22 C 6.060376 9.844505 11.674410 6.989792 8.194656 23 C 6.749591 10.109033 11.264712 6.774062 8.244272 24 C 6.283785 9.208947 9.954465 5.600762 7.364236 25 C 4.971587 7.899450 8.997291 4.467667 6.313418 26 C 5.202647 2.364317 3.615052 2.348556 2.872228 27 C 6.351999 3.614043 2.343183 2.638608 3.661515 28 C 7.502220 4.067178 1.343407 4.019806 4.604366 29 C 7.738229 3.611850 2.346847 4.929153 4.933285 30 C 6.830044 2.344243 3.602206 4.779946 4.374137 31 C 5.527656 1.356269 4.054578 3.668434 3.340592 32 H 8.278093 6.185870 6.180663 4.913244 3.114602 33 H 6.214720 2.660758 5.870641 4.673443 2.126148 34 H 4.146277 4.754665 5.716506 0.972072 3.441640 35 H 2.843360 2.357974 6.089106 3.348224 4.013585 36 H 2.443089 7.129093 10.549792 6.052257 6.849071 37 H 4.411442 8.642861 11.384174 6.627358 7.500453 38 H 6.754415 10.701758 12.725919 8.015783 9.050617 39 H 7.106549 9.648443 9.800309 5.768642 7.685580 40 H 4.913994 7.288291 7.977675 3.592768 5.782904 41 H 6.502490 4.497863 2.584180 2.245945 3.927265 42 H 8.762176 4.498407 2.586498 5.968667 5.893111 43 H 7.264992 2.557231 4.498852 5.744075 5.027233 44 H 3.697163 2.322664 6.407239 3.345403 2.051715 45 H 3.622460 3.890769 6.706718 2.571384 2.056594 46 H 4.225120 4.805216 5.411466 2.564165 5.211199 47 H 3.539546 4.577297 6.402704 3.901768 5.932277 48 H 4.648270 3.725636 4.679561 3.268535 5.181229 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844695 6.685059 0.000000 9 N 9.800619 12.008835 7.607229 0.000000 10 C 1.318834 1.356036 6.146614 10.855198 0.000000 11 C 2.201666 1.318032 5.759851 11.721630 2.082381 12 C 2.439070 3.586825 3.289168 9.913006 3.466703 13 C 3.202031 4.418100 2.955678 9.964663 4.225425 14 C 4.645018 5.818810 2.463787 10.009262 5.716108 15 C 5.693734 6.888563 3.133569 10.287196 6.728300 16 C 4.967979 6.462352 1.301272 8.865906 6.185770 17 C 6.454853 8.095323 2.300780 7.744555 7.708668 18 C 5.732443 7.613916 1.376303 6.844106 7.037349 19 C 8.875115 11.091637 6.465482 1.159261 9.984245 20 C 6.211044 8.284318 2.455643 5.378069 7.506475 21 C 7.213158 9.244991 3.729027 4.819456 8.466439 22 C 7.956899 10.070563 4.867338 3.501111 9.165543 23 C 7.822244 10.031968 5.070937 2.586498 9.002267 24 C 6.908651 9.155197 4.228780 3.502167 8.105212 25 C 6.045292 8.245325 2.849417 4.821269 7.313469 26 C 3.632365 4.166419 4.412012 11.316105 4.266768 27 C 4.012297 4.538968 5.170780 11.532298 4.476984 28 C 4.977506 4.960444 6.513292 12.857303 5.135843 29 C 5.566532 5.072349 7.180494 13.915875 5.588284 30 C 5.295706 4.731794 6.659309 13.745452 5.415127 31 C 4.379634 4.266364 5.336992 12.507547 4.775096 32 H 2.094259 2.144530 6.876236 10.879771 1.077355 33 H 3.224549 2.146541 6.090052 12.472451 3.140075 34 H 3.485814 5.403768 1.970505 8.147481 4.730779 35 H 5.066322 5.870413 3.315025 10.915241 6.009326 36 H 7.341714 8.952943 3.340348 7.705036 8.574195 37 H 7.603995 9.498271 4.074759 5.620175 8.837404 38 H 8.823245 10.887618 5.825355 3.481971 9.999521 39 H 7.091755 9.350347 4.862275 3.484480 8.222573 40 H 5.509805 7.694867 2.492169 5.633038 6.771747 41 H 3.961264 4.908544 4.923705 10.758072 4.542987 42 H 6.478340 5.758534 8.249023 14.924086 6.354975 43 H 6.050889 5.203918 7.413686 14.634335 6.074986 44 H 3.282403 3.901270 3.764684 10.637431 4.106548 45 H 2.613201 4.194675 2.693773 8.933675 3.810658 46 H 5.622784 7.070279 2.925507 9.532136 6.709258 47 H 6.653952 7.842347 3.442655 10.483817 7.719862 48 H 5.885551 6.796040 4.133432 11.228567 6.765418 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436330 1.547783 0.000000 14 C 4.696380 2.529180 1.560433 0.000000 15 C 5.865372 3.896805 2.549785 1.529047 0.000000 16 C 5.366269 2.891886 2.504235 1.499542 2.477739 17 C 7.055548 4.643961 4.773100 3.903976 4.683670 18 C 6.702909 4.263226 4.239920 3.656831 4.326627 19 C 10.730896 8.838379 8.884823 8.882448 9.191994 20 C 7.543667 5.242784 5.251822 4.913122 5.438546 21 C 8.526940 6.306692 6.508806 6.130936 6.726424 22 C 9.481621 7.378998 7.568500 7.321339 7.830216 23 C 9.563745 7.550155 7.588015 7.508990 7.869151 24 C 8.701058 6.691056 6.546018 6.559005 6.807616 25 C 7.655396 5.490855 5.291799 5.200814 5.507420 26 C 3.285410 2.527528 1.516868 2.516052 3.004688 27 C 4.012982 3.634662 2.525448 3.555499 3.569371 28 C 4.594286 4.770251 3.793312 4.696535 4.573529 29 C 4.610238 5.105788 4.333937 5.072115 5.081788 30 C 3.982737 4.384466 3.832074 4.406081 4.702693 31 C 3.267996 3.082674 2.547075 3.133268 3.707958 32 H 3.122399 4.452602 5.121440 6.637237 7.566269 33 H 1.077265 2.825044 3.696293 4.708099 5.894023 34 H 4.693622 2.632545 1.919702 2.485207 3.015901 35 H 4.637687 2.754618 2.157690 1.089726 2.154199 36 H 7.921197 5.584544 5.822972 4.937064 5.689264 37 H 8.699753 6.482633 6.813167 6.306002 7.011224 38 H 10.306104 8.250280 8.534657 8.253743 8.806880 39 H 9.007009 7.137790 6.876280 7.026595 7.142736 40 H 7.115786 4.987075 4.558908 4.567115 4.734428 41 H 4.517792 3.892139 2.721474 3.781402 3.656762 42 H 5.433613 6.152778 5.413272 6.115520 6.038228 43 H 4.441309 5.042810 4.676274 5.094425 5.453786 44 H 2.642310 1.086435 2.182589 2.664602 4.135034 45 H 3.274044 1.087406 2.157157 2.844985 4.211325 46 H 6.178753 4.173372 2.770778 2.157402 1.088295 47 H 6.753106 4.686827 3.498805 2.163998 1.088418 48 H 5.816568 4.236164 2.804844 2.165266 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598629 5.684846 0.000000 20 C 3.586408 2.530903 1.466113 4.218809 0.000000 21 C 4.713985 3.015915 2.496425 3.708662 1.398726 22 C 5.964501 4.393017 3.763986 2.446815 2.417086 23 C 6.305803 5.195763 4.257614 1.427237 2.791572 24 C 5.520898 4.937779 3.753298 2.446975 2.417452 25 C 4.140235 3.760635 2.478907 3.709736 1.398107 26 C 3.835226 6.192163 5.724317 10.263400 6.737371 27 C 4.829024 7.189604 6.533420 10.541577 7.367426 28 C 6.072254 8.468131 7.877781 11.884958 8.743562 29 C 6.522444 8.910947 8.509079 12.905201 9.520550 30 C 5.828072 8.133088 7.910504 12.686972 9.048358 31 C 4.498944 6.780098 6.559990 11.430303 7.715590 32 H 7.055002 8.491516 7.722555 10.091749 8.026213 33 H 5.476275 7.188333 7.020919 11.444596 8.013675 34 H 2.477799 4.222197 3.211615 7.092535 3.809385 35 H 2.117408 4.259053 4.326419 9.774867 5.691085 36 H 3.478919 1.076091 2.207045 6.598467 2.933859 37 H 4.824917 2.719834 2.721744 4.570933 2.155494 38 H 6.851600 5.051569 4.634997 2.666802 3.396735 39 H 6.157438 5.875395 4.619373 2.667673 3.397083 40 H 3.755499 4.031168 2.676361 4.581132 2.144024 41 H 4.849692 7.105764 6.273072 9.809508 6.926055 42 H 7.579714 9.970713 9.581139 13.927796 10.589094 43 H 6.472936 8.681428 8.600555 13.558815 9.809216 44 H 3.045682 4.663140 4.600415 9.538690 5.745182 45 H 2.629421 3.927519 3.453219 7.856550 4.313486 46 H 2.745256 4.784267 4.142029 8.473460 5.015601 47 H 2.699373 4.527247 4.395824 9.380066 5.560177 48 H 3.427709 5.714059 5.375587 10.151003 6.475633 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015898 9.055256 9.003813 7.891240 6.680189 27 C 8.708975 9.622360 9.375605 8.147242 7.054322 28 C 10.085909 11.003942 10.739466 9.492794 8.420488 29 C 10.820837 11.835723 11.699300 10.512303 9.362637 30 C 10.278474 11.387180 11.411155 10.322182 9.090539 31 C 8.922150 10.050137 10.129319 9.089886 7.830309 32 H 8.945924 9.509466 9.230381 8.339624 7.699787 33 H 8.978959 10.029782 10.218209 9.385274 8.257459 34 H 5.153450 6.031261 5.848693 4.709245 3.525531 35 H 6.801669 8.063659 8.378197 7.512121 6.140207 36 H 2.910890 4.235713 5.266982 5.287547 4.292785 37 H 1.080678 2.126284 3.378875 3.862813 3.393044 38 H 2.140407 1.080172 2.151511 3.398985 3.862443 39 H 3.862539 3.399314 2.150516 1.080279 2.141602 40 H 3.385980 3.861934 3.384332 2.136881 1.079676 41 H 8.290055 9.091655 8.712556 7.427762 6.432369 42 H 11.895506 12.901764 12.739636 11.533230 10.403178 43 H 10.988147 12.147108 12.256035 11.217135 9.955631 44 H 6.706007 7.876821 8.209108 7.450280 6.202380 45 H 5.305771 6.352931 6.569264 5.800821 4.634867 46 H 6.365135 7.340227 7.213015 6.060438 4.840765 47 H 6.750601 7.895022 8.042830 7.080932 5.780472 48 H 7.781878 8.869210 8.853070 7.736150 6.466580 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380329 32 H 5.149607 5.149215 5.730162 6.280994 6.275860 33 H 3.380942 4.288256 4.716030 4.429908 3.545434 34 H 3.182048 3.591200 4.972928 5.854773 5.615182 35 H 2.708616 3.937671 4.875911 4.948122 4.036923 36 H 7.235131 8.258240 9.529978 9.937615 9.111294 37 H 8.323976 9.154073 10.513226 11.133257 10.468543 38 H 10.034898 10.648841 12.031283 12.830901 12.334167 39 H 8.109413 8.183275 9.480740 10.594555 10.544423 40 H 5.853451 6.107337 7.455489 8.452942 8.277103 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896234 4.194362 5.172798 5.233397 4.260444 45 H 3.444034 4.433390 5.669201 6.124975 5.452126 46 H 3.360007 3.612954 4.718068 5.485963 5.324535 47 H 3.996496 4.612452 5.524013 5.913601 5.448416 48 H 2.664220 3.039708 3.796374 4.215552 3.950415 31 32 33 34 35 31 C 0.000000 32 H 5.733462 0.000000 33 H 2.923022 4.152120 0.000000 34 H 4.416674 5.373893 5.236190 0.000000 35 H 2.802292 7.008353 4.401447 3.493624 0.000000 36 H 7.761625 9.337890 8.024342 5.258287 5.199079 37 H 9.094255 9.389629 9.049073 5.699758 6.827035 38 H 10.982654 10.326580 10.833181 7.060545 8.936071 39 H 9.384653 8.349661 9.759185 4.970035 8.039365 40 H 7.073613 7.171909 7.730728 2.701243 5.585709 41 H 3.358152 5.069542 4.986198 3.153183 4.414158 42 H 3.376682 6.966360 5.203484 6.903965 5.945638 43 H 2.129216 6.955937 3.776915 6.532770 4.528224 44 H 2.969389 5.152375 2.546125 3.532446 2.452455 45 H 4.131318 4.677439 3.708976 2.391549 3.254606 46 H 4.352977 7.437636 6.384560 2.558645 3.053945 47 H 4.501068 8.581887 6.690660 3.844833 2.509811 48 H 3.199779 7.601559 5.768444 3.657284 2.478300 36 37 38 39 40 36 H 0.000000 37 H 2.266501 0.000000 38 H 4.687853 2.450184 0.000000 39 H 6.302263 4.943057 4.290438 0.000000 40 H 4.766378 4.285162 4.942096 2.466784 0.000000 41 H 8.179014 8.846164 10.141873 7.359712 5.433519 42 H 10.992786 12.211342 13.901695 11.576844 9.474497 43 H 9.606759 11.093447 13.060316 11.493247 9.188481 44 H 5.523656 6.713962 8.682888 7.990032 5.784116 45 H 4.824699 5.494354 7.201940 6.325339 4.279398 46 H 5.801821 6.805609 8.361169 6.284904 3.967176 47 H 5.430313 6.940101 8.820124 7.494064 5.126232 48 H 6.718576 8.074011 9.858521 7.989548 5.623303 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653856 6.242869 4.712691 0.000000 45 H 4.477376 7.181867 6.118684 1.767529 0.000000 46 H 3.373991 6.437837 6.188013 4.650856 4.329036 47 H 4.722758 6.817272 6.074885 4.768515 4.904863 48 H 3.317559 5.104885 4.705943 4.427621 4.775499 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390046 0.0703934 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4047517542 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3649066018 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000053 0.000001 -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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 392. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2321 101. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3442. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2749 2633. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000027 0.000004357 0.000001589 2 9 0.000002366 0.000003517 0.000001631 3 9 -0.000001752 -0.000001446 -0.000000804 4 8 -0.000000580 -0.000001056 -0.000000524 5 7 0.000003385 -0.000001164 0.000000456 6 7 0.000003487 -0.000002745 -0.000000204 7 7 0.000006060 -0.000002282 0.000000436 8 7 -0.000001213 0.000000984 -0.000000098 9 7 -0.000003278 -0.000006318 -0.000002747 10 6 0.000004880 -0.000003405 -0.000000665 11 6 0.000005148 -0.000000966 0.000000522 12 6 0.000002530 0.000000565 0.000000629 13 6 -0.000000068 0.000000881 0.000000361 14 6 -0.000000692 0.000002617 0.000000622 15 6 -0.000003098 0.000002774 0.000000408 16 6 -0.000000599 0.000002354 0.000000789 17 6 -0.000000471 0.000002947 0.000000953 18 6 -0.000001040 0.000001180 0.000000235 19 6 -0.000002856 -0.000005012 -0.000002258 20 6 -0.000001473 -0.000000476 -0.000000467 21 6 -0.000000971 -0.000000414 -0.000000200 22 6 -0.000001502 -0.000001898 -0.000000893 23 6 -0.000002344 -0.000003546 -0.000001513 24 6 -0.000002923 -0.000003506 -0.000001786 25 6 -0.000002388 -0.000002049 -0.000001199 26 6 0.000000332 0.000000796 0.000000425 27 6 -0.000000763 -0.000000434 -0.000000180 28 6 -0.000000838 -0.000000047 -0.000000345 29 6 0.000000350 0.000001157 0.000000511 30 6 0.000001341 0.000002479 0.000001186 31 6 0.000001368 0.000002371 0.000000881 32 1 0.000005119 -0.000005189 -0.000000824 33 1 0.000005402 0.000000930 0.000001223 34 1 -0.000001041 -0.000000934 -0.000000509 35 1 -0.000000008 0.000003758 0.000001316 36 1 -0.000000129 0.000003464 0.000001148 37 1 -0.000000175 0.000000757 0.000000244 38 1 -0.000001027 -0.000001871 -0.000000818 39 1 -0.000003636 -0.000004784 -0.000002299 40 1 -0.000002839 -0.000002082 -0.000001210 41 1 -0.000001549 -0.000001532 -0.000000748 42 1 0.000000274 0.000001323 0.000000526 43 1 0.000002181 0.000003635 0.000001632 44 1 0.000003278 0.000001856 0.000001222 45 1 0.000002378 -0.000000039 0.000000377 46 1 -0.000003782 0.000001499 -0.000000166 47 1 -0.000003740 0.000004074 0.000000710 48 1 -0.000003077 0.000002918 0.000000425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006318 RMS 0.000002237 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 0.000000065 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= 5.91D-12 DEPred=-2.34D-11 R=-2.53D-01 Trust test=-2.53D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-7.36957405D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052726D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003651 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 -0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65389 R6 1.83695 -0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 -0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 -0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 -0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05306 R20 2.05490 -0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 -0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 -0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 -0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 -0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 -0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 -0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 -0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85595 -0.00000 0.00000 -0.00000 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-0.01042 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D103 -0.00195 -0.00000 0.00000 0.00000 0.00000 -0.00195 D104 3.13706 -0.00000 0.00000 0.00000 0.00000 3.13706 D105 0.02911 -0.00000 0.00000 0.00000 0.00000 0.02911 D106 -3.13400 0.00000 0.00000 0.00000 0.00000 -3.13400 D107 -3.11849 -0.00000 0.00000 -0.00000 -0.00000 -3.11849 D108 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D109 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D110 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D111 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D112 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D113 -3.13831 -0.00000 0.00000 -0.00000 -0.00000 -3.13831 D114 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00169 D115 0.00455 0.00000 0.00000 -0.00000 -0.00000 0.00455 D116 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D117 -0.00481 -0.00000 0.00000 -0.00000 -0.00000 -0.00481 D118 3.13355 0.00000 0.00000 0.00000 0.00000 3.13356 D119 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12212 0.00000 0.00000 0.00000 0.00000 3.12212 D122 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D123 -0.01631 0.00000 0.00000 0.00000 0.00000 -0.01631 D124 -3.13658 -0.00000 0.00000 0.00000 0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.001022D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901838 8.101488 6.704212 2 9 0 -1.704633 11.027363 3.033232 3 9 0 2.317919 9.179424 -0.077769 4 8 0 1.178725 8.316922 4.486457 5 7 0 1.080396 11.284867 4.982749 6 7 0 2.362977 11.070295 5.339899 7 7 0 2.165396 13.019797 4.214691 8 7 0 -0.479054 7.325835 6.511566 9 7 0 3.573592 4.012749 12.031481 10 6 0 2.969506 12.137810 4.858382 11 6 0 0.983848 12.443665 4.310732 12 6 0 0.046616 10.313063 5.239228 13 6 0 0.063794 9.133632 4.237091 14 6 0 -1.256567 8.316980 4.394174 15 6 0 -1.258387 7.086947 3.485879 16 6 0 -1.425893 7.893490 5.822674 17 6 0 -2.170080 7.374668 8.070936 18 6 0 -0.876431 7.028219 7.795204 19 6 0 2.818879 4.523971 11.315278 20 6 0 0.069651 6.386337 8.713030 21 6 0 -0.206004 6.278551 10.080083 22 6 0 0.689029 5.667105 10.935953 23 6 0 1.889063 5.153206 10.434080 24 6 0 2.177874 5.258802 9.070991 25 6 0 1.273043 5.869969 8.223220 26 6 0 0.190192 9.631059 2.809688 27 6 0 1.219911 9.176779 1.992227 28 6 0 1.314255 9.633867 0.690920 29 6 0 0.417199 10.536717 0.151816 30 6 0 -0.612065 11.000272 0.959338 31 6 0 -0.703519 10.541395 2.257943 32 1 0 4.029055 12.287943 4.982918 33 1 0 0.047284 12.817209 3.931504 34 1 0 1.001542 7.861375 5.326699 35 1 0 -2.084784 8.971398 4.123440 36 1 0 -2.727151 7.231302 8.980381 37 1 0 -1.121355 6.686716 10.484311 38 1 0 0.469732 5.590257 11.990835 39 1 0 3.104898 4.861008 8.684484 40 1 0 1.490043 5.946654 7.168360 41 1 0 1.939320 8.473080 2.379004 42 1 0 0.526702 10.868977 -0.869553 43 1 0 -1.338848 11.711804 0.596601 44 1 0 -0.907940 10.830815 5.206111 45 1 0 0.197105 9.919367 6.241629 46 1 0 -0.406007 6.452287 3.720488 47 1 0 -2.172323 6.512836 3.626488 48 1 0 -1.194028 7.384737 2.440870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844599 0.000000 3 F 8.625722 5.410557 0.000000 4 O 4.649284 4.215698 4.782660 0.000000 5 N 5.381034 3.409298 5.619003 3.010760 0.000000 6 N 6.196244 4.676324 5.738340 3.116388 1.348558 7 N 7.487613 4.510295 5.761678 4.812942 2.185662 8 N 2.551202 5.225147 7.394469 2.798490 4.521405 9 N 9.328921 12.571115 13.225171 9.010475 10.429973 10 C 7.360140 5.139245 5.791562 4.236084 2.076466 11 C 6.299349 3.296338 5.629738 4.135078 1.343035 12 C 3.966185 2.905773 5.891893 2.415143 1.441834 13 C 3.993367 2.857066 4.868387 1.404376 2.493452 14 C 2.844227 3.065796 5.789562 2.437040 3.823111 15 C 3.753384 3.991354 5.465163 2.907493 5.033197 16 C 1.731700 4.204740 7.105278 2.957838 4.299814 17 C 1.712212 6.239975 9.476321 4.995080 5.949130 18 C 2.538591 6.273393 8.764431 4.102710 5.464259 19 C 8.172341 11.460740 12.317699 7.981815 9.425124 20 C 3.975781 7.546345 9.493903 4.777146 6.239568 21 C 4.689043 8.628744 10.861271 6.112371 7.259534 22 C 6.060377 9.844541 11.674405 6.989802 8.194697 23 C 6.749593 10.109051 11.264693 6.774060 8.244284 24 C 6.283787 9.208947 9.954431 5.600745 7.364214 25 C 4.971589 7.899446 8.997259 4.467647 6.313390 26 C 5.202649 2.364317 3.615052 2.348555 2.872236 27 C 6.351998 3.614043 2.343183 2.638606 3.661520 28 C 7.502220 4.067178 1.343407 4.019803 4.604377 29 C 7.738232 3.611850 2.346847 4.929151 4.933303 30 C 6.830050 2.344242 3.602206 4.779945 4.374158 31 C 5.527663 1.356269 4.054578 3.668433 3.340610 32 H 8.278075 6.185912 6.180730 4.913233 3.114602 33 H 6.214761 2.660762 5.870564 4.673405 2.126149 34 H 4.146272 4.754667 5.716500 0.972072 3.441631 35 H 2.843362 2.357978 6.089107 3.348225 4.013592 36 H 2.443088 7.129109 10.549786 6.052255 6.849078 37 H 4.411444 8.642917 11.384187 6.627382 7.500526 38 H 6.754416 10.701805 12.725922 8.015800 9.050677 39 H 7.106551 9.648429 9.800261 5.768614 7.685533 40 H 4.913996 7.288267 7.977629 3.592727 5.782839 41 H 6.502486 4.497862 2.584180 2.245941 3.927262 42 H 8.762180 4.498407 2.586498 5.968665 5.893130 43 H 7.265001 2.557230 4.498852 5.744074 5.027258 44 H 3.697183 2.322661 6.407233 3.345404 2.051716 45 H 3.622446 3.890768 6.706724 2.571388 2.056592 46 H 4.225121 4.805212 5.411451 2.564166 5.211193 47 H 3.539547 4.577296 6.402694 3.901769 5.932277 48 H 4.648272 3.725632 4.679553 3.268540 5.181232 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844680 6.685055 0.000000 9 N 9.800602 12.008835 7.607229 0.000000 10 C 1.318834 1.356036 6.146599 10.855177 0.000000 11 C 2.201665 1.318032 5.759856 11.721650 2.082380 12 C 2.439069 3.586825 3.289181 9.913032 3.466702 13 C 3.202045 4.418089 2.955681 9.964669 4.225429 14 C 4.645023 5.818809 2.463786 10.009260 5.716111 15 C 5.693745 6.888554 3.133562 10.287177 6.728303 16 C 4.967967 6.462352 1.301272 8.865905 6.185761 17 C 6.454829 8.095336 2.300780 7.744558 7.708655 18 C 5.732422 7.613921 1.376304 6.844107 7.037334 19 C 8.875097 11.091638 6.465482 1.159261 9.984224 20 C 6.211024 8.284323 2.455643 5.378070 7.506458 21 C 7.213170 9.245040 3.729032 4.819456 8.466459 22 C 7.956908 10.070606 4.867341 3.501111 9.165559 23 C 7.822226 10.031970 5.070937 2.586498 9.002247 24 C 6.908600 9.155155 4.228776 3.502167 8.105153 25 C 6.045236 8.245280 2.849412 4.821269 7.313409 26 C 3.632404 4.166414 4.412012 11.316106 4.266794 27 C 4.012345 4.538951 5.170774 11.532287 4.477011 28 C 4.977565 4.960436 6.513285 12.857289 5.135886 29 C 5.566594 5.072360 7.180491 13.915869 5.588339 30 C 5.295762 4.731818 6.659310 13.745455 5.415182 31 C 4.379679 4.266382 5.336995 12.507555 4.775138 32 H 2.094258 2.144530 6.876214 10.879729 1.077355 33 H 3.224549 2.146541 6.090069 12.472489 3.140075 34 H 3.485807 5.403744 1.970501 8.147481 4.730761 35 H 5.066332 5.870425 3.315025 10.915243 6.009338 36 H 7.341687 8.952960 3.340348 7.705041 8.574181 37 H 7.604032 9.498357 4.074767 5.620174 8.837457 38 H 8.823272 10.887688 5.825359 3.481972 9.999560 39 H 7.091681 9.350271 4.862269 3.484480 8.222483 40 H 5.509717 7.694779 2.492160 5.633037 6.771648 41 H 3.961302 4.908513 4.923695 10.758053 4.542999 42 H 6.478405 5.758549 8.249019 14.924076 6.355035 43 H 6.050944 5.203955 7.413689 14.634343 6.075045 44 H 3.282400 3.901276 3.764710 10.637472 4.106548 45 H 2.613188 4.194677 2.693783 8.933710 3.810652 46 H 5.622789 7.070257 2.925498 9.532112 6.709251 47 H 6.653958 7.842343 3.442644 10.483791 7.719864 48 H 5.885574 6.796033 4.133427 11.228549 6.765432 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436312 1.547783 0.000000 14 C 4.696377 2.529180 1.560432 0.000000 15 C 5.865359 3.896806 2.549785 1.529047 0.000000 16 C 5.366275 2.891890 2.504235 1.499542 2.477737 17 C 7.055574 4.643973 4.773103 3.903977 4.683665 18 C 6.702928 4.263242 4.239924 3.656831 4.326618 19 C 10.730916 8.838406 8.884830 8.882446 9.191976 20 C 7.543687 5.242806 5.251828 4.913121 5.438534 21 C 8.527004 6.306741 6.508827 6.130941 6.726406 22 C 9.481680 7.379045 7.568519 7.321342 7.830197 23 C 9.563765 7.550180 7.588021 7.508989 7.869135 24 C 8.701036 6.691056 6.546009 6.558998 6.807605 25 C 7.655370 5.490849 5.291787 5.200806 5.507411 26 C 3.285388 2.527529 1.516868 2.516051 3.004684 27 C 4.012946 3.634664 2.525448 3.555496 3.569364 28 C 4.594254 4.770254 3.793312 4.696532 4.573520 29 C 4.610219 5.105792 4.333937 5.072112 5.081779 30 C 3.982733 4.384470 3.832074 4.406080 4.702686 31 C 3.267994 3.082677 2.547075 3.133268 3.707953 32 H 3.122398 4.452602 5.121448 6.637241 7.566276 33 H 1.077265 2.825046 3.696267 4.708094 5.894002 34 H 4.693601 2.632548 1.919702 2.485203 3.015897 35 H 4.637695 2.754617 2.157689 1.089726 2.154199 36 H 7.921228 5.584556 5.822974 4.937064 5.689258 37 H 8.699852 6.482704 6.813203 6.306014 7.011206 38 H 10.306187 8.250341 8.534684 8.253749 8.806858 39 H 9.006956 7.137772 6.876259 7.026584 7.142728 40 H 7.115717 4.987039 4.558876 4.567102 4.734428 41 H 4.517748 3.892139 2.721473 3.781398 3.656757 42 H 5.433597 6.152782 5.413272 6.115518 6.038218 43 H 4.441318 5.042814 4.676275 5.094425 5.453779 44 H 2.642319 1.086435 2.182589 2.664610 4.135040 45 H 3.274051 1.087406 2.157156 2.844977 4.211320 46 H 6.178729 4.173372 2.770776 2.157402 1.088295 47 H 6.753099 4.686827 3.498804 2.163998 1.088418 48 H 5.816552 4.236165 2.804845 2.165268 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598631 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218810 0.000000 21 C 4.713989 3.015914 2.496426 3.708662 1.398727 22 C 5.964504 4.393017 3.763987 2.446815 2.417087 23 C 6.305803 5.195765 4.257615 1.427237 2.791573 24 C 5.520895 4.937783 3.753298 2.446975 2.417453 25 C 4.140232 3.760639 2.478907 3.709736 1.398107 26 C 3.835226 6.192166 5.724319 10.263401 6.737374 27 C 4.829021 7.189600 6.533415 10.541566 7.367420 28 C 6.072250 8.468129 7.877777 11.884945 8.743555 29 C 6.522443 8.910950 8.509079 12.905195 9.520548 30 C 5.828074 8.133095 7.910510 12.686975 9.048363 31 C 4.498948 6.780107 6.559998 11.430310 7.715598 32 H 7.054988 8.491490 7.722528 10.091707 8.026181 33 H 5.476292 7.188383 7.020957 11.444634 8.013714 34 H 2.477794 4.222192 3.211611 7.092535 3.809383 35 H 2.117408 4.259055 4.326421 9.774868 5.691087 36 H 3.478919 1.076091 2.207046 6.598472 2.933861 37 H 4.824925 2.719831 2.721747 4.570932 2.155494 38 H 6.851604 5.051567 4.634997 2.666802 3.396735 39 H 6.157433 5.875400 4.619373 2.667673 3.397083 40 H 3.755493 4.031174 2.676362 4.581131 2.144025 41 H 4.849686 7.105756 6.273062 9.809489 6.926042 42 H 7.579713 9.970715 9.581139 13.927788 10.589091 43 H 6.472939 8.681439 8.600564 13.558823 9.809225 44 H 3.045702 4.663172 4.600449 9.538730 5.745220 45 H 2.629415 3.927521 3.453232 7.856584 4.313511 46 H 2.745254 4.784260 4.142018 8.473437 5.015584 47 H 2.699370 4.527237 4.395811 9.380041 5.560158 48 H 3.427709 5.714055 5.375581 10.150986 6.475622 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404398 1.382375 0.000000 26 C 8.015917 9.055272 9.003815 7.891225 6.680172 27 C 8.708983 9.622364 9.375596 8.147217 7.054297 28 C 10.085917 11.003946 10.739455 9.492767 8.420462 29 C 10.820852 11.835735 11.699296 10.512281 9.362616 30 C 10.278498 11.387202 11.411159 10.322168 9.090524 31 C 8.922177 10.050162 10.129328 9.089876 7.830297 32 H 8.945927 9.509464 9.230341 8.339546 7.699711 33 H 8.979044 10.029862 10.218247 9.385268 8.257448 34 H 5.153460 6.031270 5.848693 4.709232 3.525513 35 H 6.801679 8.063667 8.378199 7.512116 6.140201 36 H 2.910887 4.235712 5.266987 5.287555 4.292793 37 H 1.080678 2.126282 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399314 2.150517 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136880 1.079676 41 H 8.290054 9.091651 8.712539 7.427731 6.432339 42 H 11.895520 12.901775 12.739630 11.533206 10.403155 43 H 10.988176 12.147135 12.256044 11.217124 9.955619 44 H 6.706074 7.876884 8.209149 7.450294 6.202389 45 H 5.305824 6.352984 6.569297 5.800828 4.634865 46 H 6.365111 7.340201 7.212994 6.060424 4.840755 47 H 6.750570 7.894990 8.042807 7.080921 5.780465 48 H 7.781864 8.869194 8.853055 7.736138 6.466571 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385749 1.380328 32 H 5.149643 5.149258 5.730227 6.281070 6.275930 33 H 3.380893 4.288190 4.715958 4.429844 3.545387 34 H 3.182046 3.591195 4.972924 5.854770 5.615180 35 H 2.708618 3.937672 4.875913 4.948124 4.036926 36 H 7.235134 8.258237 9.529976 9.937618 9.111303 37 H 8.324010 9.154094 10.513249 11.133288 10.468584 38 H 10.034923 10.648853 12.031296 12.830923 12.334199 39 H 8.109385 8.183237 9.480699 10.594518 10.544395 40 H 5.853416 6.107294 7.455446 8.452902 8.277069 41 H 2.141461 1.078118 2.141906 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400768 3.862819 3.371301 2.159251 1.079847 44 H 2.896230 4.194358 5.172792 5.233391 4.260438 45 H 3.444036 4.433395 5.669206 6.124980 5.452129 46 H 3.360000 3.612942 4.718054 5.485950 5.324525 47 H 3.996493 4.612446 5.524005 5.913593 5.448410 48 H 2.664217 3.039703 3.796366 4.215542 3.950406 31 32 33 34 35 31 C 0.000000 32 H 5.733514 0.000000 33 H 2.922985 4.152119 0.000000 34 H 4.416674 5.373874 5.236169 0.000000 35 H 2.802296 7.008366 4.401456 3.493622 0.000000 36 H 7.761634 9.337860 8.024400 5.258282 5.199081 37 H 9.094299 9.389664 9.049195 5.699778 6.827052 38 H 10.982689 10.326600 10.833287 7.060559 8.936082 39 H 9.384630 8.349552 9.759147 4.970013 8.039355 40 H 7.073582 7.171797 7.730673 2.701204 5.585696 41 H 3.358152 5.069570 4.986132 3.153177 4.414158 42 H 3.376682 6.966445 5.203421 6.903961 5.945640 43 H 2.129215 6.956012 3.776885 6.532769 4.528227 44 H 2.969385 5.152374 2.546142 3.532455 2.452461 45 H 4.131319 4.677429 3.708990 2.391557 3.254595 46 H 4.352970 7.437632 6.384530 2.558640 3.053945 47 H 4.501065 8.581891 6.690651 3.844827 2.509811 48 H 3.199773 7.601580 5.768413 3.657283 2.478302 36 37 38 39 40 36 H 0.000000 37 H 2.266486 0.000000 38 H 4.687848 2.450182 0.000000 39 H 6.302273 4.943056 4.290438 0.000000 40 H 4.766389 4.285163 4.942096 2.466783 0.000000 41 H 8.179006 8.846176 10.141876 7.359669 5.433472 42 H 10.992790 12.211372 13.901715 11.576805 9.474457 43 H 9.606771 11.093495 13.060355 11.493222 9.188449 44 H 5.523688 6.714052 8.682966 7.990028 5.784096 45 H 4.824700 5.494426 7.202006 6.325330 4.279365 46 H 5.801814 6.805585 8.361140 6.284894 3.967177 47 H 5.430303 6.940065 8.820085 7.494059 5.126241 48 H 6.718572 8.073998 9.858503 7.989536 5.623298 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517984 0.000000 44 H 4.653852 6.242863 4.712685 0.000000 45 H 4.477380 7.181873 6.118686 1.767529 0.000000 46 H 3.373980 6.437823 6.188003 4.650862 4.329034 47 H 4.722752 6.817264 6.074880 4.768523 4.904855 48 H 3.317557 5.104874 4.705934 4.427623 4.775496 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390041 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4042192606 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3643741139 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000060 0.000000 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 588. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 3444 3303. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3431. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3444 3303. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000034 0.000004267 0.000001341 2 9 0.000002435 0.000003567 0.000001635 3 9 -0.000001775 -0.000001406 -0.000000796 4 8 -0.000000993 -0.000000846 -0.000000386 5 7 0.000004121 -0.000000693 0.000000204 6 7 0.000003699 -0.000003023 -0.000000497 7 7 0.000005557 -0.000002326 0.000000047 8 7 -0.000001198 0.000000805 0.000000297 9 7 -0.000003241 -0.000006286 -0.000002723 10 6 0.000004874 -0.000003868 -0.000000013 11 6 0.000004926 -0.000000263 0.000000859 12 6 0.000002365 0.000000352 0.000000559 13 6 0.000000673 0.000000492 0.000000197 14 6 -0.000000954 0.000002471 0.000000844 15 6 -0.000002926 0.000002797 0.000000414 16 6 -0.000000849 0.000002497 0.000000607 17 6 -0.000000273 0.000002887 0.000000907 18 6 -0.000000954 0.000001098 0.000000165 19 6 -0.000002829 -0.000005120 -0.000002154 20 6 -0.000001465 -0.000000424 -0.000000351 21 6 -0.000000951 -0.000000390 -0.000000432 22 6 -0.000001349 -0.000001895 -0.000000905 23 6 -0.000002474 -0.000003420 -0.000001748 24 6 -0.000002896 -0.000003612 -0.000001693 25 6 -0.000002526 -0.000002042 -0.000001064 26 6 0.000000254 0.000000979 0.000000270 27 6 -0.000000744 -0.000000326 -0.000000367 28 6 -0.000000626 -0.000000348 -0.000000017 29 6 0.000000236 0.000001320 0.000000423 30 6 0.000001360 0.000002529 0.000000979 31 6 0.000001275 0.000002215 0.000001180 32 1 0.000005196 -0.000005138 -0.000000865 33 1 0.000005391 0.000000655 0.000001245 34 1 -0.000000980 -0.000000907 -0.000000476 35 1 -0.000000017 0.000003853 0.000001268 36 1 -0.000000139 0.000003511 0.000001182 37 1 -0.000000181 0.000000855 0.000000242 38 1 -0.000000996 -0.000001843 -0.000000801 39 1 -0.000003701 -0.000004790 -0.000002265 40 1 -0.000002872 -0.000002096 -0.000001228 41 1 -0.000001608 -0.000001483 -0.000000853 42 1 0.000000264 0.000001354 0.000000479 43 1 0.000002200 0.000003634 0.000001623 44 1 0.000003061 0.000001827 0.000001161 45 1 0.000002384 0.000000041 0.000000473 46 1 -0.000003849 0.000001509 -0.000000166 47 1 -0.000003807 0.000004032 0.000000711 48 1 -0.000003132 0.000002999 0.000000488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006286 RMS 0.000002238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000321 RMS 0.000000075 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= 6.55D-11 DEPred=-3.00D-11 R=-2.18D+00 Trust test=-2.18D+00 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-9.65144342D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46742 0.53258 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001936 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 -0.00000 0.00000 -0.00000 3.27244 R2 3.23561 0.00000 0.00000 -0.00000 0.00000 3.23561 R3 2.56298 -0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 -0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65389 -0.00000 -0.00000 0.00000 -0.00000 2.65388 R6 1.83695 0.00000 -0.00000 0.00000 -0.00000 1.83695 R7 2.54841 0.00000 -0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 -0.00000 0.00000 -0.00000 0.00000 2.53797 R9 2.72467 0.00000 0.00000 -0.00000 0.00000 2.72467 R10 2.49224 -0.00000 -0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 -0.00000 0.00000 2.49072 R13 2.45905 0.00000 0.00000 -0.00000 0.00000 2.45905 R14 2.60084 -0.00000 -0.00000 0.00000 -0.00000 2.60084 R15 2.19069 -0.00000 -0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 -0.00000 0.00000 -0.00000 2.03574 R18 2.92489 -0.00000 0.00000 -0.00000 0.00000 2.92489 R19 2.05306 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 0.00000 0.00000 -0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 -0.00000 0.00000 2.94879 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 -0.00000 -0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 -0.00000 -0.00000 0.00000 -0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 -0.00000 -0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 -0.00000 -0.00000 0.00000 -0.00000 2.05699 R29 2.58387 -0.00000 -0.00000 0.00000 -0.00000 2.58387 R30 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 -0.00000 -0.00000 0.00000 -0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 -0.00000 -0.00000 0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 -0.00000 0.00000 -0.00000 2.64204 R35 2.60992 0.00000 0.00000 -0.00000 0.00000 2.60992 R36 2.04219 0.00000 0.00000 -0.00000 0.00000 2.04219 R37 2.64295 -0.00000 -0.00000 0.00000 -0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 -0.00000 -0.00000 0.00000 -0.00000 2.64060 R40 2.61231 0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04029 0.00000 0.00000 -0.00000 0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 -0.00000 -0.00000 0.00000 -0.00000 2.62655 R45 2.61249 -0.00000 -0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 -0.00000 -0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 0.00000 0.00000 -0.00000 0.00000 2.61198 R48 2.62281 -0.00000 -0.00000 0.00000 -0.00000 2.62281 R49 2.04019 0.00000 0.00000 -0.00000 0.00000 2.04019 R50 2.60844 0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 -0.00000 -0.00000 0.00000 -0.00000 2.04062 A1 1.56190 -0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85595 0.00000 0.00000 -0.00000 0.00000 1.85595 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12652 -0.00000 0.00000 -0.00000 0.00000 2.12652 A5 2.23828 -0.00000 -0.00000 -0.00000 -0.00000 2.23828 A6 1.78433 -0.00000 -0.00000 -0.00000 -0.00000 1.78433 A7 1.78512 0.00000 0.00000 0.00000 0.00000 1.78512 A8 1.95843 -0.00000 -0.00000 -0.00000 -0.00000 1.95843 A9 2.01205 0.00000 0.00000 0.00000 0.00000 2.01205 A10 2.12104 0.00000 0.00000 -0.00000 0.00000 2.12104 A11 2.15007 -0.00000 -0.00000 -0.00000 -0.00000 2.15007 A12 1.92748 -0.00000 -0.00000 -0.00000 -0.00000 1.92748 A13 2.13866 -0.00000 -0.00000 0.00000 -0.00000 2.13866 A14 2.21698 0.00000 0.00000 0.00000 0.00000 2.21698 A15 1.97194 0.00000 0.00000 0.00000 0.00000 1.97194 A16 1.87898 -0.00000 -0.00000 0.00000 -0.00000 1.87898 A17 1.88470 -0.00000 0.00000 -0.00000 0.00000 1.88470 A18 1.93174 -0.00000 -0.00000 0.00000 -0.00000 1.93174 A19 1.89592 -0.00000 0.00000 -0.00000 0.00000 1.89592 A20 1.89888 0.00000 -0.00000 0.00000 -0.00000 1.89888 A21 1.91452 -0.00000 0.00000 -0.00000 0.00000 1.91452 A22 1.92787 0.00000 -0.00000 -0.00000 -0.00000 1.92787 A23 1.86674 0.00000 0.00000 0.00000 0.00000 1.86674 A24 1.90100 -0.00000 -0.00000 -0.00000 -0.00000 1.90099 A25 1.93940 0.00000 -0.00000 0.00000 -0.00000 1.93940 A26 1.91438 0.00000 0.00000 0.00000 0.00000 1.91438 A27 1.94144 0.00000 -0.00000 -0.00000 -0.00000 1.94144 A28 1.91691 -0.00000 -0.00000 0.00000 -0.00000 1.91691 A29 1.87947 -0.00000 -0.00000 0.00000 -0.00000 1.87947 A30 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A31 1.91199 -0.00000 -0.00000 -0.00000 -0.00000 1.91199 A32 1.89700 -0.00000 -0.00000 -0.00000 -0.00000 1.89700 A33 1.91786 0.00000 0.00000 -0.00000 0.00000 1.91786 A34 1.92685 0.00000 0.00000 0.00000 0.00000 1.92685 A35 1.92852 -0.00000 -0.00000 0.00000 -0.00000 1.92851 A36 1.89886 -0.00000 -0.00000 -0.00000 -0.00000 1.89886 A37 1.89673 0.00000 0.00000 -0.00000 0.00000 1.89673 A38 1.89439 0.00000 -0.00000 -0.00000 -0.00000 1.89439 A39 1.98566 -0.00000 0.00000 0.00000 0.00000 1.98566 A40 2.14989 -0.00000 -0.00000 -0.00000 -0.00000 2.14989 A41 2.14761 0.00000 0.00000 0.00000 0.00000 2.14761 A42 1.92937 0.00000 -0.00000 -0.00000 -0.00000 1.92937 A43 2.10588 -0.00000 0.00000 -0.00000 0.00000 2.10588 A44 2.24780 -0.00000 -0.00000 0.00000 -0.00000 2.24780 A45 1.98937 -0.00000 0.00000 0.00000 0.00000 1.98937 A46 2.08545 0.00000 0.00000 -0.00000 0.00000 2.08545 A47 2.20833 -0.00000 -0.00000 -0.00000 -0.00000 2.20833 A48 2.11579 -0.00000 -0.00000 -0.00000 -0.00000 2.11579 A49 2.09186 0.00000 -0.00000 0.00000 -0.00000 2.09186 A50 2.07553 0.00000 0.00000 -0.00000 0.00000 2.07553 A51 2.10838 0.00000 -0.00000 0.00000 -0.00000 2.10838 A52 2.09833 -0.00000 -0.00000 0.00000 -0.00000 2.09833 A53 2.07639 0.00000 0.00000 -0.00000 0.00000 2.07639 A54 2.09019 0.00000 -0.00000 -0.00000 -0.00000 2.09019 A55 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A56 2.09266 -0.00000 -0.00000 -0.00000 -0.00000 2.09266 A57 2.09374 -0.00000 -0.00000 0.00000 -0.00000 2.09374 A58 2.09549 0.00000 -0.00000 0.00000 -0.00000 2.09549 A59 2.09396 -0.00000 0.00000 -0.00000 0.00000 2.09396 A60 2.09020 -0.00000 -0.00000 -0.00000 -0.00000 2.09020 A61 2.09272 -0.00000 -0.00000 -0.00000 -0.00000 2.09272 A62 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A63 2.10810 0.00000 -0.00000 0.00000 -0.00000 2.10810 A64 2.08179 -0.00000 -0.00000 0.00000 -0.00000 2.08179 A65 2.09327 0.00000 0.00000 -0.00000 0.00000 2.09327 A66 2.10319 0.00000 0.00000 0.00000 0.00000 2.10319 A67 2.13501 -0.00000 -0.00000 0.00000 -0.00000 2.13501 A68 2.04497 -0.00000 0.00000 -0.00000 0.00000 2.04497 A69 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A70 2.09013 0.00000 0.00000 0.00000 0.00000 2.09013 A71 2.10361 -0.00000 -0.00000 -0.00000 -0.00000 2.10361 A72 2.06888 0.00000 0.00000 -0.00000 0.00000 2.06888 A73 2.07449 -0.00000 -0.00000 -0.00000 -0.00000 2.07449 A74 2.13982 0.00000 -0.00000 0.00000 -0.00000 2.13982 A75 2.06295 -0.00000 -0.00000 -0.00000 -0.00000 2.06295 A76 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A77 2.12099 0.00000 -0.00000 0.00000 -0.00000 2.12099 A78 2.07770 0.00000 0.00000 0.00000 0.00000 2.07770 A79 2.12204 -0.00000 -0.00000 -0.00000 -0.00000 2.12204 A80 2.08344 0.00000 0.00000 -0.00000 0.00000 2.08344 A81 2.07417 0.00000 0.00000 0.00000 0.00000 2.07417 A82 2.05734 0.00000 0.00000 -0.00000 -0.00000 2.05734 A83 2.15148 -0.00000 -0.00000 0.00000 -0.00000 2.15148 A84 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 A85 3.14189 -0.00000 -0.00000 0.00000 -0.00000 3.14189 D1 0.00036 0.00000 0.00000 -0.00000 0.00000 0.00036 D2 3.13328 0.00000 0.00000 -0.00000 0.00000 3.13329 D3 0.00539 -0.00000 -0.00000 0.00000 -0.00000 0.00539 D4 -3.11981 -0.00000 0.00000 -0.00000 0.00000 -3.11981 D5 1.23306 -0.00000 -0.00001 -0.00000 -0.00001 1.23305 D6 -0.86259 0.00000 -0.00001 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0.00000 0.00455 D116 3.14117 -0.00000 0.00000 -0.00000 0.00000 3.14117 D117 -0.00481 0.00000 0.00000 0.00000 0.00000 -0.00481 D118 3.13356 -0.00000 -0.00000 0.00000 -0.00000 3.13356 D119 -3.14136 0.00000 0.00000 -0.00000 0.00000 -3.14136 D120 -0.00300 -0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D121 3.12212 -0.00000 -0.00000 -0.00000 -0.00000 3.12212 D122 0.00185 -0.00000 -0.00000 0.00000 -0.00000 0.00185 D123 -0.01631 -0.00000 -0.00000 -0.00000 -0.00000 -0.01631 D124 -3.13658 0.00000 -0.00000 0.00000 0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.787077D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901838 8.101477 6.704204 2 9 0 -1.704627 11.027363 3.033241 3 9 0 2.317923 9.179439 -0.077771 4 8 0 1.178727 8.316909 4.486451 5 7 0 1.080396 11.284861 4.982750 6 7 0 2.362983 11.070285 5.339871 7 7 0 2.165376 13.019808 4.214703 8 7 0 -0.479053 7.325826 6.511561 9 7 0 3.573589 4.012763 12.031493 10 6 0 2.969500 12.137811 4.858363 11 6 0 0.983830 12.443671 4.310756 12 6 0 0.046623 10.313050 5.239231 13 6 0 0.063798 9.133623 4.237089 14 6 0 -1.256565 8.316973 4.394169 15 6 0 -1.258386 7.086942 3.485870 16 6 0 -1.425892 7.893481 5.822668 17 6 0 -2.170081 7.374661 8.070930 18 6 0 -0.876431 7.028213 7.795200 19 6 0 2.818876 4.523982 11.315287 20 6 0 0.069650 6.386335 8.713029 21 6 0 -0.205995 6.278579 10.080086 22 6 0 0.689037 5.667136 10.935960 23 6 0 1.889060 5.153212 10.434085 24 6 0 2.177862 5.258780 9.070992 25 6 0 1.273032 5.869944 8.223218 26 6 0 0.190196 9.631058 2.809689 27 6 0 1.219915 9.176782 1.992224 28 6 0 1.314259 9.633878 0.690920 29 6 0 0.417204 10.536732 0.151822 30 6 0 -0.612060 11.000283 0.959347 31 6 0 -0.703514 10.541398 2.257949 32 1 0 4.029051 12.287945 4.982882 33 1 0 0.047258 12.817217 3.931551 34 1 0 1.001545 7.861362 5.326693 35 1 0 -2.084780 8.971393 4.123436 36 1 0 -2.727153 7.231296 8.980374 37 1 0 -1.121336 6.686765 10.484314 38 1 0 0.469749 5.590311 11.990845 39 1 0 3.104877 4.860966 8.684484 40 1 0 1.490023 5.946607 7.168355 41 1 0 1.939323 8.473079 2.378996 42 1 0 0.526707 10.868998 -0.869545 43 1 0 -1.338842 11.711819 0.596614 44 1 0 -0.907937 10.830797 5.206122 45 1 0 0.197119 9.919350 6.241629 46 1 0 -0.406008 6.452280 3.720477 47 1 0 -2.172324 6.512833 3.626476 48 1 0 -1.194025 7.384737 2.440863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844594 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649285 4.215698 4.782661 0.000000 5 N 5.381034 3.409287 5.618999 3.010767 0.000000 6 N 6.196255 4.676306 5.738308 3.116387 1.348558 7 N 7.487606 4.510278 5.761688 4.812960 2.185662 8 N 2.551202 5.225142 7.394475 2.798491 4.521405 9 N 9.328920 12.571105 13.225184 9.010476 10.429966 10 C 7.360145 5.139224 5.791540 4.236092 2.076466 11 C 6.299338 3.296328 5.629759 4.135096 1.343035 12 C 3.966185 2.905771 5.891892 2.415143 1.441834 13 C 3.993367 2.857066 4.868387 1.404375 2.493453 14 C 2.844226 3.065795 5.789565 2.437040 3.823110 15 C 3.753384 3.991355 5.465169 2.907491 5.033197 16 C 1.731700 4.204736 7.105281 2.957839 4.299814 17 C 1.712212 6.239967 9.476325 4.995081 5.949127 18 C 2.538591 6.273385 8.764436 4.102711 5.464256 19 C 8.172340 11.460730 12.317711 7.981816 9.425117 20 C 3.975781 7.546336 9.493910 4.777147 6.239563 21 C 4.689042 8.628724 10.861271 6.112365 7.259511 22 C 6.060376 9.844522 11.674408 6.989797 8.194675 23 C 6.749592 10.109041 11.264703 6.774061 8.244278 24 C 6.283786 9.208947 9.954449 5.600754 7.364225 25 C 4.971588 7.899448 8.997276 4.467657 6.313404 26 C 5.202648 2.364317 3.615052 2.348555 2.872232 27 C 6.351999 3.614043 2.343183 2.638607 3.661517 28 C 7.502220 4.067178 1.343407 4.019805 4.604371 29 C 7.738230 3.611850 2.346847 4.929152 4.933293 30 C 6.830047 2.344243 3.602206 4.779945 4.374147 31 C 5.527660 1.356269 4.054578 3.668433 3.340600 32 H 8.278085 6.185889 6.180694 4.913239 3.114602 33 H 6.214739 2.660760 5.870606 4.673426 2.126148 34 H 4.146275 4.754666 5.716504 0.972072 3.441636 35 H 2.843361 2.357976 6.089106 3.348225 4.013588 36 H 2.443089 7.129101 10.549789 6.052256 6.849074 37 H 4.411443 8.642887 11.384180 6.627369 7.500488 38 H 6.754416 10.701780 12.725921 8.015791 9.050645 39 H 7.106550 9.648436 9.800287 5.768629 7.685557 40 H 4.913995 7.288280 7.977654 3.592749 5.782872 41 H 6.502488 4.497863 2.584180 2.245943 3.927264 42 H 8.762178 4.498407 2.586498 5.968666 5.893120 43 H 7.264996 2.557231 4.498852 5.744075 5.027244 44 H 3.697172 2.322663 6.407236 3.345404 2.051715 45 H 3.622454 3.890769 6.706721 2.571386 2.056593 46 H 4.225120 4.805214 5.411459 2.564166 5.211196 47 H 3.539546 4.577297 6.402699 3.901768 5.932277 48 H 4.648271 3.725634 4.679557 3.268537 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844688 6.685057 0.000000 9 N 9.800611 12.008835 7.607229 0.000000 10 C 1.318834 1.356036 6.146607 10.855188 0.000000 11 C 2.201665 1.318032 5.759853 11.721639 2.082381 12 C 2.439070 3.586825 3.289174 9.913018 3.466703 13 C 3.202037 4.418095 2.955679 9.964666 4.225427 14 C 4.645020 5.818810 2.463787 10.009261 5.716109 15 C 5.693739 6.888559 3.133566 10.287187 6.728301 16 C 4.967973 6.462352 1.301272 8.865906 6.185766 17 C 6.454842 8.095329 2.300780 7.744556 7.708662 18 C 5.732433 7.613918 1.376304 6.844106 7.037342 19 C 8.875107 11.091637 6.465482 1.159261 9.984235 20 C 6.211035 8.284320 2.455643 5.378069 7.506467 21 C 7.213164 9.245014 3.729029 4.819456 8.466449 22 C 7.956904 10.070583 4.867339 3.501111 9.165551 23 C 7.822236 10.031969 5.070937 2.586498 9.002258 24 C 6.908627 9.155177 4.228778 3.502167 8.105184 25 C 6.045266 8.245304 2.849415 4.821269 7.313441 26 C 3.632383 4.166417 4.412012 11.316106 4.266780 27 C 4.012319 4.538961 5.170777 11.532293 4.476997 28 C 4.977533 4.960440 6.513289 12.857297 5.135863 29 C 5.566560 5.072354 7.180492 13.915872 5.588309 30 C 5.295732 4.731805 6.659309 13.745453 5.415152 31 C 4.379655 4.266372 5.336993 12.507551 4.775115 32 H 2.094259 2.144530 6.876226 10.879752 1.077355 33 H 3.224549 2.146541 6.090060 12.472468 3.140075 34 H 3.485810 5.403757 1.970503 8.147481 4.730771 35 H 5.066326 5.870419 3.315025 10.915242 6.009332 36 H 7.341702 8.952951 3.340348 7.705038 8.574189 37 H 7.604013 9.498312 4.074763 5.620175 8.837430 38 H 8.823259 10.887651 5.825357 3.481972 9.999540 39 H 7.091720 9.350311 4.862272 3.484480 8.222530 40 H 5.509763 7.694825 2.492165 5.633037 6.771700 41 H 3.961281 4.908530 4.923701 10.758064 4.542993 42 H 6.478370 5.758541 8.249021 14.924081 6.355002 43 H 6.050914 5.203935 7.413687 14.634338 6.075013 44 H 3.282402 3.901273 3.764696 10.637450 4.106548 45 H 2.613195 4.194676 2.693778 8.933691 3.810655 46 H 5.622786 7.070269 2.925503 9.532125 6.709255 47 H 6.653955 7.842345 3.442650 10.483805 7.719863 48 H 5.885561 6.796037 4.133430 11.228559 6.765425 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436322 1.547783 0.000000 14 C 4.696378 2.529180 1.560433 0.000000 15 C 5.865366 3.896806 2.549785 1.529047 0.000000 16 C 5.366272 2.891888 2.504235 1.499542 2.477738 17 C 7.055560 4.643966 4.773102 3.903977 4.683668 18 C 6.702918 4.263233 4.239922 3.656831 4.326623 19 C 10.730905 8.838391 8.884826 8.882447 9.191986 20 C 7.543676 5.242795 5.251825 4.913121 5.438541 21 C 8.526970 6.306715 6.508816 6.130938 6.726416 22 C 9.481648 7.379020 7.568509 7.321340 7.830207 23 C 9.563754 7.550166 7.588018 7.508989 7.869144 24 C 8.701047 6.691056 6.546014 6.559002 6.807611 25 C 7.655383 5.490852 5.291793 5.200810 5.507416 26 C 3.285400 2.527529 1.516868 2.516052 3.004686 27 C 4.012966 3.634663 2.525448 3.555498 3.569368 28 C 4.594272 4.770252 3.793312 4.696533 4.573525 29 C 4.610229 5.105790 4.333937 5.072114 5.081784 30 C 3.982735 4.384468 3.832074 4.406080 4.702690 31 C 3.267995 3.082676 2.547075 3.133268 3.707956 32 H 3.122398 4.452602 5.121444 6.637239 7.566272 33 H 1.077265 2.825045 3.696281 4.708096 5.894013 34 H 4.693613 2.632546 1.919702 2.485205 3.015899 35 H 4.637690 2.754617 2.157689 1.089726 2.154199 36 H 7.921211 5.584549 5.822973 4.937064 5.689261 37 H 8.699800 6.482667 6.813184 6.306007 7.011215 38 H 10.306143 8.250308 8.534670 8.253746 8.806870 39 H 9.006984 7.137781 6.876270 7.026590 7.142733 40 H 7.115753 4.987058 4.558893 4.567109 4.734428 41 H 4.517772 3.892139 2.721474 3.781400 3.656760 42 H 5.433606 6.152780 5.413272 6.115519 6.038224 43 H 4.441313 5.042812 4.676275 5.094425 5.453783 44 H 2.642314 1.086435 2.182589 2.664606 4.135037 45 H 3.274047 1.087406 2.157157 2.844981 4.211323 46 H 6.178742 4.173372 2.770777 2.157402 1.088295 47 H 6.753102 4.686827 3.498804 2.163998 1.088418 48 H 5.816561 4.236165 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598630 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713987 3.015914 2.496426 3.708662 1.398727 22 C 5.964503 4.393017 3.763986 2.446815 2.417087 23 C 6.305803 5.195764 4.257615 1.427237 2.791573 24 C 5.520897 4.937781 3.753298 2.446975 2.417452 25 C 4.140234 3.760637 2.478907 3.709736 1.398107 26 C 3.835226 6.192164 5.724318 10.263400 6.737372 27 C 4.829023 7.189602 6.533418 10.541572 7.367423 28 C 6.072252 8.468130 7.877779 11.884952 8.743559 29 C 6.522444 8.910948 8.509079 12.905198 9.520549 30 C 5.828073 8.133091 7.910507 12.686973 9.048361 31 C 4.498946 6.780102 6.559993 11.430306 7.715594 32 H 7.054996 8.491504 7.722543 10.091730 8.026198 33 H 5.476283 7.188356 7.020937 11.444613 8.013693 34 H 2.477797 4.222194 3.211613 7.092535 3.809384 35 H 2.117408 4.259054 4.326420 9.774868 5.691086 36 H 3.478919 1.076091 2.207046 6.598470 2.933860 37 H 4.824921 2.719832 2.721745 4.570932 2.155494 38 H 6.851602 5.051568 4.634997 2.666802 3.396735 39 H 6.157435 5.875397 4.619373 2.667673 3.397083 40 H 3.755496 4.031171 2.676362 4.581131 2.144024 41 H 4.849689 7.105761 6.273067 9.809500 6.926049 42 H 7.579714 9.970714 9.581139 13.927792 10.589093 43 H 6.472937 8.681433 8.600559 13.558818 9.809221 44 H 3.045691 4.663155 4.600431 9.538708 5.745200 45 H 2.629418 3.927520 3.453225 7.856565 4.313498 46 H 2.745255 4.784263 4.142024 8.473449 5.015593 47 H 2.699371 4.527242 4.395818 9.380055 5.560168 48 H 3.427709 5.714057 5.375584 10.150995 6.475628 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015907 9.055264 9.003814 7.891233 6.680181 27 C 8.708979 9.622362 9.375601 8.147231 7.054310 28 C 10.085913 11.003944 10.739461 9.492782 8.420476 29 C 10.820844 11.835729 11.699298 10.512292 9.362627 30 C 10.278485 11.387191 11.411157 10.322176 9.090532 31 C 8.922162 10.050149 10.129323 9.089881 7.830304 32 H 8.945926 9.509466 9.230363 8.339587 7.699751 33 H 8.978999 10.029820 10.218227 9.385271 8.257453 34 H 5.153455 6.031265 5.848693 4.709239 3.525522 35 H 6.801674 8.063663 8.378198 7.512119 6.140204 36 H 2.910889 4.235713 5.266984 5.287551 4.292789 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399314 2.150517 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290055 9.091653 8.712549 7.427748 6.432355 42 H 11.895513 12.901769 12.739633 11.533219 10.403167 43 H 10.988161 12.147121 12.256039 11.217129 9.955625 44 H 6.706038 7.876850 8.209127 7.450286 6.202384 45 H 5.305796 6.352956 6.569279 5.800824 4.634865 46 H 6.365124 7.340215 7.213005 6.060432 4.840761 47 H 6.750586 7.895007 8.042820 7.080927 5.780469 48 H 7.781872 8.869202 8.853063 7.736145 6.466576 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385750 1.380329 32 H 5.149624 5.149235 5.730192 6.281029 6.275892 33 H 3.380920 4.288226 4.715997 4.429878 3.545412 34 H 3.182047 3.591198 4.972926 5.854772 5.615181 35 H 2.708617 3.937672 4.875912 4.948123 4.036924 36 H 7.235133 8.258239 9.529977 9.937616 9.111299 37 H 8.323992 9.154083 10.513237 11.133272 10.468562 38 H 10.034910 10.648847 12.031289 12.830912 12.334182 39 H 8.109400 8.183257 9.480721 10.594538 10.544410 40 H 5.853434 6.107317 7.455469 8.452923 8.277087 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896232 4.194360 5.172795 5.233394 4.260442 45 H 3.444035 4.433392 5.669203 6.124977 5.452127 46 H 3.360004 3.612949 4.718061 5.485957 5.324531 47 H 3.996495 4.612450 5.524009 5.913598 5.448413 48 H 2.664219 3.039706 3.796370 4.215547 3.950411 31 32 33 34 35 31 C 0.000000 32 H 5.733486 0.000000 33 H 2.923005 4.152120 0.000000 34 H 4.416674 5.373884 5.236180 0.000000 35 H 2.802294 7.008359 4.401451 3.493623 0.000000 36 H 7.761629 9.337876 8.024369 5.258285 5.199080 37 H 9.094276 9.389647 9.049130 5.699768 6.827043 38 H 10.982671 10.326591 10.833230 7.060552 8.936076 39 H 9.384642 8.349609 9.759167 4.970024 8.039360 40 H 7.073598 7.171856 7.730702 2.701224 5.585703 41 H 3.358152 5.069555 4.986168 3.153180 4.414158 42 H 3.376682 6.966399 5.203455 6.903964 5.945639 43 H 2.129215 6.955971 3.776901 6.532769 4.528225 44 H 2.969387 5.152375 2.546133 3.532450 2.452458 45 H 4.131318 4.677434 3.708983 2.391553 3.254601 46 H 4.352974 7.437634 6.384546 2.558642 3.053945 47 H 4.501067 8.581889 6.690656 3.844830 2.509811 48 H 3.199776 7.601569 5.768430 3.657284 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266494 0.000000 38 H 4.687851 2.450183 0.000000 39 H 6.302268 4.943056 4.290438 0.000000 40 H 4.766383 4.285162 4.942096 2.466783 0.000000 41 H 8.179011 8.846170 10.141875 7.359692 5.433497 42 H 10.992788 12.211356 13.901705 11.576825 9.474478 43 H 9.606764 11.093470 13.060334 11.493235 9.188466 44 H 5.523671 6.714005 8.682925 7.990029 5.784106 45 H 4.824699 5.494388 7.201971 6.325334 4.279382 46 H 5.801818 6.805598 8.361155 6.284899 3.967177 47 H 5.430308 6.940084 8.820105 7.494062 5.126237 48 H 6.718574 8.074005 9.858512 7.989543 5.623301 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653854 6.242866 4.712689 0.000000 45 H 4.477378 7.181870 6.118685 1.767529 0.000000 46 H 3.373986 6.437830 6.188008 4.650858 4.329035 47 H 4.722755 6.817268 6.074883 4.768519 4.904859 48 H 3.317558 5.104880 4.705939 4.427622 4.775497 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390043 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4045010771 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3646559274 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000032 -0.000000 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2553. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3190 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2553. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1304 830. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000002 0.000004310 0.000001487 2 9 0.000002396 0.000003536 0.000001635 3 9 -0.000001751 -0.000001434 -0.000000804 4 8 -0.000000771 -0.000000963 -0.000000465 5 7 0.000003688 -0.000001042 0.000000379 6 7 0.000003497 -0.000002826 -0.000000335 7 7 0.000005966 -0.000002313 0.000000260 8 7 -0.000001211 0.000000915 0.000000045 9 7 -0.000003254 -0.000006309 -0.000002734 10 6 0.000004880 -0.000003536 -0.000000412 11 6 0.000005044 -0.000000702 0.000000708 12 6 0.000002489 0.000000501 0.000000591 13 6 0.000000254 0.000000736 0.000000290 14 6 -0.000000812 0.000002551 0.000000712 15 6 -0.000003018 0.000002785 0.000000416 16 6 -0.000000683 0.000002407 0.000000714 17 6 -0.000000411 0.000002931 0.000000941 18 6 -0.000001018 0.000001153 0.000000177 19 6 -0.000002915 -0.000005014 -0.000002273 20 6 -0.000001449 -0.000000463 -0.000000406 21 6 -0.000000964 -0.000000417 -0.000000265 22 6 -0.000001375 -0.000001930 -0.000000913 23 6 -0.000002385 -0.000003504 -0.000001582 24 6 -0.000002913 -0.000003557 -0.000001683 25 6 -0.000002429 -0.000002045 -0.000001156 26 6 0.000000257 0.000000895 0.000000373 27 6 -0.000000760 -0.000000381 -0.000000258 28 6 -0.000000760 -0.000000157 -0.000000223 29 6 0.000000289 0.000001229 0.000000484 30 6 0.000001359 0.000002486 0.000001105 31 6 0.000001365 0.000002282 0.000000998 32 1 0.000005138 -0.000005169 -0.000000839 33 1 0.000005368 0.000000813 0.000001210 34 1 -0.000001009 -0.000000927 -0.000000491 35 1 -0.000000009 0.000003797 0.000001297 36 1 -0.000000129 0.000003484 0.000001161 37 1 -0.000000188 0.000000800 0.000000237 38 1 -0.000001020 -0.000001862 -0.000000827 39 1 -0.000003668 -0.000004776 -0.000002287 40 1 -0.000002855 -0.000002079 -0.000001217 41 1 -0.000001561 -0.000001521 -0.000000790 42 1 0.000000269 0.000001333 0.000000511 43 1 0.000002190 0.000003632 0.000001627 44 1 0.000003190 0.000001837 0.000001196 45 1 0.000002373 0.000000002 0.000000407 46 1 -0.000003816 0.000001503 -0.000000168 47 1 -0.000003772 0.000004052 0.000000709 48 1 -0.000003103 0.000002955 0.000000456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006309 RMS 0.000002235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000021 Search for a local minimum. Step number 239 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 DE= -5.64D-11 DEPred=-2.79D-11 R= 2.02D+00 Trust test= 2.02D+00 RLast= 7.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-7.91785469D-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= 2.11052725D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001298 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 -0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65389 R6 1.83695 0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 -0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 -0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 -0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 -0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 -0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 -0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 -0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 -0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 -0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 -0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 -0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 -0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 -0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 -0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 -0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85595 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.564686D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901839 8.101480 6.704208 2 9 0 -1.704630 11.027364 3.033236 3 9 0 2.317919 9.179430 -0.077771 4 8 0 1.178726 8.316916 4.486454 5 7 0 1.080398 11.284864 4.982750 6 7 0 2.362980 11.070289 5.339890 7 7 0 2.165392 13.019799 4.214697 8 7 0 -0.479053 7.325832 6.511564 9 7 0 3.573591 4.012758 12.031487 10 6 0 2.969506 12.137807 4.858376 11 6 0 0.983844 12.443667 4.310742 12 6 0 0.046619 10.313058 5.239229 13 6 0 0.063795 9.133628 4.237090 14 6 0 -1.256567 8.316977 4.394172 15 6 0 -1.258389 7.086946 3.485874 16 6 0 -1.425893 7.893486 5.822671 17 6 0 -2.170081 7.374662 8.070933 18 6 0 -0.876431 7.028216 7.795202 19 6 0 2.818879 4.523978 11.315283 20 6 0 0.069651 6.386336 8.713030 21 6 0 -0.206002 6.278560 10.080084 22 6 0 0.689031 5.667116 10.935956 23 6 0 1.889062 5.153210 10.434083 24 6 0 2.177871 5.258797 9.070993 25 6 0 1.273041 5.869962 8.223220 26 6 0 0.190193 9.631059 2.809688 27 6 0 1.219912 9.176780 1.992225 28 6 0 1.314255 9.633872 0.690919 29 6 0 0.417199 10.536723 0.151818 30 6 0 -0.612064 11.000276 0.959342 31 6 0 -0.703518 10.541396 2.257945 32 1 0 4.029056 12.287940 4.982906 33 1 0 0.047277 12.817211 3.931522 34 1 0 1.001543 7.861370 5.326697 35 1 0 -2.084783 8.971397 4.123439 36 1 0 -2.727153 7.231296 8.980377 37 1 0 -1.121350 6.686731 10.484311 38 1 0 0.469737 5.590276 11.990838 39 1 0 3.104893 4.860998 8.684486 40 1 0 1.490038 5.946641 7.168359 41 1 0 1.939320 8.473080 2.378999 42 1 0 0.526702 10.868986 -0.869550 43 1 0 -1.338846 11.711811 0.596607 44 1 0 -0.907938 10.830808 5.206115 45 1 0 0.197110 9.919360 6.241629 46 1 0 -0.406009 6.452285 3.720481 47 1 0 -2.172326 6.512836 3.626483 48 1 0 -1.194030 7.384739 2.440866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844599 0.000000 3 F 8.625722 5.410557 0.000000 4 O 4.649285 4.215698 4.782661 0.000000 5 N 5.381037 3.409295 5.619002 3.010762 0.000000 6 N 6.196250 4.676318 5.738329 3.116388 1.348558 7 N 7.487613 4.510290 5.761682 4.812948 2.185662 8 N 2.551202 5.225145 7.394472 2.798490 4.521404 9 N 9.328920 12.571111 13.225178 9.010476 10.429968 10 C 7.360144 5.139238 5.791555 4.236087 2.076466 11 C 6.299349 3.296335 5.629746 4.135084 1.343035 12 C 3.966188 2.905772 5.891893 2.415143 1.441834 13 C 3.993368 2.857066 4.868387 1.404375 2.493452 14 C 2.844227 3.065795 5.789563 2.437040 3.823111 15 C 3.753382 3.991354 5.465165 2.907492 5.033197 16 C 1.731700 4.204739 7.105280 2.957838 4.299814 17 C 1.712212 6.239973 9.476323 4.995081 5.949131 18 C 2.538591 6.273390 8.764434 4.102710 5.464258 19 C 8.172340 11.460735 12.317705 7.981816 9.425119 20 C 3.975781 7.546341 9.493907 4.777147 6.239565 21 C 4.689042 8.628736 10.861272 6.112369 7.259526 22 C 6.060377 9.844534 11.674408 6.989800 8.194688 23 C 6.749592 10.109047 11.264698 6.774061 8.244279 24 C 6.283787 9.208946 9.954439 5.600748 7.364215 25 C 4.971589 7.899446 8.997266 4.467650 6.313392 26 C 5.202649 2.364317 3.615052 2.348555 2.872235 27 C 6.351999 3.614043 2.343183 2.638606 3.661519 28 C 7.502221 4.067178 1.343407 4.019804 4.604376 29 C 7.738232 3.611850 2.346847 4.929152 4.933300 30 C 6.830050 2.344242 3.602206 4.779945 4.374155 31 C 5.527663 1.356269 4.054578 3.668433 3.340607 32 H 8.278081 6.185905 6.180718 4.913235 3.114602 33 H 6.214756 2.660761 5.870579 4.673412 2.126149 34 H 4.146273 4.754666 5.716502 0.972072 3.441631 35 H 2.843361 2.357977 6.089107 3.348225 4.013590 36 H 2.443089 7.129107 10.549787 6.052256 6.849078 37 H 4.411444 8.642906 11.384186 6.627378 7.500513 38 H 6.754416 10.701796 12.725923 8.015798 9.050665 39 H 7.106551 9.648431 9.800272 5.768619 7.685537 40 H 4.913996 7.288271 7.977638 3.592734 5.782847 41 H 6.502487 4.497863 2.584180 2.245942 3.927263 42 H 8.762179 4.498407 2.586498 5.968666 5.893127 43 H 7.265000 2.557230 4.498852 5.744074 5.027254 44 H 3.697182 2.322661 6.407234 3.345404 2.051715 45 H 3.622451 3.890768 6.706723 2.571387 2.056593 46 H 4.225119 4.805212 5.411453 2.564166 5.211194 47 H 3.539544 4.577296 6.402696 3.901769 5.932278 48 H 4.648270 3.725631 4.679555 3.268540 5.181232 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844681 6.685055 0.000000 9 N 9.800602 12.008831 7.607229 0.000000 10 C 1.318834 1.356036 6.146601 10.855177 0.000000 11 C 2.201665 1.318032 5.759854 11.721643 2.082380 12 C 2.439070 3.586825 3.289177 9.913026 3.466702 13 C 3.202042 4.418092 2.955680 9.964668 4.225428 14 C 4.645022 5.818809 2.463787 10.009261 5.716110 15 C 5.693743 6.888556 3.133564 10.287184 6.728302 16 C 4.967969 6.462352 1.301272 8.865906 6.185763 17 C 6.454835 8.095335 2.300780 7.744557 7.708659 18 C 5.732425 7.613920 1.376304 6.844106 7.037336 19 C 8.875097 11.091634 6.465482 1.159261 9.984224 20 C 6.211026 8.284320 2.455643 5.378069 7.506460 21 C 7.213167 9.245030 3.729031 4.819456 8.466455 22 C 7.956905 10.070597 4.867340 3.501111 9.165554 23 C 7.822226 10.031966 5.070938 2.586498 9.002247 24 C 6.908606 9.155158 4.228777 3.502167 8.105159 25 C 6.045243 8.245285 2.849414 4.821269 7.313416 26 C 3.632397 4.166416 4.412012 11.316106 4.266789 27 C 4.012336 4.538955 5.170776 11.532290 4.477007 28 C 4.977554 4.960438 6.513287 12.857293 5.135879 29 C 5.566583 5.072359 7.180491 13.915871 5.588330 30 C 5.295752 4.731815 6.659310 13.745455 5.415173 31 C 4.379671 4.266380 5.336994 12.507553 4.775131 32 H 2.094258 2.144530 6.876217 10.879732 1.077355 33 H 3.224549 2.146541 6.090065 12.472478 3.140075 34 H 3.485807 5.403747 1.970502 8.147481 4.730763 35 H 5.066329 5.870423 3.315025 10.915242 6.009336 36 H 7.341694 8.952959 3.340348 7.705039 8.574186 37 H 7.604026 9.498341 4.074766 5.620174 8.837447 38 H 8.823267 10.887674 5.825359 3.481972 9.999551 39 H 7.091689 9.350279 4.862270 3.484480 8.222494 40 H 5.509728 7.694791 2.492162 5.633037 6.771661 41 H 3.961295 4.908519 4.923698 10.758059 4.542997 42 H 6.478394 5.758547 8.249020 14.924079 6.355025 43 H 6.050934 5.203950 7.413688 14.634341 6.075035 44 H 3.282400 3.901275 3.764704 10.637463 4.106548 45 H 2.613190 4.194676 2.693780 8.933702 3.810653 46 H 5.622788 7.070261 2.925502 9.532121 6.709253 47 H 6.653957 7.842344 3.442648 10.483799 7.719864 48 H 5.885570 6.796035 4.133429 11.228556 6.765430 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436316 1.547783 0.000000 14 C 4.696377 2.529180 1.560432 0.000000 15 C 5.865361 3.896806 2.549785 1.529047 0.000000 16 C 5.366275 2.891890 2.504235 1.499542 2.477738 17 C 7.055571 4.643972 4.773103 3.903977 4.683666 18 C 6.702924 4.263239 4.239924 3.656831 4.326621 19 C 10.730909 8.838399 8.884828 8.882447 9.191983 20 C 7.543682 5.242801 5.251827 4.913121 5.438538 21 C 8.526991 6.306732 6.508824 6.130940 6.726411 22 C 9.481667 7.379035 7.568516 7.321342 7.830202 23 C 9.563759 7.550174 7.588020 7.508989 7.869141 24 C 8.701037 6.691054 6.546011 6.559000 6.807611 25 C 7.655371 5.490848 5.291789 5.200808 5.507416 26 C 3.285393 2.527529 1.516868 2.516051 3.004684 27 C 4.012953 3.634663 2.525448 3.555497 3.569365 28 C 4.594261 4.770253 3.793312 4.696532 4.573522 29 C 4.610224 5.105791 4.333937 5.072113 5.081780 30 C 3.982735 4.384469 3.832074 4.406080 4.702686 31 C 3.267995 3.082677 2.547075 3.133268 3.707953 32 H 3.122398 4.452602 5.121447 6.637240 7.566275 33 H 1.077265 2.825046 3.696272 4.708095 5.894006 34 H 4.693604 2.632547 1.919702 2.485204 3.015900 35 H 4.637694 2.754617 2.157689 1.089726 2.154199 36 H 7.921225 5.584555 5.822975 4.937064 5.689258 37 H 8.699833 6.482691 6.813197 6.306011 7.011210 38 H 10.306171 8.250329 8.534679 8.253748 8.806864 39 H 9.006962 7.137772 6.876262 7.026587 7.142733 40 H 7.115726 4.987043 4.558881 4.567105 4.734431 41 H 4.517757 3.892139 2.721474 3.781399 3.656758 42 H 5.433601 6.152781 5.413272 6.115518 6.038219 43 H 4.441317 5.042813 4.676275 5.094425 5.453780 44 H 2.642318 1.086435 2.182589 2.664608 4.135039 45 H 3.274049 1.087406 2.157156 2.844979 4.211321 46 H 6.178734 4.173372 2.770776 2.157402 1.088295 47 H 6.753100 4.686827 3.498804 2.163998 1.088418 48 H 5.816555 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598631 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713988 3.015914 2.496426 3.708662 1.398727 22 C 5.964504 4.393016 3.763987 2.446815 2.417087 23 C 6.305803 5.195765 4.257615 1.427237 2.791573 24 C 5.520896 4.937782 3.753298 2.446975 2.417452 25 C 4.140233 3.760638 2.478907 3.709736 1.398107 26 C 3.835227 6.192166 5.724319 10.263401 6.737373 27 C 4.829022 7.189602 6.533417 10.541569 7.367422 28 C 6.072251 8.468130 7.877778 11.884949 8.743557 29 C 6.522443 8.910950 8.509079 12.905197 9.520549 30 C 5.828074 8.133094 7.910509 12.686975 9.048362 31 C 4.498947 6.780106 6.559996 11.430309 7.715597 32 H 7.054991 8.491496 7.722533 10.091711 8.026185 33 H 5.476289 7.188375 7.020949 11.444624 8.013705 34 H 2.477795 4.222193 3.211612 7.092535 3.809383 35 H 2.117408 4.259054 4.326420 9.774868 5.691087 36 H 3.478919 1.076091 2.207046 6.598471 2.933861 37 H 4.824924 2.719831 2.721746 4.570932 2.155494 38 H 6.851604 5.051567 4.634997 2.666802 3.396735 39 H 6.157434 5.875399 4.619373 2.667673 3.397083 40 H 3.755494 4.031173 2.676362 4.581131 2.144025 41 H 4.849687 7.105759 6.273065 9.809495 6.926046 42 H 7.579713 9.970715 9.581139 13.927790 10.589092 43 H 6.472938 8.681437 8.600562 13.558821 9.809224 44 H 3.045699 4.663168 4.600443 9.538721 5.745212 45 H 2.629416 3.927523 3.453230 7.856575 4.313505 46 H 2.745255 4.784261 4.142022 8.473446 5.015590 47 H 2.699370 4.527238 4.395814 9.380049 5.560164 48 H 3.427709 5.714055 5.375583 10.150993 6.475626 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404398 1.382375 0.000000 26 C 8.015914 9.055270 9.003814 7.891228 6.680175 27 C 8.708983 9.622365 9.375598 8.147223 7.054302 28 C 10.085916 11.003946 10.739458 9.492773 8.420468 29 C 10.820850 11.835733 11.699297 10.512286 9.362620 30 C 10.278494 11.387198 11.411158 10.322171 9.090527 31 C 8.922172 10.050157 10.129326 9.089878 7.830299 32 H 8.945925 9.509462 9.230345 8.339556 7.699721 33 H 8.979027 10.029846 10.218238 9.385266 8.257448 34 H 5.153459 6.031268 5.848693 4.709234 3.525516 35 H 6.801677 8.063665 8.378199 7.512117 6.140202 36 H 2.910887 4.235712 5.266986 5.287553 4.292792 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150517 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290056 9.091653 8.712544 7.427738 6.432345 42 H 11.895518 12.901774 12.739632 11.533212 10.403160 43 H 10.988170 12.147130 12.256042 11.217126 9.955621 44 H 6.706061 7.876872 8.209140 7.450289 6.202386 45 H 5.305814 6.352973 6.569289 5.800824 4.634863 46 H 6.365118 7.340209 7.213002 6.060432 4.840761 47 H 6.750576 7.894998 8.042815 7.080926 5.780470 48 H 7.781868 8.869199 8.853060 7.736144 6.466576 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385749 1.380328 32 H 5.149637 5.149251 5.730216 6.281057 6.275918 33 H 3.380903 4.288203 4.715972 4.429856 3.545397 34 H 3.182047 3.591197 4.972925 5.854771 5.615181 35 H 2.708618 3.937672 4.875913 4.948124 4.036925 36 H 7.235135 8.258238 9.529977 9.937618 9.111302 37 H 8.324004 9.154091 10.513245 11.133282 10.468576 38 H 10.034918 10.648852 12.031294 12.830920 12.334193 39 H 8.109390 8.183245 9.480708 10.594526 10.544400 40 H 5.853422 6.107302 7.455454 8.452910 8.277075 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400768 3.862819 3.371301 2.159251 1.079847 44 H 2.896230 4.194358 5.172793 5.233391 4.260439 45 H 3.444036 4.433394 5.669206 6.124979 5.452128 46 H 3.360001 3.612944 4.718056 5.485951 5.324526 47 H 3.996494 4.612448 5.524006 5.913595 5.448411 48 H 2.664218 3.039705 3.796367 4.215543 3.950406 31 32 33 34 35 31 C 0.000000 32 H 5.733505 0.000000 33 H 2.922992 4.152120 0.000000 34 H 4.416674 5.373877 5.236172 0.000000 35 H 2.802295 7.008363 4.401454 3.493622 0.000000 36 H 7.761633 9.337868 8.024391 5.258283 5.199080 37 H 9.094290 9.389658 9.049172 5.699775 6.827048 38 H 10.982683 10.326595 10.833266 7.060557 8.936080 39 H 9.384634 8.349566 9.759150 4.970017 8.039358 40 H 7.073587 7.171813 7.730680 2.701210 5.585699 41 H 3.358152 5.069565 4.986144 3.153179 4.414159 42 H 3.376682 6.966431 5.203434 6.903963 5.945640 43 H 2.129215 6.955999 3.776891 6.532769 4.528226 44 H 2.969385 5.152374 2.546138 3.532453 2.452460 45 H 4.131319 4.677431 3.708987 2.391555 3.254596 46 H 4.352971 7.437633 6.384535 2.558643 3.053945 47 H 4.501065 8.581890 6.690652 3.844829 2.509811 48 H 3.199773 7.601577 5.768418 3.657285 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266489 0.000000 38 H 4.687849 2.450183 0.000000 39 H 6.302271 4.943056 4.290438 0.000000 40 H 4.766387 4.285163 4.942096 2.466783 0.000000 41 H 8.179009 8.846175 10.141877 7.359678 5.433481 42 H 10.992789 12.211367 13.901712 11.576813 9.474465 43 H 9.606769 11.093486 13.060347 11.493226 9.188455 44 H 5.523684 6.714036 8.682951 7.990026 5.784098 45 H 4.824702 5.494413 7.201993 6.325329 4.279368 46 H 5.801816 6.805591 8.361148 6.284901 3.967182 47 H 5.430304 6.940072 8.820094 7.494065 5.126244 48 H 6.718572 8.074001 9.858508 7.989543 5.623303 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517984 0.000000 44 H 4.653853 6.242864 4.712686 0.000000 45 H 4.477380 7.181872 6.118686 1.767529 0.000000 46 H 3.373982 6.437824 6.188003 4.650860 4.329035 47 H 4.722754 6.817265 6.074880 4.768521 4.904857 48 H 3.317558 5.104875 4.705934 4.427622 4.775497 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390042 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4042629967 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3644178511 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000018 -0.000001 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2934. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3190 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2934. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2406 1383. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000035 0.000004283 0.000001425 2 9 0.000002399 0.000003554 0.000001641 3 9 -0.000001777 -0.000001414 -0.000000789 4 8 -0.000000851 -0.000000913 -0.000000456 5 7 0.000003865 -0.000000900 0.000000302 6 7 0.000003655 -0.000002932 -0.000000417 7 7 0.000005770 -0.000002327 0.000000248 8 7 -0.000001168 0.000000845 0.000000147 9 7 -0.000003210 -0.000006325 -0.000002688 10 6 0.000004865 -0.000003680 -0.000000286 11 6 0.000004991 -0.000000441 0.000000724 12 6 0.000002373 0.000000421 0.000000566 13 6 0.000000455 0.000000604 0.000000284 14 6 -0.000000880 0.000002501 0.000000774 15 6 -0.000002977 0.000002792 0.000000419 16 6 -0.000000801 0.000002487 0.000000648 17 6 -0.000000362 0.000002923 0.000000914 18 6 -0.000001005 0.000001133 0.000000216 19 6 -0.000003039 -0.000004948 -0.000002380 20 6 -0.000001459 -0.000000448 -0.000000393 21 6 -0.000000957 -0.000000401 -0.000000306 22 6 -0.000001273 -0.000001942 -0.000000938 23 6 -0.000002359 -0.000003508 -0.000001597 24 6 -0.000002927 -0.000003600 -0.000001594 25 6 -0.000002444 -0.000002073 -0.000001111 26 6 0.000000272 0.000000913 0.000000342 27 6 -0.000000732 -0.000000367 -0.000000329 28 6 -0.000000701 -0.000000243 -0.000000126 29 6 0.000000284 0.000001257 0.000000458 30 6 0.000001373 0.000002511 0.000001021 31 6 0.000001298 0.000002281 0.000001088 32 1 0.000005156 -0.000005162 -0.000000859 33 1 0.000005381 0.000000742 0.000001249 34 1 -0.000000999 -0.000000918 -0.000000489 35 1 -0.000000020 0.000003826 0.000001284 36 1 -0.000000131 0.000003495 0.000001168 37 1 -0.000000179 0.000000840 0.000000240 38 1 -0.000001014 -0.000001827 -0.000000828 39 1 -0.000003707 -0.000004787 -0.000002290 40 1 -0.000002871 -0.000002098 -0.000001239 41 1 -0.000001588 -0.000001505 -0.000000813 42 1 0.000000267 0.000001344 0.000000502 43 1 0.000002191 0.000003637 0.000001629 44 1 0.000003138 0.000001843 0.000001181 45 1 0.000002384 0.000000008 0.000000451 46 1 -0.000003826 0.000001505 -0.000000167 47 1 -0.000003783 0.000004045 0.000000709 48 1 -0.000003114 0.000002972 0.000000462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006325 RMS 0.000002236 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 0.000000047 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= 8.19D-12 DEPred=-3.56D-12 R=-2.30D+00 Trust test=-2.30D+00 RLast= 4.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-4.81762776D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052724D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003270 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 -0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 -0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65389 -0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 -0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 -0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 -0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 -0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 -0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 -0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 -0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 -0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 -0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 -0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85595 0.00000 0.00000 0.00000 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-0.00195 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D104 3.13706 -0.00000 0.00000 -0.00000 -0.00000 3.13706 D105 0.02911 -0.00000 0.00000 -0.00000 -0.00000 0.02911 D106 -3.13400 -0.00000 0.00000 -0.00000 -0.00000 -3.13400 D107 -3.11849 0.00000 0.00000 0.00000 0.00000 -3.11849 D108 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D109 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D110 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D111 0.00276 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D112 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D113 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13831 D114 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 D115 0.00455 -0.00000 0.00000 0.00000 0.00000 0.00455 D116 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D117 -0.00481 0.00000 0.00000 0.00000 0.00000 -0.00481 D118 3.13356 -0.00000 0.00000 -0.00000 -0.00000 3.13355 D119 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12212 -0.00000 0.00000 -0.00000 -0.00000 3.12212 D122 0.00185 -0.00000 0.00000 -0.00000 -0.00000 0.00185 D123 -0.01631 -0.00000 0.00000 0.00000 0.00000 -0.01631 D124 -3.13658 0.00000 0.00000 -0.00000 -0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.237990D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901838 8.101470 6.704197 2 9 0 -1.704622 11.027360 3.033248 3 9 0 2.317930 9.179453 -0.077771 4 8 0 1.178729 8.316899 4.486446 5 7 0 1.080393 11.284856 4.982751 6 7 0 2.362987 11.070278 5.339848 7 7 0 2.165355 13.019819 4.214716 8 7 0 -0.479053 7.325818 6.511556 9 7 0 3.573586 4.012774 12.031501 10 6 0 2.969492 12.137814 4.858348 11 6 0 0.983813 12.443677 4.310778 12 6 0 0.046626 10.313038 5.239233 13 6 0 0.063802 9.133615 4.237087 14 6 0 -1.256563 8.316965 4.394164 15 6 0 -1.258384 7.086937 3.485862 16 6 0 -1.425892 7.893472 5.822662 17 6 0 -2.170081 7.374658 8.070925 18 6 0 -0.876431 7.028209 7.795196 19 6 0 2.818873 4.523990 11.315293 20 6 0 0.069649 6.386334 8.713028 21 6 0 -0.205983 6.278609 10.080090 22 6 0 0.689049 5.667169 10.935966 23 6 0 1.889058 5.153217 10.434088 24 6 0 2.177847 5.258753 9.070991 25 6 0 1.273018 5.869915 8.223214 26 6 0 0.190200 9.631056 2.809689 27 6 0 1.219920 9.176785 1.992223 28 6 0 1.314265 9.633888 0.690922 29 6 0 0.417210 10.536745 0.151828 30 6 0 -0.612054 11.000292 0.959355 31 6 0 -0.703509 10.541400 2.257954 32 1 0 4.029045 12.287949 4.982851 33 1 0 0.047233 12.817225 3.931594 34 1 0 1.001548 7.861351 5.326689 35 1 0 -2.084777 8.971387 4.123431 36 1 0 -2.727153 7.231294 8.980370 37 1 0 -1.121313 6.686820 10.484318 38 1 0 0.469771 5.590369 11.990855 39 1 0 3.104853 4.860917 8.684481 40 1 0 1.489999 5.946555 7.168347 41 1 0 1.939327 8.473080 2.378992 42 1 0 0.526715 10.869018 -0.869537 43 1 0 -1.338835 11.711830 0.596626 44 1 0 -0.907936 10.830781 5.206130 45 1 0 0.197128 9.919336 6.241630 46 1 0 -0.406008 6.452273 3.720469 47 1 0 -2.172324 6.512829 3.626465 48 1 0 -1.194021 7.384734 2.440856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844587 0.000000 3 F 8.625724 5.410557 0.000000 4 O 4.649286 4.215697 4.782662 0.000000 5 N 5.381030 3.409277 5.618994 3.010773 0.000000 6 N 6.196261 4.676290 5.738279 3.116385 1.348558 7 N 7.487598 4.510264 5.761695 4.812975 2.185662 8 N 2.551202 5.225138 7.394479 2.798492 4.521405 9 N 9.328918 12.571096 13.225192 9.010476 10.429960 10 C 7.360146 5.139207 5.791520 4.236099 2.076466 11 C 6.299325 3.296319 5.629777 4.135112 1.343035 12 C 3.966181 2.905770 5.891890 2.415144 1.441834 13 C 3.993366 2.857066 4.868387 1.404375 2.493453 14 C 2.844226 3.065794 5.789567 2.437040 3.823110 15 C 3.753385 3.991356 5.465174 2.907490 5.033197 16 C 1.731700 4.204733 7.105284 2.957839 4.299814 17 C 1.712212 6.239958 9.476327 4.995081 5.949122 18 C 2.538590 6.273377 8.764440 4.102710 5.464252 19 C 8.172338 11.460720 12.317719 7.981816 9.425111 20 C 3.975781 7.546328 9.493915 4.777147 6.239558 21 C 4.689042 8.628704 10.861269 6.112356 7.259486 22 C 6.060376 9.844504 11.674407 6.989789 8.194652 23 C 6.749591 10.109032 11.264710 6.774061 8.244272 24 C 6.283785 9.208949 9.954464 5.600762 7.364240 25 C 4.971587 7.899451 8.997291 4.467668 6.313422 26 C 5.202646 2.364317 3.615052 2.348556 2.872227 27 C 6.351999 3.614043 2.343183 2.638608 3.661514 28 C 7.502220 4.067178 1.343407 4.019805 4.604365 29 C 7.738229 3.611850 2.346847 4.929153 4.933284 30 C 6.830043 2.344243 3.602206 4.779945 4.374136 31 C 5.527656 1.356269 4.054578 3.668433 3.340591 32 H 8.278090 6.185869 6.180660 4.913243 3.114602 33 H 6.214716 2.660759 5.870643 4.673444 2.126148 34 H 4.146277 4.754665 5.716506 0.972072 3.441641 35 H 2.843360 2.357974 6.089106 3.348225 4.013585 36 H 2.443089 7.129091 10.549791 6.052256 6.849067 37 H 4.411443 8.642858 11.384171 6.627354 7.500446 38 H 6.754415 10.701756 12.725916 8.015780 9.050611 39 H 7.106549 9.648445 9.800309 5.768644 7.685586 40 H 4.913993 7.288294 7.977676 3.592771 5.782911 41 H 6.502490 4.497863 2.584180 2.245945 3.927265 42 H 8.762176 4.498407 2.586498 5.968667 5.893110 43 H 7.264992 2.557231 4.498852 5.744075 5.027232 44 H 3.697160 2.322664 6.407238 3.345403 2.051715 45 H 3.622457 3.890769 6.706717 2.571384 2.056594 46 H 4.225121 4.805216 5.411467 2.564165 5.211199 47 H 3.539549 4.577297 6.402705 3.901768 5.932277 48 H 4.648271 3.725637 4.679562 3.268534 5.181229 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844695 6.685060 0.000000 9 N 9.800619 12.008835 7.607229 0.000000 10 C 1.318834 1.356036 6.146614 10.855198 0.000000 11 C 2.201665 1.318032 5.759851 11.721630 2.082381 12 C 2.439070 3.586825 3.289169 9.913005 3.466703 13 C 3.202030 4.418101 2.955678 9.964662 4.225425 14 C 4.645018 5.818811 2.463787 10.009261 5.716108 15 C 5.693733 6.888564 3.133568 10.287194 6.728300 16 C 4.967979 6.462351 1.301272 8.865905 6.185770 17 C 6.454851 8.095320 2.300781 7.744555 7.708665 18 C 5.732442 7.613915 1.376304 6.844105 7.037348 19 C 8.875115 11.091637 6.465481 1.159261 9.984245 20 C 6.211044 8.284318 2.455643 5.378068 7.506475 21 C 7.213154 9.244986 3.729027 4.819456 8.466434 22 C 7.956896 10.070558 4.867338 3.501110 9.165539 23 C 7.822245 10.031968 5.070937 2.586498 9.002267 24 C 6.908656 9.155201 4.228780 3.502166 8.105217 25 C 6.045297 8.245330 2.849417 4.821269 7.313474 26 C 3.632363 4.166419 4.412011 11.316104 4.266767 27 C 4.012295 4.538969 5.170780 11.532296 4.476983 28 C 4.977504 4.960444 6.513291 12.857301 5.135841 29 C 5.566530 5.072349 7.180494 13.915873 5.588282 30 C 5.295704 4.731793 6.659309 13.745450 5.415125 31 C 4.379632 4.266364 5.336992 12.507546 4.775095 32 H 2.094259 2.144530 6.876237 10.879771 1.077355 33 H 3.224549 2.146542 6.090053 12.472450 3.140075 34 H 3.485814 5.403769 1.970505 8.147480 4.730780 35 H 5.066322 5.870413 3.315025 10.915241 6.009326 36 H 7.341711 8.952939 3.340348 7.705036 8.574192 37 H 7.603988 9.498262 4.074758 5.620175 8.837396 38 H 8.823240 10.887611 5.825355 3.481971 9.999514 39 H 7.091763 9.350355 4.862275 3.484480 8.222581 40 H 5.509814 7.694875 2.492169 5.633037 6.771756 41 H 3.961262 4.908544 4.923705 10.758070 4.542986 42 H 6.478338 5.758534 8.249022 14.924083 6.354972 43 H 6.050887 5.203918 7.413686 14.634333 6.074984 44 H 3.282404 3.901270 3.764684 10.637431 4.106548 45 H 2.613202 4.194675 2.693774 8.933675 3.810659 46 H 5.622783 7.070280 2.925506 9.532133 6.709258 47 H 6.653951 7.842348 3.442654 10.483815 7.719862 48 H 5.885550 6.796041 4.133431 11.228565 6.765418 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436330 1.547783 0.000000 14 C 4.696381 2.529180 1.560433 0.000000 15 C 5.865373 3.896805 2.549785 1.529047 0.000000 16 C 5.366269 2.891885 2.504234 1.499542 2.477739 17 C 7.055545 4.643958 4.773099 3.903977 4.683671 18 C 6.702908 4.263225 4.239919 3.656831 4.326627 19 C 10.730896 8.838379 8.884822 8.882447 9.191992 20 C 7.543666 5.242784 5.251822 4.913121 5.438546 21 C 8.526936 6.306689 6.508803 6.130935 6.726424 22 C 9.481617 7.378995 7.568498 7.321338 7.830216 23 C 9.563745 7.550154 7.588014 7.508989 7.869150 24 C 8.701062 6.691059 6.546019 6.559005 6.807614 25 C 7.655400 5.490858 5.291800 5.200813 5.507417 26 C 3.285411 2.527528 1.516868 2.516052 3.004688 27 C 4.012983 3.634662 2.525448 3.555499 3.569371 28 C 4.594287 4.770251 3.793312 4.696535 4.573530 29 C 4.610238 5.105788 4.333937 5.072115 5.081789 30 C 3.982737 4.384466 3.832074 4.406081 4.702694 31 C 3.267997 3.082674 2.547075 3.133268 3.707959 32 H 3.122398 4.452602 5.121440 6.637237 7.566268 33 H 1.077265 2.825044 3.696294 4.708099 5.894024 34 H 4.693623 2.632545 1.919702 2.485207 3.015900 35 H 4.637687 2.754618 2.157690 1.089726 2.154199 36 H 7.921192 5.584541 5.822970 4.937064 5.689265 37 H 8.699745 6.482628 6.813164 6.306001 7.011225 38 H 10.306097 8.250275 8.534654 8.253742 8.806880 39 H 9.007016 7.137794 6.876281 7.026594 7.142733 40 H 7.115794 4.987081 4.558911 4.567115 4.734424 41 H 4.517793 3.892139 2.721474 3.781402 3.656763 42 H 5.433613 6.152777 5.413272 6.115521 6.038229 43 H 4.441309 5.042810 4.676274 5.094426 5.453787 44 H 2.642310 1.086435 2.182589 2.664602 4.135034 45 H 3.274044 1.087406 2.157157 2.844985 4.211325 46 H 6.178753 4.173372 2.770778 2.157402 1.088295 47 H 6.753106 4.686827 3.498805 2.163998 1.088418 48 H 5.816569 4.236164 2.804844 2.165266 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222943 1.367327 0.000000 19 C 7.716245 6.598629 5.684846 0.000000 20 C 3.586408 2.530903 1.466113 4.218808 0.000000 21 C 4.713985 3.015916 2.496426 3.708662 1.398726 22 C 5.964501 4.393017 3.763986 2.446814 2.417086 23 C 6.305802 5.195763 4.257614 1.427237 2.791572 24 C 5.520898 4.937779 3.753298 2.446974 2.417452 25 C 4.140235 3.760635 2.478907 3.709735 1.398107 26 C 3.835226 6.192162 5.724316 10.263398 6.737371 27 C 4.829024 7.189603 6.533419 10.541575 7.367426 28 C 6.072254 8.468131 7.877781 11.884956 8.743561 29 C 6.522444 8.910947 8.509078 12.905199 9.520549 30 C 5.828072 8.133087 7.910504 12.686970 9.048358 31 C 4.498944 6.780097 6.559989 11.430301 7.715589 32 H 7.055002 8.491513 7.722554 10.091749 8.026213 33 H 5.476275 7.188330 7.020918 11.444595 8.013674 34 H 2.477799 4.222196 3.211614 7.092534 3.809384 35 H 2.117408 4.259053 4.326419 9.774866 5.691085 36 H 3.478919 1.076091 2.207045 6.598467 2.933859 37 H 4.824917 2.719835 2.721744 4.570932 2.155494 38 H 6.851600 5.051569 4.634997 2.666802 3.396734 39 H 6.157438 5.875395 4.619373 2.667672 3.397083 40 H 3.755499 4.031168 2.676361 4.581131 2.144024 41 H 4.849692 7.105764 6.273071 9.809506 6.926054 42 H 7.579714 9.970713 9.581139 13.927794 10.589094 43 H 6.472936 8.681428 8.600555 13.558813 9.809216 44 H 3.045682 4.663137 4.600414 9.538690 5.745182 45 H 2.629421 3.927516 3.453218 7.856549 4.313486 46 H 2.745256 4.784268 4.142029 8.473458 5.015600 47 H 2.699373 4.527249 4.395825 9.380064 5.560177 48 H 3.427709 5.714060 5.375587 10.151001 6.475632 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398588 0.000000 24 C 2.782271 2.421044 1.397344 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015896 9.055254 9.003812 7.891240 6.680189 27 C 8.708973 9.622357 9.375603 8.147242 7.054322 28 C 10.085907 11.003939 10.739464 9.492794 8.420488 29 C 10.820835 11.835721 11.699299 10.512303 9.362638 30 C 10.278472 11.387179 11.411154 10.322183 9.090540 31 C 8.922148 10.050136 10.129318 9.089887 7.830310 32 H 8.945919 9.509462 9.230381 8.339629 7.699792 33 H 8.978955 10.029779 10.218208 9.385277 8.257462 34 H 5.153448 6.031259 5.848692 4.709246 3.525532 35 H 6.801669 8.063659 8.378197 7.512121 6.140207 36 H 2.910891 4.235714 5.266982 5.287547 4.292785 37 H 1.080678 2.126284 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862539 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861934 3.384332 2.136881 1.079676 41 H 8.290053 9.091652 8.712554 7.427762 6.432369 42 H 11.895504 12.901762 12.739635 11.533230 10.403178 43 H 10.988145 12.147106 12.256034 11.217135 9.955632 44 H 6.706004 7.876818 8.209108 7.450282 6.202383 45 H 5.305767 6.352928 6.569264 5.800824 4.634871 46 H 6.365135 7.340227 7.213013 6.060435 4.840762 47 H 6.750602 7.895023 8.042829 7.080929 5.780469 48 H 7.781878 8.869210 8.853068 7.736148 6.466578 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380329 32 H 5.149606 5.149212 5.730159 6.280991 6.275857 33 H 3.380944 4.288258 4.716032 4.429909 3.545435 34 H 3.182048 3.591200 4.972928 5.854773 5.615182 35 H 2.708616 3.937671 4.875912 4.948123 4.036923 36 H 7.235130 8.258239 9.529977 9.937614 9.111294 37 H 8.323973 9.154069 10.513223 11.133254 10.468540 38 H 10.034895 10.648837 12.031280 12.830898 12.334164 39 H 8.109414 8.183276 9.480740 10.594556 10.544425 40 H 5.853454 6.107339 7.455490 8.452944 8.277105 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158441 43 H 3.400767 3.862819 3.371301 2.159251 1.079847 44 H 2.896234 4.194362 5.172798 5.233396 4.260444 45 H 3.444034 4.433390 5.669201 6.124975 5.452126 46 H 3.360007 3.612955 4.718069 5.485964 5.324536 47 H 3.996496 4.612453 5.524013 5.913602 5.448416 48 H 2.664220 3.039708 3.796375 4.215553 3.950416 31 32 33 34 35 31 C 0.000000 32 H 5.733461 0.000000 33 H 2.923023 4.152120 0.000000 34 H 4.416674 5.373893 5.236191 0.000000 35 H 2.802292 7.008352 4.401447 3.493624 0.000000 36 H 7.761624 9.337886 8.024337 5.258286 5.199079 37 H 9.094252 9.389621 9.049065 5.699755 6.827035 38 H 10.982652 10.326573 10.833175 7.060542 8.936070 39 H 9.384655 8.349670 9.759191 4.970036 8.039365 40 H 7.073615 7.171919 7.730734 2.701246 5.585709 41 H 3.358152 5.069539 4.986200 3.153182 4.414158 42 H 3.376682 6.966357 5.203486 6.903965 5.945638 43 H 2.129216 6.955935 3.776916 6.532770 4.528224 44 H 2.969389 5.152375 2.546125 3.532447 2.452456 45 H 4.131317 4.677440 3.708976 2.391550 3.254606 46 H 4.352978 7.437635 6.384561 2.558644 3.053945 47 H 4.501069 8.581886 6.690661 3.844832 2.509811 48 H 3.199780 7.601558 5.768446 3.657283 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266503 0.000000 38 H 4.687854 2.450184 0.000000 39 H 6.302263 4.943057 4.290438 0.000000 40 H 4.766377 4.285162 4.942096 2.466784 0.000000 41 H 8.179014 8.846161 10.141870 7.359712 5.433521 42 H 10.992786 12.211339 13.901692 11.576844 9.474498 43 H 9.606758 11.093445 13.060314 11.493249 9.188483 44 H 5.523653 6.713957 8.682884 7.990036 5.784121 45 H 4.824695 5.494347 7.201935 6.325344 4.279405 46 H 5.801822 6.805610 8.361169 6.284900 3.967172 47 H 5.430316 6.940105 8.820125 7.494059 5.126227 48 H 6.718578 8.074012 9.858521 7.989545 5.623299 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653856 6.242869 4.712691 0.000000 45 H 4.477375 7.181867 6.118684 1.767529 0.000000 46 H 3.373992 6.437838 6.188013 4.650856 4.329036 47 H 4.722759 6.817273 6.074886 4.768515 4.904863 48 H 3.317559 5.104886 4.705944 4.427621 4.775499 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390045 0.0703934 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4048794680 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3650343139 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000049 0.000002 -0.000007 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3473. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2387 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3473. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1366 31. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000040 0.000004397 0.000001555 2 9 0.000002407 0.000003500 0.000001602 3 9 -0.000001731 -0.000001454 -0.000000828 4 8 -0.000000585 -0.000001067 -0.000000489 5 7 0.000003488 -0.000000938 0.000000382 6 7 0.000003516 -0.000002846 -0.000000203 7 7 0.000005847 -0.000002271 0.000000332 8 7 -0.000001245 0.000001000 -0.000000014 9 7 -0.000003246 -0.000006339 -0.000002714 10 6 0.000004893 -0.000003499 -0.000000542 11 6 0.000005095 -0.000000984 0.000000533 12 6 0.000002546 0.000000557 0.000000655 13 6 -0.000000082 0.000000864 0.000000306 14 6 -0.000000685 0.000002628 0.000000634 15 6 -0.000003110 0.000002772 0.000000396 16 6 -0.000000619 0.000002320 0.000000781 17 6 -0.000000383 0.000002909 0.000000929 18 6 -0.000000996 0.000001141 0.000000267 19 6 -0.000002866 -0.000005006 -0.000002271 20 6 -0.000001526 -0.000000436 -0.000000494 21 6 -0.000000961 -0.000000407 -0.000000235 22 6 -0.000001524 -0.000001882 -0.000000898 23 6 -0.000002335 -0.000003549 -0.000001541 24 6 -0.000002931 -0.000003502 -0.000001800 25 6 -0.000002384 -0.000002056 -0.000001167 26 6 0.000000371 0.000000802 0.000000352 27 6 -0.000000797 -0.000000432 -0.000000132 28 6 -0.000000803 -0.000000098 -0.000000295 29 6 0.000000327 0.000001190 0.000000482 30 6 0.000001289 0.000002499 0.000001238 31 6 0.000001338 0.000002371 0.000000906 32 1 0.000005172 -0.000005178 -0.000000813 33 1 0.000005480 0.000000919 0.000001249 34 1 -0.000001052 -0.000000914 -0.000000518 35 1 0.000000006 0.000003759 0.000001312 36 1 -0.000000141 0.000003458 0.000001170 37 1 -0.000000181 0.000000756 0.000000244 38 1 -0.000001031 -0.000001872 -0.000000813 39 1 -0.000003648 -0.000004778 -0.000002297 40 1 -0.000002838 -0.000002085 -0.000001212 41 1 -0.000001566 -0.000001514 -0.000000765 42 1 0.000000280 0.000001331 0.000000497 43 1 0.000002188 0.000003631 0.000001628 44 1 0.000003273 0.000001846 0.000001222 45 1 0.000002378 -0.000000041 0.000000388 46 1 -0.000003776 0.000001500 -0.000000164 47 1 -0.000003740 0.000004079 0.000000713 48 1 -0.000003075 0.000002919 0.000000430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006339 RMS 0.000002236 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 0.000000057 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= 2.82D-11 DEPred=-2.24D-11 R=-1.26D+00 Trust test=-1.26D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-6.76433888D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052727D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003611 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65389 R6 1.83695 -0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 -0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05306 R20 2.05490 -0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 -0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 -0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 -0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 -0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 -0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 -0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 -0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 -0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85596 -0.00000 0.00000 -0.00000 -0.00000 1.85595 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12652 -0.00000 0.00000 -0.00000 -0.00000 2.12652 A5 2.23828 0.00000 0.00000 0.00000 0.00000 2.23828 A6 1.78433 0.00000 0.00000 0.00000 0.00000 1.78433 A7 1.78512 0.00000 0.00000 0.00000 0.00000 1.78512 A8 1.95843 0.00000 0.00000 0.00000 0.00000 1.95843 A9 2.01205 -0.00000 0.00000 -0.00000 -0.00000 2.01205 A10 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A11 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A12 1.92748 0.00000 0.00000 0.00000 0.00000 1.92748 A13 2.13866 0.00000 0.00000 0.00000 0.00000 2.13866 A14 2.21698 -0.00000 0.00000 -0.00000 -0.00000 2.21698 A15 1.97194 -0.00000 0.00000 -0.00000 -0.00000 1.97194 A16 1.87898 0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.88470 0.00000 0.00000 -0.00000 -0.00000 1.88470 A18 1.93174 0.00000 0.00000 0.00000 0.00000 1.93174 A19 1.89592 0.00000 0.00000 -0.00000 -0.00000 1.89592 A20 1.89888 -0.00000 0.00000 0.00000 0.00000 1.89888 A21 1.91452 0.00000 0.00000 -0.00000 -0.00000 1.91452 A22 1.92787 -0.00000 0.00000 0.00000 0.00000 1.92787 A23 1.86674 -0.00000 0.00000 -0.00000 -0.00000 1.86674 A24 1.90099 0.00000 0.00000 0.00000 0.00000 1.90099 A25 1.93940 -0.00000 0.00000 0.00000 0.00000 1.93940 A26 1.91438 -0.00000 0.00000 -0.00000 -0.00000 1.91438 A27 1.94144 -0.00000 0.00000 0.00000 0.00000 1.94144 A28 1.91691 0.00000 0.00000 0.00000 0.00000 1.91691 A29 1.87947 0.00000 0.00000 0.00000 0.00000 1.87947 A30 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A31 1.91199 0.00000 0.00000 0.00000 0.00000 1.91199 A32 1.89700 0.00000 0.00000 0.00000 0.00000 1.89700 A33 1.91786 -0.00000 0.00000 -0.00000 -0.00000 1.91786 A34 1.92685 -0.00000 0.00000 -0.00000 -0.00000 1.92685 A35 1.92851 0.00000 0.00000 0.00000 0.00000 1.92852 A36 1.89886 0.00000 0.00000 0.00000 0.00000 1.89886 A37 1.89673 -0.00000 0.00000 -0.00000 -0.00000 1.89673 A38 1.89439 -0.00000 0.00000 0.00000 0.00000 1.89439 A39 1.98566 0.00000 0.00000 -0.00000 -0.00000 1.98566 A40 2.14989 0.00000 0.00000 0.00000 0.00000 2.14989 A41 2.14761 -0.00000 0.00000 -0.00000 -0.00000 2.14761 A42 1.92937 -0.00000 0.00000 0.00000 0.00000 1.92937 A43 2.10589 0.00000 0.00000 -0.00000 -0.00000 2.10588 A44 2.24779 0.00000 0.00000 0.00000 0.00000 2.24780 A45 1.98937 0.00000 0.00000 -0.00000 -0.00000 1.98937 A46 2.08545 -0.00000 0.00000 -0.00000 -0.00000 2.08545 A47 2.20833 0.00000 0.00000 0.00000 0.00000 2.20833 A48 2.11579 0.00000 0.00000 0.00000 0.00000 2.11579 A49 2.09186 -0.00000 0.00000 0.00000 0.00000 2.09186 A50 2.07553 0.00000 0.00000 -0.00000 -0.00000 2.07553 A51 2.10838 -0.00000 0.00000 0.00000 0.00000 2.10838 A52 2.09832 0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07639 -0.00000 0.00000 -0.00000 -0.00000 2.07639 A54 2.09019 -0.00000 0.00000 0.00000 0.00000 2.09019 A55 2.10031 -0.00000 0.00000 -0.00000 -0.00000 2.10031 A56 2.09266 0.00000 0.00000 0.00000 0.00000 2.09266 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09549 -0.00000 0.00000 0.00000 0.00000 2.09549 A59 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A60 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A61 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A62 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A63 2.10810 -0.00000 0.00000 0.00000 0.00000 2.10810 A64 2.08179 0.00000 0.00000 0.00000 0.00000 2.08179 A65 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A66 2.10319 -0.00000 0.00000 -0.00000 -0.00000 2.10319 A67 2.13501 0.00000 0.00000 0.00000 0.00000 2.13501 A68 2.04497 0.00000 0.00000 -0.00000 -0.00000 2.04497 A69 2.08945 -0.00000 0.00000 -0.00000 -0.00000 2.08945 A70 2.09013 -0.00000 0.00000 -0.00000 -0.00000 2.09013 A71 2.10361 0.00000 0.00000 0.00000 0.00000 2.10361 A72 2.06888 0.00000 0.00000 -0.00000 -0.00000 2.06888 A73 2.07449 0.00000 0.00000 0.00000 0.00000 2.07449 A74 2.13982 -0.00000 0.00000 0.00000 0.00000 2.13982 A75 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 A76 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A77 2.12099 0.00000 0.00000 0.00000 0.00000 2.12099 A78 2.07770 -0.00000 0.00000 -0.00000 -0.00000 2.07770 A79 2.12204 0.00000 0.00000 0.00000 0.00000 2.12204 A80 2.08344 0.00000 0.00000 0.00000 0.00000 2.08344 A81 2.07417 -0.00000 0.00000 -0.00000 -0.00000 2.07417 A82 2.05734 -0.00000 0.00000 -0.00000 -0.00000 2.05734 A83 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A84 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D2 3.13329 -0.00000 0.00000 -0.00001 -0.00001 3.13328 D3 0.00539 0.00000 0.00000 0.00000 0.00000 0.00539 D4 -3.11981 0.00000 0.00000 -0.00000 -0.00000 -3.11981 D5 1.23305 0.00000 0.00000 0.00001 0.00001 1.23306 D6 -0.86260 -0.00000 0.00000 0.00001 0.00001 -0.86259 D7 -2.94506 0.00000 0.00000 0.00001 0.00001 -2.94505 D8 0.00640 -0.00000 0.00000 0.00000 0.00000 0.00640 D9 3.07635 -0.00000 0.00000 -0.00000 -0.00000 3.07635 D10 -0.00823 -0.00000 0.00000 -0.00000 -0.00000 -0.00823 D11 -3.13780 0.00000 0.00000 0.00000 0.00000 -3.13780 D12 -3.07232 0.00000 0.00000 0.00000 0.00000 -3.07232 D13 0.08129 0.00000 0.00000 0.00001 0.00001 0.08130 D14 -1.35646 -0.00000 0.00000 -0.00003 -0.00003 -1.35649 D15 2.78835 -0.00000 0.00000 -0.00003 -0.00003 2.78832 D16 0.74082 -0.00000 0.00000 -0.00003 -0.00003 0.74078 D17 1.69926 -0.00000 0.00000 -0.00004 -0.00004 1.69922 D18 -0.43912 -0.00000 0.00000 -0.00004 -0.00004 -0.43916 D19 -2.48665 -0.00000 0.00000 -0.00004 -0.00004 -2.48669 D20 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D21 3.13065 -0.00000 0.00000 -0.00000 -0.00000 3.13065 D22 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D23 -3.13520 0.00000 0.00000 0.00000 0.00000 -3.13520 D24 0.00600 0.00000 0.00000 0.00000 0.00000 0.00601 D25 3.13490 -0.00000 0.00000 -0.00000 -0.00000 3.13490 D26 -0.00604 0.00000 0.00000 0.00000 0.00000 -0.00604 D27 -3.13898 0.00000 0.00000 0.00001 0.00001 -3.13897 D28 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D29 -3.13912 -0.00000 0.00000 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D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12212 0.00000 0.00000 0.00000 0.00000 3.12212 D122 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D123 -0.01631 0.00000 0.00000 -0.00000 -0.00000 -0.01631 D124 -3.13658 -0.00000 0.00000 0.00000 0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.884231D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901837 8.101488 6.704212 2 9 0 -1.704632 11.027363 3.033233 3 9 0 2.317920 9.179426 -0.077769 4 8 0 1.178726 8.316921 4.486457 5 7 0 1.080396 11.284867 4.982749 6 7 0 2.362977 11.070295 5.339896 7 7 0 2.165393 13.019799 4.214692 8 7 0 -0.479054 7.325834 6.511565 9 7 0 3.573591 4.012750 12.031482 10 6 0 2.969505 12.137811 4.858380 11 6 0 0.983845 12.443666 4.310734 12 6 0 0.046617 10.313062 5.239228 13 6 0 0.063795 9.133631 4.237091 14 6 0 -1.256566 8.316979 4.394174 15 6 0 -1.258386 7.086946 3.485878 16 6 0 -1.425893 7.893489 5.822673 17 6 0 -2.170079 7.374668 8.070936 18 6 0 -0.876430 7.028219 7.795204 19 6 0 2.818878 4.523972 11.315279 20 6 0 0.069651 6.386336 8.713030 21 6 0 -0.206002 6.278556 10.080084 22 6 0 0.689030 5.667109 10.935954 23 6 0 1.889062 5.153206 10.434080 24 6 0 2.177872 5.258797 9.070991 25 6 0 1.273041 5.869964 8.223220 26 6 0 0.190193 9.631059 2.809688 27 6 0 1.219912 9.176780 1.992226 28 6 0 1.314256 9.633869 0.690920 29 6 0 0.417199 10.536719 0.151817 30 6 0 -0.612065 11.000273 0.959339 31 6 0 -0.703519 10.541395 2.257943 32 1 0 4.029054 12.287945 4.982914 33 1 0 0.047280 12.817210 3.931509 34 1 0 1.001542 7.861373 5.326699 35 1 0 -2.084783 8.971397 4.123439 36 1 0 -2.727151 7.231303 8.980380 37 1 0 -1.121351 6.686724 10.484312 38 1 0 0.469735 5.590265 11.990836 39 1 0 3.104894 4.861000 8.684483 40 1 0 1.490040 5.946646 7.168359 41 1 0 1.939321 8.473080 2.379003 42 1 0 0.526702 10.868979 -0.869552 43 1 0 -1.338848 11.711806 0.596602 44 1 0 -0.907940 10.830812 5.206112 45 1 0 0.197107 9.919365 6.241629 46 1 0 -0.406006 6.452287 3.720487 47 1 0 -2.172322 6.512835 3.626487 48 1 0 -1.194026 7.384737 2.440870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844598 0.000000 3 F 8.625722 5.410557 0.000000 4 O 4.649284 4.215698 4.782660 0.000000 5 N 5.381033 3.409297 5.619003 3.010761 0.000000 6 N 6.196244 4.676321 5.738336 3.116389 1.348558 7 N 7.487610 4.510293 5.761679 4.812944 2.185662 8 N 2.551202 5.225147 7.394470 2.798491 4.521406 9 N 9.328920 12.571114 13.225173 9.010475 10.429973 10 C 7.360139 5.139242 5.791560 4.236085 2.076466 11 C 6.299347 3.296336 5.629741 4.135080 1.343035 12 C 3.966184 2.905773 5.891893 2.415143 1.441834 13 C 3.993367 2.857066 4.868387 1.404376 2.493452 14 C 2.844227 3.065796 5.789563 2.437040 3.823111 15 C 3.753385 3.991354 5.465164 2.907492 5.033196 16 C 1.731700 4.204740 7.105279 2.957838 4.299814 17 C 1.712212 6.239974 9.476322 4.995080 5.949130 18 C 2.538591 6.273392 8.764432 4.102710 5.464259 19 C 8.172340 11.460738 12.317701 7.981815 9.425124 20 C 3.975781 7.546344 9.493904 4.777146 6.239568 21 C 4.689043 8.628741 10.861271 6.112370 7.259531 22 C 6.060377 9.844539 11.674406 6.989801 8.194695 23 C 6.749593 10.109050 11.264694 6.774060 8.244284 24 C 6.283787 9.208947 9.954434 5.600747 7.364217 25 C 4.971589 7.899447 8.997262 4.467649 6.313393 26 C 5.202648 2.364317 3.615052 2.348555 2.872235 27 C 6.351998 3.614043 2.343183 2.638606 3.661519 28 C 7.502220 4.067178 1.343407 4.019804 4.604377 29 C 7.738232 3.611850 2.346847 4.929151 4.933302 30 C 6.830049 2.344242 3.602206 4.779945 4.374157 31 C 5.527662 1.356269 4.054578 3.668433 3.340609 32 H 8.278076 6.185909 6.180726 4.913234 3.114602 33 H 6.214757 2.660761 5.870569 4.673407 2.126149 34 H 4.146272 4.754667 5.716501 0.972072 3.441632 35 H 2.843362 2.357978 6.089107 3.348225 4.013591 36 H 2.443089 7.129108 10.549786 6.052255 6.849077 37 H 4.411444 8.642912 11.384186 6.627380 7.500520 38 H 6.754416 10.701802 12.725922 8.015799 9.050673 39 H 7.106551 9.648430 9.800265 5.768617 7.685539 40 H 4.913996 7.288270 7.977633 3.592731 5.782846 41 H 6.502486 4.497862 2.584180 2.245942 3.927263 42 H 8.762179 4.498407 2.586498 5.968665 5.893129 43 H 7.265000 2.557230 4.498852 5.744074 5.027256 44 H 3.697180 2.322661 6.407234 3.345404 2.051715 45 H 3.622446 3.890768 6.706724 2.571387 2.056592 46 H 4.225121 4.805213 5.411452 2.564166 5.211193 47 H 3.539548 4.577297 6.402695 3.901769 5.932277 48 H 4.648272 3.725632 4.679553 3.268539 5.181232 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844681 6.685056 0.000000 9 N 9.800605 12.008837 7.607229 0.000000 10 C 1.318834 1.356036 6.146601 10.855180 0.000000 11 C 2.201665 1.318032 5.759856 11.721650 2.082380 12 C 2.439069 3.586825 3.289180 9.913031 3.466702 13 C 3.202044 4.418090 2.955681 9.964669 4.225429 14 C 4.645023 5.818809 2.463786 10.009260 5.716111 15 C 5.693744 6.888554 3.133562 10.287178 6.728303 16 C 4.967968 6.462352 1.301272 8.865905 6.185761 17 C 6.454831 8.095334 2.300780 7.744557 7.708656 18 C 5.732424 7.613921 1.376304 6.844106 7.037335 19 C 8.875100 11.091639 6.465481 1.159261 9.984227 20 C 6.211027 8.284323 2.455643 5.378069 7.506460 21 C 7.213169 9.245037 3.729031 4.819456 8.466458 22 C 7.956908 10.070604 4.867340 3.501111 9.165558 23 C 7.822228 10.031971 5.070937 2.586497 9.002250 24 C 6.908606 9.155160 4.228777 3.502166 8.105159 25 C 6.045242 8.245285 2.849413 4.821269 7.313415 26 C 3.632401 4.166414 4.412012 11.316106 4.266792 27 C 4.012342 4.538952 5.170775 11.532288 4.477009 28 C 4.977561 4.960436 6.513286 12.857290 5.135883 29 C 5.566589 5.072359 7.180491 13.915869 5.588335 30 C 5.295758 4.731816 6.659310 13.745455 5.415178 31 C 4.379676 4.266381 5.336995 12.507555 4.775135 32 H 2.094258 2.144530 6.876217 10.879734 1.077355 33 H 3.224549 2.146541 6.090068 12.472487 3.140075 34 H 3.485808 5.403745 1.970501 8.147481 4.730763 35 H 5.066331 5.870424 3.315025 10.915242 6.009337 36 H 7.341689 8.952958 3.340348 7.705040 8.574182 37 H 7.604029 9.498350 4.074767 5.620174 8.837452 38 H 8.823270 10.887683 5.825359 3.481972 9.999557 39 H 7.091689 9.350279 4.862269 3.484480 8.222493 40 H 5.509726 7.694787 2.492161 5.633037 6.771658 41 H 3.961300 4.908515 4.923696 10.758055 4.542999 42 H 6.478401 5.758547 8.249019 14.924077 6.355031 43 H 6.050940 5.203952 7.413689 14.634342 6.075041 44 H 3.282400 3.901275 3.764708 10.637470 4.106548 45 H 2.613188 4.194677 2.693783 8.933708 3.810652 46 H 5.622789 7.070258 2.925498 9.532112 6.709252 47 H 6.653958 7.842343 3.442645 10.483791 7.719864 48 H 5.885573 6.796033 4.133427 11.228549 6.765431 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436313 1.547783 0.000000 14 C 4.696376 2.529180 1.560432 0.000000 15 C 5.865359 3.896806 2.549785 1.529047 0.000000 16 C 5.366275 2.891889 2.504235 1.499542 2.477738 17 C 7.055572 4.643971 4.773103 3.903977 4.683665 18 C 6.702927 4.263241 4.239924 3.656831 4.326619 19 C 10.730916 8.838404 8.884829 8.882446 9.191977 20 C 7.543687 5.242805 5.251828 4.913121 5.438534 21 C 8.527000 6.306738 6.508826 6.130940 6.726407 22 C 9.481676 7.379042 7.568518 7.321342 7.830198 23 C 9.563765 7.550179 7.588021 7.508989 7.869135 24 C 8.701040 6.691057 6.546011 6.558999 6.807605 25 C 7.655373 5.490850 5.291788 5.200807 5.507411 26 C 3.285389 2.527529 1.516868 2.516051 3.004684 27 C 4.012948 3.634664 2.525448 3.555496 3.569364 28 C 4.594256 4.770253 3.793312 4.696532 4.573521 29 C 4.610220 5.105792 4.333937 5.072113 5.081779 30 C 3.982733 4.384470 3.832074 4.406080 4.702686 31 C 3.267993 3.082677 2.547075 3.133268 3.707954 32 H 3.122399 4.452601 5.121448 6.637241 7.566275 33 H 1.077265 2.825046 3.696269 4.708094 5.894003 34 H 4.693603 2.632548 1.919702 2.485203 3.015897 35 H 4.637694 2.754617 2.157689 1.089726 2.154199 36 H 7.921226 5.584554 5.822974 4.937064 5.689259 37 H 8.699844 6.482698 6.813200 6.306013 7.011207 38 H 10.306182 8.250336 8.534682 8.253748 8.806859 39 H 9.006962 7.137775 6.876261 7.026585 7.142727 40 H 7.115724 4.987044 4.558880 4.567103 4.734426 41 H 4.517751 3.892139 2.721473 3.781399 3.656757 42 H 5.433597 6.152781 5.413272 6.115518 6.038219 43 H 4.441317 5.042814 4.676275 5.094425 5.453780 44 H 2.642319 1.086435 2.182589 2.664609 4.135040 45 H 3.274050 1.087406 2.157156 2.844978 4.211321 46 H 6.178730 4.173371 2.770776 2.157402 1.088295 47 H 6.753099 4.686827 3.498804 2.163998 1.088418 48 H 5.816553 4.236165 2.804845 2.165268 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598631 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713988 3.015914 2.496426 3.708662 1.398727 22 C 5.964504 4.393017 3.763987 2.446815 2.417087 23 C 6.305803 5.195765 4.257615 1.427237 2.791573 24 C 5.520896 4.937783 3.753298 2.446974 2.417452 25 C 4.140232 3.760639 2.478907 3.709735 1.398107 26 C 3.835226 6.192165 5.724319 10.263401 6.737374 27 C 4.829021 7.189601 6.533416 10.541566 7.367420 28 C 6.072251 8.468129 7.877777 11.884946 8.743556 29 C 6.522443 8.910949 8.509079 12.905195 9.520548 30 C 5.828074 8.133095 7.910509 12.686975 9.048363 31 C 4.498947 6.780106 6.559997 11.430310 7.715598 32 H 7.054989 8.491491 7.722530 10.091712 8.026184 33 H 5.476291 7.188379 7.020954 11.444632 8.013712 34 H 2.477794 4.222192 3.211611 7.092535 3.809383 35 H 2.117408 4.259055 4.326421 9.774868 5.691087 36 H 3.478919 1.076091 2.207046 6.598471 2.933861 37 H 4.824925 2.719831 2.721747 4.570931 2.155494 38 H 6.851604 5.051567 4.634997 2.666802 3.396735 39 H 6.157433 5.875399 4.619373 2.667672 3.397083 40 H 3.755493 4.031174 2.676362 4.581130 2.144025 41 H 4.849686 7.105757 6.273063 9.809491 6.926043 42 H 7.579713 9.970715 9.581139 13.927788 10.589092 43 H 6.472939 8.681438 8.600563 13.558822 9.809225 44 H 3.045700 4.663169 4.600447 9.538728 5.745217 45 H 2.629415 3.927521 3.453232 7.856582 4.313509 46 H 2.745255 4.784260 4.142018 8.473437 5.015585 47 H 2.699370 4.527238 4.395811 9.380041 5.560159 48 H 3.427709 5.714055 5.375581 10.150986 6.475622 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782291 2.404398 1.382375 0.000000 26 C 8.015916 9.055271 9.003815 7.891227 6.680174 27 C 8.708983 9.622364 9.375596 8.147220 7.054299 28 C 10.085916 11.003945 10.739456 9.492770 8.420464 29 C 10.820851 11.835734 11.699296 10.512283 9.362618 30 C 10.278496 11.387200 11.411159 10.322170 9.090526 31 C 8.922175 10.050160 10.129327 9.089877 7.830299 32 H 8.945927 9.509464 9.230346 8.339555 7.699718 33 H 8.979038 10.029857 10.218246 9.385270 8.257451 34 H 5.153460 6.031269 5.848693 4.709233 3.525515 35 H 6.801678 8.063666 8.378199 7.512117 6.140201 36 H 2.910887 4.235713 5.266987 5.287554 4.292793 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150517 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136880 1.079676 41 H 8.290054 9.091651 8.712541 7.427734 6.432341 42 H 11.895519 12.901774 12.739631 11.533209 10.403157 43 H 10.988174 12.147133 12.256043 11.217125 9.955620 44 H 6.706069 7.876879 8.209146 7.450293 6.202389 45 H 5.305820 6.352980 6.569295 5.800829 4.634866 46 H 6.365112 7.340202 7.212994 6.060424 4.840754 47 H 6.750571 7.894992 8.042808 7.080920 5.780464 48 H 7.781865 8.869194 8.853055 7.736138 6.466570 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385749 1.380328 32 H 5.149641 5.149256 5.730223 6.281065 6.275925 33 H 3.380896 4.288195 4.715963 4.429848 3.545390 34 H 3.182046 3.591196 4.972924 5.854770 5.615180 35 H 2.708618 3.937672 4.875912 4.948124 4.036925 36 H 7.235134 8.258237 9.529976 9.937618 9.111302 37 H 8.324008 9.154092 10.513247 11.133285 10.468581 38 H 10.034921 10.648852 12.031295 12.830921 12.334196 39 H 8.109388 8.183240 9.480703 10.594522 10.544398 40 H 5.853419 6.107298 7.455450 8.452906 8.277072 41 H 2.141461 1.078118 2.141906 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896230 4.194358 5.172793 5.233392 4.260439 45 H 3.444036 4.433394 5.669206 6.124980 5.452129 46 H 3.360001 3.612943 4.718055 5.485951 5.324526 47 H 3.996494 4.612447 5.524005 5.913594 5.448411 48 H 2.664218 3.039704 3.796366 4.215543 3.950407 31 32 33 34 35 31 C 0.000000 32 H 5.733510 0.000000 33 H 2.922987 4.152119 0.000000 34 H 4.416674 5.373876 5.236171 0.000000 35 H 2.802295 7.008365 4.401454 3.493622 0.000000 36 H 7.761634 9.337862 8.024395 5.258282 5.199081 37 H 9.094295 9.389661 9.049186 5.699776 6.827051 38 H 10.982687 10.326599 10.833279 7.060558 8.936081 39 H 9.384632 8.349563 9.759152 4.970015 8.039356 40 H 7.073585 7.171809 7.730679 2.701208 5.585697 41 H 3.358152 5.069569 4.986136 3.153177 4.414158 42 H 3.376682 6.966439 5.203425 6.903962 5.945640 43 H 2.129215 6.956006 3.776886 6.532769 4.528227 44 H 2.969385 5.152374 2.546141 3.532454 2.452461 45 H 4.131319 4.677429 3.708989 2.391557 3.254596 46 H 4.352971 7.437633 6.384532 2.558639 3.053945 47 H 4.501066 8.581891 6.690651 3.844827 2.509811 48 H 3.199774 7.601579 5.768415 3.657282 2.478302 36 37 38 39 40 36 H 0.000000 37 H 2.266488 0.000000 38 H 4.687849 2.450182 0.000000 39 H 6.302272 4.943056 4.290438 0.000000 40 H 4.766388 4.285163 4.942096 2.466783 0.000000 41 H 8.179007 8.846175 10.141876 7.359672 5.433476 42 H 10.992789 12.211370 13.901714 11.576808 9.474460 43 H 9.606770 11.093491 13.060352 11.493224 9.188452 44 H 5.523685 6.714045 8.682960 7.990029 5.784099 45 H 4.824700 5.494421 7.202001 6.325332 4.279369 46 H 5.801815 6.805586 8.361141 6.284893 3.967176 47 H 5.430304 6.940067 8.820087 7.494058 5.126239 48 H 6.718572 8.073999 9.858503 7.989536 5.623297 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517984 0.000000 44 H 4.653852 6.242864 4.712686 0.000000 45 H 4.477379 7.181872 6.118686 1.767529 0.000000 46 H 3.373981 6.437824 6.188004 4.650861 4.329034 47 H 4.722752 6.817264 6.074881 4.768523 4.904856 48 H 3.317557 5.104875 4.705935 4.427624 4.775496 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390042 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4042771846 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3644320367 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000059 -0.000001 0.000007 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 3.81D-15 for 1304 830. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 2749 2633. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000031 0.000004235 0.000001348 2 9 0.000002411 0.000003569 0.000001655 3 9 -0.000001791 -0.000001400 -0.000000781 4 8 -0.000000974 -0.000000855 -0.000000405 5 7 0.000004047 -0.000000804 0.000000244 6 7 0.000003652 -0.000002931 -0.000000479 7 7 0.000005644 -0.000002258 0.000000088 8 7 -0.000001195 0.000000796 0.000000231 9 7 -0.000003232 -0.000006290 -0.000002723 10 6 0.000004896 -0.000003878 -0.000000086 11 6 0.000004983 -0.000000324 0.000000865 12 6 0.000002382 0.000000364 0.000000557 13 6 0.000000636 0.000000514 0.000000216 14 6 -0.000000950 0.000002487 0.000000832 15 6 -0.000002931 0.000002786 0.000000413 16 6 -0.000000826 0.000002529 0.000000619 17 6 -0.000000309 0.000002921 0.000000931 18 6 -0.000000972 0.000001107 0.000000153 19 6 -0.000002906 -0.000005073 -0.000002212 20 6 -0.000001449 -0.000000442 -0.000000354 21 6 -0.000000950 -0.000000398 -0.000000393 22 6 -0.000001297 -0.000001924 -0.000000913 23 6 -0.000002443 -0.000003442 -0.000001706 24 6 -0.000002906 -0.000003613 -0.000001641 25 6 -0.000002507 -0.000002044 -0.000001080 26 6 0.000000254 0.000000954 0.000000304 27 6 -0.000000747 -0.000000323 -0.000000374 28 6 -0.000000639 -0.000000319 -0.000000055 29 6 0.000000248 0.000001298 0.000000440 30 6 0.000001375 0.000002523 0.000000960 31 6 0.000001298 0.000002217 0.000001165 32 1 0.000005170 -0.000005138 -0.000000872 33 1 0.000005367 0.000000675 0.000001225 34 1 -0.000000971 -0.000000915 -0.000000472 35 1 -0.000000019 0.000003845 0.000001273 36 1 -0.000000133 0.000003512 0.000001173 37 1 -0.000000183 0.000000854 0.000000239 38 1 -0.000001001 -0.000001843 -0.000000814 39 1 -0.000003701 -0.000004785 -0.000002271 40 1 -0.000002875 -0.000002089 -0.000001227 41 1 -0.000001597 -0.000001494 -0.000000842 42 1 0.000000263 0.000001348 0.000000493 43 1 0.000002198 0.000003635 0.000001623 44 1 0.000003060 0.000001834 0.000001163 45 1 0.000002375 0.000000043 0.000000457 46 1 -0.000003850 0.000001507 -0.000000169 47 1 -0.000003807 0.000004032 0.000000710 48 1 -0.000003130 0.000002997 0.000000490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006290 RMS 0.000002237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000063 Search for a local minimum. Step number 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= -4.59D-11 DEPred=-2.88D-11 R= 1.59D+00 Trust test= 1.59D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-7.23619991D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052725D-03 Quartic linear search produced a step of -0.16793. Iteration 1 RMS(Cart)= 0.00000856 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 -0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 -0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 -0.00000 -0.00000 -0.00000 -0.00000 2.53867 R5 2.65389 -0.00000 -0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 -0.00000 -0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 -0.00000 0.00000 -0.00000 0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 -0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 -0.00000 -0.00000 0.00000 -0.00000 2.60084 R15 2.19069 0.00000 -0.00000 0.00000 0.00000 2.19069 R16 2.03591 0.00000 -0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 0.00000 2.03574 R18 2.92489 0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05306 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 0.00000 0.00000 -0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 0.00000 -0.00000 0.00000 0.00000 2.86647 R23 2.88948 -0.00000 -0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 -0.00000 -0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 0.00000 0.00000 -0.00000 0.00000 2.05928 R26 2.05658 -0.00000 -0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 -0.00000 -0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 -0.00000 -0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 0.00000 0.00000 -0.00000 0.00000 2.03352 R31 2.77055 0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 -0.00000 -0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 -0.00000 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1.85595 0.00000 0.00000 0.00000 0.00000 1.85596 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12652 0.00000 0.00000 -0.00000 0.00000 2.12652 A5 2.23828 -0.00000 -0.00000 -0.00000 -0.00000 2.23828 A6 1.78433 -0.00000 -0.00000 -0.00000 -0.00000 1.78433 A7 1.78512 -0.00000 -0.00000 -0.00000 -0.00000 1.78512 A8 1.95843 -0.00000 -0.00000 -0.00000 -0.00000 1.95843 A9 2.01205 0.00000 0.00000 0.00000 0.00000 2.01205 A10 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A11 2.15007 -0.00000 -0.00000 -0.00000 -0.00000 2.15007 A12 1.92748 -0.00000 -0.00000 -0.00000 -0.00000 1.92748 A13 2.13866 -0.00000 -0.00000 -0.00000 -0.00000 2.13866 A14 2.21698 0.00000 0.00000 0.00000 0.00000 2.21698 A15 1.97194 0.00000 0.00000 0.00000 0.00000 1.97194 A16 1.87898 -0.00000 -0.00000 0.00000 0.00000 1.87898 A17 1.88470 -0.00000 0.00000 -0.00000 -0.00000 1.88470 A18 1.93174 -0.00000 -0.00000 0.00000 -0.00000 1.93174 A19 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A20 1.89888 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-6.385425D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901833 8.101494 6.704210 2 9 0 -1.704633 11.027361 3.033236 3 9 0 2.317919 9.179436 -0.077773 4 8 0 1.178727 8.316917 4.486452 5 7 0 1.080395 11.284862 4.982753 6 7 0 2.362976 11.070289 5.339899 7 7 0 2.165389 13.019798 4.214703 8 7 0 -0.479054 7.325825 6.511560 9 7 0 3.573590 4.012757 12.031487 10 6 0 2.969502 12.137808 4.858388 11 6 0 0.983842 12.443664 4.310743 12 6 0 0.046617 10.313055 5.239228 13 6 0 0.063795 9.133626 4.237088 14 6 0 -1.256565 8.316973 4.394169 15 6 0 -1.258383 7.086941 3.485873 16 6 0 -1.425892 7.893484 5.822669 17 6 0 -2.170075 7.374677 8.070935 18 6 0 -0.876429 7.028218 7.795201 19 6 0 2.818877 4.523977 11.315282 20 6 0 0.069651 6.386337 8.713029 21 6 0 -0.205998 6.278568 10.080084 22 6 0 0.689035 5.667123 10.935956 23 6 0 1.889061 5.153209 10.434082 24 6 0 2.177867 5.258788 9.070991 25 6 0 1.273037 5.869954 8.223218 26 6 0 0.190193 9.631059 2.809686 27 6 0 1.219912 9.176782 1.992222 28 6 0 1.314255 9.633875 0.690918 29 6 0 0.417198 10.536727 0.151818 30 6 0 -0.612066 11.000278 0.959341 31 6 0 -0.703520 10.541396 2.257945 32 1 0 4.029051 12.287943 4.982922 33 1 0 0.047276 12.817206 3.931519 34 1 0 1.001544 7.861367 5.326693 35 1 0 -2.084782 8.971391 4.123434 36 1 0 -2.727144 7.231319 8.980383 37 1 0 -1.121343 6.686746 10.484312 38 1 0 0.469743 5.590290 11.990840 39 1 0 3.104886 4.860982 8.684483 40 1 0 1.490032 5.946627 7.168356 41 1 0 1.939321 8.473082 2.378996 42 1 0 0.526701 10.868991 -0.869550 43 1 0 -1.338849 11.711811 0.596607 44 1 0 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6.239964 9.476323 4.995079 5.949115 18 C 2.538591 6.273387 8.764435 4.102710 5.464251 19 C 8.172340 11.460735 12.317709 7.981817 9.425116 20 C 3.975781 7.546339 9.493909 4.777148 6.239560 21 C 4.689042 8.628732 10.861273 6.112368 7.259515 22 C 6.060377 9.844530 11.674409 6.989800 8.194679 23 C 6.749592 10.109046 11.264702 6.774062 8.244276 24 C 6.283787 9.208948 9.954445 5.600752 7.364217 25 C 4.971589 7.899448 8.997272 4.467655 6.313394 26 C 5.202644 2.364317 3.615052 2.348556 2.872237 27 C 6.351996 3.614043 2.343183 2.638607 3.661522 28 C 7.502218 4.067178 1.343407 4.019805 4.604378 29 C 7.738228 3.611850 2.346847 4.929152 4.933303 30 C 6.830044 2.344242 3.602206 4.779945 4.374158 31 C 5.527656 1.356269 4.054578 3.668434 3.340610 32 H 8.278064 6.185909 6.180730 4.913235 3.114602 33 H 6.214741 2.660760 5.870572 4.673407 2.126148 34 H 4.146271 4.754666 5.716502 0.972072 3.441632 35 H 2.843360 2.357978 6.089105 3.348225 4.013592 36 H 2.443089 7.129096 10.549787 6.052253 6.849058 37 H 4.411443 8.642899 11.384185 6.627375 7.500498 38 H 6.754415 10.701790 12.725924 8.015796 9.050653 39 H 7.106551 9.648435 9.800280 5.768625 7.685545 40 H 4.913996 7.288276 7.977646 3.592742 5.782855 41 H 6.502486 4.497863 2.584180 2.245943 3.927265 42 H 8.762176 4.498407 2.586498 5.968667 5.893130 43 H 7.264993 2.557231 4.498852 5.744075 5.027256 44 H 3.697166 2.322661 6.407234 3.345404 2.051716 45 H 3.622434 3.890767 6.706724 2.571386 2.056592 46 H 4.225127 4.805216 5.411458 2.564167 5.211195 47 H 3.539557 4.577298 6.402697 3.901769 5.932278 48 H 4.648277 3.725636 4.679554 3.268537 5.181233 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844682 6.685056 0.000000 9 N 9.800597 12.008827 7.607229 0.000000 10 C 1.318834 1.356036 6.146601 10.855171 0.000000 11 C 2.201665 1.318032 5.759855 11.721641 2.082381 12 C 2.439070 3.586824 3.289179 9.913025 3.466702 13 C 3.202044 4.418091 2.955682 9.964669 4.225429 14 C 4.645023 5.818810 2.463786 10.009260 5.716111 15 C 5.693745 6.888557 3.133561 10.287181 6.728304 16 C 4.967966 6.462349 1.301272 8.865905 6.185759 17 C 6.454817 8.095318 2.300780 7.744557 7.708641 18 C 5.732416 7.613912 1.376304 6.844106 7.037327 19 C 8.875092 11.091630 6.465481 1.159261 9.984218 20 C 6.211019 8.284314 2.455643 5.378069 7.506452 21 C 7.213153 9.245018 3.729031 4.819456 8.466440 22 C 7.956892 10.070586 4.867340 3.501110 9.165541 23 C 7.822220 10.031962 5.070938 2.586497 9.002241 24 C 6.908608 9.155161 4.228777 3.502166 8.105161 25 C 6.045245 8.245287 2.849414 4.821269 7.313417 26 C 3.632403 4.166417 4.412014 11.316108 4.266794 27 C 4.012344 4.538956 5.170778 11.532293 4.477013 28 C 4.977563 4.960440 6.513289 12.857296 5.135886 29 C 5.566591 5.072362 7.180493 13.915873 5.588338 30 C 5.295759 4.731818 6.659311 13.745456 5.415179 31 C 4.379677 4.266383 5.336996 12.507554 4.775136 32 H 2.094258 2.144530 6.876218 10.879725 1.077355 33 H 3.224549 2.146541 6.090066 12.472477 3.140075 34 H 3.485808 5.403746 1.970504 8.147483 4.730763 35 H 5.066332 5.870425 3.315026 10.915242 6.009338 36 H 7.341671 8.952936 3.340348 7.705039 8.574162 37 H 7.604007 9.498324 4.074766 5.620174 8.837427 38 H 8.823250 10.887659 5.825359 3.481972 9.999534 39 H 7.091697 9.350287 4.862270 3.484480 8.222502 40 H 5.509737 7.694799 2.492161 5.633037 6.771670 41 H 3.961302 4.908519 4.923700 10.758062 4.543003 42 H 6.478402 5.758550 8.249021 14.924082 6.355033 43 H 6.050940 5.203953 7.413689 14.634342 6.075042 44 H 3.282400 3.901275 3.764706 10.637462 4.106548 45 H 2.613189 4.194676 2.693781 8.933701 3.810652 46 H 5.622790 7.070262 2.925497 9.532116 6.709255 47 H 6.653958 7.842345 3.442644 10.483797 7.719865 48 H 5.885573 6.796036 4.133426 11.228552 6.765433 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436314 1.547783 0.000000 14 C 4.696377 2.529180 1.560433 0.000000 15 C 5.865362 3.896805 2.549785 1.529047 0.000000 16 C 5.366272 2.891887 2.504234 1.499542 2.477738 17 C 7.055556 4.643959 4.773099 3.903977 4.683671 18 C 6.702918 4.263234 4.239922 3.656831 4.326621 19 C 10.730907 8.838398 8.884829 8.882447 9.191980 20 C 7.543678 5.242798 5.251827 4.913121 5.438537 21 C 8.526982 6.306725 6.508821 6.130940 6.726411 22 C 9.481659 7.379030 7.568514 7.321341 7.830202 23 C 9.563756 7.550173 7.588021 7.508989 7.869138 24 C 8.701040 6.691057 6.546014 6.559000 6.807607 25 C 7.655374 5.490851 5.291792 5.200808 5.507412 26 C 3.285392 2.527530 1.516868 2.516052 3.004686 27 C 4.012952 3.634664 2.525448 3.555497 3.569366 28 C 4.594259 4.770254 3.793312 4.696533 4.573524 29 C 4.610223 5.105792 4.333938 5.072114 5.081783 30 C 3.982735 4.384469 3.832075 4.406080 4.702690 31 C 3.267995 3.082677 2.547075 3.133268 3.707956 32 H 3.122399 4.452601 5.121448 6.637242 7.566277 33 H 1.077265 2.825045 3.696269 4.708094 5.894005 34 H 4.693603 2.632548 1.919702 2.485203 3.015896 35 H 4.637695 2.754618 2.157689 1.089726 2.154199 36 H 7.921205 5.584539 5.822969 4.937064 5.689266 37 H 8.699819 6.482681 6.813192 6.306011 7.011212 38 H 10.306159 8.250321 8.534676 8.253747 8.806864 39 H 9.006969 7.137779 6.876267 7.026587 7.142728 40 H 7.115734 4.987051 4.558887 4.567105 4.734426 41 H 4.517755 3.892140 2.721474 3.781399 3.656758 42 H 5.433600 6.152781 5.413272 6.115519 6.038223 43 H 4.441318 5.042813 4.676275 5.094426 5.453784 44 H 2.642318 1.086435 2.182589 2.664609 4.135040 45 H 3.274050 1.087406 2.157156 2.844977 4.211319 46 H 6.178734 4.173372 2.770778 2.157402 1.088295 47 H 6.753100 4.686827 3.498804 2.163998 1.088418 48 H 5.816556 4.236165 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598630 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713988 3.015913 2.496426 3.708662 1.398727 22 C 5.964504 4.393016 3.763987 2.446815 2.417087 23 C 6.305803 5.195765 4.257615 1.427237 2.791573 24 C 5.520897 4.937783 3.753298 2.446974 2.417452 25 C 4.140233 3.760639 2.478907 3.709735 1.398107 26 C 3.835226 6.192162 5.724318 10.263402 6.737374 27 C 4.829022 7.189600 6.533417 10.541572 7.367423 28 C 6.072251 8.468128 7.877779 11.884952 8.743559 29 C 6.522443 8.910947 8.509079 12.905199 9.520550 30 C 5.828073 8.133089 7.910507 12.686976 9.048362 31 C 4.498946 6.780100 6.559994 11.430309 7.715596 32 H 7.054988 8.491477 7.722523 10.091704 8.026176 33 H 5.476287 7.188362 7.020944 11.444622 8.013702 34 H 2.477795 4.222191 3.211612 7.092537 3.809384 35 H 2.117408 4.259053 4.326420 9.774868 5.691087 36 H 3.478919 1.076091 2.207046 6.598471 2.933861 37 H 4.824923 2.719830 2.721746 4.570931 2.155494 38 H 6.851603 5.051567 4.634997 2.666802 3.396735 39 H 6.157434 5.875399 4.619373 2.667672 3.397083 40 H 3.755495 4.031174 2.676362 4.581131 2.144024 41 H 4.849688 7.105758 6.273066 9.809498 6.926048 42 H 7.579713 9.970713 9.581139 13.927793 10.589094 43 H 6.472938 8.681432 8.600560 13.558822 9.809223 44 H 3.045696 4.663154 4.600438 9.538720 5.745209 45 H 2.629412 3.927506 3.453222 7.856574 4.313500 46 H 2.745255 4.784266 4.142021 8.473441 5.015588 47 H 2.699372 4.527248 4.395817 9.380047 5.560164 48 H 3.427709 5.714060 5.375583 10.150989 6.475624 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397344 0.000000 25 C 2.408830 2.782291 2.404397 1.382375 0.000000 26 C 8.015912 9.055268 9.003816 7.891232 6.680179 27 C 8.708982 9.622365 9.375601 8.147228 7.054307 28 C 10.085916 11.003946 10.739461 9.492779 8.420472 29 C 10.820849 11.835733 11.699299 10.512290 9.362624 30 C 10.278491 11.387196 11.411159 10.322175 9.090530 31 C 8.922169 10.050155 10.129326 9.089881 7.830302 32 H 8.945909 9.509447 9.230338 8.339557 7.699722 33 H 8.979019 10.029839 10.218236 9.385269 8.257450 34 H 5.153459 6.031268 5.848695 4.709238 3.525520 35 H 6.801677 8.063665 8.378199 7.512118 6.140203 36 H 2.910886 4.235712 5.266986 5.287554 4.292792 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398984 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290057 9.091654 8.712548 7.427744 6.432351 42 H 11.895517 12.901773 12.739634 11.533217 10.403164 43 H 10.988167 12.147127 12.256042 11.217129 9.955624 44 H 6.706054 7.876866 8.209139 7.450292 6.202388 45 H 5.305805 6.352967 6.569287 5.800827 4.634865 46 H 6.365117 7.340207 7.212998 6.060426 4.840756 47 H 6.750579 7.895000 8.042813 7.080922 5.780466 48 H 7.781868 8.869197 8.853057 7.736140 6.466572 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385750 1.380328 32 H 5.149643 5.149259 5.730226 6.281067 6.275926 33 H 3.380898 4.288197 4.715965 4.429850 3.545392 34 H 3.182047 3.591197 4.972925 5.854771 5.615181 35 H 2.708617 3.937671 4.875911 4.948123 4.036924 36 H 7.235129 8.258236 9.529974 9.937614 9.111295 37 H 8.324000 9.154089 10.513243 11.133279 10.468571 38 H 10.034916 10.648851 12.031293 12.830917 12.334190 39 H 8.109396 8.183252 9.480715 10.594533 10.544406 40 H 5.853428 6.107310 7.455462 8.452917 8.277081 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400768 3.862819 3.371302 2.159251 1.079847 44 H 2.896231 4.194359 5.172793 5.233391 4.260439 45 H 3.444036 4.433395 5.669206 6.124980 5.452128 46 H 3.360004 3.612948 4.718061 5.485957 5.324532 47 H 3.996495 4.612448 5.524007 5.913597 5.448413 48 H 2.664218 3.039704 3.796368 4.215546 3.950411 31 32 33 34 35 31 C 0.000000 32 H 5.733511 0.000000 33 H 2.922988 4.152120 0.000000 34 H 4.416674 5.373877 5.236170 0.000000 35 H 2.802294 7.008366 4.401454 3.493622 0.000000 36 H 7.761626 9.337843 8.024373 5.258281 5.199079 37 H 9.094285 9.389636 9.049161 5.699773 6.827048 38 H 10.982679 10.326575 10.833257 7.060556 8.936079 39 H 9.384639 8.349574 9.759157 4.970021 8.039358 40 H 7.073593 7.171822 7.730687 2.701217 5.585700 41 H 3.358152 5.069573 4.986138 3.153179 4.414157 42 H 3.376682 6.966442 5.203427 6.903963 5.945639 43 H 2.129215 6.956007 3.776887 6.532769 4.528226 44 H 2.969385 5.152374 2.546139 3.532454 2.452462 45 H 4.131319 4.677430 3.708988 2.391556 3.254596 46 H 4.352975 7.437636 6.384534 2.558638 3.053945 47 H 4.501067 8.581892 6.690652 3.844827 2.509811 48 H 3.199777 7.601580 5.768417 3.657280 2.478302 36 37 38 39 40 36 H 0.000000 37 H 2.266487 0.000000 38 H 4.687848 2.450183 0.000000 39 H 6.302272 4.943056 4.290438 0.000000 40 H 4.766388 4.285162 4.942096 2.466783 0.000000 41 H 8.179008 8.846175 10.141878 7.359686 5.433489 42 H 10.992786 12.211364 13.901710 11.576820 9.474472 43 H 9.606761 11.093480 13.060343 11.493232 9.188460 44 H 5.523667 6.714025 8.682944 7.990032 5.784104 45 H 4.824682 5.494401 7.201984 6.325335 4.279375 46 H 5.801823 6.805592 8.361147 6.284893 3.967175 47 H 5.430317 6.940077 8.820097 7.494058 5.126237 48 H 6.718578 8.074002 9.858507 7.989537 5.623297 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517984 0.000000 44 H 4.653853 6.242864 4.712686 0.000000 45 H 4.477381 7.181872 6.118686 1.767529 0.000000 46 H 3.373985 6.437831 6.188009 4.650861 4.329032 47 H 4.722753 6.817267 6.074883 4.768522 4.904855 48 H 3.317555 5.104879 4.705940 4.427624 4.775495 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390043 0.0703934 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4044654852 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3646203367 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000006 0.000002 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2710. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2740 416. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2540. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 1366 31. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000032 0.000004322 0.000001469 2 9 0.000002389 0.000003543 0.000001641 3 9 -0.000001759 -0.000001429 -0.000000804 4 8 -0.000000825 -0.000000976 -0.000000519 5 7 0.000003660 -0.000001147 0.000000299 6 7 0.000003523 -0.000002825 -0.000000454 7 7 0.000005974 -0.000002359 0.000000255 8 7 -0.000001164 0.000000981 0.000000145 9 7 -0.000003320 -0.000006265 -0.000002793 10 6 0.000004920 -0.000003521 -0.000000373 11 6 0.000005062 -0.000000543 0.000000818 12 6 0.000002398 0.000000469 0.000000601 13 6 0.000000405 0.000000693 0.000000326 14 6 -0.000000879 0.000002512 0.000000721 15 6 -0.000002993 0.000002814 0.000000417 16 6 -0.000000716 0.000002392 0.000000686 17 6 -0.000000447 0.000002848 0.000000927 18 6 -0.000000990 0.000001197 0.000000153 19 6 -0.000002697 -0.000005163 -0.000002068 20 6 -0.000001435 -0.000000473 -0.000000409 21 6 -0.000000947 -0.000000365 -0.000000287 22 6 -0.000001484 -0.000001881 -0.000000904 23 6 -0.000002456 -0.000003450 -0.000001663 24 6 -0.000002894 -0.000003536 -0.000001782 25 6 -0.000002519 -0.000002079 -0.000001158 26 6 0.000000231 0.000000920 0.000000412 27 6 -0.000000732 -0.000000372 -0.000000278 28 6 -0.000000761 -0.000000170 -0.000000184 29 6 0.000000284 0.000001233 0.000000469 30 6 0.000001401 0.000002468 0.000001067 31 6 0.000001364 0.000002281 0.000001042 32 1 0.000005126 -0.000005151 -0.000000849 33 1 0.000005348 0.000000767 0.000001209 34 1 -0.000000980 -0.000000928 -0.000000462 35 1 -0.000000031 0.000003830 0.000001289 36 1 -0.000000139 0.000003470 0.000001139 37 1 -0.000000171 0.000000804 0.000000244 38 1 -0.000001013 -0.000001869 -0.000000801 39 1 -0.000003644 -0.000004793 -0.000002286 40 1 -0.000002845 -0.000002076 -0.000001217 41 1 -0.000001552 -0.000001526 -0.000000789 42 1 0.000000261 0.000001332 0.000000524 43 1 0.000002187 0.000003632 0.000001630 44 1 0.000003147 0.000001835 0.000001157 45 1 0.000002390 0.000000047 0.000000437 46 1 -0.000003818 0.000001504 -0.000000161 47 1 -0.000003779 0.000004041 0.000000706 48 1 -0.000003113 0.000002959 0.000000458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006265 RMS 0.000002235 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 0.000000030 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= 2.00D-11 DEPred=-6.39D-12 R=-3.13D+00 Trust test=-3.13D+00 RLast= 2.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-1.31042366D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052727D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001120 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 -0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 -0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 -0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 -0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 -0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 -0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 -0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 -0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 -0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 -0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 -0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 -0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 -0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 -0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 -0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 -0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85596 0.00000 0.00000 -0.00000 -0.00000 1.85595 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12652 0.00000 0.00000 0.00000 0.00000 2.12652 A5 2.23828 0.00000 0.00000 -0.00000 -0.00000 2.23828 A6 1.78433 0.00000 0.00000 0.00000 0.00000 1.78433 A7 1.78512 0.00000 0.00000 -0.00000 -0.00000 1.78512 A8 1.95843 -0.00000 0.00000 -0.00000 -0.00000 1.95843 A9 2.01205 -0.00000 0.00000 -0.00000 -0.00000 2.01205 A10 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A11 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A12 1.92748 0.00000 0.00000 0.00000 0.00000 1.92748 A13 2.13866 -0.00000 0.00000 -0.00000 -0.00000 2.13866 A14 2.21698 0.00000 0.00000 0.00000 0.00000 2.21698 A15 1.97194 -0.00000 0.00000 -0.00000 -0.00000 1.97194 A16 1.87898 0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.88470 0.00000 0.00000 0.00000 0.00000 1.88470 A18 1.93174 0.00000 0.00000 -0.00000 -0.00000 1.93174 A19 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A20 1.89888 -0.00000 0.00000 0.00000 0.00000 1.89888 A21 1.91451 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.01043 D103 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D104 3.13706 -0.00000 0.00000 -0.00000 -0.00000 3.13706 D105 0.02911 0.00000 0.00000 -0.00000 -0.00000 0.02911 D106 -3.13400 0.00000 0.00000 0.00000 0.00000 -3.13400 D107 -3.11849 0.00000 0.00000 0.00000 0.00000 -3.11849 D108 0.00158 0.00000 0.00000 0.00000 0.00000 0.00158 D109 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D110 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D111 0.00276 -0.00000 0.00000 0.00000 0.00000 0.00276 D112 -3.14010 -0.00000 0.00000 0.00000 0.00000 -3.14010 D113 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13831 D114 -0.00169 -0.00000 0.00000 0.00000 0.00000 -0.00169 D115 0.00455 0.00000 0.00000 0.00000 0.00000 0.00455 D116 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D117 -0.00481 -0.00000 0.00000 -0.00000 -0.00000 -0.00481 D118 3.13356 -0.00000 0.00000 -0.00000 -0.00000 3.13355 D119 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12212 0.00000 0.00000 0.00000 0.00000 3.12212 D122 0.00185 -0.00000 0.00000 -0.00000 -0.00000 0.00185 D123 -0.01631 0.00000 0.00000 0.00000 0.00000 -0.01631 D124 -3.13658 -0.00000 0.00000 -0.00000 -0.00000 -3.13658 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 0.000011 0.000004 NO Predicted change in Energy=-5.901840D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901840 8.101472 6.704203 2 9 0 -1.704626 11.027364 3.033242 3 9 0 2.317920 9.179436 -0.077772 4 8 0 1.178727 8.316909 4.486450 5 7 0 1.080398 11.284860 4.982749 6 7 0 2.362985 11.070283 5.339872 7 7 0 2.165381 13.019805 4.214702 8 7 0 -0.479053 7.325829 6.511562 9 7 0 3.573589 4.012767 12.031494 10 6 0 2.969504 12.137808 4.858364 11 6 0 0.983835 12.443670 4.310755 12 6 0 0.046624 10.313051 5.239231 13 6 0 0.063798 9.133623 4.237089 14 6 0 -1.256566 8.316974 4.394170 15 6 0 -1.258390 7.086945 3.485870 16 6 0 -1.425893 7.893481 5.822668 17 6 0 -2.170083 7.374656 8.070929 18 6 0 -0.876431 7.028213 7.795200 19 6 0 2.818877 4.523985 11.315288 20 6 0 0.069650 6.386336 8.713030 21 6 0 -0.205998 6.278573 10.080086 22 6 0 0.689035 5.667132 10.935959 23 6 0 1.889061 5.153214 10.434086 24 6 0 2.177866 5.258788 9.070995 25 6 0 1.273035 5.869951 8.223220 26 6 0 0.190196 9.631058 2.809689 27 6 0 1.219914 9.176781 1.992223 28 6 0 1.314257 9.633877 0.690920 29 6 0 0.417202 10.536731 0.151822 30 6 0 -0.612061 11.000283 0.959347 31 6 0 -0.703515 10.541398 2.257949 32 1 0 4.029055 12.287941 4.982884 33 1 0 0.047264 12.817216 3.931549 34 1 0 1.001546 7.861363 5.326694 35 1 0 -2.084781 8.971396 4.123438 36 1 0 -2.727156 7.231287 8.980372 37 1 0 -1.121342 6.686754 10.484312 38 1 0 0.469744 5.590302 11.990843 39 1 0 3.104884 4.860979 8.684488 40 1 0 1.490029 5.946619 7.168357 41 1 0 1.939321 8.473078 2.378995 42 1 0 0.526705 10.868997 -0.869545 43 1 0 -1.338842 11.711819 0.596615 44 1 0 -0.907935 10.830799 5.206121 45 1 0 0.197119 9.919351 6.241629 46 1 0 -0.406011 6.452283 3.720474 47 1 0 -2.172327 6.512835 3.626478 48 1 0 -1.194032 7.384740 2.440862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844597 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649286 4.215698 4.782661 0.000000 5 N 5.381039 3.409288 5.618999 3.010766 0.000000 6 N 6.196259 4.676307 5.738310 3.116387 1.348558 7 N 7.487613 4.510280 5.761687 4.812958 2.185662 8 N 2.551202 5.225142 7.394474 2.798491 4.521403 9 N 9.328919 12.571105 13.225185 9.010477 10.429964 10 C 7.360150 5.139226 5.791543 4.236092 2.076466 11 C 6.299345 3.296329 5.629758 4.135095 1.343035 12 C 3.966190 2.905771 5.891892 2.415143 1.441834 13 C 3.993369 2.857066 4.868387 1.404375 2.493452 14 C 2.844226 3.065795 5.789564 2.437040 3.823110 15 C 3.753380 3.991354 5.465168 2.907492 5.033197 16 C 1.731700 4.204737 7.105281 2.957839 4.299815 17 C 1.712212 6.239969 9.476325 4.995083 5.949132 18 C 2.538591 6.273386 8.764436 4.102711 5.464257 19 C 8.172340 11.460730 12.317712 7.981817 9.425115 20 C 3.975781 7.546336 9.493910 4.777147 6.239562 21 C 4.689042 8.628726 10.861273 6.112367 7.259515 22 C 6.060376 9.844524 11.674409 6.989798 8.194678 23 C 6.749592 10.109041 11.264704 6.774061 8.244276 24 C 6.283786 9.208945 9.954448 5.600753 7.364219 25 C 4.971588 7.899447 8.997275 4.467655 6.313398 26 C 5.202649 2.364317 3.615052 2.348555 2.872232 27 C 6.351999 3.614043 2.343183 2.638607 3.661517 28 C 7.502221 4.067178 1.343407 4.019804 4.604372 29 C 7.738231 3.611850 2.346847 4.929152 4.933294 30 C 6.830048 2.344243 3.602206 4.779945 4.374148 31 C 5.527662 1.356269 4.054578 3.668433 3.340601 32 H 8.278090 6.185891 6.180697 4.913239 3.114602 33 H 6.214746 2.660760 5.870603 4.673424 2.126148 34 H 4.146276 4.754666 5.716503 0.972072 3.441634 35 H 2.843360 2.357976 6.089107 3.348225 4.013588 36 H 2.443089 7.129104 10.549789 6.052257 6.849081 37 H 4.411443 8.642891 11.384183 6.627373 7.500495 38 H 6.754415 10.701783 12.725923 8.015794 9.050650 39 H 7.106550 9.648433 9.800285 5.768626 7.685548 40 H 4.913995 7.288277 7.977650 3.592744 5.782862 41 H 6.502488 4.497863 2.584180 2.245943 3.927263 42 H 8.762179 4.498407 2.586498 5.968666 5.893121 43 H 7.264998 2.557231 4.498852 5.744074 5.027246 44 H 3.697179 2.322662 6.407236 3.345404 2.051715 45 H 3.622459 3.890768 6.706721 2.571386 2.056593 46 H 4.225119 4.805212 5.411455 2.564165 5.211195 47 H 3.539540 4.577297 6.402699 3.901768 5.932277 48 H 4.648267 3.725631 4.679558 3.268540 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844685 6.685055 0.000000 9 N 9.800607 12.008831 7.607229 0.000000 10 C 1.318834 1.356036 6.146604 10.855184 0.000000 11 C 2.201665 1.318032 5.759851 11.721637 2.082381 12 C 2.439070 3.586825 3.289173 9.913017 3.466703 13 C 3.202038 4.418095 2.955679 9.964666 4.225427 14 C 4.645020 5.818810 2.463787 10.009262 5.716110 15 C 5.693739 6.888558 3.133568 10.287191 6.728302 16 C 4.967973 6.462353 1.301272 8.865906 6.185766 17 C 6.454846 8.095335 2.300780 7.744556 7.708667 18 C 5.732433 7.613920 1.376304 6.844106 7.037342 19 C 8.875103 11.091634 6.465482 1.159261 9.984231 20 C 6.211034 8.284320 2.455643 5.378069 7.506466 21 C 7.213167 9.245018 3.729030 4.819456 8.466452 22 C 7.956906 10.070586 4.867340 3.501111 9.165553 23 C 7.822233 10.031966 5.070938 2.586498 9.002254 24 C 6.908619 9.155169 4.228778 3.502167 8.105175 25 C 6.045258 8.245296 2.849415 4.821269 7.313432 26 C 3.632384 4.166417 4.412011 11.316106 4.266781 27 C 4.012321 4.538960 5.170777 11.532294 4.476998 28 C 4.977535 4.960440 6.513288 12.857297 5.135865 29 C 5.566563 5.072355 7.180492 13.915873 5.588312 30 C 5.295734 4.731807 6.659309 13.745454 5.415155 31 C 4.379657 4.266374 5.336993 12.507551 4.775117 32 H 2.094259 2.144530 6.876223 10.879746 1.077355 33 H 3.224549 2.146541 6.090059 12.472467 3.140075 34 H 3.485809 5.403755 1.970503 8.147482 4.730769 35 H 5.066326 5.870419 3.315025 10.915242 6.009332 36 H 7.341707 8.952958 3.340348 7.705038 8.574195 37 H 7.604020 9.498320 4.074763 5.620175 8.837437 38 H 8.823263 10.887657 5.825357 3.481972 9.999544 39 H 7.091708 9.350299 4.862272 3.484480 8.222517 40 H 5.509750 7.694813 2.492164 5.633037 6.771686 41 H 3.961282 4.908528 4.923700 10.758064 4.542993 42 H 6.478373 5.758543 8.249020 14.924082 6.355006 43 H 6.050917 5.203938 7.413687 14.634339 6.075016 44 H 3.282402 3.901273 3.764695 10.637450 4.106548 45 H 2.613195 4.194676 2.693776 8.933691 3.810655 46 H 5.622786 7.070267 2.925507 9.532131 6.709254 47 H 6.653955 7.842345 3.442652 10.483807 7.719863 48 H 5.885563 6.796037 4.133433 11.228564 6.765426 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436321 1.547783 0.000000 14 C 4.696378 2.529180 1.560433 0.000000 15 C 5.865365 3.896805 2.549785 1.529047 0.000000 16 C 5.366273 2.891889 2.504235 1.499542 2.477738 17 C 7.055566 4.643971 4.773104 3.903977 4.683666 18 C 6.702919 4.263235 4.239922 3.656831 4.326624 19 C 10.730903 8.838391 8.884826 8.882448 9.191989 20 C 7.543676 5.242795 5.251825 4.913122 5.438543 21 C 8.526975 6.306719 6.508818 6.130939 6.726417 22 C 9.481651 7.379023 7.568511 7.321341 7.830209 23 C 9.563753 7.550166 7.588018 7.508990 7.869147 24 C 8.701041 6.691052 6.546012 6.559002 6.807616 25 C 7.655377 5.490848 5.291791 5.200811 5.507420 26 C 3.285399 2.527529 1.516868 2.516051 3.004685 27 C 4.012964 3.634663 2.525448 3.555498 3.569367 28 C 4.594271 4.770252 3.793312 4.696533 4.573524 29 C 4.610229 5.105790 4.333937 5.072114 5.081782 30 C 3.982736 4.384468 3.832074 4.406080 4.702688 31 C 3.267996 3.082675 2.547075 3.133268 3.707954 32 H 3.122398 4.452602 5.121444 6.637239 7.566273 33 H 1.077265 2.825045 3.696280 4.708096 5.894011 34 H 4.693611 2.632546 1.919702 2.485206 3.015902 35 H 4.637691 2.754617 2.157689 1.089726 2.154199 36 H 7.921219 5.584555 5.822975 4.937064 5.689259 37 H 8.699808 6.482673 6.813188 6.306008 7.011215 38 H 10.306149 8.250313 8.534672 8.253747 8.806870 39 H 9.006974 7.137775 6.876267 7.026590 7.142738 40 H 7.115743 4.987051 4.558889 4.567109 4.734434 41 H 4.517770 3.892139 2.721474 3.781401 3.656760 42 H 5.433606 6.152780 5.413272 6.115519 6.038221 43 H 4.441314 5.042812 4.676275 5.094425 5.453781 44 H 2.642315 1.086435 2.182589 2.664606 4.135037 45 H 3.274047 1.087406 2.157157 2.844981 4.211323 46 H 6.178740 4.173371 2.770776 2.157402 1.088295 47 H 6.753102 4.686827 3.498804 2.163998 1.088418 48 H 5.816560 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598630 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713987 3.015914 2.496426 3.708662 1.398727 22 C 5.964503 4.393016 3.763986 2.446815 2.417087 23 C 6.305803 5.195764 4.257615 1.427237 2.791573 24 C 5.520897 4.937781 3.753298 2.446975 2.417452 25 C 4.140234 3.760637 2.478907 3.709735 1.398107 26 C 3.835226 6.192165 5.724319 10.263401 6.737373 27 C 4.829022 7.189603 6.533418 10.541572 7.367424 28 C 6.072252 8.468131 7.877779 11.884952 8.743559 29 C 6.522444 8.910949 8.509079 12.905199 9.520549 30 C 5.828073 8.133093 7.910507 12.686973 9.048361 31 C 4.498946 6.780104 6.559994 11.430306 7.715594 32 H 7.054996 8.491508 7.722543 10.091724 8.026196 33 H 5.476284 7.188363 7.020939 11.444612 8.013694 34 H 2.477797 4.222196 3.211614 7.092535 3.809384 35 H 2.117408 4.259053 4.326419 9.774867 5.691086 36 H 3.478919 1.076091 2.207046 6.598469 2.933860 37 H 4.824921 2.719832 2.721746 4.570932 2.155494 38 H 6.851602 5.051568 4.634997 2.666802 3.396735 39 H 6.157435 5.875398 4.619373 2.667673 3.397083 40 H 3.755496 4.031172 2.676362 4.581131 2.144024 41 H 4.849689 7.105761 6.273067 9.809500 6.926049 42 H 7.579713 9.970715 9.581139 13.927793 10.589093 43 H 6.472938 8.681435 8.600560 13.558818 9.809221 44 H 3.045693 4.663161 4.600433 9.538708 5.745201 45 H 2.629419 3.927525 3.453227 7.856565 4.313498 46 H 2.745256 4.784263 4.142027 8.473455 5.015597 47 H 2.699370 4.527238 4.395817 9.380056 5.560169 48 H 3.427709 5.714055 5.375585 10.151000 6.475630 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782291 2.404397 1.382375 0.000000 26 C 8.015909 9.055265 9.003814 7.891231 6.680179 27 C 8.708981 9.622364 9.375601 8.147229 7.054309 28 C 10.085915 11.003945 10.739461 9.492780 8.420474 29 C 10.820846 11.835730 11.699298 10.512291 9.362626 30 C 10.278487 11.387192 11.411157 10.322174 9.090531 31 C 8.922164 10.050151 10.129323 9.089880 7.830302 32 H 8.945929 9.509467 9.230358 8.339577 7.699742 33 H 8.979003 10.029823 10.218226 9.385265 8.257448 34 H 5.153457 6.031267 5.848693 4.709237 3.525521 35 H 6.801674 8.063663 8.378198 7.512119 6.140204 36 H 2.910888 4.235713 5.266984 5.287551 4.292790 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290056 9.091655 8.712549 7.427747 6.432353 42 H 11.895514 12.901771 12.739634 11.533218 10.403166 43 H 10.988163 12.147122 12.256039 11.217128 9.955623 44 H 6.706042 7.876853 8.209127 7.450283 6.202381 45 H 5.305800 6.352959 6.569279 5.800820 4.634861 46 H 6.365127 7.340219 7.213011 6.060439 4.840768 47 H 6.750584 7.895007 8.042821 7.080931 5.780473 48 H 7.781873 8.869205 8.853067 7.736150 6.466581 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380329 32 H 5.149626 5.149237 5.730195 6.281033 6.275896 33 H 3.380918 4.288223 4.715994 4.429876 3.545411 34 H 3.182047 3.591198 4.972926 5.854772 5.615181 35 H 2.708617 3.937672 4.875912 4.948124 4.036924 36 H 7.235134 8.258240 9.529978 9.937618 9.111300 37 H 8.323996 9.154086 10.513240 11.133274 10.468565 38 H 10.034912 10.648849 12.031291 12.830914 12.334184 39 H 8.109397 8.183255 9.480718 10.594535 10.544407 40 H 5.853431 6.107313 7.455465 8.452920 8.277083 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371301 2.159251 1.079847 44 H 2.896232 4.194360 5.172795 5.233394 4.260441 45 H 3.444035 4.433392 5.669204 6.124978 5.452127 46 H 3.360001 3.612945 4.718057 5.485953 5.324527 47 H 3.996495 4.612450 5.524009 5.913597 5.448413 48 H 2.664219 3.039707 3.796370 4.215546 3.950408 31 32 33 34 35 31 C 0.000000 32 H 5.733489 0.000000 33 H 2.923004 4.152120 0.000000 34 H 4.416674 5.373882 5.236178 0.000000 35 H 2.802294 7.008359 4.401450 3.493624 0.000000 36 H 7.761632 9.337882 8.024377 5.258286 5.199080 37 H 9.094279 9.389654 9.049139 5.699771 6.827043 38 H 10.982673 10.326595 10.833236 7.060554 8.936076 39 H 9.384639 8.349594 9.759158 4.970022 8.039360 40 H 7.073595 7.171842 7.730693 2.701219 5.585703 41 H 3.358152 5.069556 4.986165 3.153180 4.414159 42 H 3.376682 6.966404 5.203453 6.903963 5.945640 43 H 2.129215 6.955975 3.776901 6.532769 4.528226 44 H 2.969387 5.152375 2.546133 3.532450 2.452457 45 H 4.131318 4.677434 3.708983 2.391552 3.254599 46 H 4.352971 7.437634 6.384543 2.558645 3.053945 47 H 4.501067 8.581889 6.690655 3.844832 2.509812 48 H 3.199774 7.601571 5.768427 3.657287 2.478300 36 37 38 39 40 36 H 0.000000 37 H 2.266493 0.000000 38 H 4.687850 2.450183 0.000000 39 H 6.302269 4.943056 4.290438 0.000000 40 H 4.766384 4.285162 4.942096 2.466783 0.000000 41 H 8.179011 8.846173 10.141877 7.359689 5.433493 42 H 10.992789 12.211359 13.901707 11.576823 9.474475 43 H 9.606767 11.093473 13.060337 11.493233 9.188463 44 H 5.523678 6.714012 8.682929 7.990025 5.784100 45 H 4.824705 5.494395 7.201976 6.325328 4.279374 46 H 5.801818 6.805599 8.361158 6.284907 3.967186 47 H 5.430303 6.940080 8.820103 7.494068 5.126243 48 H 6.718571 8.074005 9.858514 7.989550 5.623308 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653854 6.242866 4.712688 0.000000 45 H 4.477378 7.181870 6.118685 1.767529 0.000000 46 H 3.373983 6.437826 6.188004 4.650858 4.329036 47 H 4.722755 6.817268 6.074882 4.768519 4.904859 48 H 3.317561 5.104878 4.705935 4.427621 4.775498 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390043 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4044158802 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3645707328 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000022 -0.000004 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1273 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2980 2432. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 A.U. after 3 cycles NFock= 3 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 0.000000015 0.000004283 0.000001444 2 9 0.000002438 0.000003510 0.000001590 3 9 -0.000001726 -0.000001438 -0.000000832 4 8 -0.000000767 -0.000000984 -0.000000419 5 7 0.000003789 -0.000000839 0.000000319 6 7 0.000003523 -0.000002839 -0.000000275 7 7 0.000005768 -0.000002167 0.000000251 8 7 -0.000001262 0.000000890 -0.000000025 9 7 -0.000003235 -0.000006320 -0.000002720 10 6 0.000004901 -0.000003768 -0.000000361 11 6 0.000004936 -0.000000807 0.000000653 12 6 0.000002516 0.000000503 0.000000647 13 6 0.000000192 0.000000771 0.000000254 14 6 -0.000000798 0.000002585 0.000000741 15 6 -0.000003049 0.000002764 0.000000411 16 6 -0.000000724 0.000002482 0.000000692 17 6 -0.000000347 0.000002966 0.000000944 18 6 -0.000000994 0.000001073 0.000000311 19 6 -0.000002862 -0.000005045 -0.000002214 20 6 -0.000001503 -0.000000447 -0.000000429 21 6 -0.000000964 -0.000000384 -0.000000330 22 6 -0.000001466 -0.000001897 -0.000000870 23 6 -0.000002389 -0.000003494 -0.000001631 24 6 -0.000002908 -0.000003551 -0.000001784 25 6 -0.000002432 -0.000002060 -0.000001131 26 6 0.000000353 0.000000852 0.000000263 27 6 -0.000000833 -0.000000369 -0.000000179 28 6 -0.000000709 -0.000000225 -0.000000157 29 6 0.000000298 0.000001254 0.000000429 30 6 0.000001260 0.000002530 0.000001181 31 6 0.000001347 0.000002270 0.000001065 32 1 0.000005185 -0.000005160 -0.000000837 33 1 0.000005452 0.000000830 0.000001222 34 1 -0.000001021 -0.000000900 -0.000000523 35 1 0.000000030 0.000003755 0.000001302 36 1 -0.000000130 0.000003493 0.000001195 37 1 -0.000000175 0.000000798 0.000000245 38 1 -0.000001012 -0.000001860 -0.000000802 39 1 -0.000003664 -0.000004783 -0.000002277 40 1 -0.000002850 -0.000002088 -0.000001220 41 1 -0.000001591 -0.000001492 -0.000000810 42 1 0.000000279 0.000001345 0.000000466 43 1 0.000002184 0.000003641 0.000001616 44 1 0.000003244 0.000001812 0.000001194 45 1 0.000002357 0.000000009 0.000000400 46 1 -0.000003811 0.000001498 -0.000000174 47 1 -0.000003754 0.000004064 0.000000703 48 1 -0.000003090 0.000002938 0.000000458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006320 RMS 0.000002235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000027 Search for a local minimum. Step number 244 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 244 DE= 1.82D-12 DEPred=-5.90D-12 R=-3.08D-01 Trust test=-3.08D-01 RLast= 6.82D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-8.90842571D-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= 2.11052724D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001080 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 -0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65388 R6 1.83695 -0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 -0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 -0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05306 R20 2.05490 -0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 -0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 -0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 -0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 -0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 -0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 -0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 -0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 -0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85595 -0.00000 0.00000 0.00000 0.00000 1.85596 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12652 -0.00000 0.00000 -0.00000 -0.00000 2.12652 A5 2.23828 -0.00000 0.00000 0.00000 0.00000 2.23828 A6 1.78433 -0.00000 0.00000 -0.00000 -0.00000 1.78433 A7 1.78512 -0.00000 0.00000 -0.00000 -0.00000 1.78512 A8 1.95843 0.00000 0.00000 0.00000 0.00000 1.95843 A9 2.01205 -0.00000 0.00000 -0.00000 -0.00000 2.01205 A10 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A11 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A12 1.92748 -0.00000 0.00000 -0.00000 -0.00000 1.92748 A13 2.13866 0.00000 0.00000 0.00000 0.00000 2.13866 A14 2.21698 -0.00000 0.00000 -0.00000 -0.00000 2.21698 A15 1.97194 0.00000 0.00000 0.00000 0.00000 1.97194 A16 1.87898 -0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.88470 -0.00000 0.00000 -0.00000 -0.00000 1.88470 A18 1.93174 -0.00000 0.00000 -0.00000 -0.00000 1.93174 A19 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A20 1.89888 0.00000 0.00000 -0.00000 -0.00000 1.89888 A21 1.91452 -0.00000 0.00000 -0.00000 -0.00000 1.91452 A22 1.92787 -0.00000 0.00000 0.00000 0.00000 1.92787 A23 1.86674 0.00000 0.00000 -0.00000 -0.00000 1.86674 A24 1.90099 0.00000 0.00000 0.00000 0.00000 1.90099 A25 1.93940 -0.00000 0.00000 0.00000 0.00000 1.93940 A26 1.91438 -0.00000 0.00000 -0.00000 -0.00000 1.91438 A27 1.94144 0.00000 0.00000 0.00000 0.00000 1.94144 A28 1.91691 -0.00000 0.00000 -0.00000 -0.00000 1.91691 A29 1.87947 -0.00000 0.00000 0.00000 0.00000 1.87947 A30 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A31 1.91199 -0.00000 0.00000 0.00000 0.00000 1.91199 A32 1.89700 0.00000 0.00000 0.00000 0.00000 1.89700 A33 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A34 1.92685 0.00000 0.00000 -0.00000 -0.00000 1.92685 A35 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A36 1.89886 -0.00000 0.00000 -0.00000 -0.00000 1.89886 A37 1.89673 -0.00000 0.00000 -0.00000 -0.00000 1.89673 A38 1.89439 -0.00000 0.00000 0.00000 0.00000 1.89439 A39 1.98566 -0.00000 0.00000 -0.00000 -0.00000 1.98566 A40 2.14989 0.00000 0.00000 0.00000 0.00000 2.14989 A41 2.14761 -0.00000 0.00000 -0.00000 -0.00000 2.14761 A42 1.92937 -0.00000 0.00000 0.00000 0.00000 1.92937 A43 2.10588 0.00000 0.00000 -0.00000 -0.00000 2.10588 A44 2.24780 -0.00000 0.00000 0.00000 0.00000 2.24780 A45 1.98937 -0.00000 0.00000 -0.00000 -0.00000 1.98937 A46 2.08545 -0.00000 0.00000 -0.00000 -0.00000 2.08545 A47 2.20833 0.00000 0.00000 0.00000 0.00000 2.20833 A48 2.11579 -0.00000 0.00000 0.00000 0.00000 2.11579 A49 2.09186 -0.00000 0.00000 -0.00000 -0.00000 2.09186 A50 2.07553 0.00000 0.00000 -0.00000 -0.00000 2.07553 A51 2.10838 0.00000 0.00000 0.00000 0.00000 2.10838 A52 2.09833 0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07639 -0.00000 0.00000 -0.00000 -0.00000 2.07639 A54 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A55 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A56 2.09266 0.00000 0.00000 0.00000 0.00000 2.09266 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09549 -0.00000 0.00000 -0.00000 -0.00000 2.09549 A59 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09396 A60 2.09020 -0.00000 0.00000 0.00000 0.00000 2.09020 A61 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A62 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A63 2.10810 0.00000 0.00000 0.00000 0.00000 2.10810 A64 2.08179 0.00000 0.00000 -0.00000 -0.00000 2.08179 A65 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A66 2.10319 0.00000 0.00000 0.00000 0.00000 2.10319 A67 2.13501 -0.00000 0.00000 -0.00000 -0.00000 2.13501 A68 2.04497 0.00000 0.00000 -0.00000 -0.00000 2.04497 A69 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A70 2.09013 0.00000 0.00000 -0.00000 -0.00000 2.09013 A71 2.10361 -0.00000 0.00000 0.00000 0.00000 2.10361 A72 2.06888 0.00000 0.00000 0.00000 0.00000 2.06888 A73 2.07449 -0.00000 0.00000 0.00000 0.00000 2.07449 A74 2.13982 -0.00000 0.00000 -0.00000 -0.00000 2.13982 A75 2.06295 -0.00000 0.00000 0.00000 0.00000 2.06295 A76 2.09924 0.00000 0.00000 -0.00000 -0.00000 2.09924 A77 2.12099 0.00000 0.00000 0.00000 0.00000 2.12099 A78 2.07770 -0.00000 0.00000 -0.00000 -0.00000 2.07770 A79 2.12204 0.00000 0.00000 0.00000 0.00000 2.12204 A80 2.08344 0.00000 0.00000 0.00000 0.00000 2.08344 A81 2.07417 -0.00000 0.00000 -0.00000 -0.00000 2.07417 A82 2.05734 -0.00000 0.00000 -0.00000 -0.00000 2.05734 A83 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A84 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00036 0.00000 0.00000 0.00000 0.00000 0.00037 D2 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D3 0.00539 -0.00000 0.00000 -0.00000 -0.00000 0.00539 D4 -3.11981 -0.00000 0.00000 -0.00000 -0.00000 -3.11981 D5 1.23305 -0.00000 0.00000 0.00001 0.00001 1.23306 D6 -0.86260 0.00000 0.00000 0.00001 0.00001 -0.86259 D7 -2.94505 0.00000 0.00000 0.00001 0.00001 -2.94505 D8 0.00640 -0.00000 0.00000 -0.00000 -0.00000 0.00640 D9 3.07635 -0.00000 0.00000 -0.00000 -0.00000 3.07635 D10 -0.00823 -0.00000 0.00000 -0.00000 -0.00000 -0.00823 D11 -3.13780 0.00000 0.00000 0.00000 0.00000 -3.13780 D12 -3.07232 -0.00000 0.00000 0.00000 0.00000 -3.07232 D13 0.08130 0.00000 0.00000 0.00000 0.00000 0.08130 D14 -1.35648 -0.00000 0.00000 -0.00001 -0.00001 -1.35649 D15 2.78833 -0.00000 0.00000 -0.00001 -0.00001 2.78832 D16 0.74080 -0.00000 0.00000 -0.00001 -0.00001 0.74079 D17 1.69924 -0.00000 0.00000 -0.00001 -0.00001 1.69923 D18 -0.43914 -0.00000 0.00000 -0.00001 -0.00001 -0.43915 D19 -2.48667 -0.00000 0.00000 -0.00001 -0.00001 -2.48668 D20 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D21 3.13065 -0.00000 0.00000 -0.00000 -0.00000 3.13065 D22 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D23 -3.13520 -0.00000 0.00000 -0.00000 -0.00000 -3.13520 D24 0.00600 0.00000 0.00000 0.00000 0.00000 0.00601 D25 3.13490 0.00000 0.00000 -0.00000 -0.00000 3.13490 D26 -0.00604 -0.00000 0.00000 -0.00000 -0.00000 -0.00604 D27 -3.13897 -0.00000 0.00000 -0.00000 -0.00000 -3.13897 D28 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D29 -3.13912 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-0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12212 0.00000 0.00000 0.00000 0.00000 3.12212 D122 0.00185 -0.00000 0.00000 0.00000 0.00000 0.00185 D123 -0.01631 0.00000 0.00000 0.00000 0.00000 -0.01631 D124 -3.13658 -0.00000 0.00000 0.00000 0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.310745D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901835 8.101489 6.704210 2 9 0 -1.704632 11.027360 3.033233 3 9 0 2.317924 9.179433 -0.077768 4 8 0 1.178727 8.316919 4.486456 5 7 0 1.080393 11.284866 4.982751 6 7 0 2.362975 11.070294 5.339895 7 7 0 2.165386 13.019803 4.214699 8 7 0 -0.479053 7.325829 6.511562 9 7 0 3.573589 4.012750 12.031483 10 6 0 2.969500 12.137813 4.858382 11 6 0 0.983839 12.443668 4.310741 12 6 0 0.046616 10.313059 5.239228 13 6 0 0.063796 9.133629 4.237090 14 6 0 -1.256565 8.316975 4.394171 15 6 0 -1.258384 7.086943 3.485875 16 6 0 -1.425892 7.893486 5.822671 17 6 0 -2.170077 7.374672 8.070935 18 6 0 -0.876429 7.028218 7.795203 19 6 0 2.818877 4.523971 11.315280 20 6 0 0.069651 6.386336 8.713030 21 6 0 -0.205995 6.278571 10.080085 22 6 0 0.689037 5.667124 10.935956 23 6 0 1.889061 5.153206 10.434080 24 6 0 2.177865 5.258783 9.070989 25 6 0 1.273035 5.869950 8.223217 26 6 0 0.190194 9.631059 2.809688 27 6 0 1.219914 9.176782 1.992226 28 6 0 1.314258 9.633873 0.690920 29 6 0 0.417201 10.536722 0.151818 30 6 0 -0.612064 11.000274 0.959340 31 6 0 -0.703518 10.541394 2.257944 32 1 0 4.029049 12.287949 4.982915 33 1 0 0.047273 12.817210 3.931518 34 1 0 1.001544 7.861371 5.326698 35 1 0 -2.084782 8.971393 4.123437 36 1 0 -2.727147 7.231310 8.980381 37 1 0 -1.121338 6.686752 10.484314 38 1 0 0.469747 5.590292 11.990840 39 1 0 3.104882 4.860973 8.684480 40 1 0 1.490028 5.946621 7.168354 41 1 0 1.939324 8.473083 2.379001 42 1 0 0.526704 10.868985 -0.869550 43 1 0 -1.338848 11.711807 0.596604 44 1 0 -0.907942 10.830807 5.206112 45 1 0 0.197105 9.919362 6.241629 46 1 0 -0.406004 6.452283 3.720484 47 1 0 -2.172320 6.512832 3.626482 48 1 0 -1.194024 7.384735 2.440867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844593 0.000000 3 F 8.625722 5.410557 0.000000 4 O 4.649283 4.215698 4.782661 0.000000 5 N 5.381027 3.409296 5.619002 3.010762 0.000000 6 N 6.196240 4.676319 5.738332 3.116389 1.348558 7 N 7.487603 4.510292 5.761683 4.812948 2.185662 8 N 2.551202 5.225146 7.394472 2.798491 4.521406 9 N 9.328920 12.571113 13.225176 9.010476 10.429973 10 C 7.360134 5.139240 5.791558 4.236087 2.076466 11 C 6.299339 3.296336 5.629745 4.135083 1.343035 12 C 3.966179 2.905772 5.891893 2.415143 1.441834 13 C 3.993365 2.857066 4.868387 1.404375 2.493452 14 C 2.844227 3.065795 5.789564 2.437040 3.823111 15 C 3.753387 3.991354 5.465167 2.907492 5.033197 16 C 1.731700 4.204738 7.105280 2.957838 4.299813 17 C 1.712212 6.239969 9.476323 4.995079 5.949123 18 C 2.538591 6.273389 8.764433 4.102709 5.464256 19 C 8.172340 11.460737 12.317704 7.981815 9.425123 20 C 3.975781 7.546341 9.493906 4.777146 6.239565 21 C 4.689042 8.628733 10.861269 6.112365 7.259519 22 C 6.060377 9.844532 11.674405 6.989797 8.194684 23 C 6.749592 10.109048 11.264697 6.774060 8.244283 24 C 6.283786 9.208950 9.954440 5.600752 7.364225 25 C 4.971588 7.899450 8.997268 4.467654 6.313402 26 C 5.202646 2.364317 3.615052 2.348555 2.872235 27 C 6.351997 3.614043 2.343183 2.638607 3.661520 28 C 7.502219 4.067178 1.343407 4.019804 4.604376 29 C 7.738230 3.611850 2.346847 4.929152 4.933301 30 C 6.830047 2.344242 3.602206 4.779945 4.374156 31 C 5.527659 1.356269 4.054578 3.668433 3.340608 32 H 8.278071 6.185907 6.180723 4.913236 3.114602 33 H 6.214747 2.660761 5.870575 4.673410 2.126148 34 H 4.146271 4.754666 5.716502 0.972072 3.441632 35 H 2.843361 2.357977 6.089107 3.348225 4.013591 36 H 2.443089 7.129102 10.549787 6.052253 6.849068 37 H 4.411444 8.642900 11.384181 6.627371 7.500499 38 H 6.754416 10.701792 12.725919 8.015793 9.050657 39 H 7.106550 9.648437 9.800275 5.768625 7.685554 40 H 4.913995 7.288278 7.977643 3.592743 5.782865 41 H 6.502486 4.497862 2.584180 2.245943 3.927263 42 H 8.762178 4.498407 2.586498 5.968666 5.893128 43 H 7.264996 2.557230 4.498852 5.744074 5.027255 44 H 3.697173 2.322660 6.407233 3.345404 2.051715 45 H 3.622440 3.890767 6.706724 2.571388 2.056592 46 H 4.225124 4.805213 5.411455 2.564167 5.211195 47 H 3.539552 4.577296 6.402697 3.901769 5.932278 48 H 4.648274 3.725632 4.679556 3.268539 5.181232 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844683 6.685057 0.000000 9 N 9.800606 12.008837 7.607229 0.000000 10 C 1.318834 1.356036 6.146602 10.855181 0.000000 11 C 2.201665 1.318032 5.759856 11.721649 2.082381 12 C 2.439069 3.586825 3.289180 9.913030 3.466702 13 C 3.202043 4.418092 2.955681 9.964669 4.225429 14 C 4.645022 5.818810 2.463786 10.009260 5.716111 15 C 5.693744 6.888557 3.133561 10.287179 6.728304 16 C 4.967967 6.462351 1.301272 8.865905 6.185761 17 C 6.454825 8.095326 2.300780 7.744557 7.708649 18 C 5.732422 7.613917 1.376304 6.844106 7.037333 19 C 8.875101 11.091639 6.465481 1.159261 9.984228 20 C 6.211025 8.284320 2.455643 5.378069 7.506458 21 C 7.213157 9.245021 3.729030 4.819456 8.466444 22 C 7.956898 10.070591 4.867340 3.501111 9.165546 23 C 7.822229 10.031970 5.070937 2.586498 9.002250 24 C 6.908618 9.155170 4.228777 3.502167 8.105172 25 C 6.045254 8.245296 2.849414 4.821269 7.313427 26 C 3.632399 4.166417 4.412012 11.316107 4.266792 27 C 4.012339 4.538956 5.170776 11.532290 4.477009 28 C 4.977557 4.960440 6.513287 12.857292 5.135882 29 C 5.566586 5.072361 7.180492 13.915871 5.588333 30 C 5.295755 4.731817 6.659310 13.745455 5.415176 31 C 4.379673 4.266382 5.336995 12.507554 4.775133 32 H 2.094259 2.144530 6.876219 10.879737 1.077355 33 H 3.224549 2.146541 6.090067 12.472484 3.140075 34 H 3.485808 5.403748 1.970502 8.147481 4.730764 35 H 5.066330 5.870424 3.315025 10.915242 6.009337 36 H 7.341682 8.952947 3.340348 7.705039 8.574173 37 H 7.604008 9.498325 4.074765 5.620175 8.837429 38 H 8.823255 10.887663 5.825358 3.481972 9.999538 39 H 7.091709 9.350299 4.862270 3.484480 8.222515 40 H 5.509749 7.694810 2.492162 5.633037 6.771682 41 H 3.961297 4.908519 4.923698 10.758057 4.542999 42 H 6.478397 5.758549 8.249020 14.924079 6.355029 43 H 6.050937 5.203952 7.413689 14.634342 6.075039 44 H 3.282400 3.901274 3.764708 10.637468 4.106548 45 H 2.613190 4.194676 2.693783 8.933707 3.810652 46 H 5.622790 7.070262 2.925498 9.532114 6.709254 47 H 6.653958 7.842345 3.442645 10.483793 7.719865 48 H 5.885572 6.796036 4.133427 11.228550 6.765432 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436316 1.547783 0.000000 14 C 4.696378 2.529180 1.560433 0.000000 15 C 5.865362 3.896806 2.549785 1.529047 0.000000 16 C 5.366273 2.891888 2.504235 1.499542 2.477738 17 C 7.055563 4.643965 4.773101 3.903977 4.683669 18 C 6.702922 4.263238 4.239923 3.656831 4.326620 19 C 10.730914 8.838403 8.884829 8.882446 9.191978 20 C 7.543682 5.242802 5.251827 4.913121 5.438536 21 C 8.526984 6.306727 6.508821 6.130939 6.726411 22 C 9.481663 7.379033 7.568513 7.321341 7.830201 23 C 9.563762 7.550177 7.588021 7.508989 7.869137 24 C 8.701048 6.691063 6.546014 6.559000 6.807604 25 C 7.655382 5.490857 5.291793 5.200808 5.507410 26 C 3.285393 2.527529 1.516868 2.516051 3.004685 27 C 4.012953 3.634663 2.525448 3.555497 3.569366 28 C 4.594260 4.770253 3.793312 4.696533 4.573523 29 C 4.610224 5.105791 4.333937 5.072113 5.081781 30 C 3.982736 4.384469 3.832074 4.406080 4.702687 31 C 3.267996 3.082676 2.547075 3.133268 3.707954 32 H 3.122399 4.452602 5.121448 6.637241 7.566276 33 H 1.077265 2.825045 3.696271 4.708094 5.894005 34 H 4.693605 2.632548 1.919702 2.485204 3.015898 35 H 4.637694 2.754617 2.157689 1.089726 2.154199 36 H 7.921214 5.584547 5.822971 4.937064 5.689262 37 H 8.699819 6.482681 6.813191 6.306010 7.011212 38 H 10.306162 8.250323 8.534675 8.253747 8.806863 39 H 9.006979 7.137786 6.876268 7.026587 7.142725 40 H 7.115743 4.987058 4.558889 4.567105 4.734423 41 H 4.517756 3.892139 2.721474 3.781400 3.656759 42 H 5.433601 6.152781 5.413272 6.115519 6.038221 43 H 4.441318 5.042813 4.676275 5.094425 5.453781 44 H 2.642317 1.086435 2.182589 2.664608 4.135039 45 H 3.274049 1.087406 2.157157 2.844978 4.211321 46 H 6.178734 4.173372 2.770777 2.157402 1.088295 47 H 6.753101 4.686827 3.498804 2.163998 1.088418 48 H 5.816556 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598631 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713988 3.015914 2.496426 3.708662 1.398727 22 C 5.964503 4.393017 3.763987 2.446815 2.417087 23 C 6.305803 5.195765 4.257615 1.427237 2.791573 24 C 5.520896 4.937782 3.753298 2.446975 2.417452 25 C 4.140233 3.760638 2.478907 3.709735 1.398107 26 C 3.835226 6.192163 5.724318 10.263401 6.737373 27 C 4.829022 7.189600 6.533416 10.541568 7.367421 28 C 6.072251 8.468129 7.877777 11.884948 8.743556 29 C 6.522443 8.910948 8.509078 12.905197 9.520548 30 C 5.828073 8.133092 7.910508 12.686975 9.048362 31 C 4.498946 6.780103 6.559995 11.430310 7.715596 32 H 7.054989 8.491485 7.722528 10.091715 8.026183 33 H 5.476288 7.188368 7.020948 11.444629 8.013706 34 H 2.477795 4.222191 3.211611 7.092535 3.809383 35 H 2.117408 4.259054 4.326420 9.774868 5.691087 36 H 3.478919 1.076091 2.207046 6.598471 2.933861 37 H 4.824923 2.719832 2.721746 4.570932 2.155494 38 H 6.851603 5.051568 4.634997 2.666802 3.396735 39 H 6.157434 5.875398 4.619373 2.667673 3.397083 40 H 3.755494 4.031172 2.676362 4.581131 2.144024 41 H 4.849687 7.105758 6.273064 9.809494 6.926045 42 H 7.579713 9.970714 9.581139 13.927790 10.589092 43 H 6.472938 8.681435 8.600561 13.558822 9.809223 44 H 3.045698 4.663161 4.600442 9.538726 5.745214 45 H 2.629414 3.927514 3.453227 7.856581 4.313506 46 H 2.745255 4.784264 4.142021 8.473439 5.015587 47 H 2.699371 4.527244 4.395814 9.380044 5.560162 48 H 3.427709 5.714058 5.375582 10.150987 6.475624 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015911 9.055267 9.003815 7.891231 6.680178 27 C 8.708979 9.622362 9.375598 8.147225 7.054305 28 C 10.085913 11.003943 10.739457 9.492775 8.420470 29 C 10.820847 11.835731 11.699297 10.512288 9.362623 30 C 10.278491 11.387196 11.411159 10.322174 9.090530 31 C 8.922169 10.050155 10.129326 9.089881 7.830303 32 H 8.945914 9.509453 9.230347 8.339569 7.699732 33 H 8.979022 10.029843 10.218242 9.385276 8.257457 34 H 5.153456 6.031266 5.848693 4.709237 3.525520 35 H 6.801676 8.063665 8.378199 7.512118 6.140203 36 H 2.910888 4.235713 5.266986 5.287553 4.292791 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290053 9.091650 8.712543 7.427740 6.432348 42 H 11.895515 12.901771 12.739632 11.533214 10.403162 43 H 10.988168 12.147127 12.256043 11.217129 9.955624 44 H 6.706058 7.876871 8.209144 7.450298 6.202394 45 H 5.305808 6.352971 6.569293 5.800835 4.634874 46 H 6.365117 7.340207 7.212996 6.060423 4.840753 47 H 6.750578 7.894998 8.042810 7.080918 5.780462 48 H 7.781868 8.869197 8.853056 7.736138 6.466570 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380328 32 H 5.149640 5.149254 5.730220 6.281062 6.275922 33 H 3.380901 4.288200 4.715969 4.429854 3.545395 34 H 3.182047 3.591197 4.972925 5.854771 5.615181 35 H 2.708618 3.937672 4.875913 4.948124 4.036925 36 H 7.235132 8.258237 9.529975 9.937616 9.111299 37 H 8.323999 9.154086 10.513240 11.133277 10.468571 38 H 10.034914 10.648848 12.031290 12.830915 12.334189 39 H 8.109396 8.183249 9.480712 10.594530 10.544405 40 H 5.853429 6.107308 7.455459 8.452915 8.277081 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400768 3.862819 3.371302 2.159251 1.079847 44 H 2.896230 4.194358 5.172792 5.233390 4.260438 45 H 3.444036 4.433395 5.669206 6.124979 5.452128 46 H 3.360002 3.612946 4.718058 5.485953 5.324527 47 H 3.996494 4.612449 5.524007 5.913596 5.448411 48 H 2.664218 3.039705 3.796368 4.215545 3.950408 31 32 33 34 35 31 C 0.000000 32 H 5.733508 0.000000 33 H 2.922991 4.152120 0.000000 34 H 4.416674 5.373878 5.236172 0.000000 35 H 2.802295 7.008365 4.401454 3.493622 0.000000 36 H 7.761630 9.337854 8.024382 5.258281 5.199080 37 H 9.094285 9.389638 9.049161 5.699769 6.827048 38 H 10.982679 10.326580 10.833259 7.060553 8.936079 39 H 9.384639 8.349589 9.759166 4.970022 8.039358 40 H 7.073593 7.171835 7.730695 2.701219 5.585700 41 H 3.358151 5.069568 4.986141 3.153179 4.414159 42 H 3.376682 6.966436 5.203431 6.903963 5.945640 43 H 2.129215 6.956003 3.776890 6.532769 4.528226 44 H 2.969384 5.152374 2.546138 3.532454 2.452460 45 H 4.131318 4.677431 3.708987 2.391557 3.254595 46 H 4.352972 7.437635 6.384535 2.558641 3.053945 47 H 4.501066 8.581892 6.690652 3.844828 2.509811 48 H 3.199774 7.601579 5.768418 3.657283 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266491 0.000000 38 H 4.687850 2.450183 0.000000 39 H 6.302271 4.943056 4.290438 0.000000 40 H 4.766386 4.285162 4.942096 2.466783 0.000000 41 H 8.179008 8.846170 10.141873 7.359682 5.433487 42 H 10.992788 12.211362 13.901708 11.576817 9.474470 43 H 9.606766 11.093480 13.060344 11.493232 9.188460 44 H 5.523677 6.714027 8.682947 7.990039 5.784111 45 H 4.824691 5.494401 7.201987 6.325344 4.279386 46 H 5.801819 6.805592 8.361146 6.284890 3.967171 47 H 5.430311 6.940077 8.820095 7.494053 5.126231 48 H 6.718575 8.074002 9.858507 7.989535 5.623295 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517984 0.000000 44 H 4.653852 6.242863 4.712685 0.000000 45 H 4.477380 7.181872 6.118685 1.767529 0.000000 46 H 3.373984 6.437826 6.188005 4.650861 4.329035 47 H 4.722755 6.817266 6.074881 4.768521 4.904856 48 H 3.317559 5.104876 4.705935 4.427622 4.775496 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390042 0.0703934 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4043446223 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3644994754 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000017 0.000004 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3442. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1365 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 612. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 1365 9. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000039 0.000004349 0.000001499 2 9 0.000002366 0.000003576 0.000001661 3 9 -0.000001794 -0.000001417 -0.000000774 4 8 -0.000000777 -0.000000954 -0.000000486 5 7 0.000003658 -0.000001029 0.000000342 6 7 0.000003719 -0.000002967 -0.000000442 7 7 0.000005867 -0.000002439 0.000000273 8 7 -0.000001134 0.000000901 0.000000229 9 7 -0.000003253 -0.000006303 -0.000002714 10 6 0.000004804 -0.000003450 -0.000000353 11 6 0.000005163 -0.000000415 0.000000718 12 6 0.000002356 0.000000398 0.000000568 13 6 0.000000377 0.000000636 0.000000343 14 6 -0.000000806 0.000002532 0.000000715 15 6 -0.000002979 0.000002794 0.000000420 16 6 -0.000000749 0.000002359 0.000000718 17 6 -0.000000361 0.000002836 0.000000886 18 6 -0.000001018 0.000001201 0.000000142 19 6 -0.000002916 -0.000005016 -0.000002297 20 6 -0.000001462 -0.000000438 -0.000000407 21 6 -0.000000949 -0.000000423 -0.000000311 22 6 -0.000001350 -0.000001910 -0.000000928 23 6 -0.000002404 -0.000003486 -0.000001595 24 6 -0.000002921 -0.000003573 -0.000001668 25 6 -0.000002461 -0.000002046 -0.000001122 26 6 0.000000253 0.000000907 0.000000417 27 6 -0.000000660 -0.000000409 -0.000000374 28 6 -0.000000784 -0.000000145 -0.000000218 29 6 0.000000308 0.000001217 0.000000510 30 6 0.000001438 0.000002481 0.000000998 31 6 0.000001263 0.000002345 0.000000971 32 1 0.000005114 -0.000005182 -0.000000863 33 1 0.000005353 0.000000773 0.000001258 34 1 -0.000001019 -0.000000928 -0.000000472 35 1 -0.000000051 0.000003848 0.000001275 36 1 -0.000000132 0.000003485 0.000001135 37 1 -0.000000181 0.000000815 0.000000245 38 1 -0.000001012 -0.000001848 -0.000000825 39 1 -0.000003676 -0.000004785 -0.000002285 40 1 -0.000002859 -0.000002094 -0.000001221 41 1 -0.000001570 -0.000001527 -0.000000790 42 1 0.000000263 0.000001329 0.000000542 43 1 0.000002200 0.000003628 0.000001641 44 1 0.000003125 0.000001852 0.000001189 45 1 0.000002403 -0.000000010 0.000000456 46 1 -0.000003816 0.000001510 -0.000000159 47 1 -0.000003789 0.000004049 0.000000717 48 1 -0.000003109 0.000002974 0.000000437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006303 RMS 0.000002235 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 0.000000040 Search for a local minimum. Step number 245 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 245 DE= -4.09D-12 DEPred=-3.31D-12 R= 1.24D+00 Trust test= 1.24D+00 RLast= 4.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-2.99649911D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052726D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002539 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 -0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 -0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 -0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 -0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 -0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 -0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05306 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 -0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 -0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 -0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 -0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 -0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 -0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 -0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85596 -0.00000 0.00000 -0.00000 -0.00000 1.85595 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12652 0.00000 0.00000 0.00000 0.00000 2.12652 A5 2.23828 -0.00000 0.00000 -0.00000 -0.00000 2.23828 A6 1.78433 -0.00000 0.00000 -0.00000 -0.00000 1.78433 A7 1.78512 0.00000 0.00000 -0.00000 -0.00000 1.78512 A8 1.95843 -0.00000 0.00000 -0.00000 -0.00000 1.95843 A9 2.01205 0.00000 0.00000 0.00000 0.00000 2.01205 A10 2.12104 -0.00000 0.00000 0.00000 0.00000 2.12104 A11 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A12 1.92748 0.00000 0.00000 -0.00000 -0.00000 1.92748 A13 2.13866 -0.00000 0.00000 -0.00000 -0.00000 2.13866 A14 2.21698 0.00000 0.00000 0.00000 0.00000 2.21698 A15 1.97194 -0.00000 0.00000 0.00000 0.00000 1.97194 A16 1.87898 -0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.88470 0.00000 0.00000 0.00000 0.00000 1.88470 A18 1.93174 0.00000 0.00000 -0.00000 -0.00000 1.93174 A19 1.89592 -0.00000 0.00000 -0.00000 -0.00000 1.89592 A20 1.89888 0.00000 0.00000 -0.00000 -0.00000 1.89888 A21 1.91452 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.559823D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901844 8.101459 6.704194 2 9 0 -1.704617 11.027368 3.033254 3 9 0 2.317918 9.179445 -0.077778 4 8 0 1.178727 8.316894 4.486443 5 7 0 1.080402 11.284851 4.982749 6 7 0 2.362996 11.070269 5.339842 7 7 0 2.165368 13.019811 4.214712 8 7 0 -0.479053 7.325823 6.511559 9 7 0 3.573590 4.012790 12.031508 10 6 0 2.969504 12.137803 4.858341 11 6 0 0.983824 12.443673 4.310778 12 6 0 0.046633 10.313037 5.239234 13 6 0 0.063802 9.133614 4.237087 14 6 0 -1.256565 8.316969 4.394166 15 6 0 -1.258393 7.086942 3.485862 16 6 0 -1.425893 7.893473 5.822663 17 6 0 -2.170087 7.374645 8.070922 18 6 0 -0.876434 7.028206 7.795196 19 6 0 2.818877 4.524002 11.315298 20 6 0 0.069648 6.386335 8.713029 21 6 0 -0.205997 6.278585 10.080086 22 6 0 0.689036 5.667149 10.935963 23 6 0 1.889060 5.153225 10.434092 24 6 0 2.177862 5.258786 9.071000 25 6 0 1.273031 5.869943 8.223221 26 6 0 0.190199 9.631056 2.809689 27 6 0 1.219914 9.176781 1.992219 28 6 0 1.314257 9.633884 0.690918 29 6 0 0.417205 10.536745 0.151827 30 6 0 -0.612055 11.000296 0.959357 31 6 0 -0.703509 10.541404 2.257957 32 1 0 4.029058 12.287935 4.982841 33 1 0 0.047245 12.817225 3.931597 34 1 0 1.001547 7.861348 5.326686 35 1 0 -2.084778 8.971394 4.123436 36 1 0 -2.727161 7.231275 8.980364 37 1 0 -1.121340 6.686772 10.484311 38 1 0 0.469747 5.590330 11.990849 39 1 0 3.104878 4.860972 8.684494 40 1 0 1.490023 5.946602 7.168357 41 1 0 1.939319 8.473073 2.378986 42 1 0 0.526708 10.869017 -0.869538 43 1 0 -1.338834 11.711837 0.596630 44 1 0 -0.907927 10.830783 5.206135 45 1 0 0.197137 9.919333 6.241630 46 1 0 -0.406017 6.452276 3.720465 47 1 0 -2.172333 6.512836 3.626467 48 1 0 -1.194033 7.384741 2.440856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844595 0.000000 3 F 8.625724 5.410557 0.000000 4 O 4.649290 4.215697 4.782662 0.000000 5 N 5.381045 3.409276 5.618995 3.010773 0.000000 6 N 6.196276 4.676288 5.738279 3.116385 1.348558 7 N 7.487613 4.510261 5.761697 4.812975 2.185662 8 N 2.551202 5.225137 7.394479 2.798491 4.521400 9 N 9.328919 12.571092 13.225197 9.010477 10.429950 10 C 7.360162 5.139204 5.791521 4.236099 2.076466 11 C 6.299340 3.296317 5.629779 4.135112 1.343035 12 C 3.966195 2.905770 5.891891 2.415144 1.441834 13 C 3.993372 2.857066 4.868387 1.404375 2.493453 14 C 2.844225 3.065795 5.789566 2.437040 3.823110 15 C 3.753377 3.991357 5.465171 2.907490 5.033197 16 C 1.731700 4.204735 7.105283 2.957840 4.299816 17 C 1.712212 6.239964 9.476328 4.995086 5.949135 18 C 2.538591 6.273379 8.764441 4.102713 5.464256 19 C 8.172339 11.460717 12.317723 7.981816 9.425102 20 C 3.975781 7.546328 9.493917 4.777149 6.239557 21 C 4.689041 8.628711 10.861277 6.112366 7.259502 22 C 6.060376 9.844509 11.674415 6.989797 8.194663 23 C 6.749591 10.109030 11.264714 6.774062 8.244265 24 C 6.283786 9.208939 9.954462 5.600755 7.364216 25 C 4.971588 7.899442 8.997287 4.467659 6.313398 26 C 5.202650 2.364317 3.615053 2.348556 2.872227 27 C 6.352000 3.614043 2.343183 2.638608 3.661515 28 C 7.502221 4.067178 1.343407 4.019805 4.604366 29 C 7.738231 3.611850 2.346847 4.929153 4.933284 30 C 6.830047 2.344243 3.602206 4.779945 4.374136 31 C 5.527661 1.356269 4.054578 3.668434 3.340590 32 H 8.278106 6.185867 6.180661 4.913243 3.114602 33 H 6.214731 2.660757 5.870646 4.673445 2.126148 34 H 4.146280 4.754665 5.716506 0.972072 3.441639 35 H 2.843360 2.357975 6.089106 3.348224 4.013585 36 H 2.443089 7.129098 10.549792 6.052261 6.849084 37 H 4.411442 8.642872 11.384183 6.627370 7.500479 38 H 6.754415 10.701764 12.725927 8.015792 9.050632 39 H 7.106550 9.648431 9.800302 5.768630 7.685548 40 H 4.913995 7.288278 7.977666 3.592751 5.782869 41 H 6.502491 4.497863 2.584180 2.245944 3.927266 42 H 8.762178 4.498407 2.586498 5.968667 5.893110 43 H 7.264996 2.557231 4.498852 5.744075 5.027232 44 H 3.697174 2.322665 6.407240 3.345403 2.051715 45 H 3.622474 3.890770 6.706717 2.571383 2.056594 46 H 4.225115 4.805215 5.411462 2.564164 5.211198 47 H 3.539535 4.577299 6.402702 3.901767 5.932277 48 H 4.648264 3.725636 4.679559 3.268536 5.181229 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844692 6.685056 0.000000 9 N 9.800609 12.008823 7.607229 0.000000 10 C 1.318834 1.356036 6.146611 10.855187 0.000000 11 C 2.201665 1.318032 5.759847 11.721619 2.082381 12 C 2.439070 3.586825 3.289164 9.912997 3.466703 13 C 3.202030 4.418100 2.955677 9.964660 4.225425 14 C 4.645017 5.818810 2.463787 10.009263 5.716108 15 C 5.693733 6.888562 3.133573 10.287202 6.728299 16 C 4.967981 6.462353 1.301272 8.865906 6.185772 17 C 6.454865 8.095334 2.300780 7.744555 7.708680 18 C 5.732447 7.613919 1.376304 6.844106 7.037353 19 C 8.875107 11.091627 6.465482 1.159261 9.984235 20 C 6.211045 8.284317 2.455643 5.378069 7.506475 21 C 7.213174 9.245005 3.729029 4.819456 8.466455 22 C 7.956910 10.070572 4.867339 3.501110 9.165555 23 C 7.822238 10.031960 5.070938 2.586498 9.002260 24 C 6.908628 9.155174 4.228780 3.502167 8.105188 25 C 6.045270 8.245304 2.849416 4.821269 7.313447 26 C 3.632362 4.166419 4.412011 11.316104 4.266766 27 C 4.012295 4.538969 5.170780 11.532298 4.476983 28 C 4.977504 4.960445 6.513292 12.857303 5.135841 29 C 5.566529 5.072348 7.180494 13.915875 5.588281 30 C 5.295703 4.731792 6.659308 13.745450 5.415124 31 C 4.379631 4.266362 5.336991 12.507545 4.775093 32 H 2.094259 2.144529 6.876234 10.879760 1.077355 33 H 3.224549 2.146541 6.090049 12.472440 3.140075 34 H 3.485812 5.403768 1.970505 8.147481 4.730779 35 H 5.066321 5.870413 3.315024 10.915241 6.009326 36 H 7.341729 8.952957 3.340348 7.705036 8.574211 37 H 7.604025 9.498300 4.074761 5.620174 8.837436 38 H 8.823265 10.887637 5.825356 3.481971 9.999543 39 H 7.091717 9.350310 4.862274 3.484481 8.222532 40 H 5.509766 7.694830 2.492167 5.633037 6.771707 41 H 3.961262 4.908546 4.923705 10.758073 4.542987 42 H 6.478337 5.758534 8.249022 14.924085 6.354972 43 H 6.050886 5.203916 7.413685 14.634332 6.074982 44 H 3.282404 3.901270 3.764679 10.637422 4.106548 45 H 2.613201 4.194675 2.693768 8.933665 3.810658 46 H 5.622781 7.070277 2.925513 9.532145 6.709256 47 H 6.653950 7.842347 3.442659 10.483824 7.719861 48 H 5.885550 6.796040 4.133436 11.228575 6.765418 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436330 1.547783 0.000000 14 C 4.696380 2.529180 1.560433 0.000000 15 C 5.865372 3.896805 2.549785 1.529047 0.000000 16 C 5.366271 2.891887 2.504235 1.499542 2.477739 17 C 7.055558 4.643969 4.773104 3.903976 4.683666 18 C 6.702911 4.263227 4.239921 3.656832 4.326627 19 C 10.730887 8.838372 8.884821 8.882449 9.192000 20 C 7.543665 5.242783 5.251823 4.913122 5.438549 21 C 8.526952 6.306701 6.508812 6.130937 6.726424 22 C 9.481628 7.379003 7.568504 7.321340 7.830217 23 C 9.563737 7.550149 7.588013 7.508991 7.869157 24 C 8.701037 6.691040 6.546011 6.559005 6.807626 25 C 7.655376 5.490839 5.291791 5.200813 5.507429 26 C 3.285411 2.527528 1.516868 2.516052 3.004687 27 C 4.012984 3.634663 2.525448 3.555498 3.569369 28 C 4.594288 4.770251 3.793312 4.696534 4.573527 29 C 4.610238 5.105789 4.333937 5.072115 5.081787 30 C 3.982736 4.384466 3.832074 4.406081 4.702692 31 C 3.267996 3.082674 2.547075 3.133268 3.707958 32 H 3.122398 4.452602 5.121440 6.637237 7.566267 33 H 1.077265 2.825044 3.696294 4.708099 5.894023 34 H 4.693622 2.632543 1.919701 2.485207 3.015902 35 H 4.637686 2.754618 2.157690 1.089726 2.154199 36 H 7.921209 5.584554 5.822976 4.937064 5.689259 37 H 8.699778 6.482653 6.813179 6.306005 7.011220 38 H 10.306119 8.250290 8.534664 8.253745 8.806879 39 H 9.006977 7.137765 6.876267 7.026594 7.142749 40 H 7.115753 4.987048 4.558893 4.567113 4.734442 41 H 4.517794 3.892140 2.721474 3.781401 3.656760 42 H 5.433614 6.152778 5.413272 6.115520 6.038227 43 H 4.441308 5.042810 4.676275 5.094426 5.453786 44 H 2.642310 1.086435 2.182589 2.664602 4.135034 45 H 3.274044 1.087406 2.157157 2.844985 4.211325 46 H 6.178751 4.173371 2.770776 2.157402 1.088295 47 H 6.753106 4.686827 3.498804 2.163998 1.088418 48 H 5.816568 4.236165 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598629 5.684847 0.000000 20 C 3.586408 2.530903 1.466113 4.218809 0.000000 21 C 4.713986 3.015914 2.496426 3.708662 1.398727 22 C 5.964502 4.393016 3.763986 2.446815 2.417086 23 C 6.305803 5.195763 4.257615 1.427237 2.791573 24 C 5.520898 4.937780 3.753298 2.446975 2.417452 25 C 4.140235 3.760636 2.478907 3.709735 1.398107 26 C 3.835227 6.192165 5.724318 10.263398 6.737372 27 C 4.829024 7.189605 6.533421 10.541577 7.367427 28 C 6.072254 8.468132 7.877782 11.884958 8.743563 29 C 6.522444 8.910949 8.509080 12.905200 9.520550 30 C 5.828073 8.133091 7.910505 12.686970 9.048358 31 C 4.498945 6.780102 6.559991 11.430300 7.715590 32 H 7.055004 8.491529 7.722560 10.091739 8.026214 33 H 5.476277 7.188342 7.020921 11.444586 8.013673 34 H 2.477800 4.222200 3.211617 7.092535 3.809386 35 H 2.117408 4.259053 4.326419 9.774866 5.691085 36 H 3.478919 1.076091 2.207046 6.598468 2.933860 37 H 4.824919 2.719833 2.721745 4.570932 2.155494 38 H 6.851601 5.051568 4.634997 2.666802 3.396735 39 H 6.157437 5.875397 4.619373 2.667673 3.397083 40 H 3.755498 4.031170 2.676362 4.581131 2.144024 41 H 4.849692 7.105765 6.273073 9.809509 6.926056 42 H 7.579714 9.970715 9.581140 13.927796 10.589095 43 H 6.472937 8.681432 8.600556 13.558812 9.809217 44 H 3.045684 4.663148 4.600416 9.538681 5.745179 45 H 2.629424 3.927531 3.453221 7.856540 4.313484 46 H 2.745257 4.784264 4.142031 8.473469 5.015606 47 H 2.699371 4.527239 4.395823 9.380072 5.560179 48 H 3.427709 5.714055 5.375588 10.151010 6.475636 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397344 0.000000 25 C 2.408830 2.782291 2.404397 1.382375 0.000000 26 C 8.015904 9.055260 9.003812 7.891233 6.680182 27 C 8.708981 9.622365 9.375605 8.147237 7.054317 28 C 10.085915 11.003946 10.739467 9.492790 8.420483 29 C 10.820843 11.835728 11.699300 10.512298 9.362632 30 C 10.278480 11.387184 11.411153 10.322176 9.090533 31 C 8.922155 10.050141 10.129318 9.089879 7.830302 32 H 8.945942 9.509480 9.230374 8.339598 7.699764 33 H 8.978968 10.029788 10.218201 9.385254 8.257441 34 H 5.153457 6.031266 5.848693 4.709239 3.525523 35 H 6.801671 8.063660 8.378197 7.512120 6.140205 36 H 2.910889 4.235713 5.266983 5.287549 4.292788 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290061 9.091660 8.712557 7.427758 6.432364 42 H 11.895511 12.901769 12.739636 11.533225 10.403173 43 H 10.988152 12.147112 12.256033 11.217128 9.955625 44 H 6.706014 7.876823 8.209101 7.450264 6.202365 45 H 5.305781 6.352936 6.569256 5.800802 4.634847 46 H 6.365136 7.340230 7.213023 6.060451 4.840778 47 H 6.750596 7.895021 8.042836 7.080944 5.780484 48 H 7.781879 8.869212 8.853076 7.736160 6.466589 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380329 32 H 5.149605 5.149213 5.730159 6.280990 6.275856 33 H 3.380945 4.288260 4.716034 4.429912 3.545436 34 H 3.182048 3.591200 4.972928 5.854773 5.615182 35 H 2.708616 3.937671 4.875911 4.948122 4.036923 36 H 7.235134 8.258242 9.529979 9.937617 9.111298 37 H 8.323987 9.154083 10.513236 11.133267 10.468553 38 H 10.034905 10.648848 12.031291 12.830909 12.334174 39 H 8.109402 8.183266 9.480731 10.594545 10.544412 40 H 5.853438 6.107325 7.455479 8.452932 8.277091 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371301 2.159251 1.079847 44 H 2.896235 4.194363 5.172799 5.233398 4.260446 45 H 3.444034 4.433390 5.669200 6.124975 5.452126 46 H 3.360004 3.612950 4.718064 5.485960 5.324533 47 H 3.996496 4.612451 5.524011 5.913601 5.448416 48 H 2.664220 3.039707 3.796373 4.215551 3.950414 31 32 33 34 35 31 C 0.000000 32 H 5.733459 0.000000 33 H 2.923024 4.152120 0.000000 34 H 4.416674 5.373892 5.236190 0.000000 35 H 2.802293 7.008352 4.401447 3.493624 0.000000 36 H 7.761629 9.337906 8.024352 5.258290 5.199079 37 H 9.094266 9.389664 9.049094 5.699769 6.827038 38 H 10.982661 10.326605 10.833193 7.060552 8.936072 39 H 9.384642 8.349618 9.759156 4.970024 8.039363 40 H 7.073600 7.171867 7.730698 2.701225 5.585706 41 H 3.358152 5.069540 4.986202 3.153183 4.414158 42 H 3.376682 6.966356 5.203488 6.903965 5.945638 43 H 2.129215 6.955933 3.776917 6.532769 4.528225 44 H 2.969391 5.152375 2.546125 3.532445 2.452456 45 H 4.131318 4.677439 3.708976 2.391547 3.254607 46 H 4.352976 7.437633 6.384560 2.558646 3.053945 47 H 4.501069 8.581885 6.690662 3.844833 2.509811 48 H 3.199779 7.601557 5.768446 3.657286 2.478300 36 37 38 39 40 36 H 0.000000 37 H 2.266496 0.000000 38 H 4.687851 2.450184 0.000000 39 H 6.302266 4.943056 4.290438 0.000000 40 H 4.766382 4.285162 4.942096 2.466783 0.000000 41 H 8.179016 8.846174 10.141881 7.359703 5.433508 42 H 10.992788 12.211352 13.901702 11.576834 9.474487 43 H 9.606763 11.093458 13.060323 11.493236 9.188470 44 H 5.523665 6.713979 8.682896 7.990009 5.784091 45 H 4.824712 5.494376 7.201951 6.325311 4.279366 46 H 5.801818 6.805607 8.361170 6.284920 3.967195 47 H 5.430303 6.940091 8.820118 7.494081 5.126252 48 H 6.718571 8.074009 9.858522 7.989560 5.623315 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653857 6.242871 4.712692 0.000000 45 H 4.477375 7.181867 6.118685 1.767529 0.000000 46 H 3.373987 6.437834 6.188011 4.650855 4.329035 47 H 4.722756 6.817272 6.074887 4.768515 4.904863 48 H 3.317558 5.104883 4.705943 4.427621 4.775499 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390045 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4047249261 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3648797750 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000041 -0.000007 0.000005 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 216. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3190 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2536. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2399 2138. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000023 0.000004293 0.000001528 2 9 0.000002381 0.000003473 0.000001634 3 9 -0.000001761 -0.000001437 -0.000000783 4 8 -0.000000617 -0.000001048 -0.000000502 5 7 0.000003530 -0.000000872 0.000000358 6 7 0.000003601 -0.000002825 -0.000000139 7 7 0.000005796 -0.000002296 0.000000365 8 7 -0.000001189 0.000000904 -0.000000064 9 7 -0.000003181 -0.000006372 -0.000002680 10 6 0.000004891 -0.000003592 -0.000000586 11 6 0.000005064 -0.000000827 0.000000539 12 6 0.000002575 0.000000564 0.000000647 13 6 -0.000000010 0.000000799 0.000000339 14 6 -0.000000753 0.000002604 0.000000609 15 6 -0.000003105 0.000002730 0.000000397 16 6 -0.000000679 0.000002493 0.000000714 17 6 -0.000000374 0.000003017 0.000000957 18 6 -0.000001044 0.000001097 0.000000279 19 6 -0.000003009 -0.000004930 -0.000002348 20 6 -0.000001506 -0.000000464 -0.000000455 21 6 -0.000000963 -0.000000377 -0.000000254 22 6 -0.000001447 -0.000001921 -0.000000861 23 6 -0.000002311 -0.000003564 -0.000001528 24 6 -0.000002910 -0.000003536 -0.000001758 25 6 -0.000002393 -0.000002058 -0.000001165 26 6 0.000000360 0.000000784 0.000000359 27 6 -0.000000801 -0.000000410 -0.000000180 28 6 -0.000000732 -0.000000129 -0.000000324 29 6 0.000000280 0.000001187 0.000000523 30 6 0.000001293 0.000002507 0.000001180 31 6 0.000001370 0.000002394 0.000000925 32 1 0.000005171 -0.000005192 -0.000000799 33 1 0.000005458 0.000000886 0.000001216 34 1 -0.000001039 -0.000000899 -0.000000515 35 1 0.000000022 0.000003753 0.000001319 36 1 -0.000000126 0.000003463 0.000001169 37 1 -0.000000175 0.000000780 0.000000232 38 1 -0.000001019 -0.000001862 -0.000000828 39 1 -0.000003673 -0.000004783 -0.000002288 40 1 -0.000002856 -0.000002091 -0.000001216 41 1 -0.000001559 -0.000001526 -0.000000752 42 1 0.000000281 0.000001334 0.000000493 43 1 0.000002188 0.000003631 0.000001632 44 1 0.000003264 0.000001842 0.000001209 45 1 0.000002342 -0.000000027 0.000000407 46 1 -0.000003787 0.000001490 -0.000000171 47 1 -0.000003747 0.000004080 0.000000707 48 1 -0.000003077 0.000002934 0.000000456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006372 RMS 0.000002236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000047 Search for a local minimum. Step number 246 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 246 DE= 2.73D-12 DEPred=-1.56D-11 R=-1.75D-01 Trust test=-1.75D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-4.14729976D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052724D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002751 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 -0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 -0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65389 R6 1.83695 -0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 -0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05306 R20 2.05490 -0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 -0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 -0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 -0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 -0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 -0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 -0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 -0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 -0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 -0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 -0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85595 -0.00000 0.00000 0.00000 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D102 -0.01043 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D103 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D104 3.13706 -0.00000 0.00000 0.00000 0.00000 3.13706 D105 0.02911 -0.00000 0.00000 0.00000 0.00000 0.02911 D106 -3.13400 0.00000 0.00000 0.00000 0.00000 -3.13400 D107 -3.11849 -0.00000 0.00000 -0.00000 -0.00000 -3.11849 D108 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D109 -3.14144 -0.00000 0.00000 0.00000 0.00000 -3.14144 D110 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D111 0.00276 0.00000 0.00000 -0.00000 -0.00000 0.00276 D112 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D113 -3.13831 0.00000 0.00000 -0.00000 -0.00000 -3.13831 D114 -0.00169 0.00000 0.00000 -0.00000 -0.00000 -0.00169 D115 0.00455 0.00000 0.00000 0.00000 0.00000 0.00455 D116 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D117 -0.00481 -0.00000 0.00000 -0.00000 -0.00000 -0.00481 D118 3.13355 0.00000 0.00000 0.00000 0.00000 3.13356 D119 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12212 0.00000 0.00000 0.00000 0.00000 3.12212 D122 0.00185 -0.00000 0.00000 0.00000 0.00000 0.00185 D123 -0.01631 0.00000 0.00000 0.00000 0.00000 -0.01631 D124 -3.13658 -0.00000 0.00000 -0.00000 -0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.835885D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901836 8.101488 6.704211 2 9 0 -1.704633 11.027360 3.033232 3 9 0 2.317923 9.179429 -0.077767 4 8 0 1.178727 8.316922 4.486458 5 7 0 1.080393 11.284868 4.982750 6 7 0 2.362975 11.070296 5.339896 7 7 0 2.165388 13.019802 4.214695 8 7 0 -0.479053 7.325832 6.511564 9 7 0 3.573589 4.012746 12.031481 10 6 0 2.969501 12.137813 4.858381 11 6 0 0.983841 12.443668 4.310737 12 6 0 0.046615 10.313062 5.239228 13 6 0 0.063795 9.133631 4.237091 14 6 0 -1.256566 8.316977 4.394173 15 6 0 -1.258384 7.086944 3.485877 16 6 0 -1.425892 7.893488 5.822672 17 6 0 -2.170078 7.374670 8.070936 18 6 0 -0.876430 7.028219 7.795204 19 6 0 2.818877 4.523969 11.315278 20 6 0 0.069651 6.386336 8.713030 21 6 0 -0.205997 6.278565 10.080085 22 6 0 0.689035 5.667117 10.935955 23 6 0 1.889061 5.153204 10.434080 24 6 0 2.177867 5.258787 9.070989 25 6 0 1.273037 5.869955 8.223218 26 6 0 0.190194 9.631059 2.809689 27 6 0 1.219914 9.176781 1.992227 28 6 0 1.314258 9.633871 0.690921 29 6 0 0.417201 10.536719 0.151817 30 6 0 -0.612064 11.000272 0.959339 31 6 0 -0.703519 10.541394 2.257943 32 1 0 4.029050 12.287948 4.982915 33 1 0 0.047276 12.817210 3.931511 34 1 0 1.001543 7.861374 5.326699 35 1 0 -2.084783 8.971395 4.123438 36 1 0 -2.727148 7.231306 8.980381 37 1 0 -1.121342 6.686742 10.484314 38 1 0 0.469743 5.590281 11.990839 39 1 0 3.104886 4.860981 8.684480 40 1 0 1.490032 5.946629 7.168356 41 1 0 1.939323 8.473082 2.379004 42 1 0 0.526704 10.868980 -0.869551 43 1 0 -1.338848 11.711804 0.596602 44 1 0 -0.907942 10.830811 5.206111 45 1 0 0.197104 9.919366 6.241629 46 1 0 -0.406004 6.452285 3.720487 47 1 0 -2.172320 6.512833 3.626485 48 1 0 -1.194024 7.384735 2.440869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844596 0.000000 3 F 8.625722 5.410557 0.000000 4 O 4.649283 4.215698 4.782660 0.000000 5 N 5.381030 3.409297 5.619002 3.010761 0.000000 6 N 6.196242 4.676321 5.738334 3.116388 1.348558 7 N 7.487608 4.510293 5.761680 4.812945 2.185662 8 N 2.551202 5.225146 7.394470 2.798491 4.521406 9 N 9.328920 12.571115 13.225173 9.010475 10.429975 10 C 7.360137 5.139242 5.791558 4.236085 2.076466 11 C 6.299344 3.296337 5.629742 4.135081 1.343035 12 C 3.966182 2.905772 5.891893 2.415143 1.441834 13 C 3.993365 2.857066 4.868387 1.404376 2.493452 14 C 2.844227 3.065795 5.789563 2.437040 3.823111 15 C 3.753386 3.991354 5.465165 2.907493 5.033197 16 C 1.731700 4.204739 7.105279 2.957838 4.299813 17 C 1.712212 6.239971 9.476322 4.995079 5.949126 18 C 2.538591 6.273390 8.764432 4.102709 5.464258 19 C 8.172340 11.460739 12.317701 7.981815 9.425126 20 C 3.975781 7.546343 9.493904 4.777146 6.239568 21 C 4.689043 8.628737 10.861268 6.112367 7.259525 22 C 6.060377 9.844536 11.674403 6.989798 8.194690 23 C 6.749592 10.109050 11.264694 6.774060 8.244285 24 C 6.283786 9.208950 9.954436 5.600750 7.364225 25 C 4.971588 7.899450 8.997264 4.467653 6.313401 26 C 5.202647 2.364317 3.615052 2.348555 2.872235 27 C 6.351997 3.614043 2.343183 2.638606 3.661519 28 C 7.502220 4.067178 1.343407 4.019804 4.604376 29 C 7.738231 3.611850 2.346847 4.929151 4.933301 30 C 6.830048 2.344242 3.602206 4.779945 4.374156 31 C 5.527661 1.356269 4.054578 3.668433 3.340609 32 H 8.278073 6.185909 6.180723 4.913234 3.114602 33 H 6.214753 2.660762 5.870571 4.673408 2.126149 34 H 4.146271 4.754666 5.716501 0.972072 3.441632 35 H 2.843362 2.357977 6.089107 3.348225 4.013591 36 H 2.443089 7.129106 10.549786 6.052253 6.849073 37 H 4.411444 8.642906 11.384182 6.627374 7.500508 38 H 6.754416 10.701797 12.725919 8.015795 9.050664 39 H 7.106550 9.648435 9.800269 5.768622 7.685551 40 H 4.913995 7.288275 7.977637 3.592739 5.782860 41 H 6.502486 4.497862 2.584180 2.245942 3.927263 42 H 8.762179 4.498407 2.586498 5.968665 5.893128 43 H 7.264999 2.557231 4.498852 5.744074 5.027255 44 H 3.697178 2.322660 6.407233 3.345404 2.051715 45 H 3.622443 3.890767 6.706724 2.571388 2.056593 46 H 4.225123 4.805213 5.411453 2.564167 5.211194 47 H 3.539550 4.577296 6.402696 3.901769 5.932278 48 H 4.648273 3.725632 4.679554 3.268539 5.181232 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844682 6.685056 0.000000 9 N 9.800607 12.008840 7.607229 0.000000 10 C 1.318834 1.356036 6.146602 10.855183 0.000000 11 C 2.201665 1.318032 5.759857 11.721652 2.082381 12 C 2.439069 3.586825 3.289181 9.913033 3.466702 13 C 3.202043 4.418091 2.955681 9.964669 4.225428 14 C 4.645022 5.818809 2.463786 10.009260 5.716111 15 C 5.693744 6.888555 3.133561 10.287176 6.728303 16 C 4.967967 6.462351 1.301272 8.865905 6.185761 17 C 6.454828 8.095331 2.300780 7.744557 7.708652 18 C 5.732423 7.613920 1.376304 6.844106 7.037334 19 C 8.875102 11.091642 6.465481 1.159261 9.984229 20 C 6.211026 8.284323 2.455643 5.378069 7.506460 21 C 7.213162 9.245029 3.729031 4.819456 8.466450 22 C 7.956903 10.070598 4.867340 3.501111 9.165552 23 C 7.822230 10.031972 5.070937 2.586497 9.002252 24 C 6.908615 9.155169 4.228777 3.502166 8.105169 25 C 6.045251 8.245294 2.849413 4.821269 7.313424 26 C 3.632400 4.166415 4.412012 11.316106 4.266791 27 C 4.012341 4.538953 5.170775 11.532288 4.477008 28 C 4.977559 4.960437 6.513286 12.857290 5.135882 29 C 5.566588 5.072359 7.180491 13.915869 5.588334 30 C 5.295757 4.731816 6.659310 13.745455 5.415177 31 C 4.379675 4.266381 5.336995 12.507555 4.775134 32 H 2.094258 2.144530 6.876217 10.879738 1.077355 33 H 3.224549 2.146541 6.090069 12.472489 3.140075 34 H 3.485807 5.403746 1.970502 8.147481 4.730763 35 H 5.066331 5.870424 3.315025 10.915242 6.009337 36 H 7.341685 8.952953 3.340348 7.705040 8.574178 37 H 7.604016 9.498336 4.074765 5.620174 8.837438 38 H 8.823261 10.887673 5.825358 3.481972 9.999547 39 H 7.091704 9.350294 4.862270 3.484480 8.222509 40 H 5.509742 7.694803 2.492162 5.633037 6.771675 41 H 3.961298 4.908516 4.923696 10.758054 4.542998 42 H 6.478399 5.758548 8.249019 14.924077 6.355029 43 H 6.050939 5.203953 7.413689 14.634343 6.075040 44 H 3.282400 3.901275 3.764709 10.637472 4.106548 45 H 2.613190 4.194677 2.693784 8.933711 3.810652 46 H 5.622789 7.070260 2.925497 9.532111 6.709252 47 H 6.653958 7.842344 3.442644 10.483790 7.719864 48 H 5.885572 6.796034 4.133426 11.228548 6.765431 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436314 1.547783 0.000000 14 C 4.696377 2.529180 1.560433 0.000000 15 C 5.865361 3.896806 2.549785 1.529047 0.000000 16 C 5.366274 2.891889 2.504235 1.499542 2.477738 17 C 7.055568 4.643968 4.773101 3.903977 4.683667 18 C 6.702925 4.263240 4.239923 3.656831 4.326619 19 C 10.730918 8.838406 8.884829 8.882446 9.191976 20 C 7.543686 5.242805 5.251828 4.913121 5.438534 21 C 8.526992 6.306733 6.508823 6.130940 6.726409 22 C 9.481670 7.379038 7.568515 7.321341 7.830199 23 C 9.563766 7.550180 7.588021 7.508988 7.869135 24 C 8.701047 6.691063 6.546013 6.558999 6.807603 25 C 7.655381 5.490857 5.291792 5.200807 5.507409 26 C 3.285390 2.527529 1.516868 2.516051 3.004684 27 C 4.012950 3.634663 2.525448 3.555497 3.569365 28 C 4.594257 4.770253 3.793312 4.696532 4.573522 29 C 4.610222 5.105791 4.333937 5.072113 5.081780 30 C 3.982734 4.384469 3.832074 4.406080 4.702687 31 C 3.267995 3.082677 2.547075 3.133268 3.707954 32 H 3.122399 4.452602 5.121447 6.637241 7.566275 33 H 1.077265 2.825046 3.696270 4.708095 5.894004 34 H 4.693603 2.632549 1.919702 2.485204 3.015898 35 H 4.637695 2.754617 2.157689 1.089726 2.154199 36 H 7.921221 5.584551 5.822972 4.937064 5.689260 37 H 8.699831 6.482688 6.813194 6.306011 7.011209 38 H 10.306172 8.250330 8.534678 8.253748 8.806860 39 H 9.006975 7.137784 6.876266 7.026586 7.142724 40 H 7.115738 4.987055 4.558886 4.567104 4.734422 41 H 4.517753 3.892139 2.721473 3.781399 3.656758 42 H 5.433599 6.152781 5.413272 6.115518 6.038219 43 H 4.441318 5.042813 4.676275 5.094425 5.453780 44 H 2.642318 1.086435 2.182589 2.664609 4.135040 45 H 3.274050 1.087406 2.157156 2.844978 4.211321 46 H 6.178732 4.173372 2.770777 2.157402 1.088295 47 H 6.753100 4.686828 3.498804 2.163998 1.088418 48 H 5.816554 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598630 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713988 3.015914 2.496426 3.708662 1.398727 22 C 5.964504 4.393017 3.763987 2.446815 2.417087 23 C 6.305803 5.195765 4.257615 1.427237 2.791573 24 C 5.520896 4.937782 3.753298 2.446974 2.417452 25 C 4.140232 3.760638 2.478907 3.709735 1.398107 26 C 3.835226 6.192164 5.724319 10.263401 6.737373 27 C 4.829021 7.189600 6.533415 10.541567 7.367420 28 C 6.072250 8.468129 7.877777 11.884946 8.743555 29 C 6.522443 8.910948 8.509078 12.905195 9.520548 30 C 5.828073 8.133093 7.910509 12.686975 9.048363 31 C 4.498947 6.780105 6.559996 11.430310 7.715597 32 H 7.054989 8.491488 7.722529 10.091715 8.026184 33 H 5.476290 7.188375 7.020953 11.444634 8.013711 34 H 2.477794 4.222191 3.211611 7.092535 3.809382 35 H 2.117408 4.259055 4.326421 9.774868 5.691087 36 H 3.478919 1.076091 2.207046 6.598471 2.933861 37 H 4.824924 2.719832 2.721746 4.570932 2.155494 38 H 6.851603 5.051568 4.634997 2.666802 3.396735 39 H 6.157434 5.875399 4.619372 2.667672 3.397083 40 H 3.755494 4.031173 2.676362 4.581131 2.144025 41 H 4.849686 7.105757 6.273063 9.809491 6.926043 42 H 7.579713 9.970714 9.581138 13.927788 10.589091 43 H 6.472938 8.681437 8.600562 13.558823 9.809224 44 H 3.045700 4.663166 4.600446 9.538730 5.745218 45 H 2.629415 3.927517 3.453230 7.856584 4.313509 46 H 2.745255 4.784262 4.142019 8.473436 5.015584 47 H 2.699371 4.527241 4.395812 9.380041 5.560159 48 H 3.427709 5.714056 5.375581 10.150985 6.475622 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015912 9.055269 9.003815 7.891229 6.680176 27 C 8.708980 9.622362 9.375596 8.147222 7.054302 28 C 10.085914 11.003943 10.739456 9.492772 8.420467 29 C 10.820848 11.835732 11.699296 10.512285 9.362620 30 C 10.278493 11.387198 11.411159 10.322172 9.090528 31 C 8.922171 10.050158 10.129327 9.089880 7.830301 32 H 8.945919 9.509458 9.230348 8.339565 7.699728 33 H 8.979031 10.029851 10.218247 9.385277 8.257457 34 H 5.153457 6.031266 5.848693 4.709236 3.525518 35 H 6.801677 8.063666 8.378199 7.512117 6.140202 36 H 2.910888 4.235713 5.266986 5.287553 4.292791 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290052 9.091649 8.712541 7.427736 6.432344 42 H 11.895516 12.901772 12.739630 11.533211 10.403159 43 H 10.988171 12.147130 12.256043 11.217128 9.955623 44 H 6.706065 7.876877 8.209148 7.450299 6.202395 45 H 5.305815 6.352976 6.569297 5.800836 4.634874 46 H 6.365114 7.340203 7.212993 6.060421 4.840751 47 H 6.750575 7.894994 8.042807 7.080917 5.780461 48 H 7.781866 8.869195 8.853054 7.736136 6.466569 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385749 1.380328 32 H 5.149640 5.149254 5.730221 6.281063 6.275924 33 H 3.380898 4.288196 4.715965 4.429850 3.545392 34 H 3.182046 3.591196 4.972924 5.854770 5.615180 35 H 2.708618 3.937672 4.875913 4.948124 4.036925 36 H 7.235133 8.258237 9.529975 9.937617 9.111301 37 H 8.324002 9.154087 10.513242 11.133280 10.468575 38 H 10.034917 10.648848 12.031291 12.830917 12.334192 39 H 8.109393 8.183245 9.480707 10.594526 10.544402 40 H 5.853425 6.107303 7.455455 8.452911 8.277077 41 H 2.141461 1.078118 2.141906 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896230 4.194358 5.172792 5.233390 4.260438 45 H 3.444036 4.433395 5.669206 6.124979 5.452128 46 H 3.360001 3.612944 4.718056 5.485952 5.324527 47 H 3.996494 4.612447 5.524006 5.913594 5.448411 48 H 2.664218 3.039704 3.796367 4.215543 3.950407 31 32 33 34 35 31 C 0.000000 32 H 5.733509 0.000000 33 H 2.922988 4.152120 0.000000 34 H 4.416674 5.373876 5.236171 0.000000 35 H 2.802295 7.008365 4.401455 3.493622 0.000000 36 H 7.761632 9.337858 8.024391 5.258281 5.199081 37 H 9.094289 9.389646 9.049173 5.699771 6.827049 38 H 10.982683 10.326588 10.833270 7.060554 8.936080 39 H 9.384637 8.349581 9.759164 4.970020 8.039357 40 H 7.073590 7.171826 7.730692 2.701216 5.585699 41 H 3.358152 5.069567 4.986138 3.153177 4.414158 42 H 3.376682 6.966438 5.203427 6.903962 5.945640 43 H 2.129215 6.956005 3.776888 6.532769 4.528226 44 H 2.969384 5.152374 2.546139 3.532455 2.452461 45 H 4.131318 4.677430 3.708989 2.391558 3.254595 46 H 4.352971 7.437633 6.384533 2.558640 3.053945 47 H 4.501066 8.581891 6.690652 3.844828 2.509811 48 H 3.199774 7.601578 5.768416 3.657283 2.478302 36 37 38 39 40 36 H 0.000000 37 H 2.266490 0.000000 38 H 4.687849 2.450183 0.000000 39 H 6.302271 4.943056 4.290438 0.000000 40 H 4.766386 4.285163 4.942096 2.466783 0.000000 41 H 8.179007 8.846171 10.141872 7.359677 5.433481 42 H 10.992788 12.211365 13.901710 11.576812 9.474465 43 H 9.606768 11.093485 13.060348 11.493229 9.188457 44 H 5.523682 6.714036 8.682955 7.990038 5.784109 45 H 4.824695 5.494409 7.201994 6.325343 4.279383 46 H 5.801817 6.805589 8.361143 6.284889 3.967170 47 H 5.430307 6.940073 8.820091 7.494053 5.126232 48 H 6.718574 8.074001 9.858504 7.989533 5.623294 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517984 0.000000 44 H 4.653852 6.242863 4.712685 0.000000 45 H 4.477380 7.181872 6.118686 1.767529 0.000000 46 H 3.373982 6.437825 6.188004 4.650861 4.329035 47 H 4.722753 6.817265 6.074881 4.768522 4.904856 48 H 3.317558 5.104875 4.705935 4.427623 4.775496 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390042 0.0703934 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4042974970 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3644523493 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000045 0.000007 -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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 3165. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 2686 2669. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3165. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3096 1487. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000055 0.000004344 0.000001420 2 9 0.000002423 0.000003594 0.000001631 3 9 -0.000001776 -0.000001410 -0.000000805 4 8 -0.000000936 -0.000000869 -0.000000392 5 7 0.000003963 -0.000000882 0.000000316 6 7 0.000003635 -0.000002974 -0.000000540 7 7 0.000005717 -0.000002297 0.000000074 8 7 -0.000001208 0.000000891 0.000000224 9 7 -0.000003293 -0.000006262 -0.000002747 10 6 0.000004833 -0.000003728 -0.000000066 11 6 0.000005035 -0.000000424 0.000000825 12 6 0.000002402 0.000000357 0.000000562 13 6 0.000000530 0.000000549 0.000000201 14 6 -0.000000859 0.000002529 0.000000833 15 6 -0.000002955 0.000002821 0.000000421 16 6 -0.000000816 0.000002350 0.000000659 17 6 -0.000000374 0.000002828 0.000000886 18 6 -0.000000959 0.000001160 0.000000168 19 6 -0.000002799 -0.000005114 -0.000002186 20 6 -0.000001454 -0.000000429 -0.000000357 21 6 -0.000000956 -0.000000421 -0.000000358 22 6 -0.000001361 -0.000001895 -0.000000948 23 6 -0.000002447 -0.000003447 -0.000001684 24 6 -0.000002918 -0.000003592 -0.000001671 25 6 -0.000002476 -0.000002049 -0.000001099 26 6 0.000000273 0.000000959 0.000000316 27 6 -0.000000721 -0.000000357 -0.000000347 28 6 -0.000000697 -0.000000277 -0.000000073 29 6 0.000000299 0.000001288 0.000000430 30 6 0.000001371 0.000002518 0.000001005 31 6 0.000001254 0.000002219 0.000001103 32 1 0.000005168 -0.000005140 -0.000000876 33 1 0.000005364 0.000000718 0.000001253 34 1 -0.000000989 -0.000000930 -0.000000473 35 1 -0.000000024 0.000003844 0.000001269 36 1 -0.000000137 0.000003505 0.000001176 37 1 -0.000000185 0.000000836 0.000000246 38 1 -0.000001011 -0.000001847 -0.000000801 39 1 -0.000003684 -0.000004782 -0.000002279 40 1 -0.000002860 -0.000002086 -0.000001228 41 1 -0.000001610 -0.000001481 -0.000000842 42 1 0.000000263 0.000001346 0.000000495 43 1 0.000002196 0.000003635 0.000001624 44 1 0.000003062 0.000001836 0.000001176 45 1 0.000002407 0.000000035 0.000000445 46 1 -0.000003831 0.000001511 -0.000000161 47 1 -0.000003794 0.000004039 0.000000714 48 1 -0.000003121 0.000002982 0.000000461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006262 RMS 0.000002236 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 0.000000051 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= 3.82D-11 DEPred=-1.84D-11 R=-2.08D+00 Trust test=-2.08D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-4.86283150D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052725D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002876 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 -0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 -0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65389 -0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 -0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 -0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 -0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 -0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05306 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 -0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 -0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 -0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 -0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 -0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85595 0.00000 0.00000 -0.00000 -0.00000 1.85595 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12652 0.00000 0.00000 0.00000 0.00000 2.12652 A5 2.23828 -0.00000 0.00000 -0.00000 -0.00000 2.23828 A6 1.78433 -0.00000 0.00000 -0.00000 -0.00000 1.78433 A7 1.78512 -0.00000 0.00000 -0.00000 -0.00000 1.78512 A8 1.95843 -0.00000 0.00000 -0.00000 -0.00000 1.95843 A9 2.01205 0.00000 0.00000 0.00000 0.00000 2.01205 A10 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A11 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A12 1.92748 -0.00000 0.00000 -0.00000 -0.00000 1.92748 A13 2.13866 -0.00000 0.00000 -0.00000 -0.00000 2.13866 A14 2.21698 0.00000 0.00000 0.00000 0.00000 2.21698 A15 1.97194 0.00000 0.00000 0.00000 0.00000 1.97194 A16 1.87898 -0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.88470 -0.00000 0.00000 0.00000 0.00000 1.88470 A18 1.93174 -0.00000 0.00000 -0.00000 -0.00000 1.93174 A19 1.89592 -0.00000 0.00000 0.00000 0.00000 1.89592 A20 1.89888 0.00000 0.00000 -0.00000 -0.00000 1.89888 A21 1.91452 -0.00000 0.00000 0.00000 0.00000 1.91452 A22 1.92787 0.00000 0.00000 -0.00000 -0.00000 1.92787 A23 1.86674 0.00000 0.00000 0.00000 0.00000 1.86674 A24 1.90099 -0.00000 0.00000 -0.00000 -0.00000 1.90099 A25 1.93940 0.00000 0.00000 -0.00000 -0.00000 1.93940 A26 1.91438 0.00000 0.00000 0.00000 0.00000 1.91438 A27 1.94144 -0.00000 0.00000 -0.00000 -0.00000 1.94144 A28 1.91691 -0.00000 0.00000 0.00000 0.00000 1.91691 A29 1.87947 0.00000 0.00000 -0.00000 -0.00000 1.87947 A30 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A31 1.91199 -0.00000 0.00000 -0.00000 -0.00000 1.91199 A32 1.89700 -0.00000 0.00000 -0.00000 -0.00000 1.89700 A33 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A34 1.92685 0.00000 0.00000 0.00000 0.00000 1.92685 A35 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A36 1.89886 -0.00000 0.00000 -0.00000 -0.00000 1.89886 A37 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A38 1.89439 0.00000 0.00000 -0.00000 -0.00000 1.89439 A39 1.98566 -0.00000 0.00000 0.00000 0.00000 1.98566 A40 2.14989 -0.00000 0.00000 -0.00000 -0.00000 2.14988 A41 2.14761 0.00000 0.00000 0.00000 0.00000 2.14761 A42 1.92937 0.00000 0.00000 -0.00000 -0.00000 1.92937 A43 2.10588 -0.00000 0.00000 0.00000 0.00000 2.10589 A44 2.24780 -0.00000 0.00000 -0.00000 -0.00000 2.24779 A45 1.98937 -0.00000 0.00000 0.00000 0.00000 1.98937 A46 2.08545 0.00000 0.00000 0.00000 0.00000 2.08545 A47 2.20833 -0.00000 0.00000 -0.00000 -0.00000 2.20833 A48 2.11579 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A49 2.09186 0.00000 0.00000 0.00000 0.00000 2.09186 A50 2.07553 -0.00000 0.00000 0.00000 0.00000 2.07553 A51 2.10838 -0.00000 0.00000 -0.00000 -0.00000 2.10838 A52 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A53 2.07639 0.00000 0.00000 0.00000 0.00000 2.07639 A54 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A55 2.10031 -0.00000 0.00000 0.00000 0.00000 2.10031 A56 2.09266 -0.00000 0.00000 -0.00000 -0.00000 2.09266 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A59 2.09396 -0.00000 0.00000 0.00000 0.00000 2.09396 A60 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A61 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A62 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A63 2.10810 -0.00000 0.00000 -0.00000 -0.00000 2.10810 A64 2.08179 -0.00000 0.00000 -0.00000 -0.00000 2.08179 A65 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A66 2.10319 0.00000 0.00000 0.00000 0.00000 2.10319 A67 2.13501 0.00000 0.00000 -0.00000 -0.00000 2.13501 A68 2.04497 -0.00000 0.00000 -0.00000 -0.00000 2.04497 A69 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A70 2.09013 -0.00000 0.00000 0.00000 0.00000 2.09013 A71 2.10361 -0.00000 0.00000 -0.00000 -0.00000 2.10361 A72 2.06888 0.00000 0.00000 0.00000 0.00000 2.06888 A73 2.07449 -0.00000 0.00000 -0.00000 -0.00000 2.07449 A74 2.13982 0.00000 0.00000 0.00000 0.00000 2.13982 A75 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 A76 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A77 2.12099 0.00000 0.00000 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0.00000 3.13754 D85 0.00464 -0.00000 0.00000 -0.00000 -0.00000 0.00464 D86 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D87 -3.12283 0.00000 0.00000 0.00000 0.00000 -3.12283 D88 0.01132 0.00000 0.00000 0.00000 0.00000 0.01132 D89 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D90 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D91 0.00420 -0.00000 0.00000 0.00000 0.00000 0.00420 D92 -3.13501 0.00000 0.00000 0.00000 0.00000 -3.13501 D93 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D94 0.00294 0.00000 0.00000 0.00000 0.00000 0.00294 D95 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D96 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D97 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D98 -3.13377 -0.00000 0.00000 -0.00000 -0.00000 -3.13377 D99 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D100 0.00534 0.00000 0.00000 -0.00000 -0.00000 0.00534 D101 3.13375 0.00000 0.00000 0.00000 0.00000 3.13375 D102 -0.01043 0.00000 0.00000 0.00000 0.00000 -0.01043 D103 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D104 3.13706 0.00000 0.00000 -0.00000 -0.00000 3.13706 D105 0.02911 0.00000 0.00000 -0.00000 -0.00000 0.02911 D106 -3.13400 -0.00000 0.00000 -0.00000 -0.00000 -3.13400 D107 -3.11849 0.00000 0.00000 0.00000 0.00000 -3.11849 D108 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D109 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D110 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D111 0.00276 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D112 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D113 -3.13831 -0.00000 0.00000 0.00000 0.00000 -3.13831 D114 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 D115 0.00455 -0.00000 0.00000 -0.00000 -0.00000 0.00455 D116 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D117 -0.00481 0.00000 0.00000 0.00000 0.00000 -0.00481 D118 3.13356 -0.00000 0.00000 -0.00000 -0.00000 3.13355 D119 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12212 -0.00000 0.00000 -0.00000 -0.00000 3.12212 D122 0.00185 0.00000 0.00000 -0.00000 -0.00000 0.00185 D123 -0.01631 -0.00000 0.00000 -0.00000 -0.00000 -0.01631 D124 -3.13658 0.00000 0.00000 0.00000 0.00000 -3.13658 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 0.000029 0.000004 NO Predicted change in Energy=-2.022190D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901841 8.101464 6.704195 2 9 0 -1.704618 11.027366 3.033253 3 9 0 2.317922 9.179449 -0.077776 4 8 0 1.178728 8.316894 4.486443 5 7 0 1.080399 11.284852 4.982749 6 7 0 2.362994 11.070272 5.339842 7 7 0 2.165362 13.019815 4.214713 8 7 0 -0.479053 7.325821 6.511558 9 7 0 3.573588 4.012785 12.031507 10 6 0 2.969500 12.137807 4.858342 11 6 0 0.983819 12.443675 4.310779 12 6 0 0.046632 10.313036 5.239234 13 6 0 0.063802 9.133614 4.237086 14 6 0 -1.256564 8.316967 4.394165 15 6 0 -1.258390 7.086940 3.485862 16 6 0 -1.425893 7.893472 5.822663 17 6 0 -2.170085 7.374650 8.070923 18 6 0 -0.876433 7.028207 7.795196 19 6 0 2.818875 4.523998 11.315297 20 6 0 0.069648 6.386334 8.713029 21 6 0 -0.205993 6.278593 10.080088 22 6 0 0.689040 5.667156 10.935964 23 6 0 1.889059 5.153222 10.434092 24 6 0 2.177857 5.258775 9.070997 25 6 0 1.273027 5.869933 8.223219 26 6 0 0.190200 9.631056 2.809689 27 6 0 1.219916 9.176782 1.992220 28 6 0 1.314260 9.633886 0.690919 29 6 0 0.417207 10.536746 0.151828 30 6 0 -0.612054 11.000295 0.959357 31 6 0 -0.703509 10.541402 2.257956 32 1 0 4.029053 12.287941 4.982842 33 1 0 0.047239 12.817225 3.931599 34 1 0 1.001548 7.861348 5.326686 35 1 0 -2.084777 8.971392 4.123434 36 1 0 -2.727158 7.231283 8.980366 37 1 0 -1.121331 6.686788 10.484313 38 1 0 0.469754 5.590343 11.990851 39 1 0 3.104870 4.860954 8.684491 40 1 0 1.490015 5.946586 7.168354 41 1 0 1.939322 8.473075 2.378987 42 1 0 0.526710 10.869019 -0.869537 43 1 0 -1.338834 11.711836 0.596630 44 1 0 -0.907929 10.830781 5.206135 45 1 0 0.197136 9.919332 6.241630 46 1 0 -0.406015 6.452274 3.720466 47 1 0 -2.172330 6.512834 3.626466 48 1 0 -1.194029 7.384739 2.440855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844591 0.000000 3 F 8.625724 5.410557 0.000000 4 O 4.649288 4.215697 4.782663 0.000000 5 N 5.381039 3.409276 5.618995 3.010774 0.000000 6 N 6.196271 4.676288 5.738277 3.116386 1.348558 7 N 7.487606 4.510260 5.761697 4.812977 2.185662 8 N 2.551202 5.225137 7.394480 2.798492 4.521402 9 N 9.328919 12.571093 13.225197 9.010477 10.429953 10 C 7.360156 5.139204 5.791520 4.236101 2.076466 11 C 6.299333 3.296316 5.629780 4.135114 1.343035 12 C 3.966189 2.905770 5.891891 2.415144 1.441834 13 C 3.993369 2.857066 4.868387 1.404375 2.493453 14 C 2.844226 3.065794 5.789566 2.437040 3.823110 15 C 3.753380 3.991356 5.465173 2.907490 5.033197 16 C 1.731700 4.204734 7.105284 2.957840 4.299815 17 C 1.712212 6.239961 9.476328 4.995084 5.949130 18 C 2.538590 6.273378 8.764442 4.102712 5.464255 19 C 8.172339 11.460718 12.317723 7.981816 9.425105 20 C 3.975781 7.546327 9.493918 4.777148 6.239558 21 C 4.689041 8.628708 10.861276 6.112363 7.259497 22 C 6.060376 9.844506 11.674414 6.989795 8.194660 23 C 6.749591 10.109030 11.264714 6.774062 8.244268 24 C 6.283786 9.208942 9.954464 5.600758 7.364224 25 C 4.971588 7.899445 8.997290 4.467662 6.313406 26 C 5.202648 2.364317 3.615052 2.348556 2.872227 27 C 6.352000 3.614043 2.343183 2.638608 3.661515 28 C 7.502221 4.067178 1.343407 4.019806 4.604366 29 C 7.738230 3.611850 2.346847 4.929153 4.933284 30 C 6.830045 2.344243 3.602206 4.779946 4.374135 31 C 5.527658 1.356269 4.054578 3.668434 3.340590 32 H 8.278100 6.185866 6.180659 4.913245 3.114602 33 H 6.214722 2.660757 5.870648 4.673446 2.126148 34 H 4.146279 4.754665 5.716507 0.972072 3.441640 35 H 2.843360 2.357975 6.089106 3.348224 4.013584 36 H 2.443089 7.129095 10.549793 6.052259 6.849077 37 H 4.411442 8.642867 11.384180 6.627365 7.500468 38 H 6.754415 10.701761 12.725925 8.015788 9.050625 39 H 7.106550 9.648435 9.800306 5.768635 7.685560 40 H 4.913995 7.288283 7.977671 3.592758 5.782883 41 H 6.502491 4.497863 2.584180 2.245945 3.927266 42 H 8.762177 4.498407 2.586498 5.968668 5.893110 43 H 7.264994 2.557231 4.498852 5.744075 5.027231 44 H 3.697167 2.322665 6.407240 3.345403 2.051715 45 H 3.622468 3.890770 6.706717 2.571383 2.056594 46 H 4.225117 4.805216 5.411465 2.564164 5.211199 47 H 3.539541 4.577297 6.402703 3.901767 5.932277 48 H 4.648267 3.725637 4.679560 3.268535 5.181229 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844695 6.685058 0.000000 9 N 9.800614 12.008828 7.607229 0.000000 10 C 1.318834 1.356036 6.146613 10.855192 0.000000 11 C 2.201665 1.318032 5.759848 11.721623 2.082381 12 C 2.439070 3.586825 3.289165 9.912999 3.466703 13 C 3.202030 4.418101 2.955677 9.964661 4.225425 14 C 4.645018 5.818810 2.463787 10.009263 5.716108 15 C 5.693733 6.888563 3.133571 10.287200 6.728299 16 C 4.967981 6.462352 1.301272 8.865906 6.185772 17 C 6.454861 8.095328 2.300780 7.744555 7.708675 18 C 5.732446 7.613917 1.376304 6.844106 7.037352 19 C 8.875111 11.091631 6.465482 1.159261 9.984240 20 C 6.211046 8.284318 2.455643 5.378069 7.506477 21 C 7.213169 9.244999 3.729028 4.819455 8.466450 22 C 7.956907 10.070568 4.867338 3.501110 9.165551 23 C 7.822242 10.031964 5.070938 2.586498 9.002265 24 C 6.908639 9.155184 4.228780 3.502167 8.105199 25 C 6.045280 8.245313 2.849417 4.821269 7.313458 26 C 3.632362 4.166419 4.412012 11.316104 4.266766 27 C 4.012294 4.538970 5.170781 11.532299 4.476982 28 C 4.977502 4.960445 6.513292 12.857304 5.135840 29 C 5.566527 5.072348 7.180494 13.915875 5.588280 30 C 5.295702 4.731791 6.659309 13.745450 5.415122 31 C 4.379630 4.266362 5.336991 12.507545 4.775092 32 H 2.094259 2.144530 6.876237 10.879767 1.077355 33 H 3.224549 2.146541 6.090049 12.472442 3.140075 34 H 3.485814 5.403770 1.970505 8.147481 4.730781 35 H 5.066321 5.870412 3.315025 10.915241 6.009325 36 H 7.341723 8.952949 3.340348 7.705036 8.574204 37 H 7.604015 9.498288 4.074760 5.620174 8.837424 38 H 8.823259 10.887629 5.825356 3.481971 9.999535 39 H 7.091733 9.350326 4.862274 3.484480 8.222550 40 H 5.509783 7.694846 2.492168 5.633038 6.771724 41 H 3.961261 4.908547 4.923706 10.758074 4.542987 42 H 6.478335 5.758533 8.249023 14.924086 6.354970 43 H 6.050884 5.203914 7.413685 14.634332 6.074980 44 H 3.282404 3.901270 3.764679 10.637423 4.106548 45 H 2.613202 4.194675 2.693770 8.933667 3.810658 46 H 5.622783 7.070279 2.925511 9.532142 6.709258 47 H 6.653951 7.842347 3.442658 10.483822 7.719862 48 H 5.885549 6.796040 4.133435 11.228572 6.765417 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436330 1.547783 0.000000 14 C 4.696380 2.529180 1.560433 0.000000 15 C 5.865373 3.896805 2.549785 1.529047 0.000000 16 C 5.366269 2.891886 2.504235 1.499542 2.477739 17 C 7.055551 4.643965 4.773102 3.903977 4.683669 18 C 6.702909 4.263226 4.239920 3.656831 4.326627 19 C 10.730890 8.838373 8.884822 8.882449 9.191998 20 C 7.543665 5.242782 5.251822 4.913122 5.438549 21 C 8.526946 6.306696 6.508809 6.130937 6.726424 22 C 9.481624 7.378999 7.568502 7.321340 7.830217 23 C 9.563740 7.550150 7.588014 7.508990 7.869155 24 C 8.701045 6.691045 6.546014 6.559005 6.807622 25 C 7.655384 5.490844 5.291794 5.200813 5.507425 26 C 3.285411 2.527528 1.516868 2.516052 3.004687 27 C 4.012985 3.634663 2.525448 3.555499 3.569370 28 C 4.594289 4.770251 3.793312 4.696535 4.573529 29 C 4.610239 5.105788 4.333938 5.072115 5.081788 30 C 3.982736 4.384466 3.832074 4.406081 4.702693 31 C 3.267996 3.082674 2.547075 3.133268 3.707958 32 H 3.122398 4.452602 5.121440 6.637237 7.566268 33 H 1.077265 2.825044 3.696294 4.708099 5.894024 34 H 4.693623 2.632544 1.919701 2.485207 3.015902 35 H 4.637685 2.754618 2.157689 1.089726 2.154199 36 H 7.921201 5.584548 5.822974 4.937064 5.689261 37 H 8.699766 6.482644 6.813174 6.306004 7.011222 38 H 10.306111 8.250284 8.534660 8.253744 8.806880 39 H 9.006990 7.137774 6.876272 7.026594 7.142744 40 H 7.115767 4.987058 4.558899 4.567114 4.734437 41 H 4.517795 3.892140 2.721474 3.781402 3.656762 42 H 5.433614 6.152778 5.413272 6.115521 6.038228 43 H 4.441307 5.042810 4.676275 5.094426 5.453787 44 H 2.642310 1.086435 2.182589 2.664601 4.135034 45 H 3.274043 1.087406 2.157157 2.844986 4.211325 46 H 6.178753 4.173371 2.770777 2.157402 1.088295 47 H 6.753106 4.686827 3.498804 2.163998 1.088418 48 H 5.816569 4.236164 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598629 5.684846 0.000000 20 C 3.586408 2.530903 1.466113 4.218809 0.000000 21 C 4.713985 3.015915 2.496426 3.708662 1.398726 22 C 5.964502 4.393016 3.763986 2.446815 2.417086 23 C 6.305803 5.195763 4.257615 1.427237 2.791573 24 C 5.520898 4.937780 3.753298 2.446975 2.417452 25 C 4.140235 3.760636 2.478907 3.709735 1.398107 26 C 3.835227 6.192164 5.724318 10.263399 6.737372 27 C 4.829025 7.189605 6.533421 10.541577 7.367428 28 C 6.072254 8.468132 7.877782 11.884958 8.743563 29 C 6.522445 8.910948 8.509079 12.905201 9.520550 30 C 5.828072 8.133089 7.910505 12.686970 9.048358 31 C 4.498945 6.780099 6.559990 11.430301 7.715590 32 H 7.055004 8.491524 7.722560 10.091746 8.026216 33 H 5.476275 7.188335 7.020918 11.444588 8.013672 34 H 2.477800 4.222199 3.211616 7.092535 3.809385 35 H 2.117408 4.259053 4.326419 9.774866 5.691085 36 H 3.478919 1.076091 2.207046 6.598468 2.933859 37 H 4.824918 2.719833 2.721745 4.570932 2.155494 38 H 6.851601 5.051568 4.634997 2.666802 3.396734 39 H 6.157437 5.875396 4.619373 2.667673 3.397083 40 H 3.755499 4.031170 2.676362 4.581131 2.144024 41 H 4.849692 7.105766 6.273073 9.809509 6.926056 42 H 7.579715 9.970714 9.581140 13.927796 10.589095 43 H 6.472936 8.681430 8.600555 13.558813 9.809216 44 H 3.045681 4.663142 4.600413 9.538682 5.745178 45 H 2.629423 3.927526 3.453219 7.856542 4.313483 46 H 2.745256 4.784265 4.142030 8.473466 5.015604 47 H 2.699372 4.527243 4.395824 9.380071 5.560179 48 H 3.427709 5.714057 5.375588 10.151008 6.475635 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398588 0.000000 24 C 2.782271 2.421044 1.397344 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015902 9.055258 9.003812 7.891236 6.680185 27 C 8.708979 9.622363 9.375606 8.147240 7.054320 28 C 10.085913 11.003945 10.739467 9.492792 8.420486 29 C 10.820841 11.835726 11.699300 10.512300 9.362635 30 C 10.278477 11.387183 11.411154 10.322179 9.090536 31 C 8.922153 10.050139 10.129318 9.089882 7.830305 32 H 8.945937 9.509477 9.230380 8.339611 7.699776 33 H 8.978962 10.029783 10.218202 9.385261 8.257447 34 H 5.153454 6.031264 5.848693 4.709241 3.525526 35 H 6.801670 8.063660 8.378197 7.512120 6.140206 36 H 2.910890 4.235713 5.266983 5.287549 4.292787 37 H 1.080678 2.126283 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290059 9.091659 8.712558 7.427761 6.432367 42 H 11.895509 12.901767 12.739637 11.533228 10.403176 43 H 10.988150 12.147110 12.256034 11.217131 9.955627 44 H 6.706008 7.876819 8.209102 7.450268 6.202369 45 H 5.305776 6.352933 6.569257 5.800808 4.634854 46 H 6.365136 7.340229 7.213020 6.060447 4.840773 47 H 6.750599 7.895023 8.042835 7.080940 5.780480 48 H 7.781879 8.869212 8.853074 7.736156 6.466586 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380329 32 H 5.149605 5.149212 5.730158 6.280988 6.275854 33 H 3.380946 4.288262 4.716036 4.429913 3.545437 34 H 3.182048 3.591200 4.972929 5.854773 5.615182 35 H 2.708616 3.937671 4.875911 4.948122 4.036923 36 H 7.235133 8.258241 9.529979 9.937616 9.111296 37 H 8.323983 9.154079 10.513233 11.133263 10.468549 38 H 10.034902 10.648846 12.031288 12.830906 12.334170 39 H 8.109406 8.183270 9.480736 10.594550 10.544417 40 H 5.853444 6.107331 7.455484 8.452936 8.277096 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371301 2.159251 1.079847 44 H 2.896235 4.194364 5.172799 5.233398 4.260446 45 H 3.444034 4.433390 5.669200 6.124975 5.452126 46 H 3.360006 3.612953 4.718067 5.485963 5.324535 47 H 3.996496 4.612452 5.524012 5.913602 5.448416 48 H 2.664220 3.039707 3.796374 4.215552 3.950415 31 32 33 34 35 31 C 0.000000 32 H 5.733458 0.000000 33 H 2.923024 4.152120 0.000000 34 H 4.416674 5.373894 5.236191 0.000000 35 H 2.802292 7.008352 4.401446 3.493624 0.000000 36 H 7.761626 9.337900 8.024343 5.258289 5.199079 37 H 9.094261 9.389652 9.049082 5.699765 6.827037 38 H 10.982658 10.326597 10.833185 7.060549 8.936071 39 H 9.384646 8.349638 9.759167 4.970028 8.039364 40 H 7.073605 7.171887 7.730710 2.701232 5.585707 41 H 3.358152 5.069540 4.986203 3.153183 4.414158 42 H 3.376682 6.966354 5.203490 6.903966 5.945638 43 H 2.129216 6.955930 3.776917 6.532770 4.528224 44 H 2.969391 5.152375 2.546125 3.532445 2.452455 45 H 4.131318 4.677439 3.708975 2.391547 3.254608 46 H 4.352977 7.437636 6.384561 2.558645 3.053945 47 H 4.501069 8.581886 6.690661 3.844833 2.509811 48 H 3.199779 7.601557 5.768446 3.657285 2.478300 36 37 38 39 40 36 H 0.000000 37 H 2.266497 0.000000 38 H 4.687851 2.450184 0.000000 39 H 6.302265 4.943056 4.290438 0.000000 40 H 4.766380 4.285162 4.942096 2.466784 0.000000 41 H 8.179016 8.846171 10.141879 7.359708 5.433513 42 H 10.992788 12.211348 13.901699 11.576839 9.474492 43 H 9.606760 11.093453 13.060320 11.493241 9.188474 44 H 5.523658 6.713970 8.682890 7.990016 5.784099 45 H 4.824706 5.494367 7.201945 6.325320 4.279377 46 H 5.801820 6.805608 8.361170 6.284914 3.967188 47 H 5.430309 6.940096 8.820121 7.494075 5.126245 48 H 6.718574 8.074010 9.858522 7.989556 5.623311 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653857 6.242871 4.712693 0.000000 45 H 4.477375 7.181867 6.118685 1.767529 0.000000 46 H 3.373990 6.437837 6.188012 4.650855 4.329036 47 H 4.722757 6.817273 6.074886 4.768514 4.904863 48 H 3.317558 5.104885 4.705944 4.427621 4.775499 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390045 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4047686884 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3649235360 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000048 -0.000005 0.000002 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3268. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2387 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3268. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2005 991. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000057 0.000004286 0.000001536 2 9 0.000002369 0.000003479 0.000001638 3 9 -0.000001749 -0.000001447 -0.000000794 4 8 -0.000000573 -0.000001068 -0.000000557 5 7 0.000003379 -0.000001087 0.000000396 6 7 0.000003514 -0.000002721 -0.000000117 7 7 0.000005992 -0.000002274 0.000000470 8 7 -0.000001189 0.000000911 -0.000000061 9 7 -0.000003204 -0.000006360 -0.000002706 10 6 0.000004934 -0.000003487 -0.000000729 11 6 0.000005110 -0.000000916 0.000000519 12 6 0.000002526 0.000000595 0.000000625 13 6 -0.000000040 0.000000870 0.000000390 14 6 -0.000000734 0.000002591 0.000000598 15 6 -0.000003096 0.000002742 0.000000404 16 6 -0.000000624 0.000002496 0.000000758 17 6 -0.000000379 0.000003016 0.000000963 18 6 -0.000001053 0.000001121 0.000000261 19 6 -0.000002981 -0.000004950 -0.000002318 20 6 -0.000001491 -0.000000470 -0.000000490 21 6 -0.000000962 -0.000000396 -0.000000234 22 6 -0.000001449 -0.000001919 -0.000000869 23 6 -0.000002326 -0.000003552 -0.000001513 24 6 -0.000002918 -0.000003518 -0.000001760 25 6 -0.000002409 -0.000002046 -0.000001178 26 6 0.000000311 0.000000793 0.000000411 27 6 -0.000000791 -0.000000416 -0.000000171 28 6 -0.000000798 -0.000000064 -0.000000351 29 6 0.000000302 0.000001160 0.000000525 30 6 0.000001333 0.000002476 0.000001198 31 6 0.000001406 0.000002394 0.000000907 32 1 0.000005126 -0.000005192 -0.000000811 33 1 0.000005428 0.000000905 0.000001213 34 1 -0.000001042 -0.000000915 -0.000000516 35 1 -0.000000003 0.000003756 0.000001322 36 1 -0.000000125 0.000003463 0.000001147 37 1 -0.000000177 0.000000770 0.000000238 38 1 -0.000001022 -0.000001866 -0.000000833 39 1 -0.000003654 -0.000004788 -0.000002296 40 1 -0.000002849 -0.000002090 -0.000001212 41 1 -0.000001533 -0.000001549 -0.000000739 42 1 0.000000276 0.000001325 0.000000520 43 1 0.000002185 0.000003631 0.000001633 44 1 0.000003295 0.000001858 0.000001214 45 1 0.000002351 -0.000000043 0.000000388 46 1 -0.000003788 0.000001495 -0.000000171 47 1 -0.000003744 0.000004074 0.000000707 48 1 -0.000003078 0.000002927 0.000000445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006360 RMS 0.000002237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000061 Search for a local minimum. Step number 248 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 248 DE= -6.32D-11 DEPred=-2.02D-11 R= 3.13D+00 Trust test= 3.13D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-6.72383897D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052725D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003325 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65389 R6 1.83695 -0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05306 R20 2.05490 -0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 -0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 -0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 -0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 -0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 -0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 -0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 -0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 -0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 -0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85595 -0.00000 0.00000 0.00000 0.00000 1.85595 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12652 -0.00000 0.00000 -0.00000 -0.00000 2.12652 A5 2.23828 0.00000 0.00000 0.00000 0.00000 2.23828 A6 1.78433 0.00000 0.00000 0.00000 0.00000 1.78433 A7 1.78512 0.00000 0.00000 0.00000 0.00000 1.78512 A8 1.95843 0.00000 0.00000 0.00000 0.00000 1.95843 A9 2.01205 -0.00000 0.00000 -0.00000 -0.00000 2.01205 A10 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A11 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A12 1.92748 0.00000 0.00000 0.00000 0.00000 1.92748 A13 2.13866 0.00000 0.00000 0.00000 0.00000 2.13866 A14 2.21698 -0.00000 0.00000 -0.00000 -0.00000 2.21698 A15 1.97194 -0.00000 0.00000 -0.00000 -0.00000 1.97194 A16 1.87898 0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.88470 0.00000 0.00000 -0.00000 -0.00000 1.88470 A18 1.93174 0.00000 0.00000 0.00000 0.00000 1.93174 A19 1.89592 0.00000 0.00000 -0.00000 -0.00000 1.89592 A20 1.89888 -0.00000 0.00000 0.00000 0.00000 1.89888 A21 1.91452 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.717329D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901836 8.101490 6.704213 2 9 0 -1.704635 11.027361 3.033230 3 9 0 2.317922 9.179426 -0.077766 4 8 0 1.178726 8.316925 4.486459 5 7 0 1.080394 11.284870 4.982750 6 7 0 2.362973 11.070298 5.339904 7 7 0 2.165395 13.019799 4.214692 8 7 0 -0.479053 7.325834 6.511565 9 7 0 3.573591 4.012744 12.031478 10 6 0 2.969503 12.137812 4.858386 11 6 0 0.983846 12.443666 4.310731 12 6 0 0.046613 10.313065 5.239227 13 6 0 0.063794 9.133633 4.237091 14 6 0 -1.256567 8.316979 4.394174 15 6 0 -1.258384 7.086946 3.485879 16 6 0 -1.425893 7.893490 5.822674 17 6 0 -2.170078 7.374671 8.070937 18 6 0 -0.876430 7.028220 7.795204 19 6 0 2.818878 4.523967 11.315276 20 6 0 0.069651 6.386337 8.713030 21 6 0 -0.205999 6.278558 10.080084 22 6 0 0.689033 5.667110 10.935954 23 6 0 1.889062 5.153203 10.434078 24 6 0 2.177870 5.258793 9.070989 25 6 0 1.273040 5.869961 8.223218 26 6 0 0.190192 9.631060 2.809688 27 6 0 1.219913 9.176781 1.992228 28 6 0 1.314257 9.633868 0.690921 29 6 0 0.417199 10.536716 0.151816 30 6 0 -0.612066 11.000270 0.959337 31 6 0 -0.703520 10.541394 2.257942 32 1 0 4.029052 12.287946 4.982925 33 1 0 0.047283 12.817208 3.931499 34 1 0 1.001542 7.861377 5.326701 35 1 0 -2.084784 8.971396 4.123439 36 1 0 -2.727149 7.231306 8.980382 37 1 0 -1.121347 6.686730 10.484313 38 1 0 0.469739 5.590268 11.990836 39 1 0 3.104891 4.860992 8.684480 40 1 0 1.490037 5.946641 7.168357 41 1 0 1.939322 8.473083 2.379006 42 1 0 0.526703 10.868975 -0.869553 43 1 0 -1.338849 11.711801 0.596599 44 1 0 -0.907943 10.830816 5.206108 45 1 0 0.197100 9.919370 6.241629 46 1 0 -0.406004 6.452287 3.720489 47 1 0 -2.172320 6.512834 3.626488 48 1 0 -1.194024 7.384736 2.440871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844598 0.000000 3 F 8.625721 5.410557 0.000000 4 O 4.649283 4.215698 4.782659 0.000000 5 N 5.381031 3.409300 5.619003 3.010759 0.000000 6 N 6.196239 4.676326 5.738343 3.116388 1.348558 7 N 7.487610 4.510298 5.761678 4.812940 2.185662 8 N 2.551202 5.225148 7.394469 2.798490 4.521406 9 N 9.328920 12.571117 13.225169 9.010475 10.429976 10 C 7.360136 5.139248 5.791564 4.236082 2.076466 11 C 6.299348 3.296340 5.629736 4.135076 1.343035 12 C 3.966183 2.905773 5.891893 2.415143 1.441834 13 C 3.993366 2.857066 4.868387 1.404376 2.493452 14 C 2.844227 3.065795 5.789562 2.437040 3.823111 15 C 3.753386 3.991353 5.465163 2.907493 5.033197 16 C 1.731700 4.204740 7.105278 2.957838 4.299813 17 C 1.712212 6.239974 9.476321 4.995079 5.949127 18 C 2.538591 6.273393 8.764430 4.102709 5.464259 19 C 8.172340 11.460741 12.317697 7.981815 9.425126 20 C 3.975781 7.546345 9.493902 4.777145 6.239568 21 C 4.689043 8.628742 10.861268 6.112368 7.259530 22 C 6.060377 9.844540 11.674402 6.989799 8.194694 23 C 6.749593 10.109053 11.264691 6.774060 8.244286 24 C 6.283787 9.208950 9.954431 5.600748 7.364221 25 C 4.971588 7.899449 8.997260 4.467650 6.313397 26 C 5.202648 2.364317 3.615052 2.348555 2.872237 27 C 6.351997 3.614043 2.343183 2.638605 3.661520 28 C 7.502220 4.067178 1.343407 4.019803 4.604378 29 C 7.738232 3.611850 2.346847 4.929151 4.933304 30 C 6.830050 2.344242 3.602206 4.779944 4.374160 31 C 5.527662 1.356269 4.054578 3.668433 3.340612 32 H 8.278071 6.185916 6.180733 4.913232 3.114602 33 H 6.214761 2.660763 5.870560 4.673403 2.126149 34 H 4.146271 4.754667 5.716500 0.972072 3.441630 35 H 2.843362 2.357978 6.089107 3.348225 4.013592 36 H 2.443089 7.129108 10.549785 6.052253 6.849074 37 H 4.411445 8.642913 11.384183 6.627377 7.500516 38 H 6.754416 10.701803 12.725918 8.015796 9.050671 39 H 7.106550 9.648434 9.800263 5.768619 7.685545 40 H 4.913995 7.288273 7.977631 3.592734 5.782851 41 H 6.502485 4.497862 2.584180 2.245941 3.927262 42 H 8.762179 4.498407 2.586498 5.968665 5.893131 43 H 7.265000 2.557231 4.498852 5.744074 5.027259 44 H 3.697182 2.322659 6.407232 3.345405 2.051716 45 H 3.622441 3.890767 6.706725 2.571389 2.056592 46 H 4.225122 4.805212 5.411451 2.564167 5.211193 47 H 3.539550 4.577296 6.402694 3.901769 5.932278 48 H 4.648273 3.725631 4.679553 3.268540 5.181233 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844679 6.685055 0.000000 9 N 9.800603 12.008838 7.607228 0.000000 10 C 1.318834 1.356036 6.146599 10.855178 0.000000 11 C 2.201665 1.318032 5.759857 11.721654 2.082380 12 C 2.439069 3.586825 3.289182 9.913036 3.466702 13 C 3.202045 4.418089 2.955681 9.964670 4.225429 14 C 4.645023 5.818809 2.463786 10.009259 5.716111 15 C 5.693745 6.888554 3.133560 10.287174 6.728303 16 C 4.967965 6.462351 1.301272 8.865905 6.185760 17 C 6.454824 8.095333 2.300780 7.744557 7.708650 18 C 5.732419 7.613920 1.376304 6.844106 7.037331 19 C 8.875098 11.091640 6.465481 1.159261 9.984225 20 C 6.211022 8.284323 2.455643 5.378069 7.506456 21 C 7.213162 9.245034 3.729031 4.819456 8.466451 22 C 7.956902 10.070602 4.867340 3.501111 9.165552 23 C 7.822226 10.031971 5.070937 2.586497 9.002247 24 C 6.908607 9.155162 4.228777 3.502166 8.105160 25 C 6.045243 8.245287 2.849413 4.821268 7.313415 26 C 3.632406 4.166415 4.412012 11.316106 4.266795 27 C 4.012347 4.538951 5.170774 11.532286 4.477012 28 C 4.977568 4.960436 6.513285 12.857288 5.135888 29 C 5.566597 5.072361 7.180490 13.915868 5.588342 30 C 5.295765 4.731820 6.659310 13.745455 5.415185 31 C 4.379682 4.266384 5.336996 12.507556 4.775140 32 H 2.094258 2.144530 6.876213 10.879729 1.077355 33 H 3.224549 2.146541 6.090071 12.472493 3.140075 34 H 3.485806 5.403742 1.970501 8.147481 4.730759 35 H 5.066332 5.870427 3.315025 10.915242 6.009339 36 H 7.341681 8.952956 3.340348 7.705040 8.574176 37 H 7.604019 9.498346 4.074766 5.620174 8.837443 38 H 8.823262 10.887680 5.825359 3.481972 9.999549 39 H 7.091693 9.350283 4.862269 3.484480 8.222496 40 H 5.509730 7.694791 2.492161 5.633036 6.771661 41 H 3.961304 4.908511 4.923694 10.758051 4.542999 42 H 6.478409 5.758551 8.249018 14.924075 6.355038 43 H 6.050947 5.203959 7.413689 14.634343 6.075049 44 H 3.282400 3.901276 3.764713 10.637478 4.106548 45 H 2.613188 4.194677 2.693785 8.933715 3.810652 46 H 5.622789 7.070257 2.925496 9.532108 6.709251 47 H 6.653958 7.842343 3.442643 10.483787 7.719864 48 H 5.885575 6.796034 4.133426 11.228545 6.765433 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436312 1.547783 0.000000 14 C 4.696377 2.529180 1.560432 0.000000 15 C 5.865359 3.896806 2.549785 1.529047 0.000000 16 C 5.366276 2.891890 2.504235 1.499542 2.477737 17 C 7.055572 4.643970 4.773102 3.903977 4.683666 18 C 6.702928 4.263243 4.239924 3.656831 4.326618 19 C 10.730919 8.838409 8.884830 8.882446 9.191973 20 C 7.543688 5.242808 5.251828 4.913121 5.438533 21 C 8.527000 6.306739 6.508825 6.130940 6.726406 22 C 9.481677 7.379044 7.568518 7.321342 7.830196 23 C 9.563768 7.550184 7.588022 7.508988 7.869133 24 C 8.701044 6.691063 6.546012 6.558998 6.807601 25 C 7.655377 5.490856 5.291790 5.200806 5.507408 26 C 3.285387 2.527529 1.516868 2.516051 3.004684 27 C 4.012945 3.634664 2.525448 3.555496 3.569364 28 C 4.594253 4.770253 3.793312 4.696532 4.573520 29 C 4.610219 5.105791 4.333937 5.072112 5.081778 30 C 3.982734 4.384469 3.832074 4.406079 4.702685 31 C 3.267995 3.082677 2.547075 3.133268 3.707953 32 H 3.122398 4.452601 5.121448 6.637241 7.566276 33 H 1.077265 2.825046 3.696266 4.708095 5.894002 34 H 4.693600 2.632549 1.919702 2.485203 3.015897 35 H 4.637696 2.754617 2.157689 1.089726 2.154199 36 H 7.921226 5.584553 5.822973 4.937064 5.689259 37 H 8.699843 6.482697 6.813198 6.306012 7.011207 38 H 10.306182 8.250337 8.534681 8.253748 8.806858 39 H 9.006968 7.137782 6.876264 7.026584 7.142723 40 H 7.115729 4.987051 4.558882 4.567102 4.734422 41 H 4.517746 3.892139 2.721473 3.781399 3.656757 42 H 5.433597 6.152781 5.413272 6.115517 6.038218 43 H 4.441319 5.042814 4.676275 5.094425 5.453779 44 H 2.642320 1.086435 2.182589 2.664611 4.135041 45 H 3.274051 1.087406 2.157156 2.844977 4.211320 46 H 6.178729 4.173372 2.770777 2.157402 1.088295 47 H 6.753099 4.686828 3.498804 2.163998 1.088418 48 H 5.816552 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598631 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713988 3.015914 2.496426 3.708662 1.398727 22 C 5.964504 4.393017 3.763987 2.446815 2.417087 23 C 6.305803 5.195765 4.257615 1.427237 2.791573 24 C 5.520896 4.937783 3.753298 2.446974 2.417452 25 C 4.140232 3.760639 2.478907 3.709735 1.398107 26 C 3.835226 6.192165 5.724319 10.263401 6.737373 27 C 4.829020 7.189600 6.533414 10.541565 7.367419 28 C 6.072250 8.468128 7.877776 11.884944 8.743554 29 C 6.522443 8.910949 8.509078 12.905194 9.520547 30 C 5.828073 8.133095 7.910509 12.686975 9.048363 31 C 4.498947 6.780106 6.559997 11.430311 7.715598 32 H 7.054987 8.491484 7.722524 10.091707 8.026178 33 H 5.476293 7.188383 7.020958 11.444638 8.013716 34 H 2.477794 4.222190 3.211610 7.092534 3.809382 35 H 2.117408 4.259055 4.326421 9.774868 5.691087 36 H 3.478919 1.076091 2.207046 6.598471 2.933861 37 H 4.824925 2.719831 2.721747 4.570931 2.155494 38 H 6.851604 5.051568 4.634997 2.666802 3.396735 39 H 6.157433 5.875399 4.619372 2.667672 3.397083 40 H 3.755493 4.031173 2.676362 4.581130 2.144025 41 H 4.849685 7.105755 6.273061 9.809488 6.926041 42 H 7.579712 9.970715 9.581138 13.927787 10.589091 43 H 6.472939 8.681438 8.600563 13.558823 9.809225 44 H 3.045703 4.663172 4.600451 9.538735 5.745224 45 H 2.629414 3.927517 3.453232 7.856588 4.313513 46 H 2.745254 4.784261 4.142017 8.473433 5.015582 47 H 2.699370 4.527239 4.395811 9.380038 5.560157 48 H 3.427709 5.714056 5.375580 10.150983 6.475621 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782291 2.404398 1.382375 0.000000 26 C 8.015915 9.055270 9.003815 7.891227 6.680174 27 C 8.708980 9.622362 9.375595 8.147219 7.054298 28 C 10.085914 11.003943 10.739454 9.492768 8.420463 29 C 10.820850 11.835733 11.699295 10.512282 9.362617 30 C 10.278496 11.387200 11.411159 10.322171 9.090526 31 C 8.922175 10.050161 10.129328 9.089879 7.830300 32 H 8.945917 9.509455 9.230340 8.339553 7.699716 33 H 8.979042 10.029862 10.218251 9.385276 8.257456 34 H 5.153458 6.031267 5.848692 4.709234 3.525516 35 H 6.801679 8.063667 8.378199 7.512117 6.140201 36 H 2.910887 4.235713 5.266987 5.287554 4.292792 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398984 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290051 9.091648 8.712538 7.427732 6.432340 42 H 11.895517 12.901773 12.739629 11.533208 10.403156 43 H 10.988174 12.147133 12.256044 11.217126 9.955621 44 H 6.706074 7.876885 8.209154 7.450302 6.202397 45 H 5.305821 6.352983 6.569301 5.800837 4.634874 46 H 6.365111 7.340200 7.212990 6.060419 4.840750 47 H 6.750571 7.894990 8.042805 7.080915 5.780460 48 H 7.781864 8.869193 8.853052 7.736134 6.466567 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385749 1.380328 32 H 5.149645 5.149260 5.730230 6.281075 6.275934 33 H 3.380891 4.288187 4.715954 4.429841 3.545385 34 H 3.182046 3.591195 4.972924 5.854770 5.615180 35 H 2.708618 3.937672 4.875913 4.948124 4.036926 36 H 7.235133 8.258236 9.529975 9.937617 9.111302 37 H 8.324006 9.154090 10.513245 11.133284 10.468580 38 H 10.034920 10.648850 12.031292 12.830920 12.334196 39 H 8.109389 8.183240 9.480702 10.594521 10.544398 40 H 5.853420 6.107298 7.455449 8.452906 8.277073 41 H 2.141461 1.078118 2.141906 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896229 4.194357 5.172791 5.233389 4.260437 45 H 3.444036 4.433395 5.669207 6.124980 5.452128 46 H 3.360000 3.612943 4.718054 5.485950 5.324525 47 H 3.996493 4.612446 5.524005 5.913593 5.448410 48 H 2.664217 3.039703 3.796366 4.215542 3.950405 31 32 33 34 35 31 C 0.000000 32 H 5.733517 0.000000 33 H 2.922984 4.152119 0.000000 34 H 4.416674 5.373873 5.236168 0.000000 35 H 2.802296 7.008367 4.401457 3.493622 0.000000 36 H 7.761634 9.337854 8.024400 5.258280 5.199081 37 H 9.094295 9.389648 9.049189 5.699773 6.827051 38 H 10.982687 10.326588 10.833284 7.060556 8.936082 39 H 9.384634 8.349565 9.759158 4.970017 8.039356 40 H 7.073586 7.171810 7.730685 2.701211 5.585697 41 H 3.358152 5.069571 4.986128 3.153176 4.414158 42 H 3.376682 6.966450 5.203418 6.903961 5.945640 43 H 2.129215 6.956017 3.776884 6.532768 4.528227 44 H 2.969383 5.152374 2.546142 3.532456 2.452462 45 H 4.131319 4.677429 3.708991 2.391559 3.254593 46 H 4.352970 7.437632 6.384529 2.558640 3.053945 47 H 4.501065 8.581891 6.690651 3.844827 2.509811 48 H 3.199773 7.601581 5.768412 3.657283 2.478302 36 37 38 39 40 36 H 0.000000 37 H 2.266489 0.000000 38 H 4.687849 2.450182 0.000000 39 H 6.302272 4.943056 4.290438 0.000000 40 H 4.766388 4.285163 4.942096 2.466783 0.000000 41 H 8.179005 8.846172 10.141872 7.359671 5.433475 42 H 10.992789 12.211368 13.901712 11.576807 9.474460 43 H 9.606770 11.093491 13.060352 11.493226 9.188453 44 H 5.523688 6.714048 8.682966 7.990038 5.784107 45 H 4.824695 5.494418 7.202002 6.325343 4.279379 46 H 5.801815 6.805586 8.361139 6.284887 3.967170 47 H 5.430306 6.940068 8.820086 7.494052 5.126233 48 H 6.718573 8.073999 9.858502 7.989531 5.623293 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517984 0.000000 44 H 4.653851 6.242861 4.712684 0.000000 45 H 4.477381 7.181873 6.118686 1.767529 0.000000 46 H 3.373980 6.437822 6.188003 4.650862 4.329035 47 H 4.722752 6.817263 6.074880 4.768524 4.904855 48 H 3.317557 5.104873 4.705933 4.427623 4.775496 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390041 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4042369666 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3643918200 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000055 0.000005 -0.000001 Rot= 1.000000 -0.000000 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2601 45. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 115. Iteration 1 A^-1*A deviation from orthogonality is 4.13D-15 for 1304 830. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000079 0.000004344 0.000001394 2 9 0.000002434 0.000003598 0.000001623 3 9 -0.000001778 -0.000001403 -0.000000803 4 8 -0.000000998 -0.000000834 -0.000000357 5 7 0.000004117 -0.000000741 0.000000257 6 7 0.000003708 -0.000003064 -0.000000588 7 7 0.000005597 -0.000002356 -0.000000014 8 7 -0.000001206 0.000000874 0.000000264 9 7 -0.000003289 -0.000006264 -0.000002740 10 6 0.000004813 -0.000003787 0.000000080 11 6 0.000004964 -0.000000282 0.000000864 12 6 0.000002366 0.000000323 0.000000566 13 6 0.000000644 0.000000492 0.000000174 14 6 -0.000000910 0.000002497 0.000000868 15 6 -0.000002930 0.000002819 0.000000415 16 6 -0.000000855 0.000002363 0.000000622 17 6 -0.000000358 0.000002815 0.000000890 18 6 -0.000000950 0.000001153 0.000000159 19 6 -0.000002783 -0.000005124 -0.000002172 20 6 -0.000001454 -0.000000424 -0.000000334 21 6 -0.000000958 -0.000000408 -0.000000384 22 6 -0.000001360 -0.000001891 -0.000000940 23 6 -0.000002463 -0.000003435 -0.000001719 24 6 -0.000002907 -0.000003607 -0.000001676 25 6 -0.000002489 -0.000002054 -0.000001082 26 6 0.000000277 0.000000985 0.000000276 27 6 -0.000000718 -0.000000342 -0.000000376 28 6 -0.000000658 -0.000000336 -0.000000015 29 6 0.000000277 0.000001318 0.000000414 30 6 0.000001365 0.000002532 0.000000970 31 6 0.000001235 0.000002201 0.000001155 32 1 0.000005190 -0.000005137 -0.000000875 33 1 0.000005371 0.000000673 0.000001258 34 1 -0.000000981 -0.000000923 -0.000000467 35 1 -0.000000020 0.000003856 0.000001263 36 1 -0.000000142 0.000003510 0.000001185 37 1 -0.000000182 0.000000846 0.000000245 38 1 -0.000001006 -0.000001842 -0.000000795 39 1 -0.000003695 -0.000004782 -0.000002273 40 1 -0.000002864 -0.000002088 -0.000001231 41 1 -0.000001624 -0.000001468 -0.000000861 42 1 0.000000262 0.000001353 0.000000482 43 1 0.000002198 0.000003637 0.000001622 44 1 0.000003051 0.000001821 0.000001169 45 1 0.000002407 0.000000045 0.000000468 46 1 -0.000003844 0.000001513 -0.000000162 47 1 -0.000003804 0.000004033 0.000000713 48 1 -0.000003130 0.000002992 0.000000469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006264 RMS 0.000002237 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 0.000000072 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= 7.37D-11 DEPred=-2.72D-11 R=-2.71D+00 Trust test=-2.71D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-9.26346604D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052725D-03 Quartic linear search produced a step of -0.88840. Iteration 1 RMS(Cart)= 0.00002985 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 -0.00000 0.00000 -0.00000 3.27244 R2 3.23561 -0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 -0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 -0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65389 -0.00000 -0.00000 0.00000 -0.00000 2.65388 R6 1.83695 0.00000 -0.00000 0.00000 -0.00000 1.83695 R7 2.54841 -0.00000 -0.00000 0.00000 -0.00000 2.54841 R8 2.53797 -0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 0.00000 0.00000 -0.00000 0.00000 2.72467 R10 2.49224 -0.00000 -0.00000 0.00000 0.00000 2.49224 R11 2.56254 0.00000 0.00000 -0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 0.00000 0.00000 -0.00000 0.00000 2.45905 R14 2.60084 -0.00000 -0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 -0.00000 -0.00000 0.00000 -0.00000 2.19069 R16 2.03591 0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 -0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 -0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05306 0.00000 0.00000 -0.00000 0.00000 2.05307 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 -0.00000 0.00000 2.94879 R22 2.86647 0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 -0.00000 -0.00000 0.00000 -0.00000 2.88948 R24 2.83372 0.00000 -0.00000 0.00000 -0.00000 2.83372 R25 2.05928 0.00000 0.00000 -0.00000 0.00000 2.05928 R26 2.05658 -0.00000 -0.00000 0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 -0.00000 0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 0.00000 2.05699 R29 2.58387 -0.00000 -0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 0.00000 0.00000 -0.00000 0.00000 2.03352 R31 2.77055 -0.00000 -0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 0.00000 0.00000 -0.00000 0.00000 2.69709 R33 2.64321 -0.00000 -0.00000 0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 -0.00000 -0.00000 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-0.00000 0.00534 D101 3.13375 0.00000 0.00000 -0.00000 0.00000 3.13375 D102 -0.01043 0.00000 0.00000 -0.00000 0.00000 -0.01043 D103 -0.00195 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D104 3.13706 0.00000 -0.00000 -0.00000 -0.00000 3.13706 D105 0.02911 0.00000 -0.00000 -0.00000 -0.00000 0.02911 D106 -3.13400 -0.00000 -0.00000 0.00000 -0.00000 -3.13400 D107 -3.11849 0.00000 0.00000 -0.00000 0.00000 -3.11849 D108 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D109 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D110 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D111 0.00276 -0.00000 -0.00000 0.00000 0.00000 0.00276 D112 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D113 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13831 D114 -0.00169 0.00000 0.00000 -0.00000 0.00000 -0.00169 D115 0.00455 -0.00000 -0.00000 0.00000 0.00000 0.00455 D116 3.14117 -0.00000 -0.00000 0.00000 0.00000 3.14117 D117 -0.00481 0.00000 0.00000 -0.00000 0.00000 -0.00481 D118 3.13356 -0.00000 -0.00000 -0.00000 -0.00000 3.13355 D119 -3.14136 0.00000 0.00000 -0.00000 0.00000 -3.14136 D120 -0.00300 -0.00000 -0.00000 0.00000 -0.00000 -0.00300 D121 3.12212 -0.00000 -0.00000 0.00000 -0.00000 3.12212 D122 0.00185 0.00000 -0.00000 -0.00000 -0.00000 0.00185 D123 -0.01631 -0.00000 -0.00000 0.00000 -0.00000 -0.01631 D124 -3.13658 0.00000 0.00000 -0.00000 -0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.118836D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901845 8.101459 6.704197 2 9 0 -1.704619 11.027365 3.033248 3 9 0 2.317927 9.179441 -0.077769 4 8 0 1.178727 8.316900 4.486450 5 7 0 1.080398 11.284859 4.982745 6 7 0 2.362992 11.070280 5.339838 7 7 0 2.165361 13.019819 4.214703 8 7 0 -0.479052 7.325829 6.511563 9 7 0 3.573588 4.012772 12.031499 10 6 0 2.969499 12.137813 4.858334 11 6 0 0.983818 12.443680 4.310771 12 6 0 0.046630 10.313045 5.239234 13 6 0 0.063801 9.133618 4.237090 14 6 0 -1.256565 8.316973 4.394169 15 6 0 -1.258392 7.086945 3.485867 16 6 0 -1.425893 7.893478 5.822667 17 6 0 -2.170087 7.374644 8.070924 18 6 0 -0.876434 7.028208 7.795199 19 6 0 2.818875 4.523989 11.315292 20 6 0 0.069648 6.386334 8.713030 21 6 0 -0.205994 6.278586 10.080088 22 6 0 0.689039 5.667146 10.935963 23 6 0 1.889059 5.153216 10.434089 24 6 0 2.177858 5.258776 9.070995 25 6 0 1.273028 5.869937 8.223219 26 6 0 0.190201 9.631056 2.809691 27 6 0 1.219918 9.176780 1.992226 28 6 0 1.314264 9.633880 0.690923 29 6 0 0.417210 10.536737 0.151828 30 6 0 -0.612052 11.000288 0.959354 31 6 0 -0.703507 10.541400 2.257955 32 1 0 4.029052 12.287946 4.982833 33 1 0 0.047239 12.817230 3.931589 34 1 0 1.001547 7.861356 5.326694 35 1 0 -2.084778 8.971397 4.123439 36 1 0 -2.727162 7.231270 8.980366 37 1 0 -1.121333 6.686778 10.484315 38 1 0 0.469753 5.590328 11.990849 39 1 0 3.104872 4.860957 8.684487 40 1 0 1.490017 5.946594 7.168355 41 1 0 1.939325 8.473075 2.378996 42 1 0 0.526715 10.869006 -0.869538 43 1 0 -1.338832 11.711827 0.596623 44 1 0 -0.907931 10.830789 5.206131 45 1 0 0.197134 9.919345 6.241631 46 1 0 -0.406015 6.452280 3.720471 47 1 0 -2.172331 6.512838 3.626474 48 1 0 -1.194032 7.384742 2.440861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844599 0.000000 3 F 8.625725 5.410557 0.000000 4 O 4.649289 4.215697 4.782661 0.000000 5 N 5.381049 3.409275 5.618992 3.010775 0.000000 6 N 6.196280 4.676287 5.738273 3.116386 1.348558 7 N 7.487618 4.510261 5.761692 4.812977 2.185662 8 N 2.551202 5.225137 7.394476 2.798489 4.521404 9 N 9.328919 12.571097 13.225185 9.010474 10.429965 10 C 7.360166 5.139203 5.791513 4.236100 2.076466 11 C 6.299345 3.296317 5.629776 4.135114 1.343035 12 C 3.966199 2.905770 5.891890 2.415145 1.441834 13 C 3.993373 2.857065 4.868387 1.404375 2.493453 14 C 2.844226 3.065793 5.789566 2.437040 3.823109 15 C 3.753375 3.991352 5.465171 2.907491 5.033196 16 C 1.731700 4.204735 7.105282 2.957839 4.299818 17 C 1.712212 6.239969 9.476327 4.995084 5.949142 18 C 2.538590 6.273382 8.764438 4.102711 5.464262 19 C 8.172339 11.460722 12.317712 7.981814 9.425117 20 C 3.975781 7.546331 9.493911 4.777146 6.239566 21 C 4.689042 8.628715 10.861271 6.112362 7.259509 22 C 6.060377 9.844513 11.674407 6.989793 8.194673 23 C 6.749591 10.109035 11.264705 6.774059 8.244278 24 C 6.283785 9.208943 9.954452 5.600754 7.364231 25 C 4.971587 7.899446 8.997280 4.467658 6.313412 26 C 5.202652 2.364317 3.615052 2.348555 2.872225 27 C 6.352002 3.614043 2.343183 2.638607 3.661512 28 C 7.502223 4.067178 1.343407 4.019804 4.604363 29 C 7.738233 3.611850 2.346847 4.929152 4.933282 30 C 6.830051 2.344243 3.602206 4.779945 4.374134 31 C 5.527664 1.356269 4.054578 3.668433 3.340589 32 H 8.278110 6.185866 6.180652 4.913243 3.114602 33 H 6.214737 2.660759 5.870646 4.673448 2.126149 34 H 4.146279 4.754665 5.716505 0.972072 3.441641 35 H 2.843362 2.357973 6.089108 3.348225 4.013583 36 H 2.443089 7.129105 10.549791 6.052260 6.849092 37 H 4.411444 8.642876 11.384178 6.627365 7.500483 38 H 6.754416 10.701769 12.725919 8.015787 9.050640 39 H 7.106549 9.648434 9.800292 5.768630 7.685565 40 H 4.913994 7.288281 7.977659 3.592752 5.782885 41 H 6.502491 4.497863 2.584180 2.245943 3.927263 42 H 8.762180 4.498407 2.586498 5.968666 5.893108 43 H 7.265000 2.557231 4.498852 5.744074 5.027230 44 H 3.697180 2.322665 6.407239 3.345404 2.051714 45 H 3.622478 3.890770 6.706716 2.571385 2.056594 46 H 4.225113 4.805211 5.411460 2.564164 5.211198 47 H 3.539532 4.577295 6.402703 3.901768 5.932277 48 H 4.648263 3.725631 4.679562 3.268538 5.181228 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844695 6.685059 0.000000 9 N 9.800626 12.008842 7.607229 0.000000 10 C 1.318834 1.356036 6.146614 10.855206 0.000000 11 C 2.201665 1.318032 5.759850 11.721636 2.082381 12 C 2.439070 3.586825 3.289167 9.913008 3.466703 13 C 3.202029 4.418100 2.955676 9.964661 4.225424 14 C 4.645017 5.818810 2.463787 10.009261 5.716107 15 C 5.693733 6.888562 3.133571 10.287195 6.728298 16 C 4.967982 6.462355 1.301272 8.865905 6.185773 17 C 6.454872 8.095342 2.300780 7.744555 7.708688 18 C 5.732453 7.613926 1.376304 6.844106 7.037360 19 C 8.875123 11.091645 6.465481 1.159261 9.984254 20 C 6.211054 8.284327 2.455643 5.378069 7.506486 21 C 7.213181 9.245014 3.729028 4.819456 8.466464 22 C 7.956921 10.070584 4.867338 3.501110 9.165566 23 C 7.822253 10.031976 5.070937 2.586498 9.002277 24 C 6.908646 9.155191 4.228779 3.502166 8.105206 25 C 6.045285 8.245319 2.849416 4.821269 7.313463 26 C 3.632359 4.166417 4.412009 11.316102 4.266763 27 C 4.012290 4.538966 5.170777 11.532292 4.476977 28 C 4.977498 4.960441 6.513289 12.857296 5.135834 29 C 5.566524 5.072345 7.180491 13.915870 5.588275 30 C 5.295700 4.731789 6.659307 13.745449 5.415119 31 C 4.379628 4.266360 5.336990 12.507545 4.775090 32 H 2.094259 2.144530 6.876237 10.879781 1.077355 33 H 3.224549 2.146541 6.090052 12.472456 3.140075 34 H 3.485814 5.403770 1.970502 8.147478 4.730780 35 H 5.066320 5.870411 3.315024 10.915241 6.009324 36 H 7.341737 8.952967 3.340348 7.705037 8.574220 37 H 7.604028 9.498305 4.074760 5.620175 8.837440 38 H 8.823274 10.887648 5.825356 3.481972 9.999553 39 H 7.091738 9.350330 4.862273 3.484480 8.222555 40 H 5.509784 7.694846 2.492167 5.633037 6.771725 41 H 3.961256 4.908542 4.923701 10.758063 4.542981 42 H 6.478332 5.758530 8.249020 14.924079 6.354965 43 H 6.050882 5.203913 7.413684 14.634333 6.074978 44 H 3.282404 3.901270 3.764683 10.637434 4.106548 45 H 2.613202 4.194675 2.693773 8.933678 3.810659 46 H 5.622782 7.070277 2.925511 9.532136 6.709256 47 H 6.653950 7.842346 3.442657 10.483814 7.719860 48 H 5.885549 6.796038 4.133435 11.228567 6.765416 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436330 1.547783 0.000000 14 C 4.696380 2.529180 1.560433 0.000000 15 C 5.865371 3.896806 2.549785 1.529047 0.000000 16 C 5.366272 2.891889 2.504235 1.499542 2.477738 17 C 7.055565 4.643975 4.773105 3.903977 4.683664 18 C 6.702918 4.263233 4.239921 3.656831 4.326625 19 C 10.730902 8.838382 8.884822 8.882448 9.191993 20 C 7.543675 5.242790 5.251823 4.913122 5.438545 21 C 8.526960 6.306706 6.508811 6.130937 6.726421 22 C 9.481639 7.379010 7.568504 7.321340 7.830213 23 C 9.563752 7.550158 7.588014 7.508990 7.869151 24 C 8.701053 6.691051 6.546012 6.559003 6.807618 25 C 7.655390 5.490849 5.291793 5.200812 5.507422 26 C 3.285410 2.527528 1.516868 2.516052 3.004686 27 C 4.012982 3.634661 2.525448 3.555499 3.569370 28 C 4.594286 4.770250 3.793312 4.696534 4.573527 29 C 4.610236 5.105788 4.333937 5.072114 5.081784 30 C 3.982735 4.384466 3.832074 4.406080 4.702689 31 C 3.267995 3.082674 2.547075 3.133267 3.707955 32 H 3.122399 4.452602 5.121438 6.637236 7.566266 33 H 1.077265 2.825045 3.696296 4.708100 5.894023 34 H 4.693624 2.632545 1.919702 2.485207 3.015904 35 H 4.637685 2.754617 2.157690 1.089726 2.154199 36 H 7.921219 5.584561 5.822978 4.937064 5.689256 37 H 8.699783 6.482656 6.813178 6.306005 7.011219 38 H 10.306129 8.250296 8.534663 8.253745 8.806875 39 H 9.006994 7.137778 6.876269 7.026592 7.142740 40 H 7.115768 4.987060 4.558895 4.567112 4.734434 41 H 4.517792 3.892138 2.721474 3.781402 3.656763 42 H 5.433612 6.152777 5.413272 6.115519 6.038224 43 H 4.441307 5.042810 4.676274 5.094424 5.453782 44 H 2.642310 1.086435 2.182588 2.664601 4.135033 45 H 3.274044 1.087406 2.157157 2.844987 4.211327 46 H 6.178751 4.173372 2.770776 2.157402 1.088295 47 H 6.753105 4.686828 3.498804 2.163998 1.088418 48 H 5.816567 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598629 5.684846 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713986 3.015916 2.496426 3.708662 1.398727 22 C 5.964502 4.393017 3.763986 2.446815 2.417086 23 C 6.305803 5.195763 4.257615 1.427237 2.791573 24 C 5.520898 4.937780 3.753298 2.446974 2.417452 25 C 4.140234 3.760636 2.478907 3.709735 1.398107 26 C 3.835226 6.192167 5.724318 10.263397 6.737371 27 C 4.829023 7.189605 6.533418 10.541570 7.367423 28 C 6.072253 8.468132 7.877780 11.884951 8.743559 29 C 6.522444 8.910950 8.509078 12.905196 9.520548 30 C 5.828072 8.133093 7.910506 12.686969 9.048358 31 C 4.498945 6.780105 6.559992 11.430301 7.715591 32 H 7.055006 8.491536 7.722567 10.091759 8.026224 33 H 5.476279 7.188350 7.020928 11.444601 8.013682 34 H 2.477798 4.222197 3.211614 7.092532 3.809383 35 H 2.117408 4.259054 4.326419 9.774866 5.691085 36 H 3.478919 1.076091 2.207045 6.598468 2.933860 37 H 4.824919 2.719835 2.721745 4.570932 2.155494 38 H 6.851601 5.051569 4.634997 2.666802 3.396735 39 H 6.157436 5.875396 4.619372 2.667672 3.397083 40 H 3.755498 4.031169 2.676362 4.581131 2.144024 41 H 4.849690 7.105763 6.273069 9.809500 6.926050 42 H 7.579714 9.970716 9.581139 13.927790 10.589092 43 H 6.472937 8.681435 8.600558 13.558813 9.809218 44 H 3.045685 4.663155 4.600422 9.538693 5.745188 45 H 2.629426 3.927537 3.453229 7.856553 4.313494 46 H 2.745256 4.784261 4.142028 8.473460 5.015600 47 H 2.699371 4.527235 4.395819 9.380063 5.560174 48 H 3.427709 5.714053 5.375586 10.151003 6.475632 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015903 9.055259 9.003811 7.891232 6.680181 27 C 8.708977 9.622360 9.375600 8.147232 7.054312 28 C 10.085911 11.003941 10.739460 9.492783 8.420478 29 C 10.820841 11.835725 11.699296 10.512293 9.362628 30 C 10.278480 11.387185 11.411153 10.322175 9.090532 31 C 8.922156 10.050143 10.129319 9.089880 7.830303 32 H 8.945950 9.509492 9.230391 8.339618 7.699780 33 H 8.978977 10.029799 10.218215 9.385269 8.257453 34 H 5.153452 6.031262 5.848690 4.709238 3.525523 35 H 6.801671 8.063660 8.378197 7.512119 6.140205 36 H 2.910891 4.235714 5.266983 5.287548 4.292787 37 H 1.080678 2.126283 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290054 9.091652 8.712549 7.427750 6.432358 42 H 11.895509 12.901766 12.739632 11.533220 10.403169 43 H 10.988154 12.147114 12.256034 11.217128 9.955625 44 H 6.706021 7.876833 8.209112 7.450275 6.202375 45 H 5.305788 6.352946 6.569269 5.800817 4.634862 46 H 6.365132 7.340225 7.213015 6.060442 4.840769 47 H 6.750592 7.895015 8.042828 7.080934 5.780475 48 H 7.781876 8.869208 8.853070 7.736153 6.466582 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398479 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380328 32 H 5.149601 5.149206 5.730152 6.280983 6.275851 33 H 3.380946 4.288261 4.716035 4.429912 3.545437 34 H 3.182047 3.591199 4.972927 5.854772 5.615181 35 H 2.708617 3.937673 4.875913 4.948124 4.036924 36 H 7.235137 8.258242 9.529980 9.937619 9.111302 37 H 8.323986 9.154078 10.513233 11.133265 10.468554 38 H 10.034903 10.648843 12.031285 12.830906 12.334174 39 H 8.109401 8.183260 9.480724 10.594540 10.544411 40 H 5.853437 6.107321 7.455473 8.452927 8.277090 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371301 2.159251 1.079847 44 H 2.896235 4.194362 5.172798 5.233397 4.260445 45 H 3.444034 4.433389 5.669200 6.124974 5.452126 46 H 3.360002 3.612949 4.718061 5.485956 5.324529 47 H 3.996496 4.612452 5.524012 5.913600 5.448414 48 H 2.664220 3.039709 3.796373 4.215549 3.950410 31 32 33 34 35 31 C 0.000000 32 H 5.733455 0.000000 33 H 2.923025 4.152120 0.000000 34 H 4.416674 5.373893 5.236192 0.000000 35 H 2.802293 7.008350 4.401446 3.493625 0.000000 36 H 7.761633 9.337916 8.024363 5.258288 5.199081 37 H 9.094267 9.389667 9.049101 5.699763 6.827039 38 H 10.982663 10.326615 10.833204 7.060547 8.936073 39 H 9.384642 8.349642 9.759172 4.970024 8.039362 40 H 7.073600 7.171886 7.730712 2.701228 5.585705 41 H 3.358152 5.069533 4.986203 3.153181 4.414160 42 H 3.376682 6.966349 5.203489 6.903964 5.945640 43 H 2.129215 6.955928 3.776917 6.532769 4.528225 44 H 2.969390 5.152375 2.546125 3.532446 2.452454 45 H 4.131318 4.677440 3.708976 2.391549 3.254606 46 H 4.352972 7.437633 6.384560 2.558648 3.053945 47 H 4.501067 8.581885 6.690661 3.844835 2.509812 48 H 3.199775 7.601556 5.768445 3.657289 2.478300 36 37 38 39 40 36 H 0.000000 37 H 2.266500 0.000000 38 H 4.687853 2.450184 0.000000 39 H 6.302265 4.943056 4.290438 0.000000 40 H 4.766380 4.285162 4.942096 2.466784 0.000000 41 H 8.179014 8.846168 10.141873 7.359695 5.433502 42 H 10.992791 12.211350 13.901699 11.576828 9.474482 43 H 9.606768 11.093461 13.060326 11.493236 9.188468 44 H 5.523675 6.713985 8.682905 7.990021 5.784102 45 H 4.824719 5.494380 7.201959 6.325328 4.279382 46 H 5.801813 6.805604 8.361165 6.284909 3.967184 47 H 5.430299 6.940089 8.820114 7.494070 5.126241 48 H 6.718569 8.074008 9.858518 7.989552 5.623308 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653856 6.242870 4.712692 0.000000 45 H 4.477374 7.181867 6.118684 1.767529 0.000000 46 H 3.373988 6.437829 6.188006 4.650855 4.329039 47 H 4.722759 6.817270 6.074883 4.768514 4.904865 48 H 3.317563 5.104881 4.705937 4.427620 4.775501 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390044 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4046358341 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3647906813 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000041 -0.000001 -0.000004 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. B after Tr= 0.000053 -0.000005 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= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2801. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3190 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2801. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2548 485. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000007 0.000004369 0.000001535 2 9 0.000002409 0.000003534 0.000001611 3 9 -0.000001755 -0.000001434 -0.000000802 4 8 -0.000000703 -0.000000919 -0.000000410 5 7 0.000003709 -0.000000874 0.000000460 6 7 0.000003611 -0.000002907 -0.000000260 7 7 0.000005876 -0.000002334 0.000000198 8 7 -0.000001237 0.000000840 0.000000005 9 7 -0.000003237 -0.000006323 -0.000002705 10 6 0.000004776 -0.000003534 -0.000000334 11 6 0.000005070 -0.000000752 0.000000577 12 6 0.000002544 0.000000474 0.000000597 13 6 0.000000106 0.000000746 0.000000259 14 6 -0.000000723 0.000002587 0.000000719 15 6 -0.000003026 0.000002764 0.000000414 16 6 -0.000000713 0.000002383 0.000000724 17 6 -0.000000364 0.000002935 0.000000911 18 6 -0.000001031 0.000001134 0.000000251 19 6 -0.000002888 -0.000005018 -0.000002277 20 6 -0.000001489 -0.000000437 -0.000000389 21 6 -0.000000995 -0.000000432 -0.000000323 22 6 -0.000001434 -0.000001902 -0.000000885 23 6 -0.000002370 -0.000003522 -0.000001563 24 6 -0.000002904 -0.000003564 -0.000001755 25 6 -0.000002394 -0.000002003 -0.000001155 26 6 0.000000315 0.000000852 0.000000311 27 6 -0.000000754 -0.000000408 -0.000000272 28 6 -0.000000750 -0.000000164 -0.000000235 29 6 0.000000307 0.000001223 0.000000492 30 6 0.000001309 0.000002519 0.000001129 31 6 0.000001288 0.000002339 0.000000956 32 1 0.000005152 -0.000005195 -0.000000840 33 1 0.000005393 0.000000851 0.000001229 34 1 -0.000001053 -0.000000938 -0.000000510 35 1 0.000000001 0.000003766 0.000001295 36 1 -0.000000119 0.000003494 0.000001171 37 1 -0.000000180 0.000000789 0.000000236 38 1 -0.000001018 -0.000001861 -0.000000809 39 1 -0.000003666 -0.000004776 -0.000002281 40 1 -0.000002858 -0.000002089 -0.000001207 41 1 -0.000001592 -0.000001503 -0.000000800 42 1 0.000000276 0.000001337 0.000000490 43 1 0.000002196 0.000003631 0.000001625 44 1 0.000003230 0.000001852 0.000001232 45 1 0.000002361 -0.000000052 0.000000395 46 1 -0.000003810 0.000001501 -0.000000169 47 1 -0.000003769 0.000004068 0.000000713 48 1 -0.000003091 0.000002955 0.000000445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006323 RMS 0.000002236 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 0.000000028 Search for a local minimum. Step number 250 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 250 DE= -1.27D-11 DEPred=-3.12D-11 R= 4.08D-01 Trust test= 4.08D-01 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-2.38406558D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052723D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002661 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 -0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65389 R6 1.83695 0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 -0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05306 R20 2.05490 -0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 -0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 -0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 -0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 -0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 -0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 -0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 -0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85595 -0.00000 0.00000 -0.00000 -0.00000 1.85595 A3 1.91577 0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12652 -0.00000 0.00000 -0.00000 -0.00000 2.12652 A5 2.23828 0.00000 0.00000 0.00000 0.00000 2.23828 A6 1.78433 -0.00000 0.00000 -0.00000 -0.00000 1.78433 A7 1.78512 -0.00000 0.00000 -0.00000 -0.00000 1.78512 A8 1.95843 0.00000 0.00000 0.00000 0.00000 1.95843 A9 2.01205 0.00000 0.00000 0.00000 0.00000 2.01205 A10 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12103 A11 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A12 1.92748 -0.00000 0.00000 0.00000 0.00000 1.92748 A13 2.13866 0.00000 0.00000 0.00000 0.00000 2.13866 A14 2.21698 -0.00000 0.00000 -0.00000 -0.00000 2.21698 A15 1.97194 -0.00000 0.00000 -0.00000 -0.00000 1.97194 A16 1.87898 0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.88470 -0.00000 0.00000 -0.00000 -0.00000 1.88470 A18 1.93174 -0.00000 0.00000 0.00000 0.00000 1.93174 A19 1.89592 0.00000 0.00000 -0.00000 -0.00000 1.89592 A20 1.89888 -0.00000 0.00000 0.00000 0.00000 1.89888 A21 1.91452 -0.00000 0.00000 -0.00000 -0.00000 1.91452 A22 1.92787 -0.00000 0.00000 0.00000 0.00000 1.92787 A23 1.86674 0.00000 0.00000 -0.00000 -0.00000 1.86674 A24 1.90099 0.00000 0.00000 0.00000 0.00000 1.90099 A25 1.93940 0.00000 0.00000 0.00000 0.00000 1.93940 A26 1.91438 -0.00000 0.00000 -0.00000 -0.00000 1.91438 A27 1.94144 -0.00000 0.00000 0.00000 0.00000 1.94144 A28 1.91691 0.00000 0.00000 0.00000 0.00000 1.91691 A29 1.87947 -0.00000 0.00000 -0.00000 -0.00000 1.87947 A30 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A31 1.91199 0.00000 0.00000 0.00000 0.00000 1.91199 A32 1.89700 0.00000 0.00000 0.00000 0.00000 1.89700 A33 1.91786 0.00000 0.00000 -0.00000 -0.00000 1.91786 A34 1.92685 -0.00000 0.00000 -0.00000 -0.00000 1.92685 A35 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A36 1.89886 0.00000 0.00000 0.00000 0.00000 1.89886 A37 1.89673 -0.00000 0.00000 -0.00000 -0.00000 1.89673 A38 1.89439 0.00000 0.00000 0.00000 0.00000 1.89439 A39 1.98566 -0.00000 0.00000 -0.00000 -0.00000 1.98566 A40 2.14989 0.00000 0.00000 0.00000 0.00000 2.14989 A41 2.14761 -0.00000 0.00000 -0.00000 -0.00000 2.14761 A42 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A43 2.10589 0.00000 0.00000 -0.00000 -0.00000 2.10588 A44 2.24779 -0.00000 0.00000 0.00000 0.00000 2.24780 A45 1.98937 -0.00000 0.00000 -0.00000 -0.00000 1.98937 A46 2.08545 0.00000 0.00000 -0.00000 -0.00000 2.08545 A47 2.20833 -0.00000 0.00000 0.00000 0.00000 2.20833 A48 2.11579 -0.00000 0.00000 0.00000 0.00000 2.11579 A49 2.09186 0.00000 0.00000 0.00000 0.00000 2.09186 A50 2.07553 -0.00000 0.00000 -0.00000 -0.00000 2.07553 A51 2.10838 0.00000 0.00000 0.00000 0.00000 2.10838 A52 2.09833 -0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07639 -0.00000 0.00000 -0.00000 -0.00000 2.07639 A54 2.09019 -0.00000 0.00000 0.00000 0.00000 2.09019 A55 2.10031 -0.00000 0.00000 -0.00000 -0.00000 2.10031 A56 2.09266 0.00000 0.00000 0.00000 0.00000 2.09266 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09549 -0.00000 0.00000 0.00000 0.00000 2.09549 A59 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A60 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A61 2.09272 -0.00000 0.00000 0.00000 0.00000 2.09272 A62 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A63 2.10810 -0.00000 0.00000 0.00000 0.00000 2.10810 A64 2.08179 0.00000 0.00000 0.00000 0.00000 2.08179 A65 2.09327 0.00000 0.00000 -0.00000 -0.00000 2.09327 A66 2.10319 0.00000 0.00000 -0.00000 -0.00000 2.10319 A67 2.13501 0.00000 0.00000 0.00000 0.00000 2.13501 A68 2.04497 -0.00000 0.00000 -0.00000 -0.00000 2.04497 A69 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A70 2.09013 -0.00000 0.00000 -0.00000 -0.00000 2.09013 A71 2.10361 0.00000 0.00000 0.00000 0.00000 2.10361 A72 2.06888 -0.00000 0.00000 -0.00000 -0.00000 2.06888 A73 2.07449 0.00000 0.00000 0.00000 0.00000 2.07449 A74 2.13982 0.00000 0.00000 0.00000 0.00000 2.13982 A75 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 A76 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A77 2.12099 0.00000 0.00000 0.00000 0.00000 2.12099 A78 2.07770 -0.00000 0.00000 -0.00000 -0.00000 2.07770 A79 2.12204 -0.00000 0.00000 0.00000 0.00000 2.12204 A80 2.08344 0.00000 0.00000 0.00000 0.00000 2.08344 A81 2.07417 0.00000 0.00000 -0.00000 -0.00000 2.07417 A82 2.05734 -0.00000 0.00000 -0.00000 -0.00000 2.05734 A83 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A84 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D2 3.13328 -0.00000 0.00000 -0.00000 -0.00000 3.13328 D3 0.00539 0.00000 0.00000 0.00000 0.00000 0.00539 D4 -3.11981 -0.00000 0.00000 -0.00000 -0.00000 -3.11981 D5 1.23305 0.00000 0.00000 0.00001 0.00001 1.23306 D6 -0.86260 0.00000 0.00000 0.00001 0.00001 -0.86259 D7 -2.94506 0.00000 0.00000 0.00001 0.00001 -2.94505 D8 0.00640 0.00000 0.00000 0.00000 0.00000 0.00640 D9 3.07635 -0.00000 0.00000 -0.00000 -0.00000 3.07635 D10 -0.00823 0.00000 0.00000 -0.00000 -0.00000 -0.00823 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-3.14136 D120 -0.00300 -0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12212 0.00000 0.00000 0.00000 0.00000 3.12212 D122 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D123 -0.01631 0.00000 0.00000 -0.00000 -0.00000 -0.01631 D124 -3.13658 0.00000 0.00000 0.00000 0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.005010D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901838 8.101484 6.704210 2 9 0 -1.704631 11.027364 3.033235 3 9 0 2.317918 9.179428 -0.077771 4 8 0 1.178725 8.316918 4.486455 5 7 0 1.080398 11.284865 4.982750 6 7 0 2.362980 11.070290 5.339892 7 7 0 2.165394 13.019798 4.214694 8 7 0 -0.479054 7.325832 6.511564 9 7 0 3.573592 4.012757 12.031485 10 6 0 2.969506 12.137807 4.858377 11 6 0 0.983845 12.443666 4.310738 12 6 0 0.046619 10.313059 5.239229 13 6 0 0.063795 9.133629 4.237090 14 6 0 -1.256567 8.316978 4.394173 15 6 0 -1.258388 7.086946 3.485876 16 6 0 -1.425893 7.893488 5.822672 17 6 0 -2.170081 7.374665 8.070934 18 6 0 -0.876431 7.028217 7.795203 19 6 0 2.818879 4.523977 11.315281 20 6 0 0.069650 6.386336 8.713030 21 6 0 -0.206004 6.278555 10.080083 22 6 0 0.689029 5.667110 10.935955 23 6 0 1.889062 5.153209 10.434082 24 6 0 2.177873 5.258801 9.070993 25 6 0 1.273042 5.869966 8.223221 26 6 0 0.190193 9.631059 2.809688 27 6 0 1.219911 9.176780 1.992225 28 6 0 1.314255 9.633871 0.690919 29 6 0 0.417199 10.536722 0.151818 30 6 0 -0.612065 11.000276 0.959341 31 6 0 -0.703518 10.541396 2.257945 32 1 0 4.029056 12.287940 4.982909 33 1 0 0.047280 12.817210 3.931516 34 1 0 1.001542 7.861371 5.326697 35 1 0 -2.084783 8.971397 4.123439 36 1 0 -2.727152 7.231300 8.980379 37 1 0 -1.121354 6.686722 10.484310 38 1 0 0.469733 5.590267 11.990836 39 1 0 3.104897 4.861005 8.684486 40 1 0 1.490041 5.946648 7.168360 41 1 0 1.939320 8.473079 2.379000 42 1 0 0.526702 10.868984 -0.869551 43 1 0 -1.338847 11.711810 0.596606 44 1 0 -0.907938 10.830810 5.206114 45 1 0 0.197110 9.919362 6.241629 46 1 0 -0.406009 6.452285 3.720485 47 1 0 -2.172325 6.512837 3.626484 48 1 0 -1.194027 7.384738 2.440868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844598 0.000000 3 F 8.625722 5.410557 0.000000 4 O 4.649285 4.215698 4.782661 0.000000 5 N 5.381035 3.409296 5.619003 3.010762 0.000000 6 N 6.196247 4.676320 5.738333 3.116388 1.348558 7 N 7.487612 4.510291 5.761680 4.812946 2.185662 8 N 2.551202 5.225146 7.394472 2.798491 4.521405 9 N 9.328920 12.571112 13.225176 9.010475 10.429968 10 C 7.360142 5.139240 5.791557 4.236086 2.076466 11 C 6.299348 3.296336 5.629743 4.135082 1.343035 12 C 3.966186 2.905773 5.891893 2.415143 1.441834 13 C 3.993368 2.857066 4.868387 1.404376 2.493452 14 C 2.844227 3.065796 5.789563 2.437040 3.823111 15 C 3.753384 3.991354 5.465165 2.907492 5.033197 16 C 1.731700 4.204739 7.105280 2.957838 4.299814 17 C 1.712212 6.239973 9.476323 4.995081 5.949130 18 C 2.538591 6.273391 8.764434 4.102710 5.464259 19 C 8.172340 11.460736 12.317704 7.981815 9.425119 20 C 3.975781 7.546342 9.493906 4.777147 6.239566 21 C 4.689042 8.628739 10.861273 6.112371 7.259530 22 C 6.060377 9.844536 11.674408 6.989801 8.194692 23 C 6.749593 10.109048 11.264697 6.774060 8.244280 24 C 6.283787 9.208945 9.954437 5.600747 7.364213 25 C 4.971589 7.899445 8.997265 4.467649 6.313390 26 C 5.202649 2.364317 3.615052 2.348555 2.872235 27 C 6.351999 3.614043 2.343183 2.638607 3.661520 28 C 7.502221 4.067178 1.343407 4.019804 4.604376 29 C 7.738232 3.611849 2.346847 4.929152 4.933301 30 C 6.830050 2.344242 3.602206 4.779945 4.374156 31 C 5.527663 1.356269 4.054578 3.668434 3.340608 32 H 8.278079 6.185907 6.180721 4.913234 3.114602 33 H 6.214757 2.660761 5.870574 4.673410 2.126149 34 H 4.146272 4.754666 5.716502 0.972072 3.441632 35 H 2.843362 2.357977 6.089106 3.348225 4.013591 36 H 2.443089 7.129107 10.549787 6.052255 6.849077 37 H 4.411444 8.642911 11.384188 6.627380 7.500519 38 H 6.754416 10.701799 12.725924 8.015799 9.050670 39 H 7.106551 9.648429 9.800269 5.768616 7.685533 40 H 4.913997 7.288269 7.977635 3.592730 5.782842 41 H 6.502487 4.497862 2.584180 2.245943 3.927263 42 H 8.762180 4.498407 2.586498 5.968666 5.893128 43 H 7.265000 2.557230 4.498852 5.744075 5.027255 44 H 3.697181 2.322661 6.407234 3.345404 2.051715 45 H 3.622449 3.890768 6.706724 2.571387 2.056592 46 H 4.225120 4.805213 5.411454 2.564166 5.211194 47 H 3.539546 4.577296 6.402695 3.901769 5.932277 48 H 4.648272 3.725633 4.679553 3.268538 5.181232 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844681 6.685055 0.000000 9 N 9.800601 12.008831 7.607229 0.000000 10 C 1.318834 1.356036 6.146601 10.855175 0.000000 11 C 2.201665 1.318032 5.759855 11.721644 2.082380 12 C 2.439069 3.586825 3.289178 9.913026 3.466702 13 C 3.202043 4.418090 2.955681 9.964668 4.225428 14 C 4.645022 5.818809 2.463786 10.009260 5.716110 15 C 5.693743 6.888555 3.133563 10.287181 6.728302 16 C 4.967968 6.462352 1.301272 8.865905 6.185762 17 C 6.454833 8.095335 2.300780 7.744557 7.708657 18 C 5.732425 7.613921 1.376304 6.844106 7.037336 19 C 8.875096 11.091634 6.465481 1.159261 9.984223 20 C 6.211026 8.284321 2.455643 5.378069 7.506459 21 C 7.213169 9.245035 3.729031 4.819456 8.466458 22 C 7.956907 10.070601 4.867341 3.501111 9.165557 23 C 7.822226 10.031967 5.070938 2.586497 9.002247 24 C 6.908602 9.155155 4.228777 3.502166 8.105155 25 C 6.045239 8.245282 2.849413 4.821269 7.313412 26 C 3.632399 4.166414 4.412012 11.316106 4.266790 27 C 4.012339 4.538953 5.170776 11.532289 4.477008 28 C 4.977557 4.960436 6.513287 12.857292 5.135880 29 C 5.566586 5.072358 7.180492 13.915870 5.588332 30 C 5.295755 4.731814 6.659310 13.745455 5.415175 31 C 4.379674 4.266380 5.336995 12.507554 4.775132 32 H 2.094258 2.144530 6.876217 10.879730 1.077355 33 H 3.224550 2.146541 6.090067 12.472481 3.140075 34 H 3.485807 5.403746 1.970501 8.147481 4.730763 35 H 5.066330 5.870423 3.315025 10.915242 6.009336 36 H 7.341691 8.952958 3.340348 7.705040 8.574184 37 H 7.604031 9.498349 4.074767 5.620174 8.837454 38 H 8.823270 10.887681 5.825359 3.481972 9.999556 39 H 7.091683 9.350273 4.862270 3.484480 8.222487 40 H 5.509721 7.694784 2.492161 5.633037 6.771653 41 H 3.961297 4.908516 4.923697 10.758057 4.542998 42 H 6.478397 5.758546 8.249020 14.924078 6.355027 43 H 6.050937 5.203950 7.413689 14.634341 6.075038 44 H 3.282400 3.901275 3.764706 10.637464 4.106548 45 H 2.613190 4.194677 2.693781 8.933703 3.810652 46 H 5.622789 7.070260 2.925499 9.532117 6.709253 47 H 6.653957 7.842343 3.442647 10.483797 7.719863 48 H 5.885570 6.796033 4.133428 11.228552 6.765429 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436314 1.547783 0.000000 14 C 4.696377 2.529180 1.560432 0.000000 15 C 5.865360 3.896806 2.549785 1.529047 0.000000 16 C 5.366275 2.891890 2.504235 1.499542 2.477738 17 C 7.055571 4.643972 4.773103 3.903977 4.683665 18 C 6.702926 4.263240 4.239924 3.656832 4.326620 19 C 10.730910 8.838400 8.884828 8.882447 9.191980 20 C 7.543684 5.242803 5.251828 4.913121 5.438536 21 C 8.526997 6.306736 6.508826 6.130941 6.726409 22 C 9.481672 7.379039 7.568517 7.321342 7.830200 23 C 9.563760 7.550175 7.588020 7.508989 7.869139 24 C 8.701035 6.691053 6.546009 6.558999 6.807609 25 C 7.655369 5.490847 5.291788 5.200808 5.507414 26 C 3.285391 2.527530 1.516868 2.516051 3.004684 27 C 4.012951 3.634664 2.525448 3.555497 3.569365 28 C 4.594258 4.770254 3.793313 4.696532 4.573522 29 C 4.610222 5.105792 4.333938 5.072113 5.081780 30 C 3.982734 4.384470 3.832075 4.406080 4.702687 31 C 3.267994 3.082677 2.547076 3.133268 3.707954 32 H 3.122398 4.452601 5.121446 6.637240 7.566274 33 H 1.077265 2.825046 3.696271 4.708095 5.894005 34 H 4.693603 2.632547 1.919702 2.485203 3.015898 35 H 4.637694 2.754617 2.157689 1.089726 2.154199 36 H 7.921225 5.584555 5.822974 4.937064 5.689259 37 H 8.699842 6.482697 6.813200 6.306013 7.011208 38 H 10.306178 8.250333 8.534681 8.253749 8.806861 39 H 9.006957 7.137770 6.876260 7.026586 7.142731 40 H 7.115720 4.987039 4.558879 4.567104 4.734430 41 H 4.517754 3.892140 2.721474 3.781399 3.656757 42 H 5.433599 6.152782 5.413272 6.115518 6.038220 43 H 4.441317 5.042814 4.676275 5.094425 5.453781 44 H 2.642318 1.086435 2.182589 2.664609 4.135039 45 H 3.274050 1.087406 2.157156 2.844978 4.211321 46 H 6.178733 4.173372 2.770777 2.157402 1.088295 47 H 6.753099 4.686828 3.498804 2.163998 1.088418 48 H 5.816554 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598631 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713988 3.015914 2.496426 3.708662 1.398727 22 C 5.964504 4.393017 3.763987 2.446815 2.417087 23 C 6.305803 5.195765 4.257615 1.427237 2.791573 24 C 5.520896 4.937783 3.753298 2.446974 2.417453 25 C 4.140233 3.760639 2.478907 3.709735 1.398107 26 C 3.835227 6.192166 5.724320 10.263401 6.737374 27 C 4.829022 7.189602 6.533417 10.541568 7.367422 28 C 6.072251 8.468130 7.877778 11.884948 8.743557 29 C 6.522443 8.910950 8.509079 12.905196 9.520549 30 C 5.828074 8.133095 7.910509 12.686974 9.048363 31 C 4.498948 6.780106 6.559997 11.430309 7.715597 32 H 7.054990 8.491494 7.722531 10.091709 8.026184 33 H 5.476290 7.188377 7.020952 11.444626 8.013708 34 H 2.477794 4.222192 3.211612 7.092535 3.809383 35 H 2.117408 4.259055 4.326421 9.774868 5.691087 36 H 3.478919 1.076091 2.207046 6.598471 2.933861 37 H 4.824925 2.719831 2.721746 4.570931 2.155494 38 H 6.851604 5.051567 4.634997 2.666802 3.396735 39 H 6.157434 5.875399 4.619373 2.667672 3.397083 40 H 3.755494 4.031174 2.676362 4.581130 2.144025 41 H 4.849687 7.105758 6.273065 9.809493 6.926045 42 H 7.579713 9.970715 9.581139 13.927789 10.589093 43 H 6.472939 8.681438 8.600563 13.558821 9.809224 44 H 3.045699 4.663168 4.600444 9.538722 5.745214 45 H 2.629416 3.927522 3.453231 7.856577 4.313506 46 H 2.745254 4.784260 4.142019 8.473441 5.015587 47 H 2.699370 4.527239 4.395814 9.380047 5.560163 48 H 3.427709 5.714055 5.375582 10.150989 6.475624 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782291 2.404398 1.382375 0.000000 26 C 8.015916 9.055271 9.003815 7.891227 6.680174 27 C 8.708984 9.622366 9.375598 8.147221 7.054300 28 C 10.085918 11.003947 10.739458 9.492772 8.420466 29 C 10.820852 11.835735 11.699297 10.512284 9.362619 30 C 10.278496 11.387200 11.411159 10.322170 9.090526 31 C 8.922174 10.050159 10.129326 9.089877 7.830298 32 H 8.945928 9.509465 9.230344 8.339551 7.699716 33 H 8.979034 10.029852 10.218240 9.385265 8.257447 34 H 5.153460 6.031269 5.848693 4.709233 3.525515 35 H 6.801678 8.063666 8.378199 7.512117 6.140202 36 H 2.910887 4.235712 5.266986 5.287554 4.292793 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150517 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290057 9.091653 8.712543 7.427736 6.432344 42 H 11.895519 12.901775 12.739632 11.533210 10.403158 43 H 10.988173 12.147132 12.256043 11.217125 9.955620 44 H 6.706065 7.876875 8.209142 7.450289 6.202385 45 H 5.305818 6.352977 6.569290 5.800823 4.634861 46 H 6.365114 7.340205 7.212998 6.060428 4.840758 47 H 6.750574 7.894996 8.042813 7.080926 5.780470 48 H 7.781866 8.869196 8.853058 7.736141 6.466573 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385749 1.380328 32 H 5.149638 5.149252 5.730219 6.281060 6.275921 33 H 3.380900 4.288199 4.715967 4.429852 3.545393 34 H 3.182047 3.591197 4.972925 5.854771 5.615181 35 H 2.708618 3.937672 4.875912 4.948124 4.036925 36 H 7.235134 8.258238 9.529977 9.937618 9.111302 37 H 8.324008 9.154094 10.513248 11.133286 10.468580 38 H 10.034921 10.648854 12.031296 12.830922 12.334196 39 H 8.109388 8.183242 9.480705 10.594523 10.544398 40 H 5.853419 6.107299 7.455451 8.452907 8.277072 41 H 2.141461 1.078118 2.141906 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400768 3.862819 3.371302 2.159251 1.079847 44 H 2.896231 4.194358 5.172793 5.233392 4.260439 45 H 3.444036 4.433395 5.669206 6.124980 5.452129 46 H 3.360002 3.612945 4.718057 5.485953 5.324528 47 H 3.996494 4.612447 5.524005 5.913594 5.448411 48 H 2.664217 3.039703 3.796366 4.215543 3.950407 31 32 33 34 35 31 C 0.000000 32 H 5.733507 0.000000 33 H 2.922990 4.152119 0.000000 34 H 4.416674 5.373876 5.236172 0.000000 35 H 2.802295 7.008364 4.401455 3.493621 0.000000 36 H 7.761633 9.337865 8.024393 5.258283 5.199081 37 H 9.094294 9.389663 9.049182 5.699777 6.827051 38 H 10.982686 10.326600 10.833274 7.060558 8.936081 39 H 9.384631 8.349557 9.759147 4.970014 8.039356 40 H 7.073584 7.171804 7.730676 2.701207 5.585698 41 H 3.358152 5.069566 4.986140 3.153179 4.414158 42 H 3.376682 6.966434 5.203429 6.903963 5.945640 43 H 2.129215 6.956002 3.776888 6.532769 4.528226 44 H 2.969386 5.152374 2.546140 3.532453 2.452461 45 H 4.131319 4.677430 3.708989 2.391556 3.254596 46 H 4.352972 7.437633 6.384535 2.558641 3.053945 47 H 4.501065 8.581890 6.690652 3.844828 2.509811 48 H 3.199774 7.601576 5.768417 3.657282 2.478302 36 37 38 39 40 36 H 0.000000 37 H 2.266487 0.000000 38 H 4.687848 2.450182 0.000000 39 H 6.302273 4.943056 4.290438 0.000000 40 H 4.766388 4.285163 4.942096 2.466783 0.000000 41 H 8.179008 8.846177 10.141878 7.359675 5.433478 42 H 10.992789 12.211370 13.901714 11.576810 9.474462 43 H 9.606769 11.093490 13.060350 11.493224 9.188452 44 H 5.523684 6.714042 8.682956 7.990024 5.784095 45 H 4.824700 5.494420 7.201998 6.325326 4.279364 46 H 5.801814 6.805587 8.361143 6.284898 3.967180 47 H 5.430305 6.940069 8.820091 7.494065 5.126245 48 H 6.718572 8.074000 9.858505 7.989540 5.623301 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517984 0.000000 44 H 4.653853 6.242864 4.712686 0.000000 45 H 4.477380 7.181872 6.118686 1.767529 0.000000 46 H 3.373983 6.437826 6.188005 4.650861 4.329035 47 H 4.722753 6.817264 6.074880 4.768522 4.904857 48 H 3.317556 5.104875 4.705936 4.427623 4.775496 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390042 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4042618398 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3644166928 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000048 0.000003 0.000003 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3320. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3307 642. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3320. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 1366 31. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000041 0.000004265 0.000001352 2 9 0.000002403 0.000003573 0.000001667 3 9 -0.000001791 -0.000001405 -0.000000784 4 8 -0.000000923 -0.000000850 -0.000000479 5 7 0.000003984 -0.000000823 0.000000226 6 7 0.000003619 -0.000002903 -0.000000436 7 7 0.000005593 -0.000002275 0.000000175 8 7 -0.000001171 0.000000839 0.000000265 9 7 -0.000003271 -0.000006273 -0.000002754 10 6 0.000004978 -0.000003867 -0.000000188 11 6 0.000004994 -0.000000375 0.000000783 12 6 0.000002323 0.000000397 0.000000499 13 6 0.000000622 0.000000513 0.000000230 14 6 -0.000000952 0.000002468 0.000000827 15 6 -0.000002935 0.000002810 0.000000413 16 6 -0.000000815 0.000002495 0.000000629 17 6 -0.000000329 0.000002924 0.000000930 18 6 -0.000000939 0.000001122 0.000000128 19 6 -0.000002812 -0.000005128 -0.000002139 20 6 -0.000001440 -0.000000447 -0.000000391 21 6 -0.000000941 -0.000000412 -0.000000373 22 6 -0.000001346 -0.000001896 -0.000000926 23 6 -0.000002482 -0.000003416 -0.000001732 24 6 -0.000002914 -0.000003584 -0.000001681 25 6 -0.000002523 -0.000002041 -0.000001067 26 6 0.000000230 0.000000960 0.000000357 27 6 -0.000000762 -0.000000325 -0.000000321 28 6 -0.000000653 -0.000000305 -0.000000064 29 6 0.000000256 0.000001286 0.000000427 30 6 0.000001399 0.000002510 0.000000970 31 6 0.000001327 0.000002198 0.000001175 32 1 0.000005191 -0.000005120 -0.000000857 33 1 0.000005403 0.000000670 0.000001270 34 1 -0.000000962 -0.000000936 -0.000000479 35 1 -0.000000053 0.000003853 0.000001282 36 1 -0.000000152 0.000003494 0.000001173 37 1 -0.000000187 0.000000843 0.000000246 38 1 -0.000001001 -0.000001846 -0.000000811 39 1 -0.000003693 -0.000004794 -0.000002275 40 1 -0.000002866 -0.000002092 -0.000001237 41 1 -0.000001580 -0.000001505 -0.000000825 42 1 0.000000261 0.000001347 0.000000505 43 1 0.000002193 0.000003636 0.000001628 44 1 0.000003049 0.000001876 0.000001176 45 1 0.000002398 0.000000011 0.000000457 46 1 -0.000003839 0.000001509 -0.000000165 47 1 -0.000003799 0.000004030 0.000000712 48 1 -0.000003130 0.000002988 0.000000483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006273 RMS 0.000002236 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 0.000000057 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= -5.50D-11 DEPred=-2.01D-11 R= 2.74D+00 Trust test= 2.74D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-5.26912196D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052724D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003177 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 -0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 -0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65389 -0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 -0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 -0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 -0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05306 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 -0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 -0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 -0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 -0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 -0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 -0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 -0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 -0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 -0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85595 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.373345D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901841 8.101463 6.704195 2 9 0 -1.704619 11.027364 3.033252 3 9 0 2.317924 9.179450 -0.077774 4 8 0 1.178729 8.316896 4.486444 5 7 0 1.080397 11.284854 4.982749 6 7 0 2.362992 11.070274 5.339842 7 7 0 2.165359 13.019817 4.214713 8 7 0 -0.479053 7.325821 6.511558 9 7 0 3.573586 4.012781 12.031505 10 6 0 2.969498 12.137809 4.858341 11 6 0 0.983816 12.443677 4.310779 12 6 0 0.046630 10.313037 5.239234 13 6 0 0.063802 9.133614 4.237087 14 6 0 -1.256563 8.316967 4.394165 15 6 0 -1.258388 7.086939 3.485862 16 6 0 -1.425892 7.893472 5.822662 17 6 0 -2.170084 7.374651 8.070923 18 6 0 -0.876432 7.028208 7.795196 19 6 0 2.818874 4.523995 11.315297 20 6 0 0.069649 6.386334 8.713029 21 6 0 -0.205990 6.278599 10.080088 22 6 0 0.689042 5.667160 10.935965 23 6 0 1.889058 5.153220 10.434091 24 6 0 2.177853 5.258767 9.070996 25 6 0 1.273024 5.869927 8.223218 26 6 0 0.190200 9.631056 2.809689 27 6 0 1.219917 9.176783 1.992221 28 6 0 1.314262 9.633887 0.690920 29 6 0 0.417208 10.536746 0.151828 30 6 0 -0.612054 11.000294 0.959356 31 6 0 -0.703509 10.541402 2.257956 32 1 0 4.029051 12.287943 4.982841 33 1 0 0.047236 12.817227 3.931599 34 1 0 1.001549 7.861350 5.326688 35 1 0 -2.084777 8.971391 4.123433 36 1 0 -2.727157 7.231284 8.980367 37 1 0 -1.121325 6.686799 10.484315 38 1 0 0.469760 5.590352 11.990852 39 1 0 3.104864 4.860941 8.684488 40 1 0 1.490010 5.946575 7.168352 41 1 0 1.939324 8.473077 2.378989 42 1 0 0.526711 10.869018 -0.869537 43 1 0 -1.338835 11.711834 0.596629 44 1 0 -0.907931 10.830781 5.206133 45 1 0 0.197134 9.919334 6.241630 46 1 0 -0.406012 6.452274 3.720468 47 1 0 -2.172328 6.512833 3.626466 48 1 0 -1.194026 7.384737 2.440856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844590 0.000000 3 F 8.625724 5.410557 0.000000 4 O 4.649288 4.215697 4.782662 0.000000 5 N 5.381038 3.409276 5.618994 3.010774 0.000000 6 N 6.196270 4.676287 5.738275 3.116385 1.348558 7 N 7.487605 4.510261 5.761696 4.812977 2.185662 8 N 2.551202 5.225136 7.394479 2.798492 4.521403 9 N 9.328918 12.571094 13.225196 9.010477 10.429957 10 C 7.360155 5.139203 5.791517 4.236100 2.076466 11 C 6.299332 3.296317 5.629780 4.135114 1.343035 12 C 3.966188 2.905769 5.891890 2.415144 1.441834 13 C 3.993369 2.857065 4.868387 1.404375 2.493453 14 C 2.844226 3.065794 5.789566 2.437040 3.823110 15 C 3.753380 3.991356 5.465173 2.907490 5.033197 16 C 1.731700 4.204733 7.105284 2.957840 4.299815 17 C 1.712212 6.239960 9.476328 4.995084 5.949129 18 C 2.538590 6.273377 8.764441 4.102712 5.464255 19 C 8.172339 11.460718 12.317722 7.981817 9.425109 20 C 3.975781 7.546327 9.493917 4.777148 6.239558 21 C 4.689041 8.628706 10.861273 6.112361 7.259494 22 C 6.060376 9.844505 11.674412 6.989793 8.194658 23 C 6.749591 10.109031 11.264713 6.774062 8.244270 24 C 6.283786 9.208944 9.954465 5.600760 7.364230 25 C 4.971587 7.899447 8.997290 4.467664 6.313412 26 C 5.202648 2.364317 3.615052 2.348556 2.872227 27 C 6.352000 3.614043 2.343183 2.638608 3.661514 28 C 7.502220 4.067178 1.343407 4.019805 4.604365 29 C 7.738229 3.611850 2.346847 4.929153 4.933283 30 C 6.830045 2.344243 3.602206 4.779945 4.374135 31 C 5.527658 1.356269 4.054578 3.668433 3.340590 32 H 8.278100 6.185866 6.180656 4.913244 3.114602 33 H 6.214722 2.660758 5.870648 4.673447 2.126148 34 H 4.146279 4.754665 5.716506 0.972072 3.441641 35 H 2.843360 2.357974 6.089106 3.348225 4.013585 36 H 2.443089 7.129094 10.549792 6.052259 6.849076 37 H 4.411442 8.642863 11.384177 6.627361 7.500461 38 H 6.754415 10.701758 12.725922 8.015786 9.050621 39 H 7.106550 9.648439 9.800308 5.768638 7.685570 40 H 4.913994 7.288287 7.977673 3.592763 5.782894 41 H 6.502491 4.497863 2.584180 2.245945 3.927265 42 H 8.762177 4.498407 2.586498 5.968667 5.893109 43 H 7.264993 2.557231 4.498852 5.744075 5.027231 44 H 3.697167 2.322664 6.407239 3.345403 2.051715 45 H 3.622467 3.890769 6.706717 2.571384 2.056594 46 H 4.225117 4.805216 5.411466 2.564165 5.211199 47 H 3.539541 4.577297 6.402703 3.901768 5.932277 48 H 4.648267 3.725636 4.679560 3.268534 5.181229 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844695 6.685058 0.000000 9 N 9.800618 12.008832 7.607229 0.000000 10 C 1.318834 1.356036 6.146614 10.855197 0.000000 11 C 2.201665 1.318032 5.759849 11.721626 2.082381 12 C 2.439070 3.586825 3.289166 9.913002 3.466703 13 C 3.202029 4.418101 2.955677 9.964661 4.225424 14 C 4.645017 5.818810 2.463787 10.009262 5.716108 15 C 5.693732 6.888563 3.133570 10.287198 6.728299 16 C 4.967980 6.462352 1.301272 8.865905 6.185771 17 C 6.454860 8.095327 2.300781 7.744555 7.708674 18 C 5.732446 7.613917 1.376304 6.844106 7.037352 19 C 8.875115 11.091635 6.465482 1.159261 9.984244 20 C 6.211047 8.284319 2.455643 5.378069 7.506477 21 C 7.213166 9.244996 3.729028 4.819456 8.466446 22 C 7.956905 10.070566 4.867338 3.501110 9.165549 23 C 7.822245 10.031966 5.070938 2.586498 9.002268 24 C 6.908646 9.155191 4.228780 3.502166 8.105207 25 C 6.045287 8.245320 2.849417 4.821269 7.313465 26 C 3.632361 4.166419 4.412011 11.316104 4.266765 27 C 4.012292 4.538969 5.170780 11.532298 4.476980 28 C 4.977500 4.960444 6.513292 12.857303 5.135838 29 C 5.566526 5.072347 7.180493 13.915875 5.588278 30 C 5.295701 4.731791 6.659308 13.745450 5.415121 31 C 4.379629 4.266362 5.336991 12.507546 4.775091 32 H 2.094259 2.144530 6.876237 10.879771 1.077355 33 H 3.224549 2.146541 6.090050 12.472446 3.140075 34 H 3.485813 5.403770 1.970505 8.147481 4.730780 35 H 5.066321 5.870412 3.315025 10.915241 6.009325 36 H 7.341722 8.952948 3.340348 7.705035 8.574203 37 H 7.604007 9.498280 4.074759 5.620175 8.837416 38 H 8.823254 10.887624 5.825355 3.481971 9.999530 39 H 7.091745 9.350338 4.862275 3.484480 8.222562 40 H 5.509794 7.694857 2.492169 5.633037 6.771736 41 H 3.961259 4.908546 4.923705 10.758073 4.542985 42 H 6.478334 5.758533 8.249022 14.924085 6.354968 43 H 6.050883 5.203915 7.413685 14.634333 6.074979 44 H 3.282404 3.901269 3.764680 10.637426 4.106548 45 H 2.613202 4.194675 2.693771 8.933670 3.810659 46 H 5.622783 7.070280 2.925509 9.532139 6.709258 47 H 6.653950 7.842347 3.442657 10.483820 7.719861 48 H 5.885548 6.796040 4.133434 11.228570 6.765416 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436331 1.547783 0.000000 14 C 4.696380 2.529180 1.560433 0.000000 15 C 5.865373 3.896805 2.549785 1.529047 0.000000 16 C 5.366269 2.891886 2.504235 1.499542 2.477739 17 C 7.055550 4.643964 4.773102 3.903976 4.683669 18 C 6.702909 4.263226 4.239920 3.656831 4.326627 19 C 10.730893 8.838376 8.884822 8.882448 9.191996 20 C 7.543666 5.242783 5.251822 4.913122 5.438548 21 C 8.526943 6.306694 6.508807 6.130936 6.726424 22 C 9.481622 7.378998 7.568500 7.321339 7.830217 23 C 9.563742 7.550152 7.588014 7.508990 7.869153 24 C 8.701052 6.691050 6.546016 6.559005 6.807620 25 C 7.655390 5.490850 5.291797 5.200814 5.507423 26 C 3.285412 2.527528 1.516868 2.516052 3.004688 27 C 4.012985 3.634662 2.525448 3.555499 3.569371 28 C 4.594289 4.770251 3.793312 4.696535 4.573529 29 C 4.610239 5.105788 4.333937 5.072115 5.081788 30 C 3.982737 4.384466 3.832074 4.406081 4.702693 31 C 3.267996 3.082674 2.547075 3.133268 3.707958 32 H 3.122399 4.452602 5.121439 6.637237 7.566267 33 H 1.077265 2.825044 3.696295 4.708099 5.894025 34 H 4.693624 2.632544 1.919702 2.485207 3.015902 35 H 4.637686 2.754618 2.157690 1.089726 2.154199 36 H 7.921200 5.584548 5.822973 4.937064 5.689262 37 H 8.699759 6.482638 6.813170 6.306002 7.011223 38 H 10.306107 8.250282 8.534658 8.253744 8.806880 39 H 9.007000 7.137781 6.876276 7.026595 7.142741 40 H 7.115777 4.987066 4.558903 4.567114 4.734433 41 H 4.517795 3.892139 2.721474 3.781402 3.656762 42 H 5.433614 6.152777 5.413272 6.115520 6.038228 43 H 4.441308 5.042809 4.676274 5.094425 5.453787 44 H 2.642309 1.086435 2.182589 2.664601 4.135034 45 H 3.274043 1.087406 2.157157 2.844986 4.211325 46 H 6.178754 4.173372 2.770778 2.157402 1.088295 47 H 6.753106 4.686827 3.498805 2.163998 1.088418 48 H 5.816569 4.236164 2.804844 2.165266 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598629 5.684846 0.000000 20 C 3.586408 2.530903 1.466113 4.218809 0.000000 21 C 4.713985 3.015915 2.496425 3.708662 1.398726 22 C 5.964501 4.393016 3.763986 2.446815 2.417086 23 C 6.305803 5.195763 4.257615 1.427237 2.791572 24 C 5.520898 4.937780 3.753298 2.446975 2.417452 25 C 4.140235 3.760635 2.478907 3.709735 1.398107 26 C 3.835226 6.192163 5.724317 10.263399 6.737371 27 C 4.829024 7.189604 6.533420 10.541577 7.367427 28 C 6.072254 8.468132 7.877781 11.884958 8.743562 29 C 6.522444 8.910948 8.509079 12.905201 9.520550 30 C 5.828072 8.133088 7.910504 12.686970 9.048358 31 C 4.498944 6.780099 6.559990 11.430301 7.715589 32 H 7.055004 8.491523 7.722560 10.091750 8.026216 33 H 5.476275 7.188334 7.020918 11.444591 8.013673 34 H 2.477800 4.222198 3.211615 7.092535 3.809385 35 H 2.117408 4.259053 4.326419 9.774866 5.691085 36 H 3.478919 1.076091 2.207045 6.598467 2.933859 37 H 4.824917 2.719834 2.721744 4.570932 2.155494 38 H 6.851600 5.051568 4.634997 2.666802 3.396734 39 H 6.157438 5.875395 4.619373 2.667672 3.397083 40 H 3.755499 4.031169 2.676362 4.581131 2.144024 41 H 4.849692 7.105765 6.273072 9.809508 6.926055 42 H 7.579714 9.970714 9.581139 13.927796 10.589094 43 H 6.472936 8.681429 8.600555 13.558813 9.809216 44 H 3.045682 4.663141 4.600414 9.538685 5.745179 45 H 2.629423 3.927524 3.453220 7.856545 4.313485 46 H 2.745256 4.784265 4.142029 8.473463 5.015602 47 H 2.699373 4.527244 4.395824 9.380069 5.560179 48 H 3.427709 5.714057 5.375588 10.151006 6.475634 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398588 0.000000 24 C 2.782271 2.421044 1.397344 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015899 9.055257 9.003812 7.891238 6.680187 27 C 8.708977 9.622361 9.375605 8.147241 7.054321 28 C 10.085911 11.003943 10.739466 9.492793 8.420487 29 C 10.820838 11.835724 11.699300 10.512301 9.362636 30 C 10.278475 11.387181 11.411154 10.322180 9.090537 31 C 8.922151 10.050138 10.129318 9.089884 7.830307 32 H 8.945933 9.509475 9.230383 8.339619 7.699783 33 H 8.978959 10.029781 10.218205 9.385267 8.257453 34 H 5.153452 6.031262 5.848693 4.709243 3.525529 35 H 6.801670 8.063659 8.378197 7.512121 6.140206 36 H 2.910890 4.235713 5.266982 5.287548 4.292786 37 H 1.080678 2.126284 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290057 9.091657 8.712557 7.427761 6.432368 42 H 11.895507 12.901765 12.739636 11.533229 10.403177 43 H 10.988148 12.147108 12.256034 11.217132 9.955629 44 H 6.706007 7.876819 8.209104 7.450273 6.202374 45 H 5.305773 6.352932 6.569260 5.800814 4.634860 46 H 6.365135 7.340228 7.213018 6.060443 4.840770 47 H 6.750600 7.895023 8.042833 7.080937 5.780477 48 H 7.781879 8.869211 8.853072 7.736154 6.466583 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380329 32 H 5.149603 5.149209 5.730155 6.280986 6.275853 33 H 3.380947 4.288263 4.716037 4.429914 3.545438 34 H 3.182048 3.591200 4.972928 5.854773 5.615182 35 H 2.708616 3.937671 4.875911 4.948122 4.036923 36 H 7.235132 8.258241 9.529978 9.937615 9.111295 37 H 8.323979 9.154075 10.513229 11.133259 10.468545 38 H 10.034899 10.648843 12.031285 12.830903 12.334168 39 H 8.109410 8.183273 9.480738 10.594552 10.544420 40 H 5.853447 6.107334 7.455486 8.452939 8.277099 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896235 4.194363 5.172798 5.233397 4.260445 45 H 3.444034 4.433390 5.669200 6.124975 5.452126 46 H 3.360007 3.612954 4.718068 5.485963 5.324536 47 H 3.996496 4.612452 5.524012 5.913601 5.448416 48 H 2.664220 3.039707 3.796374 4.215552 3.950415 31 32 33 34 35 31 C 0.000000 32 H 5.733457 0.000000 33 H 2.923026 4.152120 0.000000 34 H 4.416674 5.373893 5.236191 0.000000 35 H 2.802292 7.008351 4.401447 3.493625 0.000000 36 H 7.761626 9.337899 8.024343 5.258289 5.199079 37 H 9.094257 9.389643 9.049076 5.699762 6.827035 38 H 10.982656 10.326592 10.833181 7.060547 8.936071 39 H 9.384649 8.349651 9.759176 4.970031 8.039364 40 H 7.073609 7.171899 7.730719 2.701237 5.585708 41 H 3.358152 5.069538 4.986204 3.153183 4.414158 42 H 3.376682 6.966352 5.203490 6.903965 5.945638 43 H 2.129216 6.955929 3.776918 6.532769 4.528224 44 H 2.969390 5.152375 2.546124 3.532445 2.452455 45 H 4.131317 4.677440 3.708975 2.391548 3.254607 46 H 4.352977 7.437635 6.384563 2.558645 3.053945 47 H 4.501068 8.581885 6.690662 3.844834 2.509811 48 H 3.199779 7.601555 5.768447 3.657285 2.478300 36 37 38 39 40 36 H 0.000000 37 H 2.266499 0.000000 38 H 4.687852 2.450184 0.000000 39 H 6.302264 4.943056 4.290438 0.000000 40 H 4.766379 4.285162 4.942096 2.466784 0.000000 41 H 8.179015 8.846167 10.141876 7.359710 5.433516 42 H 10.992787 12.211344 13.901697 11.576841 9.474494 43 H 9.606760 11.093450 13.060317 11.493244 9.188477 44 H 5.523658 6.713965 8.682888 7.990023 5.784107 45 H 4.824704 5.494360 7.201942 6.325329 4.279387 46 H 5.801819 6.805608 8.361169 6.284910 3.967183 47 H 5.430310 6.940099 8.820123 7.494071 5.126239 48 H 6.718574 8.074010 9.858521 7.989552 5.623307 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653856 6.242870 4.712692 0.000000 45 H 4.477375 7.181867 6.118684 1.767529 0.000000 46 H 3.373991 6.437837 6.188013 4.650855 4.329036 47 H 4.722758 6.817272 6.074886 4.768514 4.904864 48 H 3.317558 5.104885 4.705944 4.427621 4.775499 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390046 0.0703934 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4048130786 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3649679250 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000053 -0.000001 -0.000004 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2043. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 3556 3308. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 754. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1365 9. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000002 0.000004373 0.000001578 2 9 0.000002387 0.000003499 0.000001606 3 9 -0.000001741 -0.000001448 -0.000000815 4 8 -0.000000603 -0.000001056 -0.000000491 5 7 0.000003392 -0.000001167 0.000000480 6 7 0.000003513 -0.000002767 -0.000000243 7 7 0.000006077 -0.000002312 0.000000365 8 7 -0.000001226 0.000000955 -0.000000065 9 7 -0.000003247 -0.000006339 -0.000002718 10 6 0.000004843 -0.000003373 -0.000000578 11 6 0.000005155 -0.000000922 0.000000533 12 6 0.000002525 0.000000553 0.000000655 13 6 -0.000000054 0.000000898 0.000000359 14 6 -0.000000696 0.000002600 0.000000636 15 6 -0.000003104 0.000002765 0.000000396 16 6 -0.000000635 0.000002367 0.000000755 17 6 -0.000000430 0.000002920 0.000000954 18 6 -0.000001050 0.000001176 0.000000278 19 6 -0.000002922 -0.000004966 -0.000002317 20 6 -0.000001497 -0.000000455 -0.000000468 21 6 -0.000000970 -0.000000408 -0.000000214 22 6 -0.000001483 -0.000001908 -0.000000895 23 6 -0.000002319 -0.000003560 -0.000001515 24 6 -0.000002920 -0.000003520 -0.000001756 25 6 -0.000002385 -0.000002055 -0.000001184 26 6 0.000000329 0.000000813 0.000000380 27 6 -0.000000755 -0.000000441 -0.000000196 28 6 -0.000000819 -0.000000069 -0.000000324 29 6 0.000000326 0.000001176 0.000000509 30 6 0.000001325 0.000002477 0.000001211 31 6 0.000001352 0.000002395 0.000000883 32 1 0.000005110 -0.000005194 -0.000000829 33 1 0.000005393 0.000000926 0.000001214 34 1 -0.000001054 -0.000000920 -0.000000515 35 1 0.000000010 0.000003760 0.000001312 36 1 -0.000000124 0.000003464 0.000001145 37 1 -0.000000172 0.000000759 0.000000242 38 1 -0.000001028 -0.000001867 -0.000000818 39 1 -0.000003645 -0.000004781 -0.000002299 40 1 -0.000002838 -0.000002084 -0.000001214 41 1 -0.000001556 -0.000001524 -0.000000756 42 1 0.000000276 0.000001328 0.000000514 43 1 0.000002185 0.000003633 0.000001630 44 1 0.000003306 0.000001844 0.000001220 45 1 0.000002371 -0.000000038 0.000000381 46 1 -0.000003782 0.000001499 -0.000000166 47 1 -0.000003741 0.000004073 0.000000709 48 1 -0.000003078 0.000002919 0.000000428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006339 RMS 0.000002237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000062 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= 3.73D-11 DEPred=-2.37D-11 R=-1.57D+00 Trust test=-1.57D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-6.78186771D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052725D-03 Quartic linear search produced a step of -0.82302. Iteration 1 RMS(Cart)= 0.00002587 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 -0.00000 0.00000 3.27244 R2 3.23561 0.00000 -0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 -0.00000 0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 0.00000 0.00000 -0.00000 0.00000 2.65388 R6 1.83695 -0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 -0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 0.00000 -0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 -0.00000 0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 -0.00000 0.00000 2.49224 R11 2.56254 -0.00000 -0.00000 0.00000 -0.00000 2.56254 R12 2.49072 0.00000 -0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 -0.00000 -0.00000 0.00000 -0.00000 2.45905 R14 2.60084 0.00000 0.00000 -0.00000 0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 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0.00000 2.64204 R35 2.60992 -0.00000 -0.00000 0.00000 -0.00000 2.60992 R36 2.04219 -0.00000 -0.00000 0.00000 -0.00000 2.04219 R37 2.64295 0.00000 0.00000 -0.00000 0.00000 2.64295 R38 2.04123 -0.00000 -0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 0.00000 0.00000 -0.00000 0.00000 2.64060 R40 2.61231 -0.00000 -0.00000 0.00000 -0.00000 2.61231 R41 2.04143 0.00000 0.00000 -0.00000 0.00000 2.04143 R42 2.04029 -0.00000 -0.00000 0.00000 -0.00000 2.04029 R43 2.62865 -0.00000 -0.00000 0.00000 0.00000 2.62865 R44 2.62655 0.00000 0.00000 -0.00000 0.00000 2.62655 R45 2.61249 0.00000 0.00000 -0.00000 0.00000 2.61249 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 -0.00000 -0.00000 0.00000 -0.00000 2.61198 R48 2.62281 0.00000 0.00000 -0.00000 0.00000 2.62281 R49 2.04019 -0.00000 -0.00000 0.00000 0.00000 2.04019 R50 2.60844 -0.00000 -0.00000 0.00000 -0.00000 2.60844 R51 2.04062 0.00000 -0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 0.00000 -0.00000 -0.00000 -0.00000 1.56190 A2 1.85595 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3.13999 D100 0.00534 -0.00000 0.00000 0.00000 0.00000 0.00534 D101 3.13375 -0.00000 -0.00000 0.00000 -0.00000 3.13375 D102 -0.01042 -0.00000 -0.00000 0.00000 -0.00000 -0.01043 D103 -0.00195 -0.00000 0.00000 0.00000 0.00000 -0.00195 D104 3.13706 -0.00000 0.00000 0.00000 0.00000 3.13706 D105 0.02911 -0.00000 0.00000 0.00000 0.00000 0.02911 D106 -3.13400 0.00000 0.00000 -0.00000 0.00000 -3.13400 D107 -3.11849 -0.00000 -0.00000 0.00000 -0.00000 -3.11849 D108 0.00158 0.00000 -0.00000 -0.00000 -0.00000 0.00158 D109 -3.14144 0.00000 0.00000 -0.00000 0.00000 -3.14144 D110 -0.00111 0.00000 -0.00000 -0.00000 -0.00000 -0.00111 D111 0.00276 0.00000 0.00000 -0.00000 -0.00000 0.00276 D112 -3.14010 -0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D113 -3.13831 -0.00000 -0.00000 0.00000 -0.00000 -3.13831 D114 -0.00169 -0.00000 -0.00000 -0.00000 -0.00000 -0.00169 D115 0.00455 0.00000 -0.00000 -0.00000 -0.00000 0.00455 D116 3.14117 0.00000 -0.00000 -0.00000 -0.00000 3.14117 D117 -0.00481 -0.00000 -0.00000 -0.00000 -0.00000 -0.00481 D118 3.13355 0.00000 0.00000 -0.00000 0.00000 3.13356 D119 -3.14136 -0.00000 -0.00000 0.00000 -0.00000 -3.14136 D120 -0.00300 0.00000 0.00000 -0.00000 0.00000 -0.00300 D121 3.12212 0.00000 0.00000 -0.00000 0.00000 3.12212 D122 0.00185 -0.00000 0.00000 0.00000 0.00000 0.00185 D123 -0.01631 0.00000 0.00000 -0.00000 -0.00000 -0.01631 D124 -3.13658 -0.00000 0.00000 0.00000 0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.701307D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901835 8.101489 6.704208 2 9 0 -1.704631 11.027362 3.033238 3 9 0 2.317919 9.179436 -0.077773 4 8 0 1.178727 8.316915 4.486451 5 7 0 1.080396 11.284861 4.982752 6 7 0 2.362979 11.070287 5.339891 7 7 0 2.165387 13.019800 4.214702 8 7 0 -0.479054 7.325826 6.511560 9 7 0 3.573589 4.012760 12.031489 10 6 0 2.969503 12.137808 4.858380 11 6 0 0.983840 12.443665 4.310746 12 6 0 0.046619 10.313053 5.239229 13 6 0 0.063796 9.133626 4.237088 14 6 0 -1.256565 8.316973 4.394169 15 6 0 -1.258384 7.086941 3.485872 16 6 0 -1.425892 7.893483 5.822669 17 6 0 -2.170077 7.374672 8.070934 18 6 0 -0.876430 7.028217 7.795201 19 6 0 2.818877 4.523979 11.315284 20 6 0 0.069651 6.386337 8.713029 21 6 0 -0.205999 6.278567 10.080084 22 6 0 0.689033 5.667123 10.935957 23 6 0 1.889061 5.153210 10.434083 24 6 0 2.177867 5.258790 9.070993 25 6 0 1.273038 5.869955 8.223219 26 6 0 0.190193 9.631059 2.809687 27 6 0 1.219912 9.176782 1.992222 28 6 0 1.314255 9.633876 0.690918 29 6 0 0.417199 10.536728 0.151819 30 6 0 -0.612065 11.000279 0.959343 31 6 0 -0.703518 10.541397 2.257946 32 1 0 4.029053 12.287942 4.982909 33 1 0 0.047273 12.817209 3.931528 34 1 0 1.001544 7.861365 5.326692 35 1 0 -2.084782 8.971392 4.123435 36 1 0 -2.727147 7.231313 8.980380 37 1 0 -1.121345 6.686744 10.484312 38 1 0 0.469741 5.590289 11.990840 39 1 0 3.104887 4.860985 8.684485 40 1 0 1.490033 5.946628 7.168357 41 1 0 1.939321 8.473081 2.378996 42 1 0 0.526701 10.868993 -0.869549 43 1 0 -1.338848 11.711814 0.596610 44 1 0 -0.907939 10.830803 5.206116 45 1 0 0.197110 9.919354 6.241628 46 1 0 -0.406006 6.452280 3.720482 47 1 0 -2.172322 6.512832 3.626478 48 1 0 -1.194022 7.384734 2.440864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844590 0.000000 3 F 8.625721 5.410557 0.000000 4 O 4.649284 4.215698 4.782661 0.000000 5 N 5.381025 3.409294 5.619003 3.010763 0.000000 6 N 6.196240 4.676317 5.738330 3.116388 1.348558 7 N 7.487600 4.510289 5.761684 4.812949 2.185662 8 N 2.551202 5.225145 7.394474 2.798493 4.521405 9 N 9.328920 12.571109 13.225183 9.010478 10.429965 10 C 7.360133 5.139237 5.791556 4.236087 2.076466 11 C 6.299335 3.296334 5.629748 4.135085 1.343035 12 C 3.966177 2.905772 5.891893 2.415143 1.441834 13 C 3.993364 2.857066 4.868387 1.404375 2.493452 14 C 2.844227 3.065796 5.789563 2.437040 3.823111 15 C 3.753388 3.991357 5.465167 2.907491 5.033197 16 C 1.731700 4.204737 7.105280 2.957839 4.299812 17 C 1.712212 6.239965 9.476323 4.995080 5.949119 18 C 2.538591 6.273386 8.764436 4.102711 5.464253 19 C 8.172340 11.460733 12.317710 7.981817 9.425116 20 C 3.975781 7.546338 9.493910 4.777148 6.239561 21 C 4.689042 8.628731 10.861274 6.112369 7.259517 22 C 6.060377 9.844529 11.674410 6.989800 8.194680 23 C 6.749592 10.109045 11.264703 6.774062 8.244276 24 C 6.283787 9.208946 9.954446 5.600752 7.364217 25 C 4.971589 7.899447 8.997272 4.467655 6.313394 26 C 5.202645 2.364317 3.615052 2.348555 2.872235 27 C 6.351996 3.614043 2.343183 2.638607 3.661520 28 C 7.502218 4.067178 1.343407 4.019805 4.604376 29 C 7.738228 3.611850 2.346847 4.929152 4.933300 30 C 6.830044 2.344242 3.602206 4.779945 4.374155 31 C 5.527657 1.356269 4.054578 3.668434 3.340607 32 H 8.278070 6.185904 6.180719 4.913235 3.114602 33 H 6.214741 2.660760 5.870581 4.673412 2.126148 34 H 4.146273 4.754666 5.716502 0.972072 3.441633 35 H 2.843360 2.357977 6.089105 3.348225 4.013591 36 H 2.443089 7.129097 10.549787 6.052254 6.849063 37 H 4.411443 8.642898 11.384185 6.627376 7.500500 38 H 6.754415 10.701789 12.725925 8.015797 9.050655 39 H 7.106551 9.648433 9.800281 5.768624 7.685543 40 H 4.913996 7.288274 7.977647 3.592741 5.782854 41 H 6.502486 4.497863 2.584180 2.245943 3.927265 42 H 8.762176 4.498407 2.586498 5.968666 5.893127 43 H 7.264994 2.557231 4.498852 5.744075 5.027253 44 H 3.697168 2.322661 6.407235 3.345404 2.051716 45 H 3.622440 3.890767 6.706723 2.571386 2.056593 46 H 4.225124 4.805216 5.411459 2.564167 5.211195 47 H 3.539554 4.577297 6.402696 3.901769 5.932278 48 H 4.648275 3.725636 4.679553 3.268536 5.181232 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844683 6.685056 0.000000 9 N 9.800600 12.008829 7.607229 0.000000 10 C 1.318834 1.356036 6.146602 10.855175 0.000000 11 C 2.201665 1.318032 5.759855 11.721640 2.082381 12 C 2.439070 3.586825 3.289178 9.913023 3.466702 13 C 3.202042 4.418092 2.955681 9.964668 4.225428 14 C 4.645022 5.818810 2.463786 10.009261 5.716111 15 C 5.693743 6.888557 3.133562 10.287183 6.728303 16 C 4.967968 6.462350 1.301272 8.865905 6.185761 17 C 6.454825 8.095322 2.300780 7.744557 7.708647 18 C 5.732421 7.613914 1.376304 6.844106 7.037332 19 C 8.875095 11.091631 6.465482 1.159261 9.984222 20 C 6.211023 8.284316 2.455643 5.378069 7.506456 21 C 7.213159 9.245020 3.729031 4.819456 8.466446 22 C 7.956898 10.070588 4.867340 3.501110 9.165546 23 C 7.822224 10.031963 5.070938 2.586497 9.002245 24 C 6.908610 9.155162 4.228778 3.502166 8.105163 25 C 6.045247 8.245288 2.849414 4.821269 7.313420 26 C 3.632397 4.166416 4.412013 11.316107 4.266790 27 C 4.012337 4.538957 5.170778 11.532294 4.477008 28 C 4.977554 4.960440 6.513289 12.857297 5.135879 29 C 5.566582 5.072359 7.180493 13.915873 5.588330 30 C 5.295752 4.731814 6.659311 13.745455 5.415172 31 C 4.379671 4.266379 5.336995 12.507553 4.775130 32 H 2.094258 2.144530 6.876219 10.879732 1.077355 33 H 3.224549 2.146541 6.090064 12.472474 3.140075 34 H 3.485808 5.403749 1.970504 8.147483 4.730765 35 H 5.066330 5.870423 3.315025 10.915242 6.009336 36 H 7.341680 8.952941 3.340348 7.705039 8.574170 37 H 7.604014 9.498326 4.074765 5.620174 8.837434 38 H 8.823256 10.887661 5.825359 3.481972 9.999540 39 H 7.091697 9.350288 4.862270 3.484480 8.222503 40 H 5.509737 7.694800 2.492162 5.633037 6.771671 41 H 3.961296 4.908521 4.923700 10.758063 4.542999 42 H 6.478393 5.758547 8.249021 14.924082 6.355024 43 H 6.050933 5.203948 7.413689 14.634341 6.075034 44 H 3.282401 3.901275 3.764703 10.637458 4.106548 45 H 2.613191 4.194676 2.693780 8.933697 3.810653 46 H 5.622789 7.070264 2.925498 9.532118 6.709255 47 H 6.653957 7.842344 3.442647 10.483800 7.719864 48 H 5.885569 6.796036 4.133427 11.228553 6.765429 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436316 1.547783 0.000000 14 C 4.696378 2.529180 1.560433 0.000000 15 C 5.865363 3.896806 2.549785 1.529047 0.000000 16 C 5.366272 2.891887 2.504235 1.499542 2.477738 17 C 7.055558 4.643961 4.773100 3.903977 4.683670 18 C 6.702918 4.263234 4.239922 3.656831 4.326621 19 C 10.730906 8.838396 8.884828 8.882447 9.191981 20 C 7.543677 5.242797 5.251827 4.913121 5.438538 21 C 8.526981 6.306724 6.508821 6.130939 6.726412 22 C 9.481658 7.379029 7.568514 7.321341 7.830203 23 C 9.563755 7.550171 7.588020 7.508989 7.869140 24 C 8.701039 6.691054 6.546013 6.559001 6.807608 25 C 7.655373 5.490849 5.291791 5.200809 5.507414 26 C 3.285394 2.527529 1.516868 2.516051 3.004686 27 C 4.012955 3.634664 2.525448 3.555497 3.569366 28 C 4.594262 4.770253 3.793312 4.696533 4.573524 29 C 4.610224 5.105791 4.333937 5.072113 5.081783 30 C 3.982735 4.384469 3.832075 4.406080 4.702690 31 C 3.267995 3.082676 2.547075 3.133268 3.707957 32 H 3.122399 4.452602 5.121447 6.637240 7.566275 33 H 1.077265 2.825045 3.696272 4.708095 5.894007 34 H 4.693605 2.632547 1.919702 2.485204 3.015896 35 H 4.637694 2.754618 2.157689 1.089726 2.154199 36 H 7.921207 5.584542 5.822970 4.937064 5.689264 37 H 8.699819 6.482681 6.813192 6.306010 7.011212 38 H 10.306159 8.250320 8.534676 8.253747 8.806864 39 H 9.006968 7.137776 6.876266 7.026587 7.142730 40 H 7.115733 4.987048 4.558886 4.567106 4.734428 41 H 4.517759 3.892140 2.721474 3.781399 3.656758 42 H 5.433601 6.152781 5.413272 6.115519 6.038223 43 H 4.441317 5.042813 4.676275 5.094426 5.453784 44 H 2.642317 1.086435 2.182589 2.664608 4.135039 45 H 3.274049 1.087406 2.157156 2.844978 4.211320 46 H 6.178736 4.173372 2.770778 2.157402 1.088295 47 H 6.753101 4.686827 3.498804 2.163998 1.088418 48 H 5.816557 4.236165 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598630 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713988 3.015914 2.496426 3.708662 1.398727 22 C 5.964503 4.393016 3.763987 2.446815 2.417087 23 C 6.305803 5.195765 4.257615 1.427237 2.791573 24 C 5.520897 4.937782 3.753298 2.446974 2.417452 25 C 4.140233 3.760639 2.478907 3.709735 1.398107 26 C 3.835226 6.192162 5.724318 10.263402 6.737373 27 C 4.829022 7.189601 6.533417 10.541572 7.367424 28 C 6.072251 8.468129 7.877779 11.884952 8.743559 29 C 6.522443 8.910947 8.509079 12.905199 9.520550 30 C 5.828073 8.133090 7.910507 12.686975 9.048362 31 C 4.498946 6.780101 6.559994 11.430309 7.715595 32 H 7.054990 8.491485 7.722528 10.091710 8.026182 33 H 5.476286 7.188361 7.020942 11.444620 8.013700 34 H 2.477796 4.222193 3.211613 7.092536 3.809385 35 H 2.117408 4.259053 4.326420 9.774868 5.691087 36 H 3.478919 1.076091 2.207046 6.598470 2.933861 37 H 4.824923 2.719830 2.721746 4.570931 2.155494 38 H 6.851603 5.051567 4.634997 2.666802 3.396735 39 H 6.157434 5.875399 4.619373 2.667672 3.397083 40 H 3.755495 4.031173 2.676362 4.581131 2.144024 41 H 4.849688 7.105759 6.273067 9.809499 6.926049 42 H 7.579713 9.970713 9.581139 13.927793 10.589094 43 H 6.472937 8.681432 8.600560 13.558821 9.809222 44 H 3.045695 4.663154 4.600436 9.538717 5.745207 45 H 2.629414 3.927511 3.453223 7.856571 4.313500 46 H 2.745255 4.784264 4.142021 8.473443 5.015588 47 H 2.699372 4.527246 4.395817 9.380050 5.560166 48 H 3.427709 5.714059 5.375583 10.150990 6.475625 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397344 0.000000 25 C 2.408830 2.782291 2.404397 1.382375 0.000000 26 C 8.015912 9.055268 9.003815 7.891231 6.680178 27 C 8.708983 9.622365 9.375601 8.147228 7.054307 28 C 10.085916 11.003947 10.739461 9.492779 8.420473 29 C 10.820849 11.835733 11.699299 10.512290 9.362624 30 C 10.278491 11.387196 11.411159 10.322174 9.090530 31 C 8.922168 10.050155 10.129326 9.089880 7.830301 32 H 8.945917 9.509455 9.230344 8.339561 7.699726 33 H 8.979016 10.029836 10.218233 9.385267 8.257448 34 H 5.153459 6.031269 5.848695 4.709238 3.525520 35 H 6.801676 8.063665 8.378199 7.512118 6.140203 36 H 2.910886 4.235712 5.266986 5.287553 4.292792 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398984 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290057 9.091655 8.712548 7.427745 6.432351 42 H 11.895517 12.901773 12.739634 11.533217 10.403164 43 H 10.988167 12.147126 12.256042 11.217128 9.955623 44 H 6.706052 7.876863 8.209135 7.450288 6.202385 45 H 5.305805 6.352965 6.569284 5.800824 4.634862 46 H 6.365117 7.340208 7.212999 6.060428 4.840757 47 H 6.750581 7.895002 8.042816 7.080926 5.780469 48 H 7.781868 8.869198 8.853058 7.736141 6.466573 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385750 1.380328 32 H 5.149637 5.149252 5.730216 6.281057 6.275917 33 H 3.380904 4.288205 4.715973 4.429857 3.545397 34 H 3.182047 3.591197 4.972925 5.854771 5.615181 35 H 2.708617 3.937671 4.875911 4.948123 4.036924 36 H 7.235130 8.258237 9.529975 9.937614 9.111296 37 H 8.324000 9.154089 10.513243 11.133279 10.468571 38 H 10.034916 10.648852 12.031294 12.830917 12.334189 39 H 8.109395 8.183252 9.480715 10.594533 10.544405 40 H 5.853428 6.107310 7.455462 8.452917 8.277081 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400768 3.862819 3.371302 2.159251 1.079847 44 H 2.896231 4.194359 5.172794 5.233392 4.260439 45 H 3.444036 4.433394 5.669206 6.124979 5.452128 46 H 3.360005 3.612949 4.718062 5.485958 5.324533 47 H 3.996494 4.612448 5.524007 5.913596 5.448413 48 H 2.664218 3.039703 3.796368 4.215546 3.950411 31 32 33 34 35 31 C 0.000000 32 H 5.733504 0.000000 33 H 2.922992 4.152120 0.000000 34 H 4.416674 5.373878 5.236173 0.000000 35 H 2.802294 7.008364 4.401454 3.493622 0.000000 36 H 7.761627 9.337853 8.024373 5.258283 5.199079 37 H 9.094285 9.389645 9.049157 5.699774 6.827048 38 H 10.982678 10.326584 10.833253 7.060557 8.936079 39 H 9.384638 8.349577 9.759155 4.970021 8.039358 40 H 7.073592 7.171824 7.730686 2.701216 5.585700 41 H 3.358152 5.069567 4.986146 3.153179 4.414157 42 H 3.376682 6.966430 5.203435 6.903963 5.945638 43 H 2.129215 6.955997 3.776891 6.532769 4.528226 44 H 2.969385 5.152374 2.546138 3.532453 2.452461 45 H 4.131318 4.677431 3.708987 2.391555 3.254598 46 H 4.352976 7.437635 6.384538 2.558639 3.053945 47 H 4.501067 8.581891 6.690653 3.844828 2.509810 48 H 3.199777 7.601575 5.768421 3.657280 2.478302 36 37 38 39 40 36 H 0.000000 37 H 2.266487 0.000000 38 H 4.687848 2.450183 0.000000 39 H 6.302271 4.943056 4.290438 0.000000 40 H 4.766387 4.285162 4.942096 2.466783 0.000000 41 H 8.179009 8.846175 10.141879 7.359686 5.433489 42 H 10.992786 12.211364 13.901710 11.576820 9.474472 43 H 9.606762 11.093479 13.060342 11.493231 9.188460 44 H 5.523669 6.714023 8.682941 7.990028 5.784101 45 H 4.824687 5.494402 7.201983 6.325331 4.279372 46 H 5.801820 6.805591 8.361147 6.284896 3.967177 47 H 5.430314 6.940078 8.820098 7.494062 5.126240 48 H 6.718577 8.074002 9.858508 7.989539 5.623299 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517984 0.000000 44 H 4.653853 6.242864 4.712686 0.000000 45 H 4.477380 7.181872 6.118686 1.767529 0.000000 46 H 3.373986 6.437832 6.188010 4.650861 4.329033 47 H 4.722753 6.817267 6.074883 4.768521 4.904856 48 H 3.317554 5.104879 4.705940 4.427624 4.775495 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390044 0.0703934 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4045035170 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3646583670 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000001 0.000003 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000047 0.000003 0.000002 Rot= 1.000000 -0.000000 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1304 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1383. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2406 1383. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000029 0.000004310 0.000001438 2 9 0.000002410 0.000003543 0.000001625 3 9 -0.000001755 -0.000001429 -0.000000815 4 8 -0.000000847 -0.000000982 -0.000000465 5 7 0.000003728 -0.000001070 0.000000311 6 7 0.000003532 -0.000002866 -0.000000475 7 7 0.000005907 -0.000002307 0.000000237 8 7 -0.000001207 0.000000966 0.000000172 9 7 -0.000003311 -0.000006266 -0.000002783 10 6 0.000004911 -0.000003583 -0.000000326 11 6 0.000005032 -0.000000566 0.000000800 12 6 0.000002380 0.000000458 0.000000614 13 6 0.000000405 0.000000709 0.000000293 14 6 -0.000000863 0.000002512 0.000000744 15 6 -0.000003000 0.000002803 0.000000404 16 6 -0.000000720 0.000002410 0.000000681 17 6 -0.000000389 0.000002842 0.000000946 18 6 -0.000000974 0.000001171 0.000000178 19 6 -0.000002661 -0.000005191 -0.000002033 20 6 -0.000001461 -0.000000456 -0.000000421 21 6 -0.000000946 -0.000000368 -0.000000325 22 6 -0.000001526 -0.000001859 -0.000000888 23 6 -0.000002470 -0.000003435 -0.000001701 24 6 -0.000002894 -0.000003534 -0.000001827 25 6 -0.000002530 -0.000002068 -0.000001134 26 6 0.000000256 0.000000925 0.000000354 27 6 -0.000000749 -0.000000373 -0.000000273 28 6 -0.000000746 -0.000000197 -0.000000157 29 6 0.000000287 0.000001247 0.000000454 30 6 0.000001377 0.000002482 0.000001085 31 6 0.000001352 0.000002267 0.000001059 32 1 0.000005141 -0.000005151 -0.000000858 33 1 0.000005370 0.000000776 0.000001229 34 1 -0.000000987 -0.000000911 -0.000000478 35 1 -0.000000015 0.000003831 0.000001288 36 1 -0.000000143 0.000003472 0.000001148 37 1 -0.000000168 0.000000802 0.000000248 38 1 -0.000001007 -0.000001867 -0.000000789 39 1 -0.000003642 -0.000004796 -0.000002280 40 1 -0.000002842 -0.000002083 -0.000001214 41 1 -0.000001570 -0.000001510 -0.000000803 42 1 0.000000264 0.000001339 0.000000510 43 1 0.000002188 0.000003639 0.000001626 44 1 0.000003176 0.000001821 0.000001164 45 1 0.000002393 0.000000040 0.000000433 46 1 -0.000003821 0.000001510 -0.000000164 47 1 -0.000003779 0.000004039 0.000000710 48 1 -0.000003114 0.000002956 0.000000459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006266 RMS 0.000002235 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 0.000000028 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= -1.36D-11 DEPred=-2.70D-11 R= 5.05D-01 Trust test= 5.05D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-1.44945593D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052726D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001880 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 -0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 -0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 -0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 -0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 -0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 -0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 -0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05307 -0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 -0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 -0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 -0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 -0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 -0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 -0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 -0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 -0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 -0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 -0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 -0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85595 0.00000 0.00000 -0.00000 -0.00000 1.85595 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12652 0.00000 0.00000 0.00000 0.00000 2.12652 A5 2.23828 -0.00000 0.00000 -0.00000 -0.00000 2.23828 A6 1.78433 0.00000 0.00000 0.00000 0.00000 1.78433 A7 1.78512 -0.00000 0.00000 -0.00000 -0.00000 1.78512 A8 1.95843 0.00000 0.00000 0.00000 0.00000 1.95843 A9 2.01205 -0.00000 0.00000 -0.00000 -0.00000 2.01205 A10 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A11 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A12 1.92748 0.00000 0.00000 -0.00000 -0.00000 1.92748 A13 2.13866 -0.00000 0.00000 -0.00000 -0.00000 2.13866 A14 2.21698 0.00000 0.00000 0.00000 0.00000 2.21698 A15 1.97194 -0.00000 0.00000 0.00000 0.00000 1.97194 A16 1.87898 0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.88470 0.00000 0.00000 0.00000 0.00000 1.88470 A18 1.93174 0.00000 0.00000 -0.00000 -0.00000 1.93174 A19 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A20 1.89888 -0.00000 0.00000 0.00000 0.00000 1.89888 A21 1.91452 -0.00000 0.00000 0.00000 0.00000 1.91452 A22 1.92787 -0.00000 0.00000 -0.00000 -0.00000 1.92787 A23 1.86674 0.00000 0.00000 0.00000 0.00000 1.86674 A24 1.90099 0.00000 0.00000 -0.00000 -0.00000 1.90099 A25 1.93940 -0.00000 0.00000 -0.00000 -0.00000 1.93940 A26 1.91438 -0.00000 0.00000 0.00000 0.00000 1.91438 A27 1.94144 -0.00000 0.00000 -0.00000 -0.00000 1.94144 A28 1.91691 0.00000 0.00000 0.00000 0.00000 1.91691 A29 1.87947 0.00000 0.00000 -0.00000 -0.00000 1.87947 A30 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A31 1.91199 0.00000 0.00000 -0.00000 -0.00000 1.91199 A32 1.89700 -0.00000 0.00000 -0.00000 -0.00000 1.89700 A33 1.91786 -0.00000 0.00000 -0.00000 -0.00000 1.91786 A34 1.92685 0.00000 0.00000 0.00000 0.00000 1.92685 A35 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A36 1.89886 -0.00000 0.00000 -0.00000 -0.00000 1.89886 A37 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A38 1.89439 -0.00000 0.00000 -0.00000 -0.00000 1.89439 A39 1.98566 -0.00000 0.00000 -0.00000 -0.00000 1.98566 A40 2.14989 -0.00000 0.00000 -0.00000 -0.00000 2.14988 A41 2.14761 0.00000 0.00000 0.00000 0.00000 2.14761 A42 1.92937 -0.00000 0.00000 -0.00000 -0.00000 1.92937 A43 2.10588 0.00000 0.00000 0.00000 0.00000 2.10588 A44 2.24780 0.00000 0.00000 -0.00000 -0.00000 2.24780 A45 1.98937 0.00000 0.00000 0.00000 0.00000 1.98937 A46 2.08545 -0.00000 0.00000 0.00000 0.00000 2.08545 A47 2.20833 -0.00000 0.00000 -0.00000 -0.00000 2.20833 A48 2.11579 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A49 2.09186 -0.00000 0.00000 0.00000 0.00000 2.09186 A50 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 A51 2.10838 0.00000 0.00000 -0.00000 -0.00000 2.10838 A52 2.09833 0.00000 0.00000 -0.00000 -0.00000 2.09833 A53 2.07639 -0.00000 0.00000 0.00000 0.00000 2.07639 A54 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A55 2.10031 0.00000 0.00000 0.00000 0.00000 2.10031 A56 2.09266 -0.00000 0.00000 -0.00000 -0.00000 2.09266 A57 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A59 2.09396 -0.00000 0.00000 0.00000 0.00000 2.09396 A60 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A61 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A62 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A63 2.10810 0.00000 0.00000 -0.00000 -0.00000 2.10810 A64 2.08179 0.00000 0.00000 0.00000 0.00000 2.08179 A65 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A66 2.10319 -0.00000 0.00000 0.00000 0.00000 2.10319 A67 2.13501 0.00000 0.00000 -0.00000 -0.00000 2.13501 A68 2.04497 -0.00000 0.00000 0.00000 0.00000 2.04497 A69 2.08945 0.00000 0.00000 -0.00000 -0.00000 2.08945 A70 2.09013 0.00000 0.00000 0.00000 0.00000 2.09013 A71 2.10361 -0.00000 0.00000 -0.00000 -0.00000 2.10361 A72 2.06888 0.00000 0.00000 0.00000 0.00000 2.06888 A73 2.07449 -0.00000 0.00000 -0.00000 -0.00000 2.07449 A74 2.13982 -0.00000 0.00000 0.00000 0.00000 2.13982 A75 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 A76 2.09924 0.00000 0.00000 0.00000 0.00000 2.09924 A77 2.12099 0.00000 0.00000 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-0.00000 -0.00300 D121 3.12212 -0.00000 0.00000 -0.00000 -0.00000 3.12212 D122 0.00185 0.00000 0.00000 -0.00000 -0.00000 0.00185 D123 -0.01631 -0.00000 0.00000 0.00000 0.00000 -0.01631 D124 -3.13658 0.00000 0.00000 -0.00000 -0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.073729D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901844 8.101460 6.704196 2 9 0 -1.704619 11.027369 3.033252 3 9 0 2.317916 9.179441 -0.077777 4 8 0 1.178727 8.316898 4.486444 5 7 0 1.080403 11.284853 4.982748 6 7 0 2.362995 11.070271 5.339848 7 7 0 2.165374 13.019808 4.214707 8 7 0 -0.479053 7.325826 6.511561 9 7 0 3.573590 4.012785 12.031506 10 6 0 2.969507 12.137802 4.858344 11 6 0 0.983829 12.443672 4.310771 12 6 0 0.046632 10.313041 5.239233 13 6 0 0.063801 9.133617 4.237087 14 6 0 -1.256565 8.316971 4.394167 15 6 0 -1.258393 7.086944 3.485865 16 6 0 -1.425893 7.893476 5.822665 17 6 0 -2.170087 7.374645 8.070923 18 6 0 -0.876434 7.028207 7.795197 19 6 0 2.818877 4.523999 11.315297 20 6 0 0.069648 6.386335 8.713030 21 6 0 -0.206001 6.278576 10.080086 22 6 0 0.689032 5.667139 10.935962 23 6 0 1.889060 5.153223 10.434092 24 6 0 2.177866 5.258793 9.071000 25 6 0 1.273035 5.869951 8.223223 26 6 0 0.190198 9.631057 2.809689 27 6 0 1.219913 9.176780 1.992220 28 6 0 1.314256 9.633881 0.690918 29 6 0 0.417203 10.536741 0.151826 30 6 0 -0.612057 11.000293 0.959355 31 6 0 -0.703510 10.541403 2.257955 32 1 0 4.029060 12.287933 4.982849 33 1 0 0.047252 12.817224 3.931584 34 1 0 1.001547 7.861353 5.326688 35 1 0 -2.084778 8.971396 4.123438 36 1 0 -2.727161 7.231274 8.980365 37 1 0 -1.121346 6.686756 10.484310 38 1 0 0.469741 5.590312 11.990846 39 1 0 3.104886 4.860986 8.684495 40 1 0 1.490030 5.946617 7.168360 41 1 0 1.939319 8.473073 2.378988 42 1 0 0.526705 10.869011 -0.869540 43 1 0 -1.338836 11.711833 0.596627 44 1 0 -0.907928 10.830789 5.206132 45 1 0 0.197134 9.919338 6.241630 46 1 0 -0.406017 6.452278 3.720468 47 1 0 -2.172333 6.512837 3.626471 48 1 0 -1.194034 7.384742 2.440858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844597 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649290 4.215697 4.782662 0.000000 5 N 5.381047 3.409279 5.618996 3.010771 0.000000 6 N 6.196275 4.676293 5.738287 3.116385 1.348558 7 N 7.487617 4.510266 5.761694 4.812970 2.185662 8 N 2.551202 5.225138 7.394478 2.798491 4.521401 9 N 9.328919 12.571096 13.225195 9.010478 10.429954 10 C 7.360162 5.139210 5.791526 4.236096 2.076466 11 C 6.299345 3.296320 5.629773 4.135107 1.343035 12 C 3.966197 2.905770 5.891891 2.415144 1.441834 13 C 3.993372 2.857065 4.868387 1.404375 2.493453 14 C 2.844225 3.065795 5.789565 2.437040 3.823110 15 C 3.753376 3.991356 5.465169 2.907490 5.033197 16 C 1.731700 4.204735 7.105282 2.957840 4.299816 17 C 1.712212 6.239967 9.476327 4.995086 5.949137 18 C 2.538591 6.273381 8.764440 4.102713 5.464258 19 C 8.172339 11.460720 12.317721 7.981817 9.425106 20 C 3.975781 7.546330 9.493916 4.777149 6.239560 21 C 4.689041 8.628717 10.861278 6.112369 7.259510 22 C 6.060376 9.844514 11.674416 6.989800 8.194671 23 C 6.749591 10.109033 11.264712 6.774062 8.244268 24 C 6.283786 9.208939 9.954458 5.600753 7.364213 25 C 4.971588 7.899442 8.997283 4.467657 6.313394 26 C 5.202651 2.364317 3.615052 2.348556 2.872228 27 C 6.352000 3.614043 2.343183 2.638607 3.661515 28 C 7.502221 4.067178 1.343407 4.019805 4.604367 29 C 7.738231 3.611850 2.346847 4.929152 4.933287 30 C 6.830048 2.344243 3.602206 4.779945 4.374139 31 C 5.527662 1.356269 4.054578 3.668433 3.340593 32 H 8.278105 6.185873 6.180669 4.913241 3.114602 33 H 6.214738 2.660758 5.870635 4.673440 2.126148 34 H 4.146280 4.754665 5.716505 0.972072 3.441637 35 H 2.843360 2.357976 6.089106 3.348225 4.013586 36 H 2.443089 7.129101 10.549792 6.052261 6.849087 37 H 4.411442 8.642881 11.384186 6.627374 7.500492 38 H 6.754415 10.701772 12.725929 8.015795 9.050643 39 H 7.106550 9.648428 9.800296 5.768626 7.685540 40 H 4.913996 7.288274 7.977660 3.592745 5.782859 41 H 6.502490 4.497863 2.584180 2.245944 3.927265 42 H 8.762178 4.498407 2.586498 5.968667 5.893113 43 H 7.264998 2.557231 4.498852 5.744075 5.027235 44 H 3.697179 2.322664 6.407239 3.345403 2.051715 45 H 3.622473 3.890769 6.706718 2.571384 2.056594 46 H 4.225114 4.805214 5.411459 2.564164 5.211197 47 H 3.539533 4.577298 6.402700 3.901767 5.932277 48 H 4.648263 3.725635 4.679558 3.268537 5.181229 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844690 6.685055 0.000000 9 N 9.800609 12.008825 7.607230 0.000000 10 C 1.318834 1.356036 6.146609 10.855186 0.000000 11 C 2.201665 1.318032 5.759848 11.721624 2.082381 12 C 2.439070 3.586825 3.289166 9.913003 3.466703 13 C 3.202032 4.418098 2.955677 9.964662 4.225425 14 C 4.645018 5.818810 2.463787 10.009263 5.716108 15 C 5.693734 6.888561 3.133572 10.287201 6.728299 16 C 4.967979 6.462354 1.301272 8.865906 6.185771 17 C 6.454863 8.095338 2.300780 7.744556 7.708680 18 C 5.732445 7.613921 1.376304 6.844106 7.037352 19 C 8.875106 11.091629 6.465482 1.159261 9.984234 20 C 6.211043 8.284319 2.455643 5.378069 7.506474 21 C 7.213178 9.245015 3.729029 4.819456 8.466461 22 C 7.956914 10.070581 4.867339 3.501111 9.165559 23 C 7.822237 10.031962 5.070938 2.586498 9.002259 24 C 6.908621 9.155168 4.228779 3.502167 8.105179 25 C 6.045262 8.245297 2.849416 4.821269 7.313438 26 C 3.632368 4.166418 4.412011 11.316105 4.266769 27 C 4.012301 4.538966 5.170779 11.532298 4.476986 28 C 4.977512 4.960443 6.513291 12.857303 5.135846 29 C 5.566538 5.072350 7.180493 13.915875 5.588289 30 C 5.295711 4.731795 6.659308 13.745451 5.415131 31 C 4.379637 4.266365 5.336991 12.507547 4.775099 32 H 2.094259 2.144530 6.876230 10.879756 1.077355 33 H 3.224549 2.146541 6.090051 12.472446 3.140075 34 H 3.485810 5.403763 1.970504 8.147482 4.730775 35 H 5.066322 5.870414 3.315024 10.915241 6.009327 36 H 7.341727 8.952962 3.340348 7.705037 8.574211 37 H 7.604034 9.498315 4.074762 5.620175 8.837447 38 H 8.823272 10.887650 5.825357 3.481972 9.999552 39 H 7.091706 9.350298 4.862273 3.484481 8.222519 40 H 5.509751 7.694816 2.492166 5.633037 6.771691 41 H 3.961267 4.908540 4.923704 10.758072 4.542987 42 H 6.478346 5.758536 8.249022 14.924085 6.354980 43 H 6.050893 5.203921 7.413685 14.634334 6.074990 44 H 3.282403 3.901271 3.764683 10.637429 4.106548 45 H 2.613200 4.194675 2.693770 8.933671 3.810658 46 H 5.622782 7.070274 2.925512 9.532143 6.709255 47 H 6.653951 7.842346 3.442658 10.483821 7.719861 48 H 5.885553 6.796038 4.133436 11.228573 6.765419 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436327 1.547783 0.000000 14 C 4.696379 2.529180 1.560433 0.000000 15 C 5.865370 3.896805 2.549785 1.529047 0.000000 16 C 5.366272 2.891888 2.504236 1.499542 2.477738 17 C 7.055563 4.643972 4.773105 3.903976 4.683665 18 C 6.702915 4.263230 4.239922 3.656832 4.326626 19 C 10.730891 8.838377 8.884823 8.882449 9.191998 20 C 7.543669 5.242787 5.251824 4.913122 5.438548 21 C 8.526963 6.306709 6.508816 6.130938 6.726421 22 C 9.481638 7.379011 7.568508 7.321341 7.830215 23 C 9.563741 7.550153 7.588015 7.508991 7.869155 24 C 8.701034 6.691040 6.546010 6.559004 6.807625 25 C 7.655372 5.490838 5.291790 5.200812 5.507428 26 C 3.285407 2.527528 1.516868 2.516052 3.004686 27 C 4.012978 3.634663 2.525448 3.555498 3.569368 28 C 4.594283 4.770251 3.793312 4.696534 4.573526 29 C 4.610236 5.105789 4.333937 5.072114 5.081785 30 C 3.982736 4.384467 3.832074 4.406080 4.702691 31 C 3.267995 3.082674 2.547075 3.133268 3.707957 32 H 3.122398 4.452602 5.121440 6.637237 7.566268 33 H 1.077265 2.825045 3.696290 4.708099 5.894021 34 H 4.693618 2.632544 1.919702 2.485207 3.015903 35 H 4.637687 2.754618 2.157689 1.089726 2.154199 36 H 7.921216 5.584558 5.822977 4.937064 5.689257 37 H 8.699795 6.482665 6.813185 6.306007 7.011217 38 H 10.306133 8.250301 8.534669 8.253746 8.806876 39 H 9.006968 7.137763 6.876265 7.026593 7.142749 40 H 7.115742 4.987042 4.558888 4.567112 4.734443 41 H 4.517787 3.892139 2.721474 3.781401 3.656760 42 H 5.433612 6.152779 5.413272 6.115519 6.038225 43 H 4.441309 5.042810 4.676274 5.094426 5.453784 44 H 2.642311 1.086435 2.182589 2.664603 4.135035 45 H 3.274045 1.087406 2.157157 2.844984 4.211325 46 H 6.178748 4.173371 2.770776 2.157402 1.088295 47 H 6.753105 4.686828 3.498804 2.163998 1.088418 48 H 5.816566 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598629 5.684847 0.000000 20 C 3.586408 2.530903 1.466113 4.218809 0.000000 21 C 4.713986 3.015914 2.496426 3.708662 1.398727 22 C 5.964502 4.393016 3.763986 2.446815 2.417087 23 C 6.305803 5.195763 4.257615 1.427237 2.791573 24 C 5.520898 4.937781 3.753298 2.446975 2.417452 25 C 4.140235 3.760637 2.478907 3.709736 1.398107 26 C 3.835227 6.192166 5.724319 10.263400 6.737372 27 C 4.829024 7.189605 6.533420 10.541576 7.367427 28 C 6.072253 8.468132 7.877782 11.884957 8.743562 29 C 6.522444 8.910950 8.509080 12.905201 9.520550 30 C 5.828073 8.133092 7.910506 12.686971 9.048359 31 C 4.498946 6.780103 6.559992 11.430302 7.715591 32 H 7.055002 8.491527 7.722557 10.091736 8.026210 33 H 5.476279 7.188350 7.020927 11.444593 8.013679 34 H 2.477799 4.222200 3.211616 7.092535 3.809386 35 H 2.117408 4.259053 4.326419 9.774867 5.691085 36 H 3.478919 1.076091 2.207046 6.598469 2.933860 37 H 4.824920 2.719832 2.721745 4.570932 2.155494 38 H 6.851602 5.051567 4.634997 2.666802 3.396735 39 H 6.157437 5.875397 4.619373 2.667673 3.397083 40 H 3.755498 4.031171 2.676362 4.581131 2.144024 41 H 4.849691 7.105764 6.273072 9.809508 6.926055 42 H 7.579714 9.970715 9.581140 13.927796 10.589095 43 H 6.472937 8.681433 8.600557 13.558814 9.809218 44 H 3.045687 4.663154 4.600421 9.538688 5.745185 45 H 2.629423 3.927533 3.453224 7.856547 4.313488 46 H 2.745257 4.784262 4.142030 8.473467 5.015604 47 H 2.699371 4.527236 4.395821 9.380069 5.560176 48 H 3.427709 5.714054 5.375587 10.151009 6.475635 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782291 2.404397 1.382375 0.000000 26 C 8.015907 9.055263 9.003813 7.891232 6.680180 27 C 8.708983 9.622367 9.375605 8.147234 7.054313 28 C 10.085917 11.003948 10.739466 9.492787 8.420480 29 C 10.820845 11.835730 11.699300 10.512295 9.362629 30 C 10.278483 11.387188 11.411155 10.322174 9.090531 31 C 8.922160 10.050146 10.129319 9.089878 7.830301 32 H 8.945945 9.509483 9.230370 8.339587 7.699752 33 H 8.978982 10.029801 10.218208 9.385254 8.257439 34 H 5.153459 6.031268 5.848694 4.709237 3.525521 35 H 6.801672 8.063661 8.378197 7.512119 6.140204 36 H 2.910888 4.235712 5.266984 5.287550 4.292789 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290062 9.091661 8.712556 7.427754 6.432360 42 H 11.895514 12.901771 12.739636 11.533222 10.403170 43 H 10.988157 12.147116 12.256035 11.217127 9.955623 44 H 6.706025 7.876834 8.209108 7.450266 6.202366 45 H 5.305790 6.352946 6.569262 5.800803 4.634847 46 H 6.365133 7.340227 7.213021 6.060450 4.840777 47 H 6.750591 7.895016 8.042833 7.080943 5.780484 48 H 7.781877 8.869210 8.853075 7.736159 6.466588 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380329 32 H 5.149610 5.149218 5.730168 6.281001 6.275865 33 H 3.380938 4.288251 4.716024 4.429903 3.545430 34 H 3.182047 3.591199 4.972927 5.854773 5.615181 35 H 2.708616 3.937671 4.875911 4.948123 4.036923 36 H 7.235135 8.258242 9.529979 9.937618 9.111299 37 H 8.323993 9.154087 10.513240 11.133272 10.468560 38 H 10.034910 10.648851 12.031294 12.830913 12.334179 39 H 8.109398 8.183261 9.480726 10.594541 10.544409 40 H 5.853433 6.107319 7.455472 8.452926 8.277086 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371301 2.159251 1.079847 44 H 2.896234 4.194363 5.172798 5.233397 4.260445 45 H 3.444034 4.433390 5.669201 6.124976 5.452126 46 H 3.360003 3.612948 4.718061 5.485958 5.324531 47 H 3.996495 4.612450 5.524010 5.913599 5.448415 48 H 2.664219 3.039707 3.796371 4.215549 3.950412 31 32 33 34 35 31 C 0.000000 32 H 5.733466 0.000000 33 H 2.923019 4.152120 0.000000 34 H 4.416674 5.373888 5.236187 0.000000 35 H 2.802293 7.008354 4.401449 3.493624 0.000000 36 H 7.761631 9.337905 8.024362 5.258290 5.199079 37 H 9.094273 9.389672 9.049114 5.699773 6.827040 38 H 10.982667 10.326611 10.833210 7.060555 8.936074 39 H 9.384638 8.349601 9.759150 4.970021 8.039362 40 H 7.073596 7.171849 7.730690 2.701219 5.585705 41 H 3.358152 5.069543 4.986192 3.153182 4.414158 42 H 3.376682 6.966368 5.203480 6.903965 5.945638 43 H 2.129215 6.955943 3.776913 6.532769 4.528225 44 H 2.969390 5.152375 2.546127 3.532446 2.452457 45 H 4.131318 4.677438 3.708978 2.391548 3.254605 46 H 4.352974 7.437633 6.384556 2.558646 3.053945 47 H 4.501068 8.581886 6.690660 3.844833 2.509811 48 H 3.199777 7.601560 5.768441 3.657287 2.478300 36 37 38 39 40 36 H 0.000000 37 H 2.266493 0.000000 38 H 4.687850 2.450183 0.000000 39 H 6.302268 4.943056 4.290438 0.000000 40 H 4.766383 4.285162 4.942096 2.466783 0.000000 41 H 8.179015 8.846177 10.141883 7.359698 5.433501 42 H 10.992789 12.211357 13.901706 11.576829 9.474481 43 H 9.606765 11.093465 13.060329 11.493233 9.188465 44 H 5.523672 6.713994 8.682909 7.990008 5.784088 45 H 4.824714 5.494389 7.201963 6.325309 4.279360 46 H 5.801816 6.805603 8.361166 6.284920 3.967197 47 H 5.430301 6.940084 8.820112 7.494082 5.126255 48 H 6.718570 8.074007 9.858519 7.989560 5.623316 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653856 6.242870 4.712691 0.000000 45 H 4.477375 7.181868 6.118685 1.767529 0.000000 46 H 3.373986 6.437831 6.188009 4.650856 4.329036 47 H 4.722755 6.817270 6.074885 4.768517 4.904862 48 H 3.317558 5.104881 4.705940 4.427622 4.775499 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390044 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4045987967 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3647536467 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000033 -0.000006 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= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 104. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 3434 3354. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2529. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 1365 9. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000005 0.000004314 0.000001513 2 9 0.000002396 0.000003491 0.000001611 3 9 -0.000001739 -0.000001438 -0.000000806 4 8 -0.000000678 -0.000001007 -0.000000468 5 7 0.000003641 -0.000000898 0.000000344 6 7 0.000003509 -0.000002807 -0.000000194 7 7 0.000005821 -0.000002256 0.000000265 8 7 -0.000001208 0.000000898 -0.000000096 9 7 -0.000003171 -0.000006377 -0.000002663 10 6 0.000004896 -0.000003623 -0.000000447 11 6 0.000005044 -0.000000852 0.000000610 12 6 0.000002601 0.000000546 0.000000654 13 6 0.000000074 0.000000779 0.000000302 14 6 -0.000000790 0.000002608 0.000000664 15 6 -0.000003088 0.000002757 0.000000404 16 6 -0.000000692 0.000002444 0.000000737 17 6 -0.000000425 0.000003009 0.000000948 18 6 -0.000001045 0.000001118 0.000000238 19 6 -0.000003217 -0.000004789 -0.000002554 20 6 -0.000001485 -0.000000461 -0.000000429 21 6 -0.000000946 -0.000000413 -0.000000182 22 6 -0.000001255 -0.000002000 -0.000000928 23 6 -0.000002273 -0.000003587 -0.000001496 24 6 -0.000002932 -0.000003579 -0.000001539 25 6 -0.000002317 -0.000002099 -0.000001158 26 6 0.000000342 0.000000816 0.000000342 27 6 -0.000000803 -0.000000395 -0.000000181 28 6 -0.000000724 -0.000000163 -0.000000261 29 6 0.000000275 0.000001229 0.000000484 30 6 0.000001279 0.000002511 0.000001180 31 6 0.000001360 0.000002342 0.000000968 32 1 0.000005166 -0.000005173 -0.000000810 33 1 0.000005441 0.000000861 0.000001193 34 1 -0.000001032 -0.000000912 -0.000000513 35 1 0.000000030 0.000003748 0.000001311 36 1 -0.000000123 0.000003485 0.000001182 37 1 -0.000000192 0.000000799 0.000000232 38 1 -0.000001030 -0.000001849 -0.000000861 39 1 -0.000003706 -0.000004761 -0.000002292 40 1 -0.000002863 -0.000002079 -0.000001234 41 1 -0.000001562 -0.000001515 -0.000000776 42 1 0.000000280 0.000001333 0.000000486 43 1 0.000002190 0.000003625 0.000001625 44 1 0.000003231 0.000001834 0.000001204 45 1 0.000002341 -0.000000011 0.000000400 46 1 -0.000003791 0.000001488 -0.000000170 47 1 -0.000003744 0.000004076 0.000000705 48 1 -0.000003083 0.000002935 0.000000454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006377 RMS 0.000002236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000417 RMS 0.000000058 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= -1.18D-11 DEPred=-1.07D-11 R= 1.10D+00 Trust test= 1.10D+00 RLast= 9.52D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-5.71702348D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052723D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003464 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 -0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65389 R6 1.83695 -0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 -0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 -0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 -0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05306 R20 2.05490 -0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 -0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 -0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 -0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 -0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 -0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 -0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 -0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 -0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 -0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85595 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.867325D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901832 8.101502 6.704218 2 9 0 -1.704640 11.027356 3.033223 3 9 0 2.317927 9.179425 -0.077763 4 8 0 1.178727 8.316932 4.486463 5 7 0 1.080390 11.284874 4.982751 6 7 0 2.362966 11.070308 5.339920 7 7 0 2.165396 13.019798 4.214690 8 7 0 -0.479053 7.325834 6.511565 9 7 0 3.573589 4.012729 12.031470 10 6 0 2.969499 12.137818 4.858401 11 6 0 0.983847 12.443665 4.310721 12 6 0 0.046608 10.313071 5.239225 13 6 0 0.063792 9.133637 4.237092 14 6 0 -1.256566 8.316980 4.394175 15 6 0 -1.258381 7.086945 3.485882 16 6 0 -1.425892 7.893493 5.822675 17 6 0 -2.170073 7.374682 8.070942 18 6 0 -0.876427 7.028224 7.795206 19 6 0 2.818877 4.523956 11.315270 20 6 0 0.069653 6.386337 8.713030 21 6 0 -0.205996 6.278560 10.080085 22 6 0 0.689036 5.667108 10.935952 23 6 0 1.889062 5.153196 10.434074 24 6 0 2.177868 5.258785 9.070985 25 6 0 1.273039 5.869957 8.223216 26 6 0 0.190192 9.631060 2.809688 27 6 0 1.219914 9.176782 1.992230 28 6 0 1.314259 9.633866 0.690922 29 6 0 0.417199 10.536710 0.151813 30 6 0 -0.612069 11.000263 0.959331 31 6 0 -0.703523 10.541390 2.257938 32 1 0 4.029046 12.287955 4.982949 33 1 0 0.047288 12.817202 3.931476 34 1 0 1.001542 7.861383 5.326704 35 1 0 -2.084785 8.971395 4.123438 36 1 0 -2.727142 7.231322 8.980389 37 1 0 -1.121341 6.686735 10.484316 38 1 0 0.469744 5.590266 11.990835 39 1 0 3.104886 4.860980 8.684474 40 1 0 1.490033 5.946636 7.168354 41 1 0 1.939325 8.473087 2.379010 42 1 0 0.526703 10.868967 -0.869557 43 1 0 -1.338854 11.711791 0.596591 44 1 0 -0.907949 10.830821 5.206100 45 1 0 0.197090 9.919378 6.241628 46 1 0 -0.405999 6.452288 3.720494 47 1 0 -2.172316 6.512832 3.626491 48 1 0 -1.194021 7.384733 2.440873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844595 0.000000 3 F 8.625721 5.410557 0.000000 4 O 4.649280 4.215698 4.782660 0.000000 5 N 5.381022 3.409306 5.619005 3.010756 0.000000 6 N 6.196225 4.676335 5.738359 3.116390 1.348558 7 N 7.487602 4.510307 5.761674 4.812934 2.185662 8 N 2.551202 5.225150 7.394467 2.798490 4.521409 9 N 9.328920 12.571123 13.225164 9.010475 10.429984 10 C 7.360124 5.139258 5.791576 4.236080 2.076466 11 C 6.299342 3.296346 5.629727 4.135069 1.343035 12 C 3.966174 2.905774 5.891893 2.415142 1.441834 13 C 3.993362 2.857066 4.868387 1.404376 2.493452 14 C 2.844228 3.065795 5.789563 2.437041 3.823111 15 C 3.753391 3.991352 5.465164 2.907494 5.033197 16 C 1.731700 4.204740 7.105278 2.957837 4.299812 17 C 1.712212 6.239973 9.476320 4.995076 5.949120 18 C 2.538591 6.273395 8.764429 4.102707 5.464257 19 C 8.172340 11.460747 12.317692 7.981814 9.425134 20 C 3.975781 7.546349 9.493899 4.777144 6.239570 21 C 4.689043 8.628747 10.861265 6.112366 7.259530 22 C 6.060378 9.844546 11.674399 6.989798 8.194697 23 C 6.749593 10.109058 11.264687 6.774060 8.244292 24 C 6.283787 9.208955 9.954427 5.600749 7.364229 25 C 4.971588 7.899453 8.997256 4.467651 6.313403 26 C 5.202646 2.364317 3.615052 2.348555 2.872239 27 C 6.351996 3.614043 2.343183 2.638606 3.661522 28 C 7.502219 4.067178 1.343407 4.019803 4.604381 29 C 7.738231 3.611849 2.346847 4.929151 4.933309 30 C 6.830048 2.344242 3.602206 4.779945 4.374166 31 C 5.527660 1.356269 4.054578 3.668433 3.340617 32 H 8.278057 6.185928 6.180752 4.913232 3.114602 33 H 6.214760 2.660763 5.870538 4.673392 2.126149 34 H 4.146267 4.754667 5.716500 0.972072 3.441629 35 H 2.843362 2.357977 6.089108 3.348226 4.013594 36 H 2.443089 7.129107 10.549784 6.052250 6.849065 37 H 4.411445 8.642917 11.384181 6.627374 7.500514 38 H 6.754417 10.701809 12.725915 8.015795 9.050673 39 H 7.106550 9.648439 9.800259 5.768621 7.685555 40 H 4.913995 7.288276 7.977628 3.592736 5.782859 41 H 6.502484 4.497862 2.584180 2.245941 3.927262 42 H 8.762179 4.498407 2.586498 5.968665 5.893136 43 H 7.264998 2.557230 4.498852 5.744074 5.027266 44 H 3.697176 2.322658 6.407230 3.345404 2.051716 45 H 3.622427 3.890766 6.706727 2.571390 2.056592 46 H 4.225127 4.805211 5.411451 2.564169 5.211193 47 H 3.539558 4.577294 6.402695 3.901771 5.932278 48 H 4.648278 3.725629 4.679553 3.268541 5.181234 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844678 6.685057 0.000000 9 N 9.800605 12.008845 7.607228 0.000000 10 C 1.318834 1.356036 6.146598 10.855179 0.000000 11 C 2.201665 1.318032 5.759861 11.721664 2.082381 12 C 2.439069 3.586824 3.289187 9.913046 3.466702 13 C 3.202050 4.418087 2.955683 9.964672 4.225431 14 C 4.645025 5.818809 2.463786 10.009258 5.716112 15 C 5.693750 6.888553 3.133557 10.287167 6.728306 16 C 4.967961 6.462350 1.301272 8.865905 6.185756 17 C 6.454809 8.095326 2.300780 7.744557 7.708637 18 C 5.732411 7.613918 1.376304 6.844106 7.037324 19 C 8.875098 11.091646 6.465481 1.159261 9.984225 20 C 6.211017 8.284323 2.455643 5.378069 7.506451 21 C 7.213152 9.245034 3.729032 4.819455 8.466444 22 C 7.956895 10.070604 4.867341 3.501110 9.165547 23 C 7.822225 10.031976 5.070937 2.586497 9.002246 24 C 6.908611 9.155167 4.228776 3.502166 8.105162 25 C 6.045244 8.245290 2.849412 4.821268 7.313416 26 C 3.632417 4.166414 4.412012 11.316107 4.266803 27 C 4.012361 4.538947 5.170773 11.532284 4.477021 28 C 4.977583 4.960435 6.513284 12.857285 5.135901 29 C 5.566614 5.072365 7.180490 13.915867 5.588358 30 C 5.295781 4.731828 6.659311 13.745458 5.415201 31 C 4.379694 4.266390 5.336997 12.507559 4.775153 32 H 2.094258 2.144530 6.876211 10.879726 1.077355 33 H 3.224549 2.146541 6.090076 12.472508 3.140075 34 H 3.485806 5.403737 1.970500 8.147481 4.730757 35 H 5.066335 5.870429 3.315026 10.915243 6.009342 36 H 7.341663 8.952948 3.340348 7.705040 8.574160 37 H 7.604006 9.498344 4.074767 5.620174 8.837432 38 H 8.823254 10.887682 5.825359 3.481972 9.999542 39 H 7.091701 9.350290 4.862269 3.484479 8.222502 40 H 5.509736 7.694795 2.492160 5.633036 6.771665 41 H 3.961314 4.908504 4.923693 10.758048 4.543004 42 H 6.478426 5.758555 8.249018 14.924074 6.355056 43 H 6.050962 5.203969 7.413690 14.634347 6.075066 44 H 3.282399 3.901277 3.764721 10.637492 4.106548 45 H 2.613184 4.194677 2.693790 8.933728 3.810650 46 H 5.622794 7.070254 2.925491 9.532098 6.709253 47 H 6.653961 7.842343 3.442639 10.483778 7.719866 48 H 5.885582 6.796033 4.133422 11.228538 6.765438 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436308 1.547783 0.000000 14 C 4.696376 2.529180 1.560433 0.000000 15 C 5.865356 3.896806 2.549785 1.529047 0.000000 16 C 5.366276 2.891889 2.504234 1.499542 2.477738 17 C 7.055570 4.643966 4.773100 3.903977 4.683668 18 C 6.702930 4.263244 4.239924 3.656831 4.326617 19 C 10.730929 8.838418 8.884832 8.882445 9.191967 20 C 7.543693 5.242813 5.251829 4.913120 5.438529 21 C 8.527005 6.306743 6.508826 6.130940 6.726404 22 C 9.481684 7.379050 7.568519 7.321342 7.830192 23 C 9.563776 7.550192 7.588024 7.508988 7.869127 24 C 8.701052 6.691073 6.546015 6.558997 6.807595 25 C 7.655383 5.490864 5.291792 5.200805 5.507402 26 C 3.285382 2.527530 1.516868 2.516051 3.004684 27 C 4.012936 3.634664 2.525448 3.555497 3.569365 28 C 4.594245 4.770254 3.793312 4.696532 4.573520 29 C 4.610215 5.105792 4.333937 5.072112 5.081778 30 C 3.982734 4.384470 3.832074 4.406079 4.702684 31 C 3.267995 3.082678 2.547075 3.133267 3.707952 32 H 3.122399 4.452601 5.121452 6.637243 7.566281 33 H 1.077265 2.825046 3.696259 4.708092 5.893995 34 H 4.693596 2.632550 1.919703 2.485203 3.015897 35 H 4.637698 2.754616 2.157689 1.089726 2.154199 36 H 7.921222 5.584547 5.822970 4.937065 5.689262 37 H 8.699847 6.482699 6.813198 6.306013 7.011207 38 H 10.306189 8.250343 8.534682 8.253748 8.806854 39 H 9.006977 7.137793 6.876267 7.026583 7.142715 40 H 7.115735 4.987060 4.558885 4.567101 4.734415 41 H 4.517736 3.892139 2.721473 3.781399 3.656758 42 H 5.433593 6.152782 5.413272 6.115517 6.038217 43 H 4.441323 5.042815 4.676275 5.094424 5.453777 44 H 2.642321 1.086435 2.182589 2.664612 4.135041 45 H 3.274052 1.087406 2.157156 2.844975 4.211319 46 H 6.178725 4.173373 2.770777 2.157402 1.088295 47 H 6.753097 4.686827 3.498804 2.163998 1.088418 48 H 5.816548 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598631 5.684846 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713989 3.015915 2.496427 3.708661 1.398727 22 C 5.964504 4.393017 3.763987 2.446814 2.417087 23 C 6.305803 5.195765 4.257615 1.427236 2.791573 24 C 5.520895 4.937783 3.753298 2.446974 2.417452 25 C 4.140232 3.760639 2.478907 3.709735 1.398107 26 C 3.835226 6.192163 5.724319 10.263402 6.737374 27 C 4.829020 7.189598 6.533413 10.541563 7.367418 28 C 6.072250 8.468127 7.877775 11.884941 8.743553 29 C 6.522442 8.910948 8.509077 12.905194 9.520547 30 C 5.828073 8.133094 7.910510 12.686977 9.048364 31 C 4.498947 6.780105 6.559998 11.430314 7.715600 32 H 7.054983 8.491468 7.722514 10.091703 8.026169 33 H 5.476295 7.188386 7.020964 11.444651 8.013725 34 H 2.477792 4.222187 3.211608 7.092534 3.809381 35 H 2.117409 4.259055 4.326421 9.774868 5.691088 36 H 3.478919 1.076091 2.207046 6.598472 2.933861 37 H 4.824926 2.719832 2.721747 4.570931 2.155494 38 H 6.851604 5.051568 4.634997 2.666802 3.396735 39 H 6.157432 5.875399 4.619372 2.667672 3.397083 40 H 3.755492 4.031173 2.676362 4.581130 2.144025 41 H 4.849685 7.105754 6.273059 9.809484 6.926038 42 H 7.579712 9.970714 9.581138 13.927786 10.589090 43 H 6.472939 8.681438 8.600564 13.558827 9.809227 44 H 3.045706 4.663172 4.600457 9.538749 5.745233 45 H 2.629410 3.927509 3.453232 7.856601 4.313518 46 H 2.745254 4.784262 4.142015 8.473424 5.015577 47 H 2.699371 4.527243 4.395810 9.380029 5.560153 48 H 3.427709 5.714058 5.375579 10.150976 6.475617 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398588 0.000000 24 C 2.782271 2.421044 1.397344 0.000000 25 C 2.408830 2.782291 2.404397 1.382375 0.000000 26 C 8.015915 9.055271 9.003816 7.891228 6.680175 27 C 8.708979 9.622360 9.375593 8.147217 7.054297 28 C 10.085913 11.003941 10.739452 9.492766 8.420461 29 C 10.820850 11.835733 11.699295 10.512282 9.362616 30 C 10.278498 11.387202 11.411161 10.322172 9.090527 31 C 8.922177 10.050163 10.129331 9.089881 7.830302 32 H 8.945904 9.509444 9.230335 8.339552 7.699714 33 H 8.979053 10.029874 10.218264 9.385286 8.257464 34 H 5.153456 6.031266 5.848692 4.709235 3.525517 35 H 6.801680 8.063668 8.378200 7.512117 6.140201 36 H 2.910888 4.235713 5.266987 5.287555 4.292793 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398984 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290048 9.091644 8.712535 7.427729 6.432337 42 H 11.895517 12.901772 12.739629 11.533206 10.403155 43 H 10.988177 12.147137 12.256047 11.217129 9.955622 44 H 6.706083 7.876896 8.209166 7.450314 6.202408 45 H 5.305825 6.352990 6.569312 5.800850 4.634885 46 H 6.365107 7.340194 7.212982 6.060410 4.840742 47 H 6.750568 7.894986 8.042797 7.080907 5.780453 48 H 7.781862 8.869189 8.853046 7.736128 6.466561 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385749 1.380328 32 H 5.149656 5.149274 5.730250 6.281097 6.275954 33 H 3.380877 4.288168 4.715934 4.429823 3.545372 34 H 3.182046 3.591195 4.972923 5.854769 5.615180 35 H 2.708619 3.937673 4.875914 4.948125 4.036926 36 H 7.235132 8.258235 9.529974 9.937616 9.111301 37 H 8.324006 9.154088 10.513244 11.133284 10.468582 38 H 10.034920 10.648848 12.031290 12.830920 12.334199 39 H 8.109391 8.183239 9.480699 10.594520 10.544400 40 H 5.853421 6.107297 7.455447 8.452905 8.277073 41 H 2.141461 1.078118 2.141906 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400768 3.862819 3.371302 2.159251 1.079847 44 H 2.896227 4.194355 5.172789 5.233387 4.260435 45 H 3.444037 4.433397 5.669209 6.124981 5.452129 46 H 3.360000 3.612943 4.718054 5.485949 5.324524 47 H 3.996493 4.612447 5.524005 5.913592 5.448408 48 H 2.664217 3.039704 3.796366 4.215540 3.950403 31 32 33 34 35 31 C 0.000000 32 H 5.733532 0.000000 33 H 2.922973 4.152120 0.000000 34 H 4.416674 5.373870 5.236163 0.000000 35 H 2.802296 7.008371 4.401456 3.493621 0.000000 36 H 7.761632 9.337834 8.024403 5.258277 5.199081 37 H 9.094297 9.389632 9.049201 5.699771 6.827053 38 H 10.982690 10.326574 10.833298 7.060554 8.936083 39 H 9.384636 8.349569 9.759168 4.970019 8.039356 40 H 7.073588 7.171813 7.730690 2.701214 5.585696 41 H 3.358152 5.069581 4.986110 3.153176 4.414159 42 H 3.376682 6.966474 5.203400 6.903961 5.945641 43 H 2.129215 6.956038 3.776875 6.532769 4.528227 44 H 2.969381 5.152374 2.546145 3.532458 2.452461 45 H 4.131319 4.677426 3.708993 2.391562 3.254590 46 H 4.352969 7.437636 6.384521 2.558639 3.053945 47 H 4.501063 8.581895 6.690646 3.844827 2.509811 48 H 3.199771 7.601589 5.768402 3.657282 2.478302 36 37 38 39 40 36 H 0.000000 37 H 2.266488 0.000000 38 H 4.687849 2.450182 0.000000 39 H 6.302273 4.943056 4.290438 0.000000 40 H 4.766388 4.285163 4.942096 2.466783 0.000000 41 H 8.179003 8.846169 10.141869 7.359668 5.433473 42 H 10.992788 12.211369 13.901712 11.576806 9.474458 43 H 9.606769 11.093494 13.060356 11.493228 9.188454 44 H 5.523686 6.714056 8.682976 7.990052 5.784118 45 H 4.824685 5.494419 7.202008 6.325358 4.279392 46 H 5.801818 6.805583 8.361134 6.284877 3.967161 47 H 5.430311 6.940068 8.820082 7.494042 5.126224 48 H 6.718576 8.073998 9.858499 7.989523 5.623286 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517984 0.000000 44 H 4.653850 6.242859 4.712682 0.000000 45 H 4.477383 7.181874 6.118686 1.767529 0.000000 46 H 3.373982 6.437821 6.188001 4.650863 4.329035 47 H 4.722754 6.817262 6.074877 4.768524 4.904853 48 H 3.317559 5.104872 4.705930 4.427622 4.775495 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390041 0.0703933 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4041311277 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3642859823 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000054 0.000011 -0.000007 Rot= 1.000000 -0.000000 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1632. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1340 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1632. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2362 72. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000013 0.000004307 0.000001400 2 9 0.000002385 0.000003638 0.000001667 3 9 -0.000001805 -0.000001398 -0.000000784 4 8 -0.000000951 -0.000000848 -0.000000415 5 7 0.000003964 -0.000000961 0.000000287 6 7 0.000003780 -0.000002979 -0.000000517 7 7 0.000005729 -0.000002372 0.000000213 8 7 -0.000001187 0.000000844 0.000000374 9 7 -0.000003327 -0.000006228 -0.000002781 10 6 0.000004785 -0.000003716 -0.000000154 11 6 0.000005075 -0.000000208 0.000000745 12 6 0.000002258 0.000000278 0.000000532 13 6 0.000000659 0.000000473 0.000000256 14 6 -0.000000871 0.000002480 0.000000843 15 6 -0.000002912 0.000002848 0.000000439 16 6 -0.000000811 0.000002400 0.000000662 17 6 -0.000000309 0.000002803 0.000000870 18 6 -0.000000940 0.000001159 0.000000156 19 6 -0.000002590 -0.000005273 -0.000001974 20 6 -0.000001452 -0.000000430 -0.000000354 21 6 -0.000000979 -0.000000400 -0.000000466 22 6 -0.000001515 -0.000001812 -0.000000920 23 6 -0.000002485 -0.000003409 -0.000001726 24 6 -0.000002902 -0.000003564 -0.000001843 25 6 -0.000002583 -0.000002008 -0.000001100 26 6 0.000000244 0.000000975 0.000000372 27 6 -0.000000620 -0.000000376 -0.000000459 28 6 -0.000000751 -0.000000248 -0.000000046 29 6 0.000000339 0.000001262 0.000000439 30 6 0.000001459 0.000002502 0.000000897 31 6 0.000001196 0.000002252 0.000001098 32 1 0.000005134 -0.000005143 -0.000000893 33 1 0.000005324 0.000000680 0.000001273 34 1 -0.000001001 -0.000000932 -0.000000465 35 1 -0.000000064 0.000003886 0.000001253 36 1 -0.000000134 0.000003516 0.000001155 37 1 -0.000000166 0.000000830 0.000000252 38 1 -0.000001004 -0.000001851 -0.000000762 39 1 -0.000003649 -0.000004801 -0.000002279 40 1 -0.000002852 -0.000002094 -0.000001211 41 1 -0.000001617 -0.000001482 -0.000000842 42 1 0.000000252 0.000001341 0.000000529 43 1 0.000002190 0.000003637 0.000001635 44 1 0.000003021 0.000001864 0.000001160 45 1 0.000002437 0.000000023 0.000000478 46 1 -0.000003832 0.000001518 -0.000000156 47 1 -0.000003805 0.000004026 0.000000717 48 1 -0.000003129 0.000002993 0.000000444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006228 RMS 0.000002237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000322 RMS 0.000000077 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= 5.64D-11 DEPred=-2.87D-11 R=-1.97D+00 Trust test=-1.97D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-1.02650592D-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: 0.43937 0.56063 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001942 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 -0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 -0.00000 -0.00000 0.00000 0.00000 3.23561 R3 2.56298 0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 -0.00000 0.00000 -0.00000 0.00000 2.53867 R5 2.65389 -0.00000 -0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 0.00000 -0.00000 0.00000 -0.00000 1.83695 R7 2.54841 0.00000 -0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 -0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 -0.00000 0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 -0.00000 -0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 -0.00000 -0.00000 0.00000 -0.00000 2.19069 R16 2.03591 -0.00000 -0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 -0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05306 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 0.00000 -0.00000 0.00000 0.00000 2.86647 R23 2.88948 -0.00000 -0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 0.00000 -0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 0.00000 0.00000 -0.00000 0.00000 2.05928 R26 2.05658 -0.00000 -0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 -0.00000 -0.00000 0.00000 -0.00000 2.58387 R30 2.03352 -0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 -0.00000 -0.00000 0.00000 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0.00088 D98 -3.13377 -0.00000 -0.00000 -0.00000 -0.00000 -3.13377 D99 3.13999 -0.00000 -0.00000 -0.00000 -0.00000 3.13999 D100 0.00534 -0.00000 -0.00000 -0.00000 -0.00000 0.00534 D101 3.13375 0.00000 0.00000 0.00000 0.00000 3.13375 D102 -0.01043 0.00000 0.00000 0.00000 0.00000 -0.01043 D103 -0.00195 0.00000 -0.00000 0.00000 -0.00000 -0.00195 D104 3.13706 0.00000 -0.00000 0.00000 -0.00000 3.13706 D105 0.02911 0.00000 -0.00000 -0.00000 -0.00000 0.02911 D106 -3.13400 -0.00000 -0.00000 -0.00000 -0.00000 -3.13400 D107 -3.11849 0.00000 0.00000 0.00000 0.00000 -3.11849 D108 0.00158 -0.00000 0.00000 -0.00000 0.00000 0.00158 D109 -3.14144 0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D110 -0.00111 0.00000 0.00000 -0.00000 0.00000 -0.00111 D111 0.00276 -0.00000 0.00000 -0.00000 0.00000 0.00276 D112 -3.14010 0.00000 0.00000 -0.00000 0.00000 -3.14010 D113 -3.13831 -0.00000 0.00000 0.00000 0.00000 -3.13831 D114 -0.00169 -0.00000 0.00000 0.00000 0.00000 -0.00169 D115 0.00455 -0.00000 -0.00000 -0.00000 -0.00000 0.00455 D116 3.14117 -0.00000 -0.00000 0.00000 -0.00000 3.14117 D117 -0.00481 0.00000 0.00000 0.00000 0.00000 -0.00481 D118 3.13356 -0.00000 -0.00000 0.00000 -0.00000 3.13356 D119 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D120 -0.00300 -0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D121 3.12212 -0.00000 -0.00000 -0.00000 -0.00000 3.12212 D122 0.00185 0.00000 -0.00000 -0.00000 -0.00000 0.00185 D123 -0.01631 -0.00000 -0.00000 -0.00000 -0.00000 -0.01631 D124 -3.13658 0.00000 0.00000 0.00000 0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.265260D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901837 8.101483 6.704207 2 9 0 -1.704629 11.027361 3.033238 3 9 0 2.317924 9.179437 -0.077770 4 8 0 1.178727 8.316913 4.486453 5 7 0 1.080395 11.284863 4.982750 6 7 0 2.362980 11.070290 5.339882 7 7 0 2.165379 13.019806 4.214702 8 7 0 -0.479053 7.325827 6.511562 9 7 0 3.573588 4.012757 12.031488 10 6 0 2.969500 12.137813 4.858372 11 6 0 0.983834 12.443670 4.310750 12 6 0 0.046620 10.313053 5.239230 13 6 0 0.063797 9.133625 4.237089 14 6 0 -1.256565 8.316974 4.394170 15 6 0 -1.258386 7.086943 3.485872 16 6 0 -1.425892 7.893483 5.822669 17 6 0 -2.170079 7.374666 8.070932 18 6 0 -0.876430 7.028216 7.795201 19 6 0 2.818876 4.523977 11.315284 20 6 0 0.069651 6.386336 8.713030 21 6 0 -0.205994 6.278576 10.080086 22 6 0 0.689038 5.667131 10.935958 23 6 0 1.889061 5.153209 10.434083 24 6 0 2.177863 5.258780 9.070991 25 6 0 1.273033 5.869946 8.223218 26 6 0 0.190195 9.631058 2.809688 27 6 0 1.219915 9.176782 1.992225 28 6 0 1.314259 9.633876 0.690920 29 6 0 0.417203 10.536728 0.151820 30 6 0 -0.612062 11.000279 0.959344 31 6 0 -0.703516 10.541396 2.257947 32 1 0 4.029050 12.287948 4.982896 33 1 0 0.047264 12.817214 3.931537 34 1 0 1.001545 7.861366 5.326695 35 1 0 -2.084781 8.971394 4.123436 36 1 0 -2.727150 7.231302 8.980378 37 1 0 -1.121336 6.686760 10.484314 38 1 0 0.469749 5.590303 11.990843 39 1 0 3.104879 4.860968 8.684482 40 1 0 1.490025 5.946612 7.168354 41 1 0 1.939324 8.473081 2.378998 42 1 0 0.526706 10.868993 -0.869547 43 1 0 -1.338844 11.711813 0.596610 44 1 0 -0.907939 10.830801 5.206117 45 1 0 0.197113 9.919355 6.241629 46 1 0 -0.406007 6.452281 3.720480 47 1 0 -2.172323 6.512833 3.626479 48 1 0 -1.194025 7.384736 2.440864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844593 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649284 4.215698 4.782661 0.000000 5 N 5.381030 3.409291 5.619000 3.010765 0.000000 6 N 6.196248 4.676312 5.738319 3.116388 1.348558 7 N 7.487604 4.510284 5.761685 4.812955 2.185662 8 N 2.551202 5.225144 7.394474 2.798491 4.521405 9 N 9.328919 12.571108 13.225181 9.010476 10.429969 10 C 7.360140 5.139231 5.791548 4.236090 2.076466 11 C 6.299338 3.296331 5.629753 4.135091 1.343035 12 C 3.966182 2.905772 5.891892 2.415143 1.441834 13 C 3.993366 2.857066 4.868387 1.404375 2.493453 14 C 2.844227 3.065795 5.789565 2.437040 3.823111 15 C 3.753385 3.991354 5.465168 2.907492 5.033197 16 C 1.731700 4.204737 7.105281 2.957839 4.299814 17 C 1.712212 6.239967 9.476324 4.995080 5.949125 18 C 2.538591 6.273386 8.764435 4.102710 5.464256 19 C 8.172339 11.460733 12.317708 7.981815 9.425120 20 C 3.975781 7.546338 9.493909 4.777146 6.239564 21 C 4.689042 8.628728 10.861270 6.112365 7.259514 22 C 6.060377 9.844526 11.674407 6.989797 8.194679 23 C 6.749592 10.109044 11.264701 6.774061 8.244280 24 C 6.283786 9.208949 9.954446 5.600753 7.364226 25 C 4.971588 7.899449 8.997273 4.467656 6.313404 26 C 5.202647 2.364317 3.615052 2.348555 2.872233 27 C 6.351998 3.614043 2.343183 2.638607 3.661518 28 C 7.502220 4.067178 1.343407 4.019805 4.604373 29 C 7.738230 3.611850 2.346847 4.929152 4.933296 30 C 6.830047 2.344242 3.602206 4.779945 4.374151 31 C 5.527659 1.356269 4.054578 3.668434 3.340604 32 H 8.278078 6.185897 6.180707 4.913238 3.114602 33 H 6.214741 2.660760 5.870592 4.673419 2.126148 34 H 4.146273 4.754666 5.716503 0.972072 3.441634 35 H 2.843361 2.357976 6.089107 3.348225 4.013589 36 H 2.443089 7.129101 10.549788 6.052254 6.849071 37 H 4.411444 8.642893 11.384181 6.627370 7.500492 38 H 6.754416 10.701785 12.725920 8.015792 9.050650 39 H 7.106550 9.648437 9.800282 5.768627 7.685557 40 H 4.913995 7.288279 7.977649 3.592746 5.782870 41 H 6.502488 4.497863 2.584180 2.245943 3.927264 42 H 8.762178 4.498407 2.586498 5.968667 5.893123 43 H 7.264996 2.557231 4.498852 5.744075 5.027249 44 H 3.697172 2.322661 6.407235 3.345404 2.051715 45 H 3.622448 3.890768 6.706722 2.571387 2.056593 46 H 4.225122 4.805213 5.411458 2.564166 5.211196 47 H 3.539549 4.577296 6.402699 3.901769 5.932278 48 H 4.648272 3.725632 4.679557 3.268538 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844686 6.685057 0.000000 9 N 9.800609 12.008836 7.607229 0.000000 10 C 1.318834 1.356036 6.146605 10.855186 0.000000 11 C 2.201665 1.318032 5.759855 11.721644 2.082381 12 C 2.439070 3.586825 3.289176 9.913023 3.466702 13 C 3.202040 4.418094 2.955680 9.964667 4.225428 14 C 4.645021 5.818810 2.463786 10.009260 5.716110 15 C 5.693741 6.888558 3.133564 10.287184 6.728303 16 C 4.967971 6.462351 1.301272 8.865905 6.185764 17 C 6.454835 8.095327 2.300780 7.744556 7.708656 18 C 5.732428 7.613918 1.376304 6.844106 7.037338 19 C 8.875105 11.091638 6.465481 1.159261 9.984232 20 C 6.211031 8.284320 2.455643 5.378069 7.506464 21 C 7.213161 9.245017 3.729030 4.819456 8.466447 22 C 7.956901 10.070586 4.867340 3.501110 9.165549 23 C 7.822233 10.031969 5.070937 2.586497 9.002255 24 C 6.908624 9.155175 4.228778 3.502166 8.105180 25 C 6.045261 8.245301 2.849415 4.821269 7.313436 26 C 3.632390 4.166417 4.412012 11.316106 4.266785 27 C 4.012328 4.538958 5.170777 11.532292 4.477002 28 C 4.977543 4.960440 6.513288 12.857295 5.135871 29 C 5.566571 5.072357 7.180492 13.915871 5.588320 30 C 5.295742 4.731810 6.659310 13.745454 5.415162 31 C 4.379663 4.266376 5.336994 12.507552 4.775123 32 H 2.094259 2.144530 6.876223 10.879746 1.077355 33 H 3.224549 2.146541 6.090063 12.472475 3.140075 34 H 3.485810 5.403753 1.970503 8.147481 4.730768 35 H 5.066328 5.870420 3.315025 10.915242 6.009334 36 H 7.341693 8.952949 3.340348 7.705038 8.574182 37 H 7.604011 9.498317 4.074764 5.620174 8.837428 38 H 8.823257 10.887656 5.825357 3.481971 9.999539 39 H 7.091716 9.350307 4.862271 3.484480 8.222525 40 H 5.509758 7.694819 2.492164 5.633037 6.771693 41 H 3.961288 4.908525 4.923700 10.758061 4.542996 42 H 6.478381 5.758544 8.249021 14.924080 6.355014 43 H 6.050924 5.203942 7.413688 14.634340 6.075024 44 H 3.282401 3.901273 3.764701 10.637458 4.106548 45 H 2.613193 4.194676 2.693780 8.933698 3.810654 46 H 5.622788 7.070266 2.925501 9.532120 6.709255 47 H 6.653956 7.842345 3.442648 10.483800 7.719864 48 H 5.885566 6.796037 4.133429 11.228555 6.765428 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436319 1.547783 0.000000 14 C 4.696378 2.529180 1.560433 0.000000 15 C 5.865364 3.896805 2.549785 1.529047 0.000000 16 C 5.366273 2.891888 2.504235 1.499542 2.477738 17 C 7.055561 4.643965 4.773101 3.903977 4.683668 18 C 6.702919 4.263235 4.239922 3.656831 4.326622 19 C 10.730909 8.838396 8.884827 8.882447 9.191983 20 C 7.543679 5.242798 5.251826 4.913121 5.438539 21 C 8.526976 6.306720 6.508818 6.130939 6.726414 22 C 9.481654 7.379025 7.568511 7.321341 7.830205 23 C 9.563758 7.550171 7.588019 7.508989 7.869141 24 C 8.701048 6.691059 6.546014 6.559001 6.807609 25 C 7.655383 5.490854 5.291793 5.200809 5.507414 26 C 3.285397 2.527529 1.516868 2.516052 3.004685 27 C 4.012960 3.634663 2.525448 3.555498 3.569368 28 C 4.594267 4.770252 3.793312 4.696533 4.573524 29 C 4.610227 5.105790 4.333937 5.072114 5.081783 30 C 3.982735 4.384468 3.832075 4.406080 4.702688 31 C 3.267995 3.082676 2.547075 3.133268 3.707955 32 H 3.122399 4.452602 5.121446 6.637240 7.566274 33 H 1.077265 2.825045 3.696276 4.708095 5.894009 34 H 4.693609 2.632547 1.919702 2.485205 3.015899 35 H 4.637692 2.754617 2.157689 1.089726 2.154199 36 H 7.921212 5.584548 5.822972 4.937064 5.689262 37 H 8.699807 6.482672 6.813187 6.306008 7.011214 38 H 10.306151 8.250314 8.534672 8.253746 8.806867 39 H 9.006983 7.137783 6.876269 7.026588 7.142730 40 H 7.115750 4.987058 4.558892 4.567107 4.734426 41 H 4.517765 3.892139 2.721474 3.781401 3.656760 42 H 5.433604 6.152780 5.413272 6.115519 6.038222 43 H 4.441315 5.042812 4.676275 5.094425 5.453782 44 H 2.642316 1.086435 2.182589 2.664606 4.135037 45 H 3.274048 1.087406 2.157157 2.844980 4.211322 46 H 6.178739 4.173372 2.770777 2.157402 1.088295 47 H 6.753102 4.686827 3.498804 2.163998 1.088418 48 H 5.816558 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598630 5.684846 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713987 3.015915 2.496426 3.708662 1.398727 22 C 5.964503 4.393017 3.763987 2.446815 2.417087 23 C 6.305803 5.195764 4.257615 1.427237 2.791573 24 C 5.520897 4.937782 3.753298 2.446974 2.417452 25 C 4.140233 3.760637 2.478907 3.709735 1.398107 26 C 3.835226 6.192164 5.724318 10.263401 6.737373 27 C 4.829022 7.189602 6.533417 10.541570 7.367423 28 C 6.072252 8.468130 7.877778 11.884950 8.743558 29 C 6.522444 8.910948 8.509079 12.905197 9.520549 30 C 5.828073 8.133092 7.910507 12.686974 9.048361 31 C 4.498946 6.780102 6.559994 11.430307 7.715595 32 H 7.054993 8.491496 7.722537 10.091724 8.026192 33 H 5.476285 7.188361 7.020941 11.444620 8.013698 34 H 2.477796 4.222193 3.211612 7.092535 3.809383 35 H 2.117408 4.259054 4.326420 9.774867 5.691086 36 H 3.478919 1.076091 2.207046 6.598470 2.933860 37 H 4.824922 2.719832 2.721746 4.570932 2.155494 38 H 6.851602 5.051568 4.634997 2.666802 3.396735 39 H 6.157435 5.875398 4.619372 2.667672 3.397083 40 H 3.755495 4.031172 2.676362 4.581131 2.144024 41 H 4.849689 7.105760 6.273066 9.809497 6.926047 42 H 7.579713 9.970714 9.581139 13.927791 10.589093 43 H 6.472937 8.681434 8.600560 13.558820 9.809222 44 H 3.045694 4.663157 4.600436 9.538716 5.745206 45 H 2.629417 3.927517 3.453226 7.856572 4.313501 46 H 2.745255 4.784264 4.142023 8.473445 5.015591 47 H 2.699371 4.527243 4.395817 9.380050 5.560166 48 H 3.427709 5.714057 5.375584 10.150992 6.475626 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397344 0.000000 25 C 2.408830 2.782291 2.404397 1.382375 0.000000 26 C 8.015909 9.055265 9.003814 7.891232 6.680180 27 C 8.708979 9.622362 9.375600 8.147229 7.054308 28 C 10.085913 11.003943 10.739460 9.492779 8.420473 29 C 10.820846 11.835730 11.699298 10.512291 9.362625 30 C 10.278488 11.387193 11.411158 10.322175 9.090531 31 C 8.922165 10.050152 10.129325 9.089881 7.830303 32 H 8.945920 9.509460 9.230357 8.339581 7.699744 33 H 8.979008 10.029829 10.218233 9.385273 8.257455 34 H 5.153455 6.031265 5.848693 4.709238 3.525521 35 H 6.801675 8.063664 8.378198 7.512118 6.140203 36 H 2.910888 4.235713 5.266985 5.287552 4.292790 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398984 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290054 9.091652 8.712546 7.427745 6.432352 42 H 11.895514 12.901770 12.739633 11.533217 10.403165 43 H 10.988164 12.147124 12.256041 11.217130 9.955625 44 H 6.706046 7.876859 8.209134 7.450291 6.202388 45 H 5.305801 6.352962 6.569285 5.800829 4.634869 46 H 6.365122 7.340212 7.213002 6.060429 4.840758 47 H 6.750583 7.895004 8.042816 7.080924 5.780466 48 H 7.781870 8.869200 8.853060 7.736142 6.466574 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385750 1.380329 32 H 5.149631 5.149244 5.730204 6.281043 6.275905 33 H 3.380911 4.288215 4.715984 4.429867 3.545404 34 H 3.182047 3.591198 4.972926 5.854771 5.615181 35 H 2.708617 3.937672 4.875912 4.948124 4.036924 36 H 7.235132 8.258238 9.529976 9.937616 9.111299 37 H 8.323995 9.154084 10.513238 11.133274 10.468566 38 H 10.034911 10.648847 12.031289 12.830913 12.334185 39 H 8.109398 8.183254 9.480717 10.594535 10.544408 40 H 5.853432 6.107313 7.455465 8.452920 8.277084 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400768 3.862819 3.371302 2.159251 1.079847 44 H 2.896231 4.194359 5.172794 5.233392 4.260440 45 H 3.444035 4.433393 5.669205 6.124978 5.452128 46 H 3.360003 3.612948 4.718060 5.485956 5.324529 47 H 3.996495 4.612450 5.524009 5.913597 5.448412 48 H 2.664218 3.039706 3.796370 4.215546 3.950409 31 32 33 34 35 31 C 0.000000 32 H 5.733496 0.000000 33 H 2.922998 4.152120 0.000000 34 H 4.416674 5.373882 5.236177 0.000000 35 H 2.802294 7.008361 4.401451 3.493623 0.000000 36 H 7.761629 9.337866 8.024374 5.258283 5.199080 37 H 9.094279 9.389642 9.049142 5.699768 6.827045 38 H 10.982674 10.326586 10.833242 7.060552 8.936077 39 H 9.384641 8.349602 9.759167 4.970023 8.039360 40 H 7.073596 7.171848 7.730699 2.701222 5.585702 41 H 3.358152 5.069561 4.986156 3.153180 4.414159 42 H 3.376682 6.966415 5.203445 6.903963 5.945640 43 H 2.129215 6.955985 3.776896 6.532769 4.528225 44 H 2.969386 5.152374 2.546135 3.532451 2.452458 45 H 4.131318 4.677433 3.708984 2.391555 3.254598 46 H 4.352973 7.437636 6.384541 2.558642 3.053945 47 H 4.501066 8.581891 6.690653 3.844830 2.509811 48 H 3.199775 7.601574 5.768424 3.657284 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266493 0.000000 38 H 4.687850 2.450183 0.000000 39 H 6.302269 4.943056 4.290438 0.000000 40 H 4.766384 4.285162 4.942096 2.466783 0.000000 41 H 8.179010 8.846170 10.141874 7.359688 5.433493 42 H 10.992788 12.211359 13.901706 11.576822 9.474475 43 H 9.606765 11.093474 13.060338 11.493234 9.188464 44 H 5.523673 6.714014 8.682934 7.990034 5.784108 45 H 4.824695 5.494393 7.201977 6.325339 4.279384 46 H 5.801819 6.805596 8.361152 6.284896 3.967175 47 H 5.430310 6.940082 8.820102 7.494059 5.126235 48 H 6.718575 8.074004 9.858510 7.989540 5.623299 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653853 6.242865 4.712687 0.000000 45 H 4.477379 7.181871 6.118685 1.767529 0.000000 46 H 3.373986 6.437829 6.188006 4.650859 4.329035 47 H 4.722756 6.817267 6.074882 4.768519 4.904858 48 H 3.317559 5.104878 4.705937 4.427621 4.775497 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390043 0.0703934 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4044300838 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3645849354 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000032 -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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 228. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3464 3384. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2637. Iteration 1 A^-1*A deviation from orthogonality is 3.40D-15 for 1304 830. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000014 0.000004318 0.000001491 2 9 0.000002400 0.000003538 0.000001632 3 9 -0.000001741 -0.000001438 -0.000000812 4 8 -0.000000753 -0.000000970 -0.000000485 5 7 0.000003603 -0.000001071 0.000000362 6 7 0.000003536 -0.000002834 -0.000000317 7 7 0.000005977 -0.000002341 0.000000306 8 7 -0.000001217 0.000000914 0.000000087 9 7 -0.000003281 -0.000006295 -0.000002757 10 6 0.000004878 -0.000003480 -0.000000461 11 6 0.000005082 -0.000000681 0.000000686 12 6 0.000002433 0.000000484 0.000000585 13 6 0.000000256 0.000000760 0.000000307 14 6 -0.000000799 0.000002539 0.000000704 15 6 -0.000003010 0.000002788 0.000000418 16 6 -0.000000676 0.000002406 0.000000710 17 6 -0.000000375 0.000002906 0.000000933 18 6 -0.000001015 0.000001156 0.000000197 19 6 -0.000002781 -0.000005101 -0.000002149 20 6 -0.000001463 -0.000000453 -0.000000429 21 6 -0.000000966 -0.000000406 -0.000000299 22 6 -0.000001449 -0.000001887 -0.000000896 23 6 -0.000002430 -0.000003474 -0.000001610 24 6 -0.000002913 -0.000003544 -0.000001775 25 6 -0.000002466 -0.000002034 -0.000001157 26 6 0.000000239 0.000000909 0.000000378 27 6 -0.000000749 -0.000000386 -0.000000257 28 6 -0.000000791 -0.000000135 -0.000000221 29 6 0.000000303 0.000001220 0.000000483 30 6 0.000001377 0.000002474 0.000001111 31 6 0.000001363 0.000002281 0.000000995 32 1 0.000005129 -0.000005171 -0.000000842 33 1 0.000005373 0.000000807 0.000001227 34 1 -0.000001013 -0.000000932 -0.000000486 35 1 -0.000000020 0.000003804 0.000001296 36 1 -0.000000131 0.000003485 0.000001154 37 1 -0.000000180 0.000000801 0.000000245 38 1 -0.000001015 -0.000001858 -0.000000809 39 1 -0.000003649 -0.000004794 -0.000002290 40 1 -0.000002851 -0.000002090 -0.000001212 41 1 -0.000001559 -0.000001524 -0.000000786 42 1 0.000000268 0.000001332 0.000000518 43 1 0.000002186 0.000003633 0.000001628 44 1 0.000003208 0.000001839 0.000001195 45 1 0.000002386 -0.000000002 0.000000411 46 1 -0.000003816 0.000001507 -0.000000167 47 1 -0.000003772 0.000004048 0.000000709 48 1 -0.000003102 0.000002953 0.000000450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006295 RMS 0.000002235 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 0.000000020 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= -9.14D-11 DEPred=-3.27D-11 R= 2.80D+00 Trust test= 2.80D+00 RLast= 8.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-3.79177278D-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= 2.11052726D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000586 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 -0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65388 R6 1.83695 0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 -0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 -0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 -0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 -0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 -0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 -0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 -0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 -0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 -0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 -0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 -0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 -0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85596 0.00000 0.00000 0.00000 0.00000 1.85596 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12652 0.00000 0.00000 -0.00000 -0.00000 2.12652 A5 2.23828 0.00000 0.00000 0.00000 0.00000 2.23828 A6 1.78433 0.00000 0.00000 0.00000 0.00000 1.78433 A7 1.78512 -0.00000 0.00000 -0.00000 -0.00000 1.78512 A8 1.95843 0.00000 0.00000 0.00000 0.00000 1.95843 A9 2.01205 -0.00000 0.00000 -0.00000 -0.00000 2.01205 A10 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A11 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A12 1.92748 0.00000 0.00000 0.00000 0.00000 1.92748 A13 2.13866 -0.00000 0.00000 -0.00000 -0.00000 2.13866 A14 2.21698 -0.00000 0.00000 -0.00000 -0.00000 2.21698 A15 1.97194 -0.00000 0.00000 -0.00000 -0.00000 1.97194 A16 1.87898 0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.88470 0.00000 0.00000 -0.00000 -0.00000 1.88470 A18 1.93174 0.00000 0.00000 0.00000 0.00000 1.93174 A19 1.89592 0.00000 0.00000 -0.00000 -0.00000 1.89592 A20 1.89888 -0.00000 0.00000 0.00000 0.00000 1.89888 A21 1.91452 0.00000 0.00000 -0.00000 -0.00000 1.91452 A22 1.92787 -0.00000 0.00000 0.00000 0.00000 1.92787 A23 1.86674 -0.00000 0.00000 -0.00000 -0.00000 1.86674 A24 1.90099 0.00000 0.00000 0.00000 0.00000 1.90099 A25 1.93940 -0.00000 0.00000 0.00000 0.00000 1.93940 A26 1.91438 -0.00000 0.00000 -0.00000 -0.00000 1.91438 A27 1.94144 -0.00000 0.00000 0.00000 0.00000 1.94144 A28 1.91691 0.00000 0.00000 0.00000 0.00000 1.91691 A29 1.87947 0.00000 0.00000 0.00000 0.00000 1.87947 A30 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A31 1.91199 0.00000 0.00000 0.00000 0.00000 1.91199 A32 1.89700 0.00000 0.00000 0.00000 0.00000 1.89700 A33 1.91786 -0.00000 0.00000 -0.00000 -0.00000 1.91786 A34 1.92685 0.00000 0.00000 0.00000 0.00000 1.92685 A35 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A36 1.89886 -0.00000 0.00000 -0.00000 -0.00000 1.89886 A37 1.89673 -0.00000 0.00000 -0.00000 -0.00000 1.89673 A38 1.89439 -0.00000 0.00000 0.00000 0.00000 1.89439 A39 1.98566 -0.00000 0.00000 -0.00000 -0.00000 1.98566 A40 2.14989 0.00000 0.00000 0.00000 0.00000 2.14989 A41 2.14761 -0.00000 0.00000 -0.00000 -0.00000 2.14761 A42 1.92937 -0.00000 0.00000 0.00000 0.00000 1.92937 A43 2.10588 0.00000 0.00000 -0.00000 -0.00000 2.10588 A44 2.24780 0.00000 0.00000 0.00000 0.00000 2.24780 A45 1.98937 0.00000 0.00000 -0.00000 -0.00000 1.98937 A46 2.08545 -0.00000 0.00000 -0.00000 -0.00000 2.08545 A47 2.20833 0.00000 0.00000 0.00000 0.00000 2.20833 A48 2.11579 0.00000 0.00000 0.00000 0.00000 2.11579 A49 2.09186 -0.00000 0.00000 -0.00000 -0.00000 2.09186 A50 2.07553 0.00000 0.00000 -0.00000 -0.00000 2.07553 A51 2.10838 0.00000 0.00000 0.00000 0.00000 2.10838 A52 2.09833 0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07639 -0.00000 0.00000 -0.00000 -0.00000 2.07639 A54 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A55 2.10031 0.00000 0.00000 -0.00000 -0.00000 2.10031 A56 2.09266 -0.00000 0.00000 -0.00000 -0.00000 2.09266 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09549 -0.00000 0.00000 -0.00000 -0.00000 2.09549 A59 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A60 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A61 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A62 2.10026 0.00000 0.00000 -0.00000 -0.00000 2.10026 A63 2.10810 0.00000 0.00000 0.00000 0.00000 2.10810 A64 2.08179 0.00000 0.00000 0.00000 0.00000 2.08179 A65 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A66 2.10319 -0.00000 0.00000 -0.00000 -0.00000 2.10319 A67 2.13501 0.00000 0.00000 0.00000 0.00000 2.13501 A68 2.04497 -0.00000 0.00000 -0.00000 -0.00000 2.04497 A69 2.08945 -0.00000 0.00000 -0.00000 -0.00000 2.08945 A70 2.09013 0.00000 0.00000 -0.00000 -0.00000 2.09013 A71 2.10361 0.00000 0.00000 0.00000 0.00000 2.10361 A72 2.06888 -0.00000 0.00000 -0.00000 -0.00000 2.06888 A73 2.07449 0.00000 0.00000 0.00000 0.00000 2.07449 A74 2.13982 0.00000 0.00000 0.00000 0.00000 2.13982 A75 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 A76 2.09924 0.00000 0.00000 -0.00000 -0.00000 2.09924 A77 2.12099 0.00000 0.00000 0.00000 0.00000 2.12099 A78 2.07770 0.00000 0.00000 0.00000 0.00000 2.07770 A79 2.12204 -0.00000 0.00000 0.00000 0.00000 2.12204 A80 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A81 2.07417 -0.00000 0.00000 -0.00000 -0.00000 2.07417 A82 2.05734 -0.00000 0.00000 -0.00000 -0.00000 2.05734 A83 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A84 3.14103 0.00000 0.00000 0.00000 0.00000 3.14103 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D2 3.13329 -0.00000 0.00000 -0.00000 -0.00000 3.13329 D3 0.00539 0.00000 0.00000 0.00000 0.00000 0.00539 D4 -3.11981 0.00000 0.00000 0.00000 0.00000 -3.11981 D5 1.23305 0.00000 0.00000 0.00000 0.00000 1.23306 D6 -0.86259 -0.00000 0.00000 0.00000 0.00000 -0.86259 D7 -2.94505 0.00000 0.00000 0.00000 0.00000 -2.94505 D8 0.00640 -0.00000 0.00000 -0.00000 -0.00000 0.00640 D9 3.07635 -0.00000 0.00000 -0.00000 -0.00000 3.07635 D10 -0.00823 0.00000 0.00000 -0.00000 -0.00000 -0.00823 D11 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-0.00000 -3.14136 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12212 0.00000 0.00000 0.00000 0.00000 3.12212 D122 0.00185 -0.00000 0.00000 0.00000 0.00000 0.00185 D123 -0.01631 -0.00000 0.00000 -0.00000 -0.00000 -0.01631 D124 -3.13658 -0.00000 0.00000 -0.00000 -0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-9.778771D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901837 8.101485 6.704209 2 9 0 -1.704632 11.027360 3.033233 3 9 0 2.317924 9.179433 -0.077768 4 8 0 1.178727 8.316919 4.486456 5 7 0 1.080394 11.284866 4.982751 6 7 0 2.362976 11.070294 5.339894 7 7 0 2.165387 13.019803 4.214698 8 7 0 -0.479053 7.325830 6.511563 9 7 0 3.573589 4.012750 12.031484 10 6 0 2.969501 12.137813 4.858381 11 6 0 0.983839 12.443668 4.310741 12 6 0 0.046616 10.313059 5.239228 13 6 0 0.063796 9.133629 4.237090 14 6 0 -1.256566 8.316976 4.394172 15 6 0 -1.258385 7.086944 3.485875 16 6 0 -1.425892 7.893486 5.822671 17 6 0 -2.170078 7.374667 8.070934 18 6 0 -0.876430 7.028217 7.795203 19 6 0 2.818877 4.523972 11.315280 20 6 0 0.069651 6.386336 8.713030 21 6 0 -0.205995 6.278571 10.080086 22 6 0 0.689037 5.667125 10.935957 23 6 0 1.889061 5.153206 10.434081 24 6 0 2.177865 5.258783 9.070990 25 6 0 1.273035 5.869950 8.223217 26 6 0 0.190194 9.631059 2.809688 27 6 0 1.219914 9.176782 1.992226 28 6 0 1.314258 9.633873 0.690921 29 6 0 0.417201 10.536722 0.151818 30 6 0 -0.612064 11.000274 0.959340 31 6 0 -0.703518 10.541395 2.257944 32 1 0 4.029050 12.287948 4.982913 33 1 0 0.047273 12.817210 3.931518 34 1 0 1.001544 7.861372 5.326698 35 1 0 -2.084782 8.971395 4.123438 36 1 0 -2.727149 7.231302 8.980379 37 1 0 -1.121338 6.686752 10.484314 38 1 0 0.469747 5.590293 11.990841 39 1 0 3.104882 4.860974 8.684480 40 1 0 1.490028 5.946620 7.168355 41 1 0 1.939324 8.473083 2.379002 42 1 0 0.526704 10.868984 -0.869550 43 1 0 -1.338847 11.711807 0.596604 44 1 0 -0.907941 10.830808 5.206112 45 1 0 0.197106 9.919362 6.241629 46 1 0 -0.406005 6.452285 3.720483 47 1 0 -2.172321 6.512833 3.626483 48 1 0 -1.194026 7.384737 2.440867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844596 0.000000 3 F 8.625722 5.410557 0.000000 4 O 4.649284 4.215698 4.782661 0.000000 5 N 5.381031 3.409296 5.619002 3.010762 0.000000 6 N 6.196244 4.676319 5.738331 3.116389 1.348558 7 N 7.487608 4.510292 5.761682 4.812948 2.185662 8 N 2.551202 5.225146 7.394471 2.798490 4.521405 9 N 9.328920 12.571113 13.225176 9.010476 10.429973 10 C 7.360138 5.139240 5.791557 4.236087 2.076466 11 C 6.299343 3.296336 5.629744 4.135083 1.343035 12 C 3.966183 2.905772 5.891892 2.415143 1.441834 13 C 3.993366 2.857066 4.868387 1.404375 2.493452 14 C 2.844227 3.065795 5.789564 2.437040 3.823111 15 C 3.753385 3.991353 5.465166 2.907493 5.033197 16 C 1.731700 4.204739 7.105280 2.957838 4.299814 17 C 1.712212 6.239971 9.476323 4.995079 5.949126 18 C 2.538591 6.273390 8.764433 4.102709 5.464257 19 C 8.172340 11.460737 12.317703 7.981815 9.425123 20 C 3.975781 7.546342 9.493906 4.777146 6.239565 21 C 4.689042 8.628734 10.861269 6.112365 7.259519 22 C 6.060377 9.844532 11.674404 6.989797 8.194684 23 C 6.749592 10.109049 11.264697 6.774060 8.244283 24 C 6.283786 9.208951 9.954440 5.600752 7.364226 25 C 4.971588 7.899451 8.997268 4.467654 6.313402 26 C 5.202648 2.364317 3.615052 2.348555 2.872235 27 C 6.351998 3.614043 2.343183 2.638606 3.661519 28 C 7.502220 4.067178 1.343407 4.019804 4.604376 29 C 7.738231 3.611850 2.346847 4.929152 4.933300 30 C 6.830048 2.344242 3.602206 4.779945 4.374156 31 C 5.527661 1.356269 4.054578 3.668433 3.340608 32 H 8.278075 6.185907 6.180721 4.913236 3.114602 33 H 6.214751 2.660761 5.870575 4.673410 2.126148 34 H 4.146272 4.754667 5.716502 0.972072 3.441632 35 H 2.843361 2.357977 6.089107 3.348225 4.013590 36 H 2.443089 7.129105 10.549787 6.052254 6.849073 37 H 4.411444 8.642900 11.384180 6.627371 7.500499 38 H 6.754416 10.701792 12.725918 8.015793 9.050656 39 H 7.106550 9.648438 9.800275 5.768626 7.685555 40 H 4.913995 7.288278 7.977643 3.592743 5.782865 41 H 6.502487 4.497863 2.584180 2.245943 3.927263 42 H 8.762179 4.498407 2.586498 5.968666 5.893128 43 H 7.264998 2.557230 4.498852 5.744074 5.027254 44 H 3.697177 2.322660 6.407233 3.345404 2.051716 45 H 3.622445 3.890767 6.706724 2.571388 2.056592 46 H 4.225122 4.805212 5.411454 2.564167 5.211194 47 H 3.539549 4.577296 6.402697 3.901769 5.932278 48 H 4.648272 3.725631 4.679556 3.268540 5.181232 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844682 6.685056 0.000000 9 N 9.800606 12.008837 7.607229 0.000000 10 C 1.318834 1.356036 6.146602 10.855182 0.000000 11 C 2.201665 1.318032 5.759856 11.721649 2.082380 12 C 2.439070 3.586825 3.289179 9.913030 3.466702 13 C 3.202043 4.418092 2.955681 9.964669 4.225429 14 C 4.645022 5.818810 2.463786 10.009260 5.716111 15 C 5.693744 6.888556 3.133563 10.287180 6.728303 16 C 4.967968 6.462351 1.301272 8.865905 6.185762 17 C 6.454829 8.095330 2.300780 7.744557 7.708653 18 C 5.732423 7.613919 1.376304 6.844106 7.037334 19 C 8.875101 11.091639 6.465481 1.159261 9.984228 20 C 6.211026 8.284321 2.455643 5.378069 7.506459 21 C 7.213158 9.245022 3.729030 4.819456 8.466445 22 C 7.956898 10.070591 4.867340 3.501111 9.165547 23 C 7.822229 10.031970 5.070937 2.586497 9.002250 24 C 6.908618 9.155171 4.228778 3.502166 8.105172 25 C 6.045255 8.245296 2.849414 4.821269 7.313428 26 C 3.632399 4.166416 4.412012 11.316107 4.266791 27 C 4.012338 4.538955 5.170776 11.532290 4.477008 28 C 4.977556 4.960438 6.513287 12.857292 5.135881 29 C 5.566585 5.072360 7.180491 13.915870 5.588332 30 C 5.295755 4.731816 6.659310 13.745455 5.415175 31 C 4.379673 4.266381 5.336995 12.507555 4.775133 32 H 2.094258 2.144530 6.876218 10.879737 1.077355 33 H 3.224549 2.146541 6.090066 12.472484 3.140075 34 H 3.485808 5.403747 1.970502 8.147481 4.730764 35 H 5.066330 5.870423 3.315025 10.915242 6.009336 36 H 7.341687 8.952953 3.340348 7.705039 8.574179 37 H 7.604009 9.498325 4.074764 5.620174 8.837429 38 H 8.823255 10.887663 5.825358 3.481972 9.999539 39 H 7.091710 9.350300 4.862271 3.484480 8.222515 40 H 5.509750 7.694810 2.492163 5.633037 6.771683 41 H 3.961296 4.908518 4.923697 10.758057 4.542998 42 H 6.478396 5.758548 8.249020 14.924079 6.355028 43 H 6.050936 5.203951 7.413688 14.634342 6.075038 44 H 3.282400 3.901275 3.764707 10.637468 4.106548 45 H 2.613190 4.194676 2.693782 8.933707 3.810652 46 H 5.622789 7.070262 2.925500 9.532116 6.709254 47 H 6.653958 7.842344 3.442646 10.483794 7.719865 48 H 5.885571 6.796035 4.133428 11.228552 6.765431 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436315 1.547783 0.000000 14 C 4.696377 2.529180 1.560433 0.000000 15 C 5.865361 3.896805 2.549785 1.529047 0.000000 16 C 5.366274 2.891889 2.504235 1.499542 2.477738 17 C 7.055567 4.643968 4.773102 3.903977 4.683667 18 C 6.702923 4.263238 4.239923 3.656831 4.326621 19 C 10.730914 8.838403 8.884829 8.882447 9.191979 20 C 7.543683 5.242802 5.251827 4.913121 5.438537 21 C 8.526985 6.306727 6.508820 6.130939 6.726412 22 C 9.481663 7.379033 7.568513 7.321341 7.830202 23 C 9.563763 7.550177 7.588021 7.508989 7.869138 24 C 8.701048 6.691063 6.546014 6.559000 6.807606 25 C 7.655382 5.490857 5.291793 5.200809 5.507411 26 C 3.285392 2.527529 1.516868 2.516051 3.004684 27 C 4.012952 3.634663 2.525448 3.555497 3.569366 28 C 4.594260 4.770253 3.793312 4.696533 4.573522 29 C 4.610223 5.105791 4.333937 5.072113 5.081780 30 C 3.982735 4.384469 3.832075 4.406080 4.702686 31 C 3.267995 3.082677 2.547075 3.133268 3.707953 32 H 3.122398 4.452602 5.121447 6.637241 7.566276 33 H 1.077265 2.825045 3.696271 4.708094 5.894004 34 H 4.693604 2.632548 1.919702 2.485204 3.015899 35 H 4.637694 2.754616 2.157689 1.089726 2.154199 36 H 7.921219 5.584551 5.822973 4.937064 5.689261 37 H 8.699820 6.482680 6.813190 6.306010 7.011212 38 H 10.306162 8.250323 8.534675 8.253747 8.806864 39 H 9.006979 7.137786 6.876269 7.026587 7.142727 40 H 7.115744 4.987058 4.558890 4.567106 4.734424 41 H 4.517755 3.892139 2.721474 3.781400 3.656759 42 H 5.433601 6.152781 5.413272 6.115518 6.038220 43 H 4.441318 5.042813 4.676275 5.094425 5.453779 44 H 2.642318 1.086435 2.182589 2.664608 4.135038 45 H 3.274049 1.087406 2.157157 2.844978 4.211321 46 H 6.178733 4.173372 2.770777 2.157402 1.088295 47 H 6.753100 4.686827 3.498804 2.163998 1.088418 48 H 5.816555 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598630 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713988 3.015915 2.496426 3.708662 1.398727 22 C 5.964503 4.393017 3.763987 2.446815 2.417087 23 C 6.305803 5.195764 4.257615 1.427237 2.791573 24 C 5.520896 4.937782 3.753298 2.446974 2.417452 25 C 4.140233 3.760638 2.478907 3.709735 1.398107 26 C 3.835226 6.192164 5.724319 10.263401 6.737373 27 C 4.829022 7.189601 6.533416 10.541568 7.367421 28 C 6.072251 8.468129 7.877777 11.884948 8.743556 29 C 6.522443 8.910949 8.509078 12.905197 9.520548 30 C 5.828073 8.133093 7.910508 12.686975 9.048362 31 C 4.498947 6.780104 6.559996 11.430310 7.715597 32 H 7.054990 8.491490 7.722530 10.091715 8.026184 33 H 5.476289 7.188372 7.020949 11.444629 8.013707 34 H 2.477795 4.222192 3.211611 7.092535 3.809382 35 H 2.117408 4.259054 4.326420 9.774868 5.691087 36 H 3.478919 1.076091 2.207046 6.598470 2.933861 37 H 4.824923 2.719832 2.721746 4.570932 2.155494 38 H 6.851603 5.051568 4.634997 2.666802 3.396735 39 H 6.157434 5.875398 4.619372 2.667672 3.397083 40 H 3.755495 4.031172 2.676362 4.581131 2.144024 41 H 4.849687 7.105758 6.273064 9.809493 6.926045 42 H 7.579713 9.970715 9.581139 13.927790 10.589092 43 H 6.472938 8.681436 8.600562 13.558822 9.809224 44 H 3.045699 4.663165 4.600443 9.538726 5.745214 45 H 2.629415 3.927517 3.453229 7.856580 4.313506 46 H 2.745255 4.784263 4.142021 8.473441 5.015588 47 H 2.699371 4.527241 4.395814 9.380045 5.560162 48 H 3.427709 5.714056 5.375582 10.150989 6.475625 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782291 2.404397 1.382375 0.000000 26 C 8.015911 9.055267 9.003815 7.891231 6.680178 27 C 8.708979 9.622362 9.375598 8.147225 7.054305 28 C 10.085913 11.003943 10.739457 9.492775 8.420470 29 C 10.820847 11.835731 11.699297 10.512288 9.362623 30 C 10.278491 11.387196 11.411159 10.322174 9.090530 31 C 8.922169 10.050155 10.129327 9.089881 7.830303 32 H 8.945915 9.509454 9.230348 8.339569 7.699733 33 H 8.979022 10.029843 10.218242 9.385276 8.257457 34 H 5.153455 6.031265 5.848693 4.709237 3.525520 35 H 6.801676 8.063665 8.378199 7.512118 6.140203 36 H 2.910888 4.235713 5.266985 5.287552 4.292790 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398984 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290052 9.091650 8.712543 7.427740 6.432348 42 H 11.895515 12.901771 12.739632 11.533214 10.403162 43 H 10.988168 12.147127 12.256043 11.217129 9.955624 44 H 6.706058 7.876870 8.209144 7.450298 6.202394 45 H 5.305808 6.352970 6.569293 5.800835 4.634874 46 H 6.365118 7.340208 7.212998 6.060425 4.840755 47 H 6.750579 7.894999 8.042811 7.080919 5.780463 48 H 7.781868 8.869198 8.853058 7.736140 6.466572 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385750 1.380328 32 H 5.149639 5.149253 5.730219 6.281061 6.275921 33 H 3.380900 4.288200 4.715968 4.429853 3.545394 34 H 3.182047 3.591197 4.972925 5.854771 5.615181 35 H 2.708618 3.937673 4.875913 4.948124 4.036925 36 H 7.235133 8.258237 9.529976 9.937617 9.111301 37 H 8.323998 9.154085 10.513240 11.133277 10.468570 38 H 10.034914 10.648847 12.031290 12.830915 12.334189 39 H 8.109396 8.183250 9.480712 10.594531 10.544406 40 H 5.853429 6.107308 7.455460 8.452915 8.277081 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371301 2.159251 1.079847 44 H 2.896230 4.194358 5.172792 5.233391 4.260438 45 H 3.444036 4.433394 5.669206 6.124979 5.452128 46 H 3.360001 3.612945 4.718056 5.485952 5.324526 47 H 3.996494 4.612449 5.524007 5.913595 5.448411 48 H 2.664218 3.039705 3.796368 4.215543 3.950406 31 32 33 34 35 31 C 0.000000 32 H 5.733507 0.000000 33 H 2.922990 4.152120 0.000000 34 H 4.416674 5.373877 5.236172 0.000000 35 H 2.802295 7.008364 4.401453 3.493622 0.000000 36 H 7.761632 9.337860 8.024387 5.258282 5.199080 37 H 9.094284 9.389638 9.049161 5.699769 6.827047 38 H 10.982679 10.326581 10.833259 7.060553 8.936079 39 H 9.384640 8.349589 9.759166 4.970022 8.039359 40 H 7.073594 7.171835 7.730696 2.701220 5.585700 41 H 3.358152 5.069567 4.986141 3.153178 4.414159 42 H 3.376682 6.966434 5.203431 6.903963 5.945640 43 H 2.129215 6.956002 3.776890 6.532769 4.528226 44 H 2.969384 5.152374 2.546138 3.532453 2.452459 45 H 4.131319 4.677431 3.708987 2.391557 3.254595 46 H 4.352971 7.437635 6.384534 2.558642 3.053945 47 H 4.501065 8.581892 6.690651 3.844829 2.509811 48 H 3.199773 7.601579 5.768416 3.657285 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266492 0.000000 38 H 4.687850 2.450183 0.000000 39 H 6.302270 4.943056 4.290438 0.000000 40 H 4.766385 4.285162 4.942096 2.466783 0.000000 41 H 8.179008 8.846170 10.141873 7.359682 5.433487 42 H 10.992789 12.211362 13.901708 11.576817 9.474470 43 H 9.606768 11.093480 13.060344 11.493232 9.188461 44 H 5.523681 6.714027 8.682947 7.990039 5.784111 45 H 4.824696 5.494401 7.201987 6.325344 4.279386 46 H 5.801818 6.805593 8.361148 6.284892 3.967173 47 H 5.430308 6.940077 8.820096 7.494055 5.126232 48 H 6.718574 8.074003 9.858508 7.989537 5.623297 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653852 6.242863 4.712685 0.000000 45 H 4.477380 7.181872 6.118686 1.767529 0.000000 46 H 3.373983 6.437824 6.188003 4.650860 4.329035 47 H 4.722755 6.817265 6.074880 4.768521 4.904856 48 H 3.317560 5.104875 4.705934 4.427621 4.775496 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390042 0.0703934 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4042798789 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3644347332 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000008 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 3183. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1273 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3183. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2406 1383. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000002 0.000004304 0.000001451 2 9 0.000002404 0.000003552 0.000001634 3 9 -0.000001760 -0.000001425 -0.000000803 4 8 -0.000000821 -0.000000932 -0.000000447 5 7 0.000003842 -0.000000905 0.000000327 6 7 0.000003586 -0.000002926 -0.000000420 7 7 0.000005818 -0.000002300 0.000000264 8 7 -0.000001215 0.000000887 0.000000134 9 7 -0.000003293 -0.000006271 -0.000002761 10 6 0.000004870 -0.000003650 -0.000000317 11 6 0.000004966 -0.000000577 0.000000720 12 6 0.000002431 0.000000457 0.000000581 13 6 0.000000367 0.000000661 0.000000274 14 6 -0.000000844 0.000002528 0.000000748 15 6 -0.000002996 0.000002793 0.000000416 16 6 -0.000000725 0.000002430 0.000000684 17 6 -0.000000355 0.000002904 0.000000928 18 6 -0.000000982 0.000001132 0.000000197 19 6 -0.000002689 -0.000005173 -0.000002067 20 6 -0.000001468 -0.000000454 -0.000000392 21 6 -0.000000964 -0.000000387 -0.000000370 22 6 -0.000001512 -0.000001852 -0.000000874 23 6 -0.000002465 -0.000003442 -0.000001683 24 6 -0.000002894 -0.000003554 -0.000001841 25 6 -0.000002505 -0.000002033 -0.000001126 26 6 0.000000277 0.000000904 0.000000343 27 6 -0.000000748 -0.000000378 -0.000000289 28 6 -0.000000728 -0.000000214 -0.000000155 29 6 0.000000295 0.000001251 0.000000459 30 6 0.000001359 0.000002509 0.000001062 31 6 0.000001320 0.000002271 0.000001054 32 1 0.000005164 -0.000005164 -0.000000852 33 1 0.000005383 0.000000782 0.000001247 34 1 -0.000001009 -0.000000918 -0.000000494 35 1 -0.000000016 0.000003810 0.000001288 36 1 -0.000000136 0.000003494 0.000001166 37 1 -0.000000167 0.000000808 0.000000247 38 1 -0.000001001 -0.000001855 -0.000000786 39 1 -0.000003653 -0.000004800 -0.000002275 40 1 -0.000002851 -0.000002096 -0.000001213 41 1 -0.000001585 -0.000001506 -0.000000809 42 1 0.000000269 0.000001343 0.000000501 43 1 0.000002191 0.000003639 0.000001628 44 1 0.000003162 0.000001835 0.000001188 45 1 0.000002382 0.000000004 0.000000431 46 1 -0.000003820 0.000001505 -0.000000167 47 1 -0.000003777 0.000004048 0.000000709 48 1 -0.000003108 0.000002962 0.000000457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006271 RMS 0.000002235 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 0.000000032 Search for a local minimum. Step number 257 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 257 Trust test= 0.00D+00 RLast= 2.40D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-1.99136111D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052725D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001956 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 -0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 -0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 -0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 -0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 -0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 -0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 -0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 -0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 -0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 -0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 -0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 -0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 -0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 -0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85596 0.00000 0.00000 -0.00000 -0.00000 1.85595 A3 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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 0.000020 0.000004 NO Predicted change in Energy=-9.186959D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901839 8.101471 6.704199 2 9 0 -1.704623 11.027363 3.033247 3 9 0 2.317924 9.179446 -0.077773 4 8 0 1.178728 8.316901 4.486447 5 7 0 1.080396 11.284856 4.982750 6 7 0 2.362988 11.070278 5.339856 7 7 0 2.165366 13.019813 4.214711 8 7 0 -0.479054 7.325822 6.511559 9 7 0 3.573588 4.012774 12.031500 10 6 0 2.969498 12.137810 4.858353 11 6 0 0.983823 12.443674 4.310770 12 6 0 0.046626 10.313042 5.239232 13 6 0 0.063800 9.133618 4.237087 14 6 0 -1.256564 8.316969 4.394166 15 6 0 -1.258387 7.086940 3.485865 16 6 0 -1.425893 7.893475 5.822664 17 6 0 -2.170082 7.374657 8.070927 18 6 0 -0.876432 7.028210 7.795198 19 6 0 2.818876 4.523990 11.315292 20 6 0 0.069649 6.386335 8.713029 21 6 0 -0.205991 6.278591 10.080087 22 6 0 0.689041 5.667151 10.935963 23 6 0 1.889059 5.153217 10.434088 24 6 0 2.177857 5.258773 9.070994 25 6 0 1.273027 5.869934 8.223218 26 6 0 0.190198 9.631057 2.809689 27 6 0 1.219916 9.176782 1.992222 28 6 0 1.314261 9.633883 0.690920 29 6 0 0.417206 10.536740 0.151825 30 6 0 -0.612057 11.000289 0.959352 31 6 0 -0.703511 10.541400 2.257953 32 1 0 4.029050 12.287944 4.982862 33 1 0 0.047246 12.817222 3.931578 34 1 0 1.001546 7.861354 5.326690 35 1 0 -2.084778 8.971391 4.123434 36 1 0 -2.727154 7.231293 8.980371 37 1 0 -1.121329 6.686785 10.484315 38 1 0 0.469756 5.590336 11.990849 39 1 0 3.104869 4.860952 8.684486 40 1 0 1.490015 5.946589 7.168353 41 1 0 1.939324 8.473078 2.378992 42 1 0 0.526710 10.869010 -0.869540 43 1 0 -1.338837 11.711827 0.596622 44 1 0 -0.907934 10.830788 5.206128 45 1 0 0.197126 9.919340 6.241629 46 1 0 -0.406010 6.452276 3.720471 47 1 0 -2.172326 6.512832 3.626470 48 1 0 -1.194026 7.384737 2.440858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844591 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649286 4.215697 4.782662 0.000000 5 N 5.381034 3.409281 5.618996 3.010771 0.000000 6 N 6.196261 4.676296 5.738291 3.116386 1.348558 7 N 7.487604 4.510269 5.761694 4.812969 2.185662 8 N 2.551202 5.225139 7.394477 2.798491 4.521404 9 N 9.328919 12.571099 13.225191 9.010476 10.429959 10 C 7.360148 5.139213 5.791529 4.236097 2.076466 11 C 6.299333 3.296322 5.629771 4.135106 1.343035 12 C 3.966185 2.905770 5.891891 2.415143 1.441834 13 C 3.993367 2.857066 4.868387 1.404375 2.493453 14 C 2.844226 3.065795 5.789566 2.437040 3.823110 15 C 3.753383 3.991356 5.465172 2.907490 5.033197 16 C 1.731700 4.204735 7.105283 2.957839 4.299814 17 C 1.712212 6.239962 9.476327 4.995082 5.949126 18 C 2.538590 6.273380 8.764439 4.102711 5.464254 19 C 8.172339 11.460723 12.317717 7.981816 9.425111 20 C 3.975781 7.546331 9.493914 4.777147 6.239559 21 C 4.689042 8.628714 10.861272 6.112362 7.259500 22 C 6.060376 9.844512 11.674410 6.989794 8.194664 23 C 6.749591 10.109035 11.264709 6.774061 8.244272 24 C 6.283786 9.208945 9.954458 5.600757 7.364227 25 C 4.971588 7.899448 8.997284 4.467661 6.313408 26 C 5.202647 2.364317 3.615053 2.348556 2.872229 27 C 6.351999 3.614043 2.343183 2.638608 3.661516 28 C 7.502220 4.067178 1.343407 4.019805 4.604368 29 C 7.738230 3.611850 2.346847 4.929152 4.933288 30 C 6.830045 2.344243 3.602206 4.779945 4.374141 31 C 5.527658 1.356269 4.054578 3.668433 3.340595 32 H 8.278091 6.185877 6.180675 4.913242 3.114602 33 H 6.214727 2.660759 5.870630 4.673437 2.126148 34 H 4.146277 4.754665 5.716505 0.972072 3.441638 35 H 2.843360 2.357975 6.089106 3.348225 4.013586 36 H 2.443089 7.129096 10.549791 6.052257 6.849072 37 H 4.411443 8.642873 11.384178 6.627364 7.500471 38 H 6.754415 10.701768 12.725921 8.015788 9.050630 39 H 7.106550 9.648438 9.800299 5.768634 7.685563 40 H 4.913994 7.288284 7.977665 3.592757 5.782884 41 H 6.502489 4.497863 2.584180 2.245944 3.927265 42 H 8.762177 4.498407 2.586498 5.968667 5.893114 43 H 7.264994 2.557231 4.498852 5.744075 5.027237 44 H 3.697167 2.322664 6.407238 3.345403 2.051715 45 H 3.622459 3.890769 6.706719 2.571384 2.056594 46 H 4.225120 4.805215 5.411463 2.564165 5.211198 47 H 3.539545 4.577298 6.402702 3.901768 5.932277 48 H 4.648270 3.725636 4.679560 3.268536 5.181230 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844692 6.685058 0.000000 9 N 9.800613 12.008831 7.607229 0.000000 10 C 1.318834 1.356036 6.146611 10.855190 0.000000 11 C 2.201665 1.318032 5.759851 11.721630 2.082381 12 C 2.439070 3.586825 3.289170 9.913008 3.466703 13 C 3.202033 4.418099 2.955678 9.964663 4.225426 14 C 4.645019 5.818811 2.463787 10.009262 5.716109 15 C 5.693735 6.888562 3.133568 10.287194 6.728300 16 C 4.967977 6.462352 1.301272 8.865906 6.185768 17 C 6.454849 8.095325 2.300780 7.744556 7.708666 18 C 5.732439 7.613916 1.376304 6.844106 7.037346 19 C 8.875109 11.091634 6.465482 1.159261 9.984238 20 C 6.211040 8.284318 2.455643 5.378069 7.506471 21 C 7.213163 9.245002 3.729029 4.819456 8.466445 22 C 7.956902 10.070571 4.867339 3.501111 9.165547 23 C 7.822239 10.031965 5.070937 2.586498 9.002261 24 C 6.908636 9.155183 4.228779 3.502167 8.105195 25 C 6.045276 8.245312 2.849416 4.821269 7.313453 26 C 3.632371 4.166419 4.412012 11.316105 4.266772 27 C 4.012305 4.538967 5.170779 11.532296 4.476989 28 C 4.977516 4.960444 6.513291 12.857300 5.135850 29 C 5.566542 5.072352 7.180493 13.915874 5.588293 30 C 5.295715 4.731798 6.659309 13.745451 5.415136 31 C 4.379641 4.266368 5.336992 12.507548 4.775103 32 H 2.094259 2.144530 6.876232 10.879760 1.077355 33 H 3.224549 2.146541 6.090054 12.472454 3.140075 34 H 3.485812 5.403764 1.970504 8.147481 4.730776 35 H 5.066323 5.870416 3.315025 10.915241 6.009328 36 H 7.341710 8.952946 3.340348 7.705037 8.574193 37 H 7.604008 9.498291 4.074761 5.620175 8.837419 38 H 8.823254 10.887633 5.825356 3.481972 9.999531 39 H 7.091733 9.350324 4.862273 3.484480 8.222547 40 H 5.509780 7.694842 2.492167 5.633038 6.771720 41 H 3.961270 4.908540 4.923703 10.758069 4.542989 42 H 6.478351 5.758538 8.249022 14.924083 6.354985 43 H 6.050897 5.203925 7.413686 14.634335 6.074995 44 H 3.282403 3.901271 3.764688 10.637436 4.106548 45 H 2.613199 4.194675 2.693774 8.933679 3.810657 46 H 5.622784 7.070275 2.925506 9.532133 6.709257 47 H 6.653952 7.842347 3.442654 10.483814 7.719862 48 H 5.885554 6.796040 4.133432 11.228565 6.765421 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436327 1.547783 0.000000 14 C 4.696380 2.529180 1.560433 0.000000 15 C 5.865370 3.896805 2.549785 1.529047 0.000000 16 C 5.366270 2.891887 2.504235 1.499542 2.477739 17 C 7.055552 4.643963 4.773101 3.903977 4.683669 18 C 6.702912 4.263228 4.239921 3.656831 4.326625 19 C 10.730897 8.838382 8.884824 8.882448 9.191992 20 C 7.543669 5.242787 5.251823 4.913121 5.438545 21 C 8.526953 6.306702 6.508811 6.130937 6.726421 22 C 9.481632 7.379007 7.568504 7.321340 7.830213 23 C 9.563746 7.550158 7.588015 7.508990 7.869149 24 C 8.701049 6.691052 6.546015 6.559003 6.807616 25 C 7.655386 5.490850 5.291795 5.200812 5.507420 26 C 3.285407 2.527528 1.516868 2.516052 3.004687 27 C 4.012977 3.634663 2.525448 3.555499 3.569370 28 C 4.594282 4.770251 3.793312 4.696534 4.573528 29 C 4.610235 5.105789 4.333937 5.072115 5.081787 30 C 3.982737 4.384467 3.832074 4.406081 4.702692 31 C 3.267996 3.082675 2.547075 3.133268 3.707957 32 H 3.122398 4.452602 5.121441 6.637238 7.566270 33 H 1.077265 2.825044 3.696289 4.708098 5.894020 34 H 4.693619 2.632545 1.919702 2.485206 3.015900 35 H 4.637688 2.754618 2.157690 1.089726 2.154199 36 H 7.921202 5.584546 5.822972 4.937064 5.689263 37 H 8.699775 6.482650 6.813176 6.306005 7.011220 38 H 10.306121 8.250292 8.534663 8.253745 8.806876 39 H 9.006992 7.137781 6.876273 7.026592 7.142737 40 H 7.115766 4.987062 4.558899 4.567112 4.734431 41 H 4.517785 3.892139 2.721474 3.781401 3.656761 42 H 5.433611 6.152778 5.413272 6.115520 6.038227 43 H 4.441311 5.042811 4.676275 5.094426 5.453786 44 H 2.642311 1.086435 2.182589 2.664603 4.135035 45 H 3.274045 1.087406 2.157157 2.844984 4.211324 46 H 6.178749 4.173371 2.770777 2.157402 1.088295 47 H 6.753105 4.686827 3.498804 2.163998 1.088418 48 H 5.816566 4.236164 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598630 5.684847 0.000000 20 C 3.586408 2.530903 1.466113 4.218809 0.000000 21 C 4.713986 3.015915 2.496426 3.708662 1.398727 22 C 5.964502 4.393017 3.763986 2.446815 2.417086 23 C 6.305803 5.195763 4.257615 1.427237 2.791573 24 C 5.520898 4.937780 3.753298 2.446975 2.417452 25 C 4.140235 3.760636 2.478907 3.709736 1.398107 26 C 3.835226 6.192163 5.724317 10.263399 6.737372 27 C 4.829024 7.189603 6.533419 10.541574 7.367425 28 C 6.072253 8.468131 7.877780 11.884955 8.743561 29 C 6.522444 8.910948 8.509079 12.905199 9.520549 30 C 5.828072 8.133089 7.910505 12.686971 9.048359 31 C 4.498945 6.780100 6.559991 11.430303 7.715591 32 H 7.055000 8.491512 7.722550 10.091738 8.026206 33 H 5.476278 7.188342 7.020925 11.444599 8.013681 34 H 2.477798 4.222196 3.211614 7.092535 3.809384 35 H 2.117408 4.259053 4.326419 9.774867 5.691085 36 H 3.478919 1.076091 2.207046 6.598469 2.933860 37 H 4.824919 2.719833 2.721745 4.570932 2.155494 38 H 6.851601 5.051568 4.634997 2.666802 3.396735 39 H 6.157437 5.875397 4.619373 2.667673 3.397083 40 H 3.755498 4.031170 2.676362 4.581131 2.144024 41 H 4.849691 7.105763 6.273070 9.809504 6.926053 42 H 7.579714 9.970714 9.581139 13.927794 10.589094 43 H 6.472936 8.681430 8.600557 13.558815 9.809218 44 H 3.045686 4.663146 4.600421 9.538695 5.745188 45 H 2.629420 3.927520 3.453221 7.856553 4.313489 46 H 2.745256 4.784266 4.142028 8.473457 5.015599 47 H 2.699372 4.527245 4.395822 9.380063 5.560174 48 H 3.427709 5.714058 5.375586 10.151001 6.475632 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015903 9.055259 9.003813 7.891235 6.680184 27 C 8.708978 9.622362 9.375603 8.147236 7.054316 28 C 10.085912 11.003943 10.739464 9.492788 8.420482 29 C 10.820841 11.835726 11.699299 10.512297 9.362632 30 C 10.278479 11.387185 11.411155 10.322178 9.090535 31 C 8.922156 10.050142 10.129320 9.089882 7.830305 32 H 8.945927 9.509468 9.230371 8.339603 7.699767 33 H 8.978975 10.029797 10.218213 9.385268 8.257452 34 H 5.153453 6.031263 5.848693 4.709241 3.525526 35 H 6.801671 8.063661 8.378198 7.512120 6.140205 36 H 2.910890 4.235713 5.266984 5.287549 4.292788 37 H 1.080678 2.126283 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862539 3.399314 2.150517 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290056 9.091655 8.712553 7.427755 6.432362 42 H 11.895510 12.901767 12.739635 11.533224 10.403172 43 H 10.988153 12.147113 12.256036 11.217131 9.955627 44 H 6.706020 7.876832 8.209114 7.450278 6.202378 45 H 5.305782 6.352941 6.569268 5.800818 4.634862 46 H 6.365131 7.340223 7.213013 6.060438 4.840766 47 H 6.750594 7.895016 8.042827 7.080932 5.780473 48 H 7.781876 8.869207 8.853068 7.736150 6.466580 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380329 32 H 5.149613 5.149222 5.730173 6.281007 6.275871 33 H 3.380935 4.288247 4.716019 4.429898 3.545427 34 H 3.182047 3.591199 4.972927 5.854773 5.615182 35 H 2.708617 3.937671 4.875912 4.948123 4.036924 36 H 7.235132 8.258240 9.529977 9.937616 9.111296 37 H 8.323985 9.154079 10.513233 11.133265 10.468552 38 H 10.034903 10.648844 12.031287 12.830906 12.334174 39 H 8.109405 8.183266 9.480730 10.594546 10.544415 40 H 5.853442 6.107326 7.455479 8.452932 8.277094 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371301 2.159251 1.079847 44 H 2.896234 4.194362 5.172797 5.233396 4.260443 45 H 3.444034 4.433391 5.669202 6.124976 5.452126 46 H 3.360005 3.612951 4.718065 5.485961 5.324533 47 H 3.996496 4.612451 5.524011 5.913601 5.448415 48 H 2.664220 3.039707 3.796373 4.215551 3.950414 31 32 33 34 35 31 C 0.000000 32 H 5.733471 0.000000 33 H 2.923017 4.152120 0.000000 34 H 4.416674 5.373890 5.236186 0.000000 35 H 2.802293 7.008355 4.401449 3.493624 0.000000 36 H 7.761627 9.337885 8.024351 5.258286 5.199079 37 H 9.094265 9.389642 9.049098 5.699764 6.827039 38 H 10.982662 10.326588 10.833201 7.060549 8.936073 39 H 9.384646 8.349631 9.759171 4.970028 8.039362 40 H 7.073604 7.171879 7.730711 2.701232 5.585706 41 H 3.358152 5.069546 4.986188 3.153182 4.414158 42 H 3.376682 6.966374 5.203475 6.903965 5.945639 43 H 2.129215 6.955949 3.776911 6.532769 4.528225 44 H 2.969389 5.152375 2.546128 3.532447 2.452457 45 H 4.131318 4.677437 3.708978 2.391550 3.254604 46 H 4.352976 7.437635 6.384555 2.558643 3.053945 47 H 4.501068 8.581887 6.690660 3.844831 2.509811 48 H 3.199778 7.601562 5.768440 3.657284 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266497 0.000000 38 H 4.687851 2.450184 0.000000 39 H 6.302266 4.943056 4.290438 0.000000 40 H 4.766381 4.285162 4.942096 2.466784 0.000000 41 H 8.179013 8.846169 10.141875 7.359702 5.433508 42 H 10.992787 12.211350 13.901700 11.576834 9.474487 43 H 9.606761 11.093458 13.060324 11.493240 9.188472 44 H 5.523662 6.713982 8.682903 7.990025 5.784106 45 H 4.824699 5.494371 7.201953 6.325331 4.279385 46 H 5.801820 6.805605 8.361164 6.284905 3.967180 47 H 5.430311 6.940093 8.820116 7.494066 5.126237 48 H 6.718575 8.074008 9.858518 7.989548 5.623304 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653855 6.242868 4.712690 0.000000 45 H 4.477376 7.181868 6.118685 1.767529 0.000000 46 H 3.373989 6.437834 6.188011 4.650856 4.329035 47 H 4.722757 6.817272 6.074885 4.768516 4.904861 48 H 3.317558 5.104883 4.705942 4.427621 4.775498 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390044 0.0703934 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4046944681 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3648493170 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000031 -0.000003 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2384. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2941 2489. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3190 386. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000025 0.000004357 0.000001519 2 9 0.000002394 0.000003495 0.000001619 3 9 -0.000001760 -0.000001437 -0.000000799 4 8 -0.000000631 -0.000001041 -0.000000494 5 7 0.000003581 -0.000000883 0.000000337 6 7 0.000003594 -0.000002864 -0.000000227 7 7 0.000005779 -0.000002292 0.000000274 8 7 -0.000001195 0.000000936 0.000000019 9 7 -0.000003209 -0.000006354 -0.000002692 10 6 0.000004889 -0.000003577 -0.000000459 11 6 0.000005070 -0.000000802 0.000000587 12 6 0.000002503 0.000000530 0.000000642 13 6 0.000000037 0.000000779 0.000000318 14 6 -0.000000753 0.000002596 0.000000649 15 6 -0.000003080 0.000002758 0.000000397 16 6 -0.000000696 0.000002410 0.000000720 17 6 -0.000000369 0.000002932 0.000000923 18 6 -0.000001005 0.000001132 0.000000276 19 6 -0.000002981 -0.000004947 -0.000002344 20 6 -0.000001504 -0.000000443 -0.000000459 21 6 -0.000000949 -0.000000401 -0.000000278 22 6 -0.000001424 -0.000001916 -0.000000888 23 6 -0.000002346 -0.000003534 -0.000001580 24 6 -0.000002918 -0.000003542 -0.000001714 25 6 -0.000002408 -0.000002055 -0.000001126 26 6 0.000000380 0.000000798 0.000000350 27 6 -0.000000788 -0.000000410 -0.000000190 28 6 -0.000000739 -0.000000154 -0.000000261 29 6 0.000000298 0.000001200 0.000000487 30 6 0.000001297 0.000002515 0.000001169 31 6 0.000001321 0.000002385 0.000000962 32 1 0.000005169 -0.000005178 -0.000000820 33 1 0.000005475 0.000000867 0.000001240 34 1 -0.000001032 -0.000000908 -0.000000512 35 1 0.000000004 0.000003774 0.000001309 36 1 -0.000000138 0.000003459 0.000001162 37 1 -0.000000179 0.000000779 0.000000243 38 1 -0.000001017 -0.000001865 -0.000000825 39 1 -0.000003675 -0.000004781 -0.000002282 40 1 -0.000002848 -0.000002093 -0.000001223 41 1 -0.000001568 -0.000001515 -0.000000770 42 1 0.000000278 0.000001335 0.000000494 43 1 0.000002192 0.000003631 0.000001630 44 1 0.000003236 0.000001847 0.000001213 45 1 0.000002364 -0.000000034 0.000000414 46 1 -0.000003788 0.000001497 -0.000000167 47 1 -0.000003752 0.000004074 0.000000712 48 1 -0.000003083 0.000002937 0.000000446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006354 RMS 0.000002236 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 0.000000036 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= 1.27D-11 DEPred=-9.19D-12 R=-1.39D+00 Trust test=-1.39D+00 RLast= 8.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-2.44029009D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052726D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002013 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65389 R6 1.83695 -0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 -0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 -0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 0.00000 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R35 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 -0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 -0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 -0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 -0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 -0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85595 -0.00000 0.00000 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D102 -0.01043 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D103 -0.00195 -0.00000 0.00000 0.00000 0.00000 -0.00195 D104 3.13706 -0.00000 0.00000 0.00000 0.00000 3.13706 D105 0.02911 -0.00000 0.00000 0.00000 0.00000 0.02911 D106 -3.13400 0.00000 0.00000 0.00000 0.00000 -3.13400 D107 -3.11849 -0.00000 0.00000 -0.00000 -0.00000 -3.11849 D108 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D109 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D110 -0.00111 -0.00000 0.00000 0.00000 0.00000 -0.00111 D111 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D112 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D113 -3.13831 -0.00000 0.00000 -0.00000 -0.00000 -3.13831 D114 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00169 D115 0.00455 0.00000 0.00000 0.00000 0.00000 0.00455 D116 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D117 -0.00481 -0.00000 0.00000 -0.00000 -0.00000 -0.00481 D118 3.13355 0.00000 0.00000 0.00000 0.00000 3.13356 D119 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12212 0.00000 0.00000 0.00000 0.00000 3.12212 D122 0.00185 -0.00000 0.00000 0.00000 0.00000 0.00185 D123 -0.01631 0.00000 0.00000 0.00000 0.00000 -0.01631 D124 -3.13658 -0.00000 0.00000 -0.00000 -0.00000 -3.13658 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=-9.819691D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901837 8.101486 6.704210 2 9 0 -1.704632 11.027361 3.033234 3 9 0 2.317923 9.179431 -0.077768 4 8 0 1.178727 8.316919 4.486456 5 7 0 1.080394 11.284866 4.982750 6 7 0 2.362977 11.070294 5.339891 7 7 0 2.165386 13.019803 4.214696 8 7 0 -0.479053 7.325831 6.511564 9 7 0 3.573589 4.012750 12.031484 10 6 0 2.969501 12.137813 4.858377 11 6 0 0.983839 12.443668 4.310740 12 6 0 0.046617 10.313059 5.239229 13 6 0 0.063796 9.133629 4.237090 14 6 0 -1.256565 8.316977 4.394172 15 6 0 -1.258385 7.086944 3.485876 16 6 0 -1.425892 7.893487 5.822672 17 6 0 -2.170079 7.374667 8.070934 18 6 0 -0.876430 7.028218 7.795203 19 6 0 2.818877 4.523972 11.315280 20 6 0 0.069651 6.386336 8.713030 21 6 0 -0.205997 6.278567 10.080085 22 6 0 0.689035 5.667121 10.935956 23 6 0 1.889061 5.153206 10.434081 24 6 0 2.177866 5.258786 9.070990 25 6 0 1.273036 5.869953 8.223218 26 6 0 0.190194 9.631059 2.809689 27 6 0 1.219914 9.176781 1.992226 28 6 0 1.314258 9.633872 0.690921 29 6 0 0.417201 10.536722 0.151818 30 6 0 -0.612064 11.000275 0.959341 31 6 0 -0.703518 10.541395 2.257945 32 1 0 4.029051 12.287948 4.982908 33 1 0 0.047272 12.817211 3.931519 34 1 0 1.001544 7.861371 5.326698 35 1 0 -2.084782 8.971395 4.123438 36 1 0 -2.727150 7.231302 8.980379 37 1 0 -1.121342 6.686746 10.484314 38 1 0 0.469744 5.590286 11.990840 39 1 0 3.104884 4.860979 8.684481 40 1 0 1.490030 5.946626 7.168356 41 1 0 1.939323 8.473082 2.379002 42 1 0 0.526704 10.868984 -0.869550 43 1 0 -1.338847 11.711808 0.596605 44 1 0 -0.907941 10.830808 5.206113 45 1 0 0.197108 9.919362 6.241629 46 1 0 -0.406005 6.452285 3.720484 47 1 0 -2.172321 6.512833 3.626484 48 1 0 -1.194025 7.384736 2.440868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844596 0.000000 3 F 8.625722 5.410557 0.000000 4 O 4.649284 4.215698 4.782660 0.000000 5 N 5.381032 3.409295 5.619001 3.010762 0.000000 6 N 6.196245 4.676318 5.738330 3.116388 1.348558 7 N 7.487608 4.510290 5.761681 4.812948 2.185662 8 N 2.551202 5.225145 7.394471 2.798491 4.521406 9 N 9.328920 12.571113 13.225176 9.010476 10.429974 10 C 7.360139 5.139238 5.791555 4.236087 2.076466 11 C 6.299343 3.296335 5.629745 4.135084 1.343035 12 C 3.966183 2.905772 5.891893 2.415143 1.441834 13 C 3.993366 2.857066 4.868387 1.404376 2.493452 14 C 2.844227 3.065795 5.789563 2.437040 3.823111 15 C 3.753385 3.991354 5.465166 2.907492 5.033197 16 C 1.731700 4.204739 7.105279 2.957838 4.299814 17 C 1.712212 6.239971 9.476322 4.995080 5.949127 18 C 2.538591 6.273389 8.764433 4.102710 5.464258 19 C 8.172340 11.460737 12.317703 7.981816 9.425124 20 C 3.975781 7.546342 9.493905 4.777146 6.239567 21 C 4.689042 8.628735 10.861269 6.112367 7.259522 22 C 6.060377 9.844533 11.674405 6.989798 8.194687 23 C 6.749592 10.109048 11.264697 6.774061 8.244284 24 C 6.283786 9.208949 9.954439 5.600751 7.364224 25 C 4.971588 7.899449 8.997267 4.467654 6.313401 26 C 5.202648 2.364317 3.615052 2.348555 2.872234 27 C 6.351998 3.614043 2.343183 2.638606 3.661519 28 C 7.502220 4.067178 1.343407 4.019804 4.604375 29 C 7.738231 3.611850 2.346847 4.929151 4.933299 30 C 6.830048 2.344242 3.602206 4.779945 4.374154 31 C 5.527661 1.356269 4.054578 3.668433 3.340607 32 H 8.278076 6.185905 6.180718 4.913235 3.114602 33 H 6.214751 2.660760 5.870577 4.673412 2.126149 34 H 4.146272 4.754666 5.716502 0.972072 3.441633 35 H 2.843361 2.357977 6.089107 3.348225 4.013590 36 H 2.443089 7.129105 10.549787 6.052254 6.849074 37 H 4.411444 8.642902 11.384182 6.627373 7.500504 38 H 6.754416 10.701794 12.725920 8.015794 9.050661 39 H 7.106550 9.648435 9.800273 5.768624 7.685552 40 H 4.913995 7.288276 7.977641 3.592741 5.782862 41 H 6.502486 4.497862 2.584180 2.245942 3.927263 42 H 8.762179 4.498407 2.586498 5.968666 5.893127 43 H 7.264998 2.557231 4.498852 5.744074 5.027253 44 H 3.697177 2.322661 6.407234 3.345404 2.051715 45 H 3.622446 3.890768 6.706723 2.571387 2.056593 46 H 4.225122 4.805213 5.411454 2.564166 5.211194 47 H 3.539549 4.577296 6.402696 3.901769 5.932278 48 H 4.648272 3.725632 4.679555 3.268539 5.181232 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844683 6.685056 0.000000 9 N 9.800609 12.008839 7.607229 0.000000 10 C 1.318834 1.356036 6.146603 10.855185 0.000000 11 C 2.201665 1.318032 5.759856 11.721650 2.082381 12 C 2.439070 3.586825 3.289179 9.913030 3.466702 13 C 3.202042 4.418091 2.955681 9.964669 4.225428 14 C 4.645022 5.818809 2.463786 10.009260 5.716111 15 C 5.693743 6.888556 3.133562 10.287179 6.728303 16 C 4.967969 6.462351 1.301272 8.865905 6.185762 17 C 6.454832 8.095331 2.300780 7.744557 7.708655 18 C 5.732425 7.613920 1.376304 6.844106 7.037336 19 C 8.875103 11.091641 6.465481 1.159261 9.984231 20 C 6.211028 8.284323 2.455643 5.378069 7.506462 21 C 7.213163 9.245027 3.729030 4.819456 8.466451 22 C 7.956903 10.070595 4.867340 3.501111 9.165553 23 C 7.822231 10.031972 5.070937 2.586498 9.002253 24 C 6.908618 9.155170 4.228777 3.502166 8.105172 25 C 6.045254 8.245296 2.849414 4.821269 7.313427 26 C 3.632397 4.166415 4.412012 11.316106 4.266789 27 C 4.012337 4.538954 5.170775 11.532289 4.477007 28 C 4.977554 4.960437 6.513287 12.857292 5.135878 29 C 5.566583 5.072358 7.180491 13.915870 5.588329 30 C 5.295752 4.731813 6.659310 13.745455 5.415172 31 C 4.379671 4.266379 5.336995 12.507554 4.775130 32 H 2.094258 2.144530 6.876219 10.879741 1.077355 33 H 3.224549 2.146541 6.090066 12.472485 3.140075 34 H 3.485808 5.403748 1.970502 8.147482 4.730765 35 H 5.066330 5.870423 3.315025 10.915242 6.009336 36 H 7.341690 8.952954 3.340348 7.705039 8.574181 37 H 7.604016 9.498332 4.074765 5.620174 8.837437 38 H 8.823261 10.887669 5.825358 3.481972 9.999546 39 H 7.091707 9.350297 4.862270 3.484480 8.222513 40 H 5.509746 7.694807 2.492162 5.633037 6.771679 41 H 3.961295 4.908518 4.923697 10.758057 4.542997 42 H 6.478393 5.758546 8.249019 14.924079 6.355024 43 H 6.050934 5.203949 7.413688 14.634342 6.075035 44 H 3.282400 3.901275 3.764706 10.637467 4.106548 45 H 2.613190 4.194676 2.693782 8.933706 3.810653 46 H 5.622789 7.070261 2.925499 9.532115 6.709253 47 H 6.653957 7.842344 3.442646 10.483793 7.719864 48 H 5.885570 6.796035 4.133427 11.228551 6.765430 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436315 1.547783 0.000000 14 C 4.696377 2.529180 1.560433 0.000000 15 C 5.865361 3.896806 2.549785 1.529047 0.000000 16 C 5.366274 2.891889 2.504235 1.499542 2.477738 17 C 7.055567 4.643969 4.773102 3.903977 4.683667 18 C 6.702924 4.263239 4.239923 3.656831 4.326620 19 C 10.730915 8.838403 8.884829 8.882446 9.191978 20 C 7.543684 5.242803 5.251827 4.913121 5.438536 21 C 8.526988 6.306729 6.508822 6.130939 6.726410 22 C 9.481666 7.379034 7.568514 7.321341 7.830201 23 C 9.563764 7.550177 7.588021 7.508989 7.869137 24 C 8.701047 6.691061 6.546013 6.559000 6.807605 25 C 7.655381 5.490855 5.291792 5.200808 5.507411 26 C 3.285392 2.527529 1.516868 2.516051 3.004685 27 C 4.012953 3.634663 2.525448 3.555497 3.569366 28 C 4.594260 4.770253 3.793312 4.696532 4.573522 29 C 4.610223 5.105791 4.333937 5.072113 5.081781 30 C 3.982734 4.384469 3.832074 4.406080 4.702687 31 C 3.267994 3.082677 2.547075 3.133268 3.707954 32 H 3.122399 4.452602 5.121447 6.637241 7.566275 33 H 1.077265 2.825046 3.696271 4.708094 5.894005 34 H 4.693605 2.632548 1.919702 2.485204 3.015898 35 H 4.637693 2.754617 2.157689 1.089726 2.154199 36 H 7.921220 5.584552 5.822973 4.937064 5.689260 37 H 8.699825 6.482684 6.813192 6.306010 7.011211 38 H 10.306167 8.250326 8.534677 8.253747 8.806862 39 H 9.006976 7.137783 6.876267 7.026586 7.142726 40 H 7.115740 4.987055 4.558887 4.567105 4.734424 41 H 4.517756 3.892139 2.721473 3.781399 3.656758 42 H 5.433600 6.152781 5.413272 6.115518 6.038220 43 H 4.441316 5.042813 4.676275 5.094425 5.453780 44 H 2.642317 1.086435 2.182589 2.664608 4.135039 45 H 3.274049 1.087406 2.157156 2.844979 4.211321 46 H 6.178733 4.173372 2.770777 2.157402 1.088295 47 H 6.753100 4.686827 3.498804 2.163998 1.088418 48 H 5.816555 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598630 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713988 3.015914 2.496426 3.708662 1.398727 22 C 5.964503 4.393017 3.763987 2.446815 2.417087 23 C 6.305803 5.195765 4.257615 1.427237 2.791573 24 C 5.520896 4.937782 3.753298 2.446975 2.417452 25 C 4.140233 3.760638 2.478907 3.709735 1.398107 26 C 3.835226 6.192164 5.724319 10.263401 6.737373 27 C 4.829021 7.189601 6.533416 10.541568 7.367421 28 C 6.072251 8.468129 7.877777 11.884947 8.743556 29 C 6.522443 8.910949 8.509078 12.905196 9.520548 30 C 5.828073 8.133093 7.910508 12.686975 9.048362 31 C 4.498947 6.780104 6.559996 11.430310 7.715597 32 H 7.054991 8.491492 7.722532 10.091719 8.026187 33 H 5.476288 7.188372 7.020949 11.444629 8.013707 34 H 2.477795 4.222192 3.211612 7.092535 3.809383 35 H 2.117408 4.259054 4.326420 9.774868 5.691087 36 H 3.478919 1.076091 2.207046 6.598471 2.933861 37 H 4.824923 2.719832 2.721746 4.570932 2.155494 38 H 6.851603 5.051568 4.634997 2.666802 3.396735 39 H 6.157434 5.875398 4.619373 2.667673 3.397083 40 H 3.755494 4.031172 2.676362 4.581131 2.144025 41 H 4.849687 7.105758 6.273064 9.809493 6.926044 42 H 7.579713 9.970715 9.581139 13.927790 10.589092 43 H 6.472938 8.681436 8.600562 13.558822 9.809224 44 H 3.045698 4.663164 4.600443 9.538725 5.745214 45 H 2.629416 3.927519 3.453229 7.856580 4.313507 46 H 2.745255 4.784262 4.142020 8.473440 5.015587 47 H 2.699371 4.527240 4.395813 9.380044 5.560161 48 H 3.427709 5.714056 5.375582 10.150988 6.475624 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015912 9.055268 9.003815 7.891230 6.680177 27 C 8.708980 9.622362 9.375598 8.147224 7.054303 28 C 10.085914 11.003943 10.739457 9.492774 8.420469 29 C 10.820848 11.835731 11.699297 10.512287 9.362622 30 C 10.278492 11.387197 11.411159 10.322173 9.090529 31 C 8.922170 10.050156 10.129326 9.089880 7.830302 32 H 8.945921 9.509461 9.230351 8.339569 7.699733 33 H 8.979024 10.029845 10.218242 9.385275 8.257456 34 H 5.153457 6.031267 5.848693 4.709237 3.525519 35 H 6.801677 8.063665 8.378199 7.512118 6.140202 36 H 2.910888 4.235713 5.266986 5.287553 4.292791 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150517 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290053 9.091650 8.712543 7.427739 6.432346 42 H 11.895516 12.901771 12.739631 11.533213 10.403161 43 H 10.988169 12.147128 12.256043 11.217128 9.955623 44 H 6.706059 7.876871 8.209143 7.450296 6.202392 45 H 5.305811 6.352972 6.569292 5.800832 4.634871 46 H 6.365116 7.340206 7.212996 6.060424 4.840754 47 H 6.750577 7.894997 8.042810 7.080919 5.780463 48 H 7.781867 8.869197 8.853056 7.736139 6.466571 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385749 1.380328 32 H 5.149637 5.149251 5.730216 6.281057 6.275917 33 H 3.380902 4.288202 4.715970 4.429855 3.545395 34 H 3.182046 3.591196 4.972925 5.854770 5.615181 35 H 2.708618 3.937672 4.875912 4.948124 4.036925 36 H 7.235133 8.258237 9.529976 9.937617 9.111301 37 H 8.324000 9.154087 10.513242 11.133279 10.468573 38 H 10.034916 10.648849 12.031291 12.830916 12.334190 39 H 8.109394 8.183248 9.480710 10.594529 10.544404 40 H 5.853427 6.107306 7.455458 8.452913 8.277079 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896230 4.194358 5.172793 5.233392 4.260439 45 H 3.444036 4.433394 5.669205 6.124979 5.452128 46 H 3.360001 3.612945 4.718057 5.485952 5.324527 47 H 3.996494 4.612448 5.524006 5.913595 5.448411 48 H 2.664218 3.039705 3.796368 4.215544 3.950407 31 32 33 34 35 31 C 0.000000 32 H 5.733505 0.000000 33 H 2.922991 4.152120 0.000000 34 H 4.416674 5.373878 5.236173 0.000000 35 H 2.802295 7.008364 4.401453 3.493622 0.000000 36 H 7.761632 9.337863 8.024387 5.258282 5.199081 37 H 9.094287 9.389647 9.049165 5.699771 6.827048 38 H 10.982680 10.326589 10.833263 7.060554 8.936079 39 H 9.384638 8.349587 9.759163 4.970021 8.039358 40 H 7.073592 7.171832 7.730693 2.701217 5.585700 41 H 3.358152 5.069565 4.986143 3.153178 4.414158 42 H 3.376682 6.966430 5.203432 6.903962 5.945640 43 H 2.129215 6.955998 3.776890 6.532769 4.528226 44 H 2.969385 5.152374 2.546138 3.532453 2.452460 45 H 4.131319 4.677431 3.708987 2.391556 3.254597 46 H 4.352971 7.437634 6.384535 2.558641 3.053945 47 H 4.501066 8.581891 6.690652 3.844828 2.509811 48 H 3.199774 7.601577 5.768418 3.657283 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266491 0.000000 38 H 4.687850 2.450183 0.000000 39 H 6.302270 4.943056 4.290438 0.000000 40 H 4.766386 4.285163 4.942096 2.466783 0.000000 41 H 8.179008 8.846171 10.141874 7.359680 5.433485 42 H 10.992789 12.211363 13.901709 11.576815 9.474468 43 H 9.606768 11.093482 13.060345 11.493230 9.188459 44 H 5.523681 6.714030 8.682949 7.990035 5.784107 45 H 4.824697 5.494406 7.201990 6.325340 4.279381 46 H 5.801817 6.805591 8.361146 6.284892 3.967173 47 H 5.430307 6.940075 8.820094 7.494055 5.126233 48 H 6.718573 8.074002 9.858506 7.989536 5.623296 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517984 0.000000 44 H 4.653853 6.242864 4.712686 0.000000 45 H 4.477379 7.181872 6.118686 1.767529 0.000000 46 H 3.373983 6.437825 6.188004 4.650860 4.329035 47 H 4.722754 6.817265 6.074881 4.768521 4.904857 48 H 3.317558 5.104876 4.705935 4.427623 4.775497 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390042 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4043231420 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3644779939 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000034 0.000002 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2391. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3533 1026. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2391. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3444 3303. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000041 0.000004260 0.000001442 2 9 0.000002361 0.000003590 0.000001684 3 9 -0.000001832 -0.000001391 -0.000000748 4 8 -0.000000865 -0.000000908 -0.000000433 5 7 0.000003794 -0.000000949 0.000000347 6 7 0.000003906 -0.000002963 -0.000000410 7 7 0.000005713 -0.000002414 0.000000284 8 7 -0.000001119 0.000000816 0.000000201 9 7 -0.000003223 -0.000006305 -0.000002700 10 6 0.000004742 -0.000003671 -0.000000297 11 6 0.000005166 -0.000000175 0.000000650 12 6 0.000002316 0.000000298 0.000000564 13 6 0.000000493 0.000000524 0.000000313 14 6 -0.000000848 0.000002501 0.000000788 15 6 -0.000002965 0.000002790 0.000000426 16 6 -0.000000858 0.000002496 0.000000630 17 6 -0.000000329 0.000002910 0.000000896 18 6 -0.000001058 0.000001125 0.000000245 19 6 -0.000002940 -0.000005028 -0.000002284 20 6 -0.000001461 -0.000000443 -0.000000375 21 6 -0.000000955 -0.000000394 -0.000000368 22 6 -0.000001354 -0.000001906 -0.000000917 23 6 -0.000002383 -0.000003488 -0.000001621 24 6 -0.000002906 -0.000003596 -0.000001675 25 6 -0.000002489 -0.000002050 -0.000001105 26 6 0.000000296 0.000000899 0.000000381 27 6 -0.000000634 -0.000000392 -0.000000457 28 6 -0.000000722 -0.000000217 -0.000000159 29 6 0.000000314 0.000001229 0.000000505 30 6 0.000001437 0.000002505 0.000000915 31 6 0.000001209 0.000002343 0.000001021 32 1 0.000005119 -0.000005177 -0.000000867 33 1 0.000005332 0.000000726 0.000001252 34 1 -0.000001013 -0.000000913 -0.000000472 35 1 -0.000000035 0.000003856 0.000001267 36 1 -0.000000116 0.000003509 0.000001148 37 1 -0.000000171 0.000000836 0.000000241 38 1 -0.000001003 -0.000001837 -0.000000813 39 1 -0.000003691 -0.000004789 -0.000002281 40 1 -0.000002866 -0.000002095 -0.000001232 41 1 -0.000001602 -0.000001502 -0.000000806 42 1 0.000000260 0.000001340 0.000000530 43 1 0.000002195 0.000003634 0.000001641 44 1 0.000003076 0.000001857 0.000001166 45 1 0.000002403 0.000000016 0.000000481 46 1 -0.000003826 0.000001508 -0.000000162 47 1 -0.000003793 0.000004047 0.000000714 48 1 -0.000003115 0.000002989 0.000000451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006305 RMS 0.000002237 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 0.000000062 Search for a local minimum. Step number 259 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 259 DE= 1.18D-11 DEPred=-9.82D-12 R=-1.20D+00 Trust test=-1.20D+00 RLast= 8.14D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-7.01594791D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052725D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003681 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 -0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 -0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65389 -0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 -0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05306 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 -0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 -0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 -0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 -0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 -0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 -0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 -0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 -0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 -0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85595 -0.00000 0.00000 -0.00000 -0.00000 1.85595 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12652 0.00000 0.00000 0.00000 0.00000 2.12652 A5 2.23828 -0.00000 0.00000 -0.00000 -0.00000 2.23828 A6 1.78433 -0.00000 0.00000 -0.00000 -0.00000 1.78433 A7 1.78512 0.00000 0.00000 0.00000 0.00000 1.78512 A8 1.95843 -0.00000 0.00000 -0.00000 -0.00000 1.95843 A9 2.01205 0.00000 0.00000 0.00000 0.00000 2.01205 A10 2.12104 -0.00000 0.00000 0.00000 0.00000 2.12104 A11 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A12 1.92748 -0.00000 0.00000 -0.00000 -0.00000 1.92748 A13 2.13866 -0.00000 0.00000 -0.00000 -0.00000 2.13866 A14 2.21698 0.00000 0.00000 0.00000 0.00000 2.21698 A15 1.97194 0.00000 0.00000 0.00000 0.00000 1.97194 A16 1.87898 -0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.88470 -0.00000 0.00000 0.00000 0.00000 1.88470 A18 1.93174 0.00000 0.00000 -0.00000 -0.00000 1.93174 A19 1.89592 -0.00000 0.00000 0.00000 0.00000 1.89592 A20 1.89888 0.00000 0.00000 -0.00000 -0.00000 1.89888 A21 1.91452 -0.00000 0.00000 0.00000 0.00000 1.91452 A22 1.92787 0.00000 0.00000 -0.00000 -0.00000 1.92787 A23 1.86674 0.00000 0.00000 0.00000 0.00000 1.86674 A24 1.90099 -0.00000 0.00000 -0.00000 -0.00000 1.90099 A25 1.93940 0.00000 0.00000 -0.00000 -0.00000 1.93940 A26 1.91438 0.00000 0.00000 0.00000 0.00000 1.91438 A27 1.94144 0.00000 0.00000 -0.00000 -0.00000 1.94144 A28 1.91691 -0.00000 0.00000 -0.00000 -0.00000 1.91691 A29 1.87947 0.00000 0.00000 -0.00000 -0.00000 1.87947 A30 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A31 1.91199 -0.00000 0.00000 -0.00000 -0.00000 1.91199 A32 1.89700 -0.00000 0.00000 -0.00000 -0.00000 1.89700 A33 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A34 1.92685 0.00000 0.00000 0.00000 0.00000 1.92685 A35 1.92851 -0.00000 0.00000 -0.00000 -0.00000 1.92851 A36 1.89886 0.00000 0.00000 -0.00000 -0.00000 1.89886 A37 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A38 1.89439 0.00000 0.00000 -0.00000 -0.00000 1.89439 A39 1.98566 -0.00000 0.00000 0.00000 0.00000 1.98566 A40 2.14989 -0.00000 0.00000 -0.00000 -0.00000 2.14989 A41 2.14761 0.00000 0.00000 0.00000 0.00000 2.14761 A42 1.92937 0.00000 0.00000 -0.00000 -0.00000 1.92937 A43 2.10588 -0.00000 0.00000 0.00000 0.00000 2.10589 A44 2.24780 -0.00000 0.00000 -0.00000 -0.00000 2.24779 A45 1.98937 0.00000 0.00000 0.00000 0.00000 1.98937 A46 2.08545 0.00000 0.00000 0.00000 0.00000 2.08545 A47 2.20833 -0.00000 0.00000 -0.00000 -0.00000 2.20833 A48 2.11579 -0.00000 0.00000 -0.00000 -0.00000 2.11579 A49 2.09186 0.00000 0.00000 0.00000 0.00000 2.09186 A50 2.07553 -0.00000 0.00000 0.00000 0.00000 2.07553 A51 2.10838 0.00000 0.00000 -0.00000 -0.00000 2.10838 A52 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09832 A53 2.07639 0.00000 0.00000 0.00000 0.00000 2.07639 A54 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A55 2.10031 -0.00000 0.00000 0.00000 0.00000 2.10031 A56 2.09266 -0.00000 0.00000 -0.00000 -0.00000 2.09266 A57 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A58 2.09549 0.00000 0.00000 0.00000 0.00000 2.09549 A59 2.09396 -0.00000 0.00000 0.00000 0.00000 2.09396 A60 2.09020 -0.00000 0.00000 -0.00000 -0.00000 2.09020 A61 2.09272 0.00000 0.00000 -0.00000 -0.00000 2.09272 A62 2.10026 0.00000 0.00000 0.00000 0.00000 2.10026 A63 2.10810 -0.00000 0.00000 -0.00000 -0.00000 2.10810 A64 2.08179 -0.00000 0.00000 -0.00000 -0.00000 2.08179 A65 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A66 2.10319 0.00000 0.00000 0.00000 0.00000 2.10319 A67 2.13501 0.00000 0.00000 -0.00000 -0.00000 2.13501 A68 2.04497 -0.00000 0.00000 0.00000 0.00000 2.04497 A69 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A70 2.09013 -0.00000 0.00000 0.00000 0.00000 2.09013 A71 2.10361 -0.00000 0.00000 -0.00000 -0.00000 2.10361 A72 2.06888 -0.00000 0.00000 0.00000 0.00000 2.06888 A73 2.07449 -0.00000 0.00000 -0.00000 -0.00000 2.07449 A74 2.13982 0.00000 0.00000 0.00000 0.00000 2.13982 A75 2.06295 0.00000 0.00000 -0.00000 -0.00000 2.06295 A76 2.09924 -0.00000 0.00000 0.00000 0.00000 2.09924 A77 2.12099 -0.00000 0.00000 -0.00000 -0.00000 2.12099 A78 2.07770 0.00000 0.00000 0.00000 0.00000 2.07770 A79 2.12204 -0.00000 0.00000 -0.00000 -0.00000 2.12204 A80 2.08344 -0.00000 0.00000 -0.00000 -0.00000 2.08344 A81 2.07417 0.00000 0.00000 0.00000 0.00000 2.07417 A82 2.05734 0.00000 0.00000 0.00000 0.00000 2.05734 A83 2.15148 -0.00000 0.00000 -0.00000 -0.00000 2.15148 A84 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 A85 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 D1 0.00036 0.00000 0.00000 0.00000 0.00000 0.00037 D2 3.13329 0.00000 0.00000 0.00001 0.00001 3.13329 D3 0.00539 -0.00000 0.00000 -0.00000 -0.00000 0.00539 D4 -3.11981 -0.00000 0.00000 -0.00000 -0.00000 -3.11981 D5 1.23306 -0.00000 0.00000 -0.00001 -0.00001 1.23305 D6 -0.86259 0.00000 0.00000 -0.00001 -0.00001 -0.86260 D7 -2.94505 -0.00000 0.00000 -0.00001 -0.00001 -2.94506 D8 0.00640 0.00000 0.00000 -0.00000 -0.00000 0.00640 D9 3.07635 0.00000 0.00000 0.00000 0.00000 3.07635 D10 -0.00823 -0.00000 0.00000 0.00000 0.00000 -0.00823 D11 -3.13780 -0.00000 0.00000 -0.00000 -0.00000 -3.13780 D12 -3.07232 -0.00000 0.00000 -0.00000 -0.00000 -3.07232 D13 0.08130 -0.00000 0.00000 -0.00001 -0.00001 0.08129 D14 -1.35649 0.00000 0.00000 0.00004 0.00004 -1.35645 D15 2.78832 0.00000 0.00000 0.00004 0.00004 2.78836 D16 0.74079 0.00000 0.00000 0.00004 0.00004 0.74083 D17 1.69923 0.00000 0.00000 0.00004 0.00004 1.69927 D18 -0.43915 0.00000 0.00000 0.00004 0.00004 -0.43911 D19 -2.48668 0.00000 0.00000 0.00005 0.00005 -2.48664 D20 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D21 3.13065 0.00000 0.00000 0.00000 0.00000 3.13065 D22 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D23 -3.13520 -0.00000 0.00000 -0.00000 -0.00000 -3.13520 D24 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00600 D25 3.13490 -0.00000 0.00000 0.00000 0.00000 3.13490 D26 -0.00604 -0.00000 0.00000 -0.00000 -0.00000 -0.00604 D27 -3.13897 -0.00000 0.00000 -0.00001 -0.00001 -3.13898 D28 0.01043 0.00000 0.00000 0.00000 0.00000 0.01043 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0.00001 -1.01968 D48 0.08295 0.00000 0.00000 -0.00000 -0.00000 0.08295 D49 -3.06485 0.00000 0.00000 0.00000 0.00000 -3.06485 D50 2.17209 0.00000 0.00000 -0.00000 -0.00000 2.17209 D51 -0.97570 0.00000 0.00000 0.00000 0.00000 -0.97570 D52 -2.00819 -0.00000 0.00000 -0.00000 -0.00000 -2.00820 D53 1.12720 -0.00000 0.00000 -0.00000 -0.00000 1.12719 D54 1.01962 -0.00000 0.00000 0.00000 0.00000 1.01962 D55 3.11412 -0.00000 0.00000 0.00000 0.00000 3.11412 D56 -1.07329 -0.00000 0.00000 0.00000 0.00000 -1.07328 D57 -1.10581 0.00000 0.00000 0.00000 0.00000 -1.10581 D58 0.98870 0.00000 0.00000 0.00000 0.00000 0.98870 D59 3.08447 0.00000 0.00000 0.00000 0.00000 3.08448 D60 3.09546 -0.00000 0.00000 0.00000 0.00000 3.09546 D61 -1.09322 0.00000 0.00000 0.00000 0.00000 -1.09322 D62 1.00256 -0.00000 0.00000 0.00000 0.00000 1.00256 D63 2.29886 -0.00000 0.00000 0.00000 0.00000 2.29887 D64 -0.85220 0.00000 0.00000 0.00001 0.00001 -0.85219 D65 -1.84430 -0.00000 0.00000 0.00001 0.00001 -1.84430 D66 1.28782 0.00000 0.00000 0.00001 0.00001 1.28783 D67 0.24678 -0.00000 0.00000 0.00001 0.00001 0.24679 D68 -2.90428 0.00000 0.00000 0.00001 0.00001 -2.90427 D69 -0.00996 0.00000 0.00000 -0.00000 -0.00000 -0.00997 D70 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14024 D71 3.11353 0.00000 0.00000 -0.00000 -0.00000 3.11353 D72 -0.01944 -0.00000 0.00000 -0.00000 -0.00000 -0.01945 D73 2.94440 -0.00000 0.00000 -0.00004 -0.00004 2.94436 D74 -0.19634 -0.00000 0.00000 -0.00004 -0.00004 -0.19638 D75 -0.20625 -0.00000 0.00000 -0.00004 -0.00004 -0.20628 D76 2.93620 -0.00000 0.00000 -0.00004 -0.00004 2.93617 D77 3.13680 0.00000 0.00000 0.00000 0.00000 3.13681 D78 -0.01909 -0.00000 0.00000 -0.00000 -0.00000 -0.01909 D79 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D80 3.12166 -0.00000 0.00000 -0.00000 -0.00000 3.12165 D81 -3.13958 -0.00000 0.00000 -0.00000 -0.00000 -3.13958 D82 -0.00489 -0.00000 0.00000 -0.00000 -0.00000 -0.00489 D83 0.00285 0.00000 0.00000 0.00000 0.00000 0.00285 D84 3.13754 -0.00000 0.00000 0.00000 0.00000 3.13754 D85 0.00464 -0.00000 0.00000 -0.00000 -0.00000 0.00464 D86 3.13879 -0.00000 0.00000 -0.00000 -0.00000 3.13879 D87 -3.12283 0.00000 0.00000 0.00000 0.00000 -3.12283 D88 0.01132 0.00000 0.00000 0.00000 0.00000 0.01133 D89 3.13839 -0.00000 0.00000 -0.00000 -0.00000 3.13839 D90 -0.00082 0.00000 0.00000 0.00000 0.00000 -0.00082 D91 0.00420 0.00000 0.00000 0.00000 0.00000 0.00420 D92 -3.13501 0.00000 0.00000 0.00000 0.00000 -3.13501 D93 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D94 0.00294 0.00000 0.00000 0.00000 0.00000 0.00294 D95 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D96 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D97 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D98 -3.13377 -0.00000 0.00000 -0.00000 -0.00000 -3.13377 D99 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D100 0.00534 0.00000 0.00000 -0.00000 -0.00000 0.00534 D101 3.13375 0.00000 0.00000 0.00000 0.00000 3.13375 D102 -0.01043 0.00000 0.00000 0.00000 0.00000 -0.01042 D103 -0.00195 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D104 3.13706 0.00000 0.00000 -0.00000 -0.00000 3.13706 D105 0.02911 0.00000 0.00000 -0.00000 -0.00000 0.02910 D106 -3.13400 -0.00000 0.00000 -0.00000 -0.00000 -3.13401 D107 -3.11849 0.00000 0.00000 0.00000 0.00000 -3.11849 D108 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D109 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D110 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D111 0.00276 -0.00000 0.00000 0.00000 0.00000 0.00276 D112 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D113 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13831 D114 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 D115 0.00455 -0.00000 0.00000 -0.00000 -0.00000 0.00455 D116 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D117 -0.00481 0.00000 0.00000 0.00000 0.00000 -0.00481 D118 3.13356 -0.00000 0.00000 -0.00000 -0.00000 3.13355 D119 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12212 -0.00000 0.00000 -0.00000 -0.00000 3.12212 D122 0.00185 0.00000 0.00000 -0.00000 -0.00000 0.00185 D123 -0.01631 -0.00000 0.00000 -0.00000 -0.00000 -0.01631 D124 -3.13658 0.00000 0.00000 0.00000 0.00000 -3.13658 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 0.000037 0.000004 NO Predicted change in Energy=-3.143390D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901839 8.101465 6.704193 2 9 0 -1.704617 11.027363 3.033255 3 9 0 2.317928 9.179457 -0.077774 4 8 0 1.178730 8.316890 4.486442 5 7 0 1.080395 11.284851 4.982749 6 7 0 2.362994 11.070271 5.339828 7 7 0 2.165345 13.019824 4.214719 8 7 0 -0.479054 7.325815 6.511555 9 7 0 3.573585 4.012785 12.031508 10 6 0 2.969492 12.137813 4.858332 11 6 0 0.983805 12.443680 4.310791 12 6 0 0.046632 10.313030 5.239236 13 6 0 0.063804 9.133609 4.237086 14 6 0 -1.256562 8.316962 4.394162 15 6 0 -1.258386 7.086936 3.485859 16 6 0 -1.425892 7.893468 5.822660 17 6 0 -2.170083 7.374654 8.070922 18 6 0 -0.876433 7.028206 7.795195 19 6 0 2.818873 4.523997 11.315299 20 6 0 0.069648 6.386333 8.713028 21 6 0 -0.205984 6.278613 10.080090 22 6 0 0.689048 5.667176 10.935968 23 6 0 1.889057 5.153221 10.434092 24 6 0 2.177846 5.258753 9.070994 25 6 0 1.273016 5.869912 8.223216 26 6 0 0.190202 9.631055 2.809690 27 6 0 1.219920 9.176784 1.992220 28 6 0 1.314265 9.633892 0.690921 29 6 0 0.417213 10.536753 0.151831 30 6 0 -0.612050 11.000299 0.959360 31 6 0 -0.703506 10.541403 2.257958 32 1 0 4.029046 12.287948 4.982823 33 1 0 0.047220 12.817231 3.931622 34 1 0 1.001549 7.861343 5.326685 35 1 0 -2.084775 8.971387 4.123430 36 1 0 -2.727155 7.231290 8.980367 37 1 0 -1.121314 6.686825 10.484318 38 1 0 0.469771 5.590380 11.990857 39 1 0 3.104851 4.860916 8.684485 40 1 0 1.489997 5.946549 7.168348 41 1 0 1.939326 8.473076 2.378986 42 1 0 0.526717 10.869029 -0.869532 43 1 0 -1.338830 11.711840 0.596634 44 1 0 -0.907931 10.830772 5.206139 45 1 0 0.197140 9.919326 6.241630 46 1 0 -0.406011 6.452269 3.720465 47 1 0 -2.172327 6.512829 3.626460 48 1 0 -1.194022 7.384734 2.440853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844585 0.000000 3 F 8.625724 5.410557 0.000000 4 O 4.649287 4.215697 4.782663 0.000000 5 N 5.381032 3.409270 5.618992 3.010778 0.000000 6 N 6.196271 4.676278 5.738259 3.116385 1.348558 7 N 7.487596 4.510251 5.761701 4.812986 2.185662 8 N 2.551202 5.225135 7.394482 2.798492 4.521404 9 N 9.328918 12.571089 13.225199 9.010476 10.429955 10 C 7.360152 5.139192 5.791506 4.236104 2.076466 11 C 6.299321 3.296311 5.629790 4.135123 1.343035 12 C 3.966183 2.905769 5.891890 2.415144 1.441835 13 C 3.993367 2.857066 4.868387 1.404375 2.493454 14 C 2.844226 3.065794 5.789567 2.437040 3.823110 15 C 3.753383 3.991358 5.465176 2.907489 5.033197 16 C 1.731700 4.204731 7.105285 2.957840 4.299815 17 C 1.712212 6.239955 9.476329 4.995083 5.949123 18 C 2.538590 6.273374 8.764443 4.102712 5.464252 19 C 8.172338 11.460714 12.317725 7.981816 9.425106 20 C 3.975780 7.546323 9.493920 4.777148 6.239557 21 C 4.689041 8.628697 10.861272 6.112357 7.259482 22 C 6.060376 9.844496 11.674412 6.989789 8.194647 23 C 6.749591 10.109027 11.264716 6.774061 8.244268 24 C 6.283785 9.208945 9.954471 5.600763 7.364238 25 C 4.971587 7.899449 8.997297 4.467669 6.313421 26 C 5.202646 2.364318 3.615052 2.348556 2.872224 27 C 6.351999 3.614044 2.343183 2.638609 3.661513 28 C 7.502220 4.067178 1.343407 4.019806 4.604362 29 C 7.738228 3.611850 2.346847 4.929153 4.933278 30 C 6.830042 2.344243 3.602205 4.779946 4.374128 31 C 5.527655 1.356269 4.054578 3.668434 3.340584 32 H 8.278099 6.185853 6.180637 4.913247 3.114602 33 H 6.214705 2.660756 5.870670 4.673458 2.126148 34 H 4.146279 4.754665 5.716507 0.972072 3.441645 35 H 2.843360 2.357974 6.089105 3.348224 4.013583 36 H 2.443089 7.129088 10.549793 6.052258 6.849069 37 H 4.411442 8.642850 11.384173 6.627354 7.500441 38 H 6.754415 10.701747 12.725919 8.015780 9.050605 39 H 7.106549 9.648443 9.800318 5.768645 7.685585 40 H 4.913993 7.288293 7.977684 3.592773 5.782913 41 H 6.502491 4.497863 2.584180 2.245946 3.927266 42 H 8.762176 4.498407 2.586498 5.968668 5.893103 43 H 7.264990 2.557231 4.498852 5.744075 5.027223 44 H 3.697155 2.322666 6.407241 3.345403 2.051714 45 H 3.622465 3.890771 6.706715 2.571382 2.056595 46 H 4.225120 4.805218 5.411471 2.564164 5.211201 47 H 3.539547 4.577298 6.402706 3.901767 5.932277 48 H 4.648270 3.725640 4.679563 3.268532 5.181228 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844701 6.685061 0.000000 9 N 9.800624 12.008834 7.607229 0.000000 10 C 1.318834 1.356036 6.146620 10.855205 0.000000 11 C 2.201666 1.318032 5.759850 11.721623 2.082381 12 C 2.439070 3.586825 3.289164 9.912995 3.466703 13 C 3.202026 4.418104 2.955677 9.964659 4.225424 14 C 4.645016 5.818811 2.463787 10.009262 5.716107 15 C 5.693729 6.888566 3.133570 10.287200 6.728298 16 C 4.967984 6.462352 1.301273 8.865905 6.185773 17 C 6.454862 8.095319 2.300781 7.744555 7.708674 18 C 5.732451 7.613915 1.376303 6.844105 7.037356 19 C 8.875121 11.091636 6.465481 1.159261 9.984252 20 C 6.211053 8.284318 2.455643 5.378069 7.506483 21 C 7.213163 9.244983 3.729027 4.819456 8.466441 22 C 7.956904 10.070555 4.867337 3.501110 9.165546 23 C 7.822251 10.031968 5.070937 2.586498 9.002275 24 C 6.908663 9.155205 4.228780 3.502167 8.105226 25 C 6.045305 8.245334 2.849418 4.821269 7.313484 26 C 3.632350 4.166420 4.412012 11.316103 4.266757 27 C 4.012280 4.538974 5.170782 11.532299 4.476973 28 C 4.977484 4.960446 6.513294 12.857305 5.135825 29 C 5.566508 5.072343 7.180495 13.915875 5.588262 30 C 5.295685 4.731783 6.659309 13.745449 5.415105 31 C 4.379616 4.266356 5.336991 12.507543 4.775079 32 H 2.094259 2.144529 6.876245 10.879785 1.077355 33 H 3.224549 2.146542 6.090047 12.472437 3.140075 34 H 3.485818 5.403778 1.970506 8.147480 4.730787 35 H 5.066319 5.870409 3.315025 10.915240 6.009322 36 H 7.341724 8.952937 3.340348 7.705035 8.574201 37 H 7.603997 9.498256 4.074757 5.620175 8.837402 38 H 8.823247 10.887605 5.825354 3.481971 9.999520 39 H 7.091768 9.350362 4.862275 3.484480 8.222591 40 H 5.509822 7.694884 2.492170 5.633038 6.771767 41 H 3.961249 4.908555 4.923708 10.758075 4.542982 42 H 6.478315 5.758527 8.249024 14.924086 6.354950 43 H 6.050867 5.203903 7.413685 14.634330 6.074961 44 H 3.282405 3.901268 3.764674 10.637416 4.106548 45 H 2.613206 4.194674 2.693770 8.933661 3.810661 46 H 5.622781 7.070286 2.925509 9.532141 6.709260 47 H 6.653949 7.842348 3.442658 10.483824 7.719860 48 H 5.885542 6.796042 4.133434 11.228571 6.765412 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436336 1.547783 0.000000 14 C 4.696381 2.529180 1.560433 0.000000 15 C 5.865377 3.896805 2.549785 1.529047 0.000000 16 C 5.366267 2.891884 2.504235 1.499542 2.477739 17 C 7.055539 4.643957 4.773100 3.903977 4.683672 18 C 6.702904 4.263220 4.239918 3.656831 4.326629 19 C 10.730889 8.838369 8.884820 8.882448 9.191998 20 C 7.543661 5.242777 5.251820 4.913122 5.438549 21 C 8.526926 6.306680 6.508801 6.130935 6.726428 22 C 9.481607 7.378985 7.568495 7.321338 7.830220 23 C 9.563738 7.550145 7.588012 7.508990 7.869155 24 C 8.701060 6.691051 6.546018 6.559006 6.807619 25 C 7.655399 5.490852 5.291800 5.200814 5.507422 26 C 3.285418 2.527528 1.516868 2.516052 3.004689 27 C 4.012995 3.634662 2.525448 3.555500 3.569373 28 C 4.594297 4.770250 3.793312 4.696536 4.573532 29 C 4.610243 5.105787 4.333937 5.072116 5.081792 30 C 3.982736 4.384465 3.832074 4.406082 4.702697 31 C 3.267996 3.082673 2.547075 3.133269 3.707961 32 H 3.122398 4.452602 5.121437 6.637236 7.566265 33 H 1.077265 2.825044 3.696302 4.708101 5.894031 34 H 4.693631 2.632544 1.919701 2.485207 3.015900 35 H 4.637683 2.754619 2.157690 1.089726 2.154199 36 H 7.921186 5.584540 5.822971 4.937064 5.689265 37 H 8.699732 6.482619 6.813161 6.306000 7.011227 38 H 10.306085 8.250265 8.534650 8.253742 8.806884 39 H 9.007017 7.137787 6.876281 7.026596 7.142739 40 H 7.115798 4.987077 4.558912 4.567116 4.734429 41 H 4.517807 3.892139 2.721474 3.781403 3.656763 42 H 5.433618 6.152777 5.413272 6.115522 6.038232 43 H 4.441304 5.042809 4.676275 5.094427 5.453791 44 H 2.642307 1.086435 2.182589 2.664599 4.135032 45 H 3.274042 1.087406 2.157157 2.844988 4.211326 46 H 6.178760 4.173371 2.770778 2.157402 1.088295 47 H 6.753108 4.686827 3.498805 2.163998 1.088418 48 H 5.816574 4.236164 2.804843 2.165266 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222943 1.367327 0.000000 19 C 7.716245 6.598628 5.684846 0.000000 20 C 3.586408 2.530903 1.466113 4.218809 0.000000 21 C 4.713984 3.015916 2.496425 3.708662 1.398726 22 C 5.964501 4.393017 3.763986 2.446815 2.417086 23 C 6.305802 5.195763 4.257614 1.427237 2.791572 24 C 5.520899 4.937779 3.753298 2.446975 2.417452 25 C 4.140236 3.760635 2.478907 3.709735 1.398107 26 C 3.835226 6.192162 5.724316 10.263398 6.737370 27 C 4.829025 7.189604 6.533421 10.541578 7.367428 28 C 6.072255 8.468132 7.877783 11.884959 8.743564 29 C 6.522445 8.910947 8.509079 12.905201 9.520550 30 C 5.828072 8.133086 7.910503 12.686969 9.048357 31 C 4.498944 6.780096 6.559988 11.430299 7.715588 32 H 7.055007 8.491526 7.722567 10.091764 8.026227 33 H 5.476270 7.188317 7.020908 11.444582 8.013663 34 H 2.477800 4.222198 3.211616 7.092534 3.809385 35 H 2.117408 4.259053 4.326418 9.774866 5.691085 36 H 3.478919 1.076091 2.207045 6.598467 2.933859 37 H 4.824916 2.719835 2.721744 4.570932 2.155493 38 H 6.851599 5.051569 4.634997 2.666802 3.396734 39 H 6.157438 5.875395 4.619373 2.667673 3.397083 40 H 3.755500 4.031167 2.676361 4.581131 2.144024 41 H 4.849694 7.105766 6.273074 9.809511 6.926058 42 H 7.579715 9.970713 9.581140 13.927796 10.589095 43 H 6.472935 8.681426 8.600553 13.558810 9.809214 44 H 3.045675 4.663128 4.600403 9.538674 5.745169 45 H 2.629424 3.927519 3.453215 7.856536 4.313478 46 H 2.745257 4.784268 4.142031 8.473465 5.015604 47 H 2.699374 4.527250 4.395828 9.380072 5.560182 48 H 3.427710 5.714060 5.375589 10.151007 6.475635 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015894 9.055252 9.003811 7.891241 6.680191 27 C 8.708974 9.622359 9.375606 8.147246 7.054326 28 C 10.085908 11.003941 10.739468 9.492799 8.420493 29 C 10.820834 11.835720 11.699300 10.512306 9.362641 30 C 10.278469 11.387175 11.411152 10.322183 9.090541 31 C 8.922144 10.050132 10.129316 9.089886 7.830310 32 H 8.945933 9.509476 9.230396 8.339644 7.699807 33 H 8.978937 10.029761 10.218196 9.385270 8.257457 34 H 5.153449 6.031259 5.848692 4.709246 3.525533 35 H 6.801668 8.063658 8.378197 7.512121 6.140207 36 H 2.910892 4.235714 5.266982 5.287546 4.292785 37 H 1.080678 2.126284 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862539 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861934 3.384332 2.136881 1.079676 41 H 8.290056 9.091656 8.712559 7.427768 6.432375 42 H 11.895503 12.901762 12.739637 11.533234 10.403182 43 H 10.988141 12.147102 12.256031 11.217135 9.955632 44 H 6.705989 7.876802 8.209094 7.450270 6.202372 45 H 5.305758 6.352917 6.569252 5.800813 4.634861 46 H 6.365139 7.340232 7.213019 6.060442 4.840768 47 H 6.750607 7.895030 8.042837 7.080936 5.780475 48 H 7.781881 8.869213 8.853073 7.736153 6.466582 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711196 2.385750 1.380329 32 H 5.149593 5.149197 5.730136 6.280963 6.275832 33 H 3.380960 4.288281 4.716056 4.429931 3.545450 34 H 3.182048 3.591201 4.972929 5.854774 5.615182 35 H 2.708615 3.937671 4.875911 4.948122 4.036922 36 H 7.235130 8.258241 9.529978 9.937614 9.111292 37 H 8.323970 9.154069 10.513223 11.133251 10.468535 38 H 10.034892 10.648838 12.031281 12.830896 12.334160 39 H 8.109416 8.183281 9.480747 10.594560 10.544426 40 H 5.853456 6.107344 7.455497 8.452949 8.277108 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396152 2.140283 1.079621 2.158441 43 H 3.400768 3.862819 3.371301 2.159251 1.079847 44 H 2.896237 4.194365 5.172801 5.233400 4.260447 45 H 3.444033 4.433388 5.669199 6.124973 5.452125 46 H 3.360009 3.612957 4.718073 5.485969 5.324540 47 H 3.996497 4.612454 5.524015 5.913605 5.448419 48 H 2.664221 3.039709 3.796376 4.215556 3.950420 31 32 33 34 35 31 C 0.000000 32 H 5.733441 0.000000 33 H 2.923035 4.152120 0.000000 34 H 4.416675 5.373901 5.236198 0.000000 35 H 2.802292 7.008348 4.401444 3.493625 0.000000 36 H 7.761622 9.337901 8.024321 5.258288 5.199079 37 H 9.094247 9.389634 9.049043 5.699756 6.827032 38 H 10.982647 10.326587 10.833153 7.060542 8.936069 39 H 9.384655 8.349685 9.759189 4.970036 8.039366 40 H 7.073617 7.171933 7.730736 2.701248 5.585710 41 H 3.358152 5.069530 4.986223 3.153184 4.414158 42 H 3.376682 6.966326 5.203507 6.903966 5.945638 43 H 2.129216 6.955907 3.776925 6.532770 4.528224 44 H 2.969392 5.152376 2.546120 3.532443 2.452454 45 H 4.131317 4.677443 3.708972 2.391546 3.254611 46 H 4.352981 7.437635 6.384571 2.558643 3.053945 47 H 4.501071 8.581884 6.690665 3.844833 2.509811 48 H 3.199783 7.601549 5.768457 3.657283 2.478300 36 37 38 39 40 36 H 0.000000 37 H 2.266503 0.000000 38 H 4.687854 2.450184 0.000000 39 H 6.302262 4.943057 4.290438 0.000000 40 H 4.766377 4.285162 4.942096 2.466784 0.000000 41 H 8.179016 8.846164 10.141873 7.359719 5.433527 42 H 10.992786 12.211337 13.901690 11.576849 9.474504 43 H 9.606756 11.093438 13.060308 11.493250 9.188485 44 H 5.523644 6.713941 8.682867 7.990025 5.784113 45 H 4.824698 5.494340 7.201924 6.325333 4.279397 46 H 5.801823 6.805614 8.361174 6.284907 3.967177 47 H 5.430316 6.940109 8.820132 7.494067 5.126232 48 H 6.718578 8.074014 9.858524 7.989550 5.623304 41 42 43 44 45 41 H 0.000000 42 H 4.276555 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653858 6.242872 4.712694 0.000000 45 H 4.477373 7.181865 6.118684 1.767529 0.000000 46 H 3.373994 6.437843 6.188017 4.650853 4.329035 47 H 4.722759 6.817276 6.074889 4.768512 4.904865 48 H 3.317558 5.104889 4.705949 4.427621 4.775500 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390047 0.0703934 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4050214331 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3651762759 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000059 -0.000002 -0.000003 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1635. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 3556 3308. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1635. Iteration 1 A^-1*A deviation from orthogonality is 3.41D-15 for 2749 2633. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000042 0.000004397 0.000001586 2 9 0.000002424 0.000003452 0.000001587 3 9 -0.000001700 -0.000001472 -0.000000841 4 8 -0.000000534 -0.000001093 -0.000000541 5 7 0.000003302 -0.000000993 0.000000405 6 7 0.000003423 -0.000002787 -0.000000170 7 7 0.000005967 -0.000002292 0.000000347 8 7 -0.000001227 0.000001024 -0.000000121 9 7 -0.000003225 -0.000006364 -0.000002703 10 6 0.000004945 -0.000003385 -0.000000634 11 6 0.000005113 -0.000001128 0.000000570 12 6 0.000002631 0.000000637 0.000000656 13 6 -0.000000196 0.000000963 0.000000320 14 6 -0.000000677 0.000002643 0.000000575 15 6 -0.000003137 0.000002748 0.000000390 16 6 -0.000000594 0.000002331 0.000000791 17 6 -0.000000432 0.000002949 0.000000934 18 6 -0.000001024 0.000001151 0.000000264 19 6 -0.000002990 -0.000004913 -0.000002379 20 6 -0.000001503 -0.000000451 -0.000000507 21 6 -0.000000959 -0.000000416 -0.000000170 22 6 -0.000001434 -0.000001931 -0.000000893 23 6 -0.000002311 -0.000003576 -0.000001488 24 6 -0.000002936 -0.000003512 -0.000001722 25 6 -0.000002339 -0.000002064 -0.000001188 26 6 0.000000338 0.000000800 0.000000356 27 6 -0.000000867 -0.000000419 -0.000000043 28 6 -0.000000800 -0.000000067 -0.000000356 29 6 0.000000296 0.000001182 0.000000499 30 6 0.000001257 0.000002484 0.000001328 31 6 0.000001429 0.000002355 0.000000892 32 1 0.000005171 -0.000005190 -0.000000795 33 1 0.000005477 0.000000947 0.000001229 34 1 -0.000001046 -0.000000924 -0.000000514 35 1 0.000000025 0.000003731 0.000001332 36 1 -0.000000142 0.000003443 0.000001173 37 1 -0.000000193 0.000000758 0.000000240 38 1 -0.000001034 -0.000001872 -0.000000840 39 1 -0.000003660 -0.000004774 -0.000002301 40 1 -0.000002844 -0.000002085 -0.000001212 41 1 -0.000001538 -0.000001538 -0.000000742 42 1 0.000000285 0.000001329 0.000000487 43 1 0.000002187 0.000003631 0.000001624 44 1 0.000003337 0.000001841 0.000001232 45 1 0.000002355 -0.000000038 0.000000358 46 1 -0.000003776 0.000001494 -0.000000169 47 1 -0.000003733 0.000004083 0.000000708 48 1 -0.000003070 0.000002910 0.000000446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006364 RMS 0.000002238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000082 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= -8.19D-12 DEPred=-3.14D-11 R= 2.60D-01 Trust test= 2.60D-01 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-1.24404882D-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: 0.43573 0.56427 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002069 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 0.00000 -0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 -0.00000 0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 -0.00000 0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65388 R6 1.83695 -0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 -0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 -0.00000 -0.00000 0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 -0.00000 0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 -0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 -0.00000 -0.00000 0.00000 -0.00000 2.45905 R14 2.60084 0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 0.00000 0.00000 -0.00000 0.00000 2.03591 R17 2.03574 -0.00000 -0.00000 0.00000 -0.00000 2.03574 R18 2.92489 0.00000 -0.00000 0.00000 -0.00000 2.92489 R19 2.05307 -0.00000 -0.00000 0.00000 -0.00000 2.05307 R20 2.05490 -0.00000 -0.00000 0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 -0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 -0.00000 -0.00000 0.00000 -0.00000 2.86647 R23 2.88948 0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 -0.00000 -0.00000 0.00000 -0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 -0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 -0.00000 -0.00000 0.00000 -0.00000 2.05699 R29 2.58387 0.00000 0.00000 -0.00000 0.00000 2.58387 R30 2.03352 0.00000 -0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 -0.00000 -0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 -0.00000 -0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 -0.00000 -0.00000 0.00000 -0.00000 2.04219 R37 2.64295 0.00000 0.00000 -0.00000 0.00000 2.64295 R38 2.04123 -0.00000 -0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 -0.00000 -0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 0.00000 0.00000 -0.00000 0.00000 2.04143 R42 2.04029 -0.00000 -0.00000 0.00000 -0.00000 2.04029 R43 2.62865 -0.00000 -0.00000 0.00000 -0.00000 2.62865 R44 2.62655 -0.00000 -0.00000 0.00000 0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 -0.00000 -0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 0.00000 0.00000 -0.00000 0.00000 2.62281 R49 2.04019 0.00000 0.00000 -0.00000 0.00000 2.04019 R50 2.60844 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.606933D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901838 8.101478 6.704203 2 9 0 -1.704625 11.027362 3.033243 3 9 0 2.317926 9.179443 -0.077770 4 8 0 1.178728 8.316906 4.486450 5 7 0 1.080394 11.284860 4.982749 6 7 0 2.362984 11.070284 5.339862 7 7 0 2.165368 13.019813 4.214705 8 7 0 -0.479054 7.325824 6.511560 9 7 0 3.573587 4.012765 12.031494 10 6 0 2.969497 12.137813 4.858356 11 6 0 0.983824 12.443674 4.310762 12 6 0 0.046624 10.313047 5.239232 13 6 0 0.063799 9.133620 4.237089 14 6 0 -1.256564 8.316970 4.394168 15 6 0 -1.258385 7.086940 3.485869 16 6 0 -1.425892 7.893479 5.822667 17 6 0 -2.170081 7.374662 8.070929 18 6 0 -0.876431 7.028213 7.795200 19 6 0 2.818875 4.523983 11.315288 20 6 0 0.069649 6.386335 8.713029 21 6 0 -0.205992 6.278586 10.080087 22 6 0 0.689040 5.667144 10.935961 23 6 0 1.889059 5.153213 10.434086 24 6 0 2.177857 5.258772 9.070992 25 6 0 1.273027 5.869935 8.223217 26 6 0 0.190198 9.631057 2.809689 27 6 0 1.219917 9.176782 1.992224 28 6 0 1.314261 9.633881 0.690921 29 6 0 0.417207 10.536736 0.151824 30 6 0 -0.612057 11.000285 0.959349 31 6 0 -0.703512 10.541398 2.257951 32 1 0 4.029048 12.287948 4.982869 33 1 0 0.047249 12.817220 3.931565 34 1 0 1.001546 7.861358 5.326692 35 1 0 -2.084779 8.971391 4.123434 36 1 0 -2.727152 7.231298 8.980374 37 1 0 -1.121330 6.686779 10.484316 38 1 0 0.469755 5.590326 11.990847 39 1 0 3.104870 4.860952 8.684483 40 1 0 1.490016 5.946593 7.168352 41 1 0 1.939324 8.473079 2.378996 42 1 0 0.526711 10.869004 -0.869542 43 1 0 -1.338839 11.711822 0.596618 44 1 0 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6.239964 9.476325 4.995081 5.949125 18 C 2.538591 6.273382 8.764437 4.102711 5.464256 19 C 8.172339 11.460727 12.317712 7.981815 9.425116 20 C 3.975781 7.546334 9.493911 4.777147 6.239563 21 C 4.689042 8.628719 10.861271 6.112362 7.259505 22 C 6.060377 9.844517 11.674407 6.989794 8.194670 23 C 6.749592 10.109039 11.264705 6.774060 8.244277 24 C 6.283786 9.208947 9.954453 5.600756 7.364230 25 C 4.971588 7.899449 8.997280 4.467660 6.313410 26 C 5.202647 2.364317 3.615052 2.348555 2.872230 27 C 6.351998 3.614044 2.343183 2.638607 3.661516 28 C 7.502220 4.067178 1.343407 4.019805 4.604369 29 C 7.738230 3.611850 2.346847 4.929152 4.933289 30 C 6.830046 2.344243 3.602206 4.779945 4.374142 31 C 5.527658 1.356269 4.054578 3.668434 3.340597 32 H 8.278086 6.185881 6.180681 4.913240 3.114602 33 H 6.214730 2.660759 5.870619 4.673433 2.126149 34 H 4.146275 4.754666 5.716504 0.972072 3.441639 35 H 2.843361 2.357976 6.089106 3.348225 4.013587 36 H 2.443089 7.129097 10.549790 6.052256 6.849071 37 H 4.411443 8.642880 11.384178 6.627365 7.500478 38 H 6.754416 10.701774 12.725919 8.015788 9.050637 39 H 7.106550 9.648438 9.800292 5.768632 7.685566 40 H 4.913994 7.288283 7.977659 3.592754 5.782884 41 H 6.502488 4.497863 2.584180 2.245943 3.927264 42 H 8.762177 4.498407 2.586498 5.968666 5.893116 43 H 7.264995 2.557231 4.498852 5.744075 5.027239 44 H 3.697166 2.322664 6.407238 3.345404 2.051715 45 H 3.622454 3.890769 6.706719 2.571385 2.056594 46 H 4.225121 4.805215 5.411462 2.564165 5.211197 47 H 3.539549 4.577297 6.402701 3.901768 5.932277 48 H 4.648272 3.725636 4.679558 3.268536 5.181230 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844692 6.685059 0.000000 9 N 9.800616 12.008837 7.607229 0.000000 10 C 1.318834 1.356036 6.146611 10.855194 0.000000 11 C 2.201665 1.318032 5.759853 11.721638 2.082380 12 C 2.439070 3.586825 3.289172 9.913014 3.466703 13 C 3.202035 4.418097 2.955679 9.964664 4.225426 14 C 4.645020 5.818810 2.463787 10.009261 5.716109 15 C 5.693737 6.888560 3.133565 10.287187 6.728300 16 C 4.967976 6.462352 1.301272 8.865905 6.185767 17 C 6.454845 8.095326 2.300780 7.744556 7.708664 18 C 5.732437 7.613918 1.376304 6.844106 7.037346 19 C 8.875112 11.091639 6.465481 1.159261 9.984241 20 C 6.211040 8.284321 2.455643 5.378069 7.506472 21 C 7.213164 9.245008 3.729029 4.819456 8.466448 22 C 7.956905 10.070579 4.867339 3.501110 9.165551 23 C 7.822241 10.031971 5.070937 2.586498 9.002264 24 C 6.908638 9.155186 4.228779 3.502166 8.105196 25 C 6.045276 8.245313 2.849415 4.821269 7.313453 26 C 3.632376 4.166417 4.412012 11.316104 4.266774 27 C 4.012311 4.538963 5.170778 11.532293 4.476991 28 C 4.977522 4.960440 6.513290 12.857297 5.135854 29 C 5.566549 5.072350 7.180493 13.915872 5.588298 30 C 5.295721 4.731799 6.659309 13.745452 5.415141 31 C 4.379646 4.266368 5.336993 12.507549 4.775107 32 H 2.094258 2.144530 6.876231 10.879762 1.077355 33 H 3.224549 2.146541 6.090058 12.472464 3.140075 34 H 3.485813 5.403762 1.970504 8.147480 4.730775 35 H 5.066325 5.870417 3.315025 10.915241 6.009330 36 H 7.341705 8.952947 3.340348 7.705038 8.574190 37 H 7.604010 9.498300 4.074762 5.620174 8.837424 38 H 8.823257 10.887642 5.825356 3.481971 9.999536 39 H 7.091733 9.350325 4.862272 3.484480 8.222547 40 H 5.509779 7.694840 2.492165 5.633037 6.771717 41 H 3.961274 4.908534 4.923702 10.758064 4.542990 42 H 6.478357 5.758537 8.249021 14.924081 6.354990 43 H 6.050903 5.203927 7.413687 14.634336 6.075001 44 H 3.282402 3.901272 3.764692 10.637444 4.106548 45 H 2.613197 4.194676 2.693777 8.933686 3.810656 46 H 5.622785 7.070272 2.925503 9.532125 6.709256 47 H 6.653953 7.842346 3.442651 10.483806 7.719862 48 H 5.885557 6.796038 4.133430 11.228558 6.765422 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436324 1.547783 0.000000 14 C 4.696379 2.529180 1.560433 0.000000 15 C 5.865368 3.896805 2.549785 1.529047 0.000000 16 C 5.366271 2.891887 2.504235 1.499542 2.477738 17 C 7.055555 4.643963 4.773101 3.903977 4.683669 18 C 6.702915 4.263231 4.239921 3.656831 4.326624 19 C 10.730904 8.838387 8.884824 8.882447 9.191986 20 C 7.543674 5.242792 5.251824 4.913121 5.438541 21 C 8.526962 6.306708 6.508813 6.130937 6.726417 22 C 9.481641 7.379013 7.568506 7.321340 7.830209 23 C 9.563753 7.550163 7.588016 7.508989 7.869144 24 C 8.701053 6.691056 6.546015 6.559002 6.807611 25 C 7.655389 5.490853 5.291795 5.200811 5.507415 26 C 3.285403 2.527529 1.516868 2.516052 3.004687 27 C 4.012971 3.634663 2.525448 3.555498 3.569369 28 C 4.594276 4.770252 3.793312 4.696534 4.573527 29 C 4.610231 5.105789 4.333937 5.072114 5.081786 30 C 3.982734 4.384467 3.832074 4.406081 4.702692 31 C 3.267994 3.082675 2.547075 3.133268 3.707957 32 H 3.122398 4.452602 5.121442 6.637238 7.566270 33 H 1.077265 2.825045 3.696286 4.708097 5.894017 34 H 4.693617 2.632546 1.919702 2.485205 3.015898 35 H 4.637689 2.754618 2.157689 1.089726 2.154199 36 H 7.921205 5.584546 5.822972 4.937064 5.689263 37 H 8.699786 6.482656 6.813179 6.306006 7.011218 38 H 10.306132 8.250299 8.534665 8.253745 8.806871 39 H 9.006994 7.137784 6.876272 7.026590 7.142731 40 H 7.115765 4.987064 4.558897 4.567110 4.734426 41 H 4.517779 3.892139 2.721474 3.781401 3.656760 42 H 5.433607 6.152779 5.413272 6.115520 6.038226 43 H 4.441310 5.042811 4.676275 5.094426 5.453785 44 H 2.642313 1.086435 2.182589 2.664604 4.135036 45 H 3.274046 1.087406 2.157157 2.844983 4.211323 46 H 6.178745 4.173371 2.770777 2.157402 1.088295 47 H 6.753103 4.686827 3.498804 2.163998 1.088418 48 H 5.816563 4.236165 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598630 5.684846 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713986 3.015915 2.496426 3.708662 1.398727 22 C 5.964502 4.393017 3.763986 2.446815 2.417087 23 C 6.305803 5.195764 4.257615 1.427237 2.791573 24 C 5.520897 4.937781 3.753298 2.446974 2.417452 25 C 4.140234 3.760637 2.478907 3.709735 1.398107 26 C 3.835226 6.192163 5.724318 10.263399 6.737372 27 C 4.829023 7.189602 6.533418 10.541572 7.367424 28 C 6.072253 8.468130 7.877780 11.884952 8.743559 29 C 6.522444 8.910948 8.509079 12.905198 9.520549 30 C 5.828073 8.133090 7.910506 12.686972 9.048360 31 C 4.498946 6.780101 6.559992 11.430304 7.715593 32 H 7.054998 8.491507 7.722548 10.091739 8.026205 33 H 5.476280 7.188347 7.020931 11.444609 8.013688 34 H 2.477797 4.222195 3.211613 7.092534 3.809384 35 H 2.117408 4.259054 4.326420 9.774867 5.691086 36 H 3.478919 1.076091 2.207046 6.598469 2.933860 37 H 4.824920 2.719833 2.721745 4.570932 2.155494 38 H 6.851602 5.051568 4.634997 2.666802 3.396735 39 H 6.157436 5.875397 4.619373 2.667672 3.397083 40 H 3.755497 4.031170 2.676362 4.581131 2.144024 41 H 4.849690 7.105761 6.273068 9.809500 6.926050 42 H 7.579714 9.970714 9.581139 13.927792 10.589093 43 H 6.472937 8.681432 8.600558 13.558816 9.809219 44 H 3.045688 4.663148 4.600425 9.538702 5.745194 45 H 2.629419 3.927519 3.453223 7.856560 4.313494 46 H 2.745255 4.784264 4.142024 8.473449 5.015593 47 H 2.699372 4.527245 4.395820 9.380056 5.560170 48 H 3.427709 5.714058 5.375585 10.150995 6.475628 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015904 9.055261 9.003813 7.891234 6.680183 27 C 8.708978 9.622361 9.375601 8.147233 7.054313 28 C 10.085911 11.003942 10.739461 9.492784 8.420479 29 C 10.820842 11.835727 11.699298 10.512295 9.362630 30 C 10.278482 11.387187 11.411156 10.322177 9.090534 31 C 8.922159 10.050145 10.129322 9.089882 7.830305 32 H 8.945928 9.509469 9.230372 8.339603 7.699766 33 H 8.978986 10.029808 10.218222 9.385273 8.257456 34 H 5.153453 6.031263 5.848692 4.709240 3.525525 35 H 6.801673 8.063662 8.378198 7.512119 6.140204 36 H 2.910890 4.235714 5.266984 5.287550 4.292788 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290054 9.091652 8.712549 7.427751 6.432358 42 H 11.895510 12.901767 12.739633 11.533221 10.403170 43 H 10.988157 12.147117 12.256038 11.217131 9.955627 44 H 6.706028 7.876841 8.209121 7.450284 6.202382 45 H 5.305788 6.352948 6.569274 5.800823 4.634866 46 H 6.365126 7.340217 7.213005 6.060431 4.840759 47 H 6.750590 7.895011 8.042821 7.080926 5.780468 48 H 7.781873 8.869203 8.853063 7.736144 6.466575 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385750 1.380329 32 H 5.149617 5.149226 5.730179 6.281014 6.275878 33 H 3.380928 4.288238 4.716009 4.429889 3.545420 34 H 3.182047 3.591198 4.972926 5.854772 5.615181 35 H 2.708617 3.937671 4.875912 4.948123 4.036924 36 H 7.235132 8.258239 9.529977 9.937616 9.111297 37 H 8.323988 9.154080 10.513234 11.133267 10.468557 38 H 10.034905 10.648844 12.031286 12.830908 12.334177 39 H 8.109403 8.183261 9.480725 10.594542 10.544413 40 H 5.853439 6.107322 7.455474 8.452928 8.277091 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396152 2.140283 1.079621 2.158441 43 H 3.400767 3.862819 3.371301 2.159251 1.079847 44 H 2.896233 4.194362 5.172797 5.233396 4.260443 45 H 3.444035 4.433391 5.669202 6.124976 5.452127 46 H 3.360005 3.612951 4.718064 5.485960 5.324533 47 H 3.996495 4.612450 5.524010 5.913600 5.448415 48 H 2.664219 3.039706 3.796372 4.215550 3.950414 31 32 33 34 35 31 C 0.000000 32 H 5.733476 0.000000 33 H 2.923011 4.152120 0.000000 34 H 4.416674 5.373889 5.236185 0.000000 35 H 2.802294 7.008356 4.401450 3.493623 0.000000 36 H 7.761627 9.337880 8.024357 5.258285 5.199080 37 H 9.094270 9.389644 9.049112 5.699765 6.827042 38 H 10.982666 10.326590 10.833215 7.060549 8.936075 39 H 9.384645 8.349630 9.759174 4.970027 8.039361 40 H 7.073602 7.171876 7.730711 2.701230 5.585704 41 H 3.358152 5.069549 4.986179 3.153180 4.414158 42 H 3.376682 6.966382 5.203466 6.903964 5.945639 43 H 2.129215 6.955956 3.776905 6.532769 4.528225 44 H 2.969389 5.152375 2.546130 3.532449 2.452458 45 H 4.131318 4.677436 3.708981 2.391552 3.254603 46 H 4.352976 7.437634 6.384551 2.558641 3.053945 47 H 4.501068 8.581887 6.690658 3.844830 2.509811 48 H 3.199778 7.601564 5.768436 3.657282 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266496 0.000000 38 H 4.687852 2.450183 0.000000 39 H 6.302267 4.943056 4.290438 0.000000 40 H 4.766382 4.285162 4.942096 2.466783 0.000000 41 H 8.179011 8.846168 10.141873 7.359696 5.433502 42 H 10.992787 12.211352 13.901701 11.576829 9.474483 43 H 9.606762 11.093464 13.060329 11.493238 9.188470 44 H 5.523664 6.713991 8.682913 7.990030 5.784109 45 H 4.824698 5.494378 7.201961 6.325336 4.279387 46 H 5.801819 6.805600 8.361157 6.284897 3.967174 47 H 5.430311 6.940090 8.820110 7.494060 5.126233 48 H 6.718576 8.074007 9.858514 7.989541 5.623299 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653855 6.242868 4.712690 0.000000 45 H 4.477376 7.181869 6.118685 1.767529 0.000000 46 H 3.373988 6.437834 6.188011 4.650857 4.329035 47 H 4.722756 6.817271 6.074885 4.768517 4.904861 48 H 3.317557 5.104882 4.705942 4.427622 4.775498 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390044 0.0703934 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4046672967 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3648221435 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000034 0.000001 0.000002 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 3465 3288. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 101. Iteration 1 A^-1*A deviation from orthogonality is 3.54D-15 for 2749 2633. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000005 0.000004327 0.000001442 2 9 0.000002424 0.000003523 0.000001615 3 9 -0.000001754 -0.000001429 -0.000000813 4 8 -0.000000780 -0.000000961 -0.000000447 5 7 0.000003811 -0.000000787 0.000000294 6 7 0.000003560 -0.000002891 -0.000000373 7 7 0.000005670 -0.000002194 0.000000172 8 7 -0.000001231 0.000000911 0.000000091 9 7 -0.000003237 -0.000006317 -0.000002713 10 6 0.000004932 -0.000003799 -0.000000249 11 6 0.000004975 -0.000000727 0.000000717 12 6 0.000002489 0.000000483 0.000000610 13 6 0.000000253 0.000000697 0.000000243 14 6 -0.000000815 0.000002569 0.000000736 15 6 -0.000003030 0.000002775 0.000000400 16 6 -0.000000732 0.000002423 0.000000701 17 6 -0.000000345 0.000002916 0.000000924 18 6 -0.000000959 0.000001114 0.000000228 19 6 -0.000002877 -0.000005042 -0.000002239 20 6 -0.000001491 -0.000000438 -0.000000427 21 6 -0.000000956 -0.000000394 -0.000000327 22 6 -0.000001426 -0.000001892 -0.000000896 23 6 -0.000002387 -0.000003497 -0.000001632 24 6 -0.000002920 -0.000003559 -0.000001741 25 6 -0.000002449 -0.000002054 -0.000001117 26 6 0.000000345 0.000000861 0.000000300 27 6 -0.000000815 -0.000000367 -0.000000207 28 6 -0.000000692 -0.000000239 -0.000000154 29 6 0.000000287 0.000001251 0.000000440 30 6 0.000001295 0.000002529 0.000001129 31 6 0.000001328 0.000002278 0.000001068 32 1 0.000005204 -0.000005148 -0.000000843 33 1 0.000005454 0.000000806 0.000001251 34 1 -0.000001007 -0.000000911 -0.000000504 35 1 0.000000002 0.000003791 0.000001298 36 1 -0.000000145 0.000003479 0.000001184 37 1 -0.000000179 0.000000808 0.000000244 38 1 -0.000001013 -0.000001854 -0.000000808 39 1 -0.000003679 -0.000004787 -0.000002283 40 1 -0.000002858 -0.000002094 -0.000001219 41 1 -0.000001590 -0.000001496 -0.000000808 42 1 0.000000275 0.000001345 0.000000478 43 1 0.000002192 0.000003638 0.000001622 44 1 0.000003180 0.000001837 0.000001197 45 1 0.000002372 0.000000004 0.000000411 46 1 -0.000003812 0.000001503 -0.000000168 47 1 -0.000003770 0.000004058 0.000000710 48 1 -0.000003101 0.000002953 0.000000466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006317 RMS 0.000002236 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 0.000000022 Search for a local minimum. Step number 261 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 261 DE= -9.55D-12 DEPred=-3.61D-11 R= 2.65D-01 Trust test= 2.65D-01 RLast= 8.25D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-4.16971230D-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= 2.11052726D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000684 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 -0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 -0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 -0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 -0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 -0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 -0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05307 -0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 -0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 -0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 -0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 -0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 0.00000 -0.00000 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0.00000 -0.01043 D103 -0.00195 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D104 3.13706 0.00000 0.00000 -0.00000 -0.00000 3.13706 D105 0.02911 -0.00000 0.00000 -0.00000 -0.00000 0.02911 D106 -3.13400 -0.00000 0.00000 -0.00000 -0.00000 -3.13400 D107 -3.11849 -0.00000 0.00000 0.00000 0.00000 -3.11849 D108 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D109 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D110 -0.00111 -0.00000 0.00000 0.00000 0.00000 -0.00111 D111 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D112 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D113 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13831 D114 -0.00169 -0.00000 0.00000 0.00000 0.00000 -0.00169 D115 0.00455 -0.00000 0.00000 -0.00000 -0.00000 0.00455 D116 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D117 -0.00481 0.00000 0.00000 0.00000 0.00000 -0.00481 D118 3.13356 -0.00000 0.00000 -0.00000 -0.00000 3.13356 D119 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D120 -0.00300 0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12212 -0.00000 0.00000 -0.00000 -0.00000 3.12212 D122 0.00185 0.00000 0.00000 -0.00000 -0.00000 0.00185 D123 -0.01631 0.00000 0.00000 0.00000 0.00000 -0.01631 D124 -3.13658 0.00000 0.00000 0.00000 0.00000 -3.13658 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=-1.104098D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901837 8.101476 6.704200 2 9 0 -1.704623 11.027361 3.033246 3 9 0 2.317927 9.179448 -0.077771 4 8 0 1.178729 8.316902 4.486448 5 7 0 1.080394 11.284858 4.982749 6 7 0 2.362986 11.070282 5.339853 7 7 0 2.165360 13.019817 4.214709 8 7 0 -0.479053 7.325821 6.511559 9 7 0 3.573586 4.012768 12.031498 10 6 0 2.969494 12.137815 4.858350 11 6 0 0.983817 12.443676 4.310770 12 6 0 0.046625 10.313042 5.239233 13 6 0 0.063801 9.133618 4.237088 14 6 0 -1.256563 8.316968 4.394166 15 6 0 -1.258384 7.086938 3.485866 16 6 0 -1.425892 7.893476 5.822665 17 6 0 -2.170081 7.374661 8.070928 18 6 0 -0.876431 7.028211 7.795198 19 6 0 2.818874 4.523985 11.315291 20 6 0 0.069649 6.386334 8.713029 21 6 0 -0.205988 6.278596 10.080089 22 6 0 0.689044 5.667155 10.935963 23 6 0 1.889058 5.153214 10.434087 24 6 0 2.177852 5.258763 9.070992 25 6 0 1.273023 5.869926 8.223216 26 6 0 0.190199 9.631057 2.809689 27 6 0 1.219918 9.176783 1.992223 28 6 0 1.314263 9.633884 0.690922 29 6 0 0.417208 10.536740 0.151826 30 6 0 -0.612055 11.000289 0.959352 31 6 0 -0.703511 10.541399 2.257953 32 1 0 4.029046 12.287950 4.982857 33 1 0 0.047240 12.817224 3.931580 34 1 0 1.001547 7.861355 5.326690 35 1 0 -2.084777 8.971389 4.123432 36 1 0 -2.727152 7.231298 8.980373 37 1 0 -1.121323 6.686797 10.484317 38 1 0 0.469762 5.590345 11.990851 39 1 0 3.104861 4.860936 8.684482 40 1 0 1.490008 5.946575 7.168350 41 1 0 1.939326 8.473079 2.378994 42 1 0 0.526712 10.869011 -0.869539 43 1 0 -1.338837 11.711826 0.596622 44 1 0 -0.907936 10.830787 5.206129 45 1 0 0.197127 9.919341 6.241630 46 1 0 -0.406007 6.452275 3.720475 47 1 0 -2.172323 6.512830 3.626470 48 1 0 -1.194020 7.384733 2.440859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844588 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649286 4.215697 4.782662 0.000000 5 N 5.381030 3.409279 5.618995 3.010772 0.000000 6 N 6.196258 4.676294 5.738287 3.116386 1.348558 7 N 7.487599 4.510266 5.761692 4.812971 2.185662 8 N 2.551202 5.225139 7.394477 2.798492 4.521406 9 N 9.328919 12.571099 13.225189 9.010476 10.429964 10 C 7.360145 5.139210 5.791525 4.236097 2.076466 11 C 6.299327 3.296320 5.629772 4.135108 1.343035 12 C 3.966181 2.905770 5.891891 2.415144 1.441834 13 C 3.993366 2.857065 4.868387 1.404375 2.493453 14 C 2.844226 3.065794 5.789566 2.437040 3.823110 15 C 3.753385 3.991357 5.465172 2.907490 5.033197 16 C 1.731700 4.204734 7.105283 2.957840 4.299814 17 C 1.712212 6.239960 9.476326 4.995082 5.949124 18 C 2.538590 6.273379 8.764439 4.102711 5.464255 19 C 8.172339 11.460723 12.317716 7.981816 9.425115 20 C 3.975781 7.546330 9.493914 4.777147 6.239561 21 C 4.689042 8.628711 10.861270 6.112360 7.259498 22 C 6.060376 9.844511 11.674408 6.989793 8.194663 23 C 6.749591 10.109036 11.264708 6.774061 8.244276 24 C 6.283786 9.208947 9.954459 5.600759 7.364236 25 C 4.971587 7.899450 8.997285 4.467664 6.313416 26 C 5.202646 2.364317 3.615052 2.348556 2.872228 27 C 6.351998 3.614043 2.343183 2.638607 3.661515 28 C 7.502220 4.067178 1.343407 4.019805 4.604367 29 C 7.738229 3.611850 2.346847 4.929152 4.933286 30 C 6.830044 2.344243 3.602206 4.779945 4.374139 31 C 5.527656 1.356269 4.054578 3.668433 3.340593 32 H 8.278088 6.185874 6.180669 4.913242 3.114602 33 H 6.214721 2.660758 5.870633 4.673440 2.126148 34 H 4.146276 4.754665 5.716505 0.972072 3.441640 35 H 2.843360 2.357975 6.089106 3.348225 4.013586 36 H 2.443089 7.129094 10.549791 6.052256 6.849069 37 H 4.411443 8.642869 11.384175 6.627361 7.500464 38 H 6.754415 10.701765 12.725918 8.015785 9.050626 39 H 7.106549 9.648441 9.800301 5.768638 7.685576 40 H 4.913994 7.288288 7.977668 3.592763 5.782897 41 H 6.502489 4.497863 2.584180 2.245944 3.927265 42 H 8.762176 4.498407 2.586498 5.968667 5.893112 43 H 7.264992 2.557231 4.498852 5.744075 5.027235 44 H 3.697161 2.322665 6.407239 3.345403 2.051715 45 H 3.622456 3.890770 6.706718 2.571384 2.056594 46 H 4.225122 4.805216 5.411465 2.564165 5.211198 47 H 3.539550 4.577297 6.402702 3.901768 5.932277 48 H 4.648272 3.725637 4.679559 3.268534 5.181230 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844695 6.685060 0.000000 9 N 9.800620 12.008839 7.607229 0.000000 10 C 1.318834 1.356036 6.146614 10.855199 0.000000 11 C 2.201666 1.318032 5.759853 11.721636 2.082381 12 C 2.439070 3.586825 3.289171 9.913010 3.466703 13 C 3.202033 4.418099 2.955679 9.964663 4.225425 14 C 4.645019 5.818810 2.463787 10.009261 5.716108 15 C 5.693735 6.888562 3.133566 10.287189 6.728300 16 C 4.967977 6.462351 1.301272 8.865905 6.185769 17 C 6.454849 8.095323 2.300780 7.744555 7.708665 18 C 5.732441 7.613917 1.376304 6.844106 7.037348 19 C 8.875116 11.091641 6.465481 1.159261 9.984246 20 C 6.211044 8.284321 2.455643 5.378069 7.506476 21 C 7.213162 9.245000 3.729028 4.819456 8.466445 22 C 7.956904 10.070571 4.867338 3.501110 9.165549 23 C 7.822246 10.031971 5.070937 2.586498 9.002269 24 C 6.908649 9.155195 4.228779 3.502166 8.105208 25 C 6.045288 8.245322 2.849416 4.821269 7.313465 26 C 3.632368 4.166418 4.412012 11.316104 4.266770 27 C 4.012302 4.538966 5.170779 11.532295 4.476986 28 C 4.977512 4.960442 6.513291 12.857299 5.135846 29 C 5.566537 5.072348 7.180493 13.915873 5.588288 30 C 5.295711 4.731794 6.659309 13.745451 5.415131 31 C 4.379638 4.266365 5.336992 12.507548 4.775099 32 H 2.094259 2.144530 6.876236 10.879771 1.077355 33 H 3.224549 2.146541 6.090055 12.472458 3.140075 34 H 3.485814 5.403767 1.970504 8.147481 4.730779 35 H 5.066323 5.870414 3.315025 10.915241 6.009327 36 H 7.341709 8.952942 3.340348 7.705037 8.574192 37 H 7.604002 9.498284 4.074760 5.620175 8.837414 38 H 8.823252 10.887630 5.825356 3.481971 9.999530 39 H 7.091749 9.350341 4.862273 3.484480 8.222566 40 H 5.509797 7.694858 2.492167 5.633037 6.771737 41 H 3.961267 4.908540 4.923703 10.758067 4.542988 42 H 6.478346 5.758534 8.249022 14.924083 6.354979 43 H 6.050893 5.203920 7.413686 14.634335 6.074990 44 H 3.282403 3.901270 3.764687 10.637437 4.106548 45 H 2.613200 4.194675 2.693775 8.933680 3.810657 46 H 5.622784 7.070276 2.925503 9.532127 6.709257 47 H 6.653952 7.842346 3.442652 10.483810 7.719862 48 H 5.885553 6.796039 4.133430 11.228560 6.765419 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436327 1.547783 0.000000 14 C 4.696379 2.529180 1.560433 0.000000 15 C 5.865371 3.896805 2.549785 1.529047 0.000000 16 C 5.366269 2.891886 2.504234 1.499542 2.477739 17 C 7.055549 4.643960 4.773100 3.903977 4.683670 18 C 6.702912 4.263228 4.239920 3.656831 4.326624 19 C 10.730902 8.838383 8.884824 8.882447 9.191988 20 C 7.543671 5.242788 5.251823 4.913121 5.438543 21 C 8.526950 6.306699 6.508809 6.130936 6.726420 22 C 9.481631 7.379005 7.568502 7.321339 7.830211 23 C 9.563750 7.550159 7.588016 7.508989 7.869146 24 C 8.701058 6.691057 6.546017 6.559003 6.807611 25 C 7.655395 5.490856 5.291798 5.200812 5.507415 26 C 3.285407 2.527528 1.516868 2.516052 3.004688 27 C 4.012978 3.634662 2.525448 3.555498 3.569370 28 C 4.594282 4.770251 3.793312 4.696534 4.573528 29 C 4.610234 5.105789 4.333937 5.072115 5.081788 30 C 3.982735 4.384466 3.832074 4.406081 4.702693 31 C 3.267995 3.082674 2.547075 3.133268 3.707959 32 H 3.122399 4.452602 5.121441 6.637238 7.566269 33 H 1.077265 2.825045 3.696290 4.708098 5.894021 34 H 4.693621 2.632546 1.919702 2.485205 3.015898 35 H 4.637687 2.754618 2.157690 1.089726 2.154199 36 H 7.921198 5.584543 5.822971 4.937064 5.689264 37 H 8.699767 6.482643 6.813172 6.306004 7.011220 38 H 10.306117 8.250288 8.534660 8.253744 8.806875 39 H 9.007005 7.137788 6.876277 7.026592 7.142731 40 H 7.115779 4.987072 4.558904 4.567112 4.734424 41 H 4.517787 3.892139 2.721474 3.781401 3.656761 42 H 5.433610 6.152778 5.413272 6.115520 6.038228 43 H 4.441308 5.042810 4.676274 5.094426 5.453787 44 H 2.642311 1.086435 2.182589 2.664603 4.135035 45 H 3.274045 1.087406 2.157157 2.844984 4.211324 46 H 6.178750 4.173371 2.770778 2.157402 1.088295 47 H 6.753105 4.686827 3.498804 2.163998 1.088418 48 H 5.816566 4.236165 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598629 5.684846 0.000000 20 C 3.586408 2.530903 1.466113 4.218809 0.000000 21 C 4.713985 3.015915 2.496426 3.708662 1.398727 22 C 5.964502 4.393017 3.763986 2.446815 2.417086 23 C 6.305803 5.195763 4.257615 1.427237 2.791573 24 C 5.520898 4.937780 3.753298 2.446975 2.417452 25 C 4.140235 3.760636 2.478907 3.709735 1.398107 26 C 3.835226 6.192162 5.724317 10.263399 6.737371 27 C 4.829024 7.189602 6.533419 10.541573 7.367425 28 C 6.072253 8.468130 7.877780 11.884954 8.743560 29 C 6.522444 8.910947 8.509078 12.905199 9.520549 30 C 5.828072 8.133088 7.910505 12.686971 9.048359 31 C 4.498945 6.780099 6.559991 11.430303 7.715591 32 H 7.055001 8.491511 7.722553 10.091749 8.026212 33 H 5.476277 7.188337 7.020924 11.444603 8.013681 34 H 2.477798 4.222195 3.211614 7.092534 3.809384 35 H 2.117408 4.259053 4.326419 9.774867 5.691086 36 H 3.478919 1.076091 2.207045 6.598468 2.933860 37 H 4.824918 2.719834 2.721745 4.570932 2.155494 38 H 6.851601 5.051569 4.634997 2.666802 3.396735 39 H 6.157437 5.875396 4.619372 2.667672 3.397083 40 H 3.755498 4.031169 2.676362 4.581131 2.144024 41 H 4.849691 7.105762 6.273070 9.809503 6.926052 42 H 7.579714 9.970713 9.581139 13.927793 10.589094 43 H 6.472936 8.681429 8.600556 13.558815 9.809218 44 H 3.045684 4.663141 4.600419 9.538695 5.745187 45 H 2.629420 3.927518 3.453221 7.856555 4.313490 46 H 2.745256 4.784265 4.142025 8.473452 5.015595 47 H 2.699373 4.527247 4.395822 9.380059 5.560173 48 H 3.427709 5.714059 5.375585 10.150997 6.475629 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015901 9.055258 9.003813 7.891237 6.680186 27 C 8.708976 9.622360 9.375603 8.147238 7.054318 28 C 10.085910 11.003941 10.739463 9.492789 8.420484 29 C 10.820839 11.835724 11.699299 10.512299 9.362634 30 C 10.278478 11.387183 11.411155 10.322180 9.090537 31 C 8.922154 10.050141 10.129320 9.089884 7.830307 32 H 8.945928 9.509470 9.230381 8.339619 7.699781 33 H 8.978971 10.029795 10.218216 9.385275 8.257459 34 H 5.153451 6.031262 5.848693 4.709243 3.525528 35 H 6.801671 8.063661 8.378197 7.512120 6.140205 36 H 2.910890 4.235714 5.266983 5.287549 4.292787 37 H 1.080678 2.126283 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290054 9.091653 8.712552 7.427756 6.432364 42 H 11.895508 12.901765 12.739634 11.533226 10.403174 43 H 10.988151 12.147112 12.256036 11.217133 9.955629 44 H 6.706016 7.876829 8.209114 7.450282 6.202382 45 H 5.305779 6.352939 6.569269 5.800823 4.634868 46 H 6.365128 7.340220 7.213007 6.060431 4.840759 47 H 6.750595 7.895016 8.042824 7.080927 5.780468 48 H 7.781875 8.869205 8.853064 7.736145 6.466575 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398479 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385750 1.380329 32 H 5.149610 5.149218 5.730168 6.281000 6.275865 33 H 3.380937 4.288250 4.716022 4.429901 3.545428 34 H 3.182047 3.591199 4.972927 5.854772 5.615181 35 H 2.708616 3.937671 4.875911 4.948122 4.036923 36 H 7.235131 8.258239 9.529977 9.937615 9.111295 37 H 8.323981 9.154075 10.513229 11.133261 10.468549 38 H 10.034901 10.648841 12.031284 12.830904 12.334171 39 H 8.109408 8.183268 9.480733 10.594549 10.544419 40 H 5.853446 6.107330 7.455482 8.452936 8.277098 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896234 4.194362 5.172798 5.233397 4.260444 45 H 3.444034 4.433390 5.669201 6.124975 5.452126 46 H 3.360007 3.612953 4.718067 5.485963 5.324536 47 H 3.996496 4.612451 5.524012 5.913601 5.448416 48 H 2.664220 3.039707 3.796373 4.215552 3.950416 31 32 33 34 35 31 C 0.000000 32 H 5.733466 0.000000 33 H 2.923018 4.152120 0.000000 34 H 4.416674 5.373892 5.236189 0.000000 35 H 2.802293 7.008354 4.401448 3.493624 0.000000 36 H 7.761625 9.337884 8.024346 5.258286 5.199080 37 H 9.094261 9.389637 9.049090 5.699761 6.827039 38 H 10.982659 10.326587 10.833196 7.060546 8.936073 39 H 9.384650 8.349652 9.759183 4.970031 8.039363 40 H 7.073608 7.171899 7.730722 2.701238 5.585706 41 H 3.358152 5.069544 4.986191 3.153181 4.414158 42 H 3.376682 6.966367 5.203477 6.903964 5.945638 43 H 2.129215 6.955943 3.776911 6.532769 4.528224 44 H 2.969390 5.152375 2.546128 3.532448 2.452457 45 H 4.131318 4.677438 3.708978 2.391550 3.254606 46 H 4.352978 7.437635 6.384557 2.558641 3.053945 47 H 4.501069 8.581887 6.690660 3.844830 2.509811 48 H 3.199780 7.601560 5.768442 3.657281 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266499 0.000000 38 H 4.687852 2.450184 0.000000 39 H 6.302265 4.943056 4.290438 0.000000 40 H 4.766380 4.285162 4.942096 2.466784 0.000000 41 H 8.179012 8.846165 10.141872 7.359704 5.433511 42 H 10.992787 12.211346 13.901697 11.576837 9.474491 43 H 9.606760 11.093455 13.060322 11.493243 9.188476 44 H 5.523657 6.713974 8.682899 7.990032 5.784113 45 H 4.824697 5.494365 7.201949 6.325339 4.279395 46 H 5.801820 6.805604 8.361161 6.284897 3.967171 47 H 5.430314 6.940096 8.820116 7.494059 5.126229 48 H 6.718577 8.074009 9.858516 7.989541 5.623298 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653856 6.242869 4.712691 0.000000 45 H 4.477375 7.181868 6.118684 1.767529 0.000000 46 H 3.373990 6.437837 6.188013 4.650856 4.329035 47 H 4.722757 6.817272 6.074886 4.768516 4.904862 48 H 3.317557 5.104885 4.705945 4.427623 4.775498 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390045 0.0703934 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4047970288 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3649518736 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000010 0.000000 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3325. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3556 3308. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 574. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3447 3299. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000021 0.000004337 0.000001496 2 9 0.000002403 0.000003526 0.000001622 3 9 -0.000001755 -0.000001435 -0.000000806 4 8 -0.000000716 -0.000000996 -0.000000465 5 7 0.000003616 -0.000000985 0.000000358 6 7 0.000003536 -0.000002826 -0.000000279 7 7 0.000005859 -0.000002276 0.000000234 8 7 -0.000001217 0.000000915 0.000000070 9 7 -0.000003281 -0.000006299 -0.000002759 10 6 0.000004898 -0.000003577 -0.000000408 11 6 0.000005114 -0.000000764 0.000000670 12 6 0.000002502 0.000000502 0.000000616 13 6 0.000000167 0.000000753 0.000000288 14 6 -0.000000775 0.000002585 0.000000695 15 6 -0.000003044 0.000002772 0.000000405 16 6 -0.000000687 0.000002394 0.000000727 17 6 -0.000000370 0.000002915 0.000000941 18 6 -0.000000994 0.000001143 0.000000209 19 6 -0.000002731 -0.000005129 -0.000002106 20 6 -0.000001486 -0.000000445 -0.000000434 21 6 -0.000000966 -0.000000403 -0.000000317 22 6 -0.000001529 -0.000001869 -0.000000870 23 6 -0.000002429 -0.000003476 -0.000001639 24 6 -0.000002898 -0.000003529 -0.000001836 25 6 -0.000002463 -0.000002023 -0.000001148 26 6 0.000000304 0.000000867 0.000000352 27 6 -0.000000774 -0.000000391 -0.000000226 28 6 -0.000000755 -0.000000154 -0.000000242 29 6 0.000000293 0.000001221 0.000000481 30 6 0.000001331 0.000002494 0.000001143 31 6 0.000001339 0.000002320 0.000000979 32 1 0.000005142 -0.000005167 -0.000000838 33 1 0.000005414 0.000000835 0.000001218 34 1 -0.000001020 -0.000000921 -0.000000497 35 1 -0.000000008 0.000003790 0.000001299 36 1 -0.000000132 0.000003481 0.000001156 37 1 -0.000000176 0.000000780 0.000000243 38 1 -0.000001012 -0.000001879 -0.000000800 39 1 -0.000003641 -0.000004787 -0.000002280 40 1 -0.000002845 -0.000002082 -0.000001208 41 1 -0.000001562 -0.000001519 -0.000000786 42 1 0.000000272 0.000001331 0.000000506 43 1 0.000002194 0.000003629 0.000001625 44 1 0.000003197 0.000001840 0.000001203 45 1 0.000002373 -0.000000011 0.000000410 46 1 -0.000003805 0.000001502 -0.000000166 47 1 -0.000003766 0.000004062 0.000000712 48 1 -0.000003096 0.000002949 0.000000451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006299 RMS 0.000002235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000034 Search for a local minimum. Step number 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= 4.05D-11 DEPred=-1.10D-12 R=-3.67D+01 Trust test=-3.67D+01 RLast= 2.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-2.50780240D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052727D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002336 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65389 R6 1.83695 -0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 -0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 -0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 -0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 -0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 -0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 -0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 -0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 -0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 -0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 -0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 -0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 -0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 -0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85595 -0.00000 0.00000 -0.00000 -0.00000 1.85595 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12652 -0.00000 0.00000 -0.00000 -0.00000 2.12652 A5 2.23828 0.00000 0.00000 0.00000 0.00000 2.23828 A6 1.78433 0.00000 0.00000 0.00000 0.00000 1.78433 A7 1.78512 -0.00000 0.00000 -0.00000 -0.00000 1.78512 A8 1.95843 0.00000 0.00000 0.00000 0.00000 1.95843 A9 2.01205 -0.00000 0.00000 -0.00000 -0.00000 2.01205 A10 2.12104 0.00000 0.00000 -0.00000 -0.00000 2.12104 A11 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A12 1.92748 0.00000 0.00000 0.00000 0.00000 1.92748 A13 2.13866 0.00000 0.00000 0.00000 0.00000 2.13866 A14 2.21698 -0.00000 0.00000 -0.00000 -0.00000 2.21698 A15 1.97194 -0.00000 0.00000 -0.00000 -0.00000 1.97194 A16 1.87898 0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.88470 0.00000 0.00000 -0.00000 -0.00000 1.88470 A18 1.93174 -0.00000 0.00000 0.00000 0.00000 1.93174 A19 1.89592 0.00000 0.00000 -0.00000 -0.00000 1.89592 A20 1.89888 -0.00000 0.00000 0.00000 0.00000 1.89888 A21 1.91452 0.00000 0.00000 -0.00000 -0.00000 1.91452 A22 1.92787 -0.00000 0.00000 0.00000 0.00000 1.92787 A23 1.86674 0.00000 0.00000 -0.00000 -0.00000 1.86674 A24 1.90099 0.00000 0.00000 0.00000 0.00000 1.90099 A25 1.93940 -0.00000 0.00000 0.00000 0.00000 1.93940 A26 1.91438 -0.00000 0.00000 -0.00000 -0.00000 1.91438 A27 1.94144 -0.00000 0.00000 0.00000 0.00000 1.94144 A28 1.91691 0.00000 0.00000 0.00000 0.00000 1.91691 A29 1.87947 -0.00000 0.00000 0.00000 0.00000 1.87947 A30 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A31 1.91199 0.00000 0.00000 0.00000 0.00000 1.91199 A32 1.89700 0.00000 0.00000 0.00000 0.00000 1.89700 A33 1.91786 -0.00000 0.00000 -0.00000 -0.00000 1.91786 A34 1.92685 -0.00000 0.00000 -0.00000 -0.00000 1.92685 A35 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A36 1.89886 0.00000 0.00000 0.00000 0.00000 1.89886 A37 1.89673 -0.00000 0.00000 -0.00000 -0.00000 1.89673 A38 1.89439 -0.00000 0.00000 0.00000 0.00000 1.89439 A39 1.98566 0.00000 0.00000 -0.00000 -0.00000 1.98566 A40 2.14989 0.00000 0.00000 0.00000 0.00000 2.14989 A41 2.14761 -0.00000 0.00000 -0.00000 -0.00000 2.14761 A42 1.92937 -0.00000 0.00000 0.00000 0.00000 1.92937 A43 2.10589 0.00000 0.00000 -0.00000 -0.00000 2.10588 A44 2.24779 0.00000 0.00000 0.00000 0.00000 2.24780 A45 1.98937 0.00000 0.00000 -0.00000 -0.00000 1.98937 A46 2.08545 -0.00000 0.00000 -0.00000 -0.00000 2.08545 A47 2.20833 0.00000 0.00000 0.00000 0.00000 2.20833 A48 2.11579 0.00000 0.00000 0.00000 0.00000 2.11579 A49 2.09186 -0.00000 0.00000 0.00000 0.00000 2.09186 A50 2.07553 0.00000 0.00000 -0.00000 -0.00000 2.07553 A51 2.10838 0.00000 0.00000 0.00000 0.00000 2.10838 A52 2.09833 0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07639 -0.00000 0.00000 -0.00000 -0.00000 2.07639 A54 2.09019 -0.00000 0.00000 0.00000 0.00000 2.09019 A55 2.10031 0.00000 0.00000 -0.00000 -0.00000 2.10031 A56 2.09266 -0.00000 0.00000 -0.00000 -0.00000 2.09266 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09549 -0.00000 0.00000 0.00000 0.00000 2.09549 A59 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A60 2.09020 -0.00000 0.00000 0.00000 0.00000 2.09020 A61 2.09272 -0.00000 0.00000 -0.00000 -0.00000 2.09272 A62 2.10026 0.00000 0.00000 -0.00000 -0.00000 2.10026 A63 2.10810 0.00000 0.00000 0.00000 0.00000 2.10810 A64 2.08179 -0.00000 0.00000 0.00000 0.00000 2.08179 A65 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A66 2.10319 0.00000 0.00000 -0.00000 -0.00000 2.10319 A67 2.13501 -0.00000 0.00000 0.00000 0.00000 2.13501 A68 2.04497 0.00000 0.00000 -0.00000 -0.00000 2.04497 A69 2.08945 -0.00000 0.00000 -0.00000 -0.00000 2.08945 A70 2.09013 0.00000 0.00000 -0.00000 -0.00000 2.09013 A71 2.10361 0.00000 0.00000 0.00000 0.00000 2.10361 A72 2.06888 0.00000 0.00000 -0.00000 -0.00000 2.06888 A73 2.07449 0.00000 0.00000 0.00000 0.00000 2.07449 A74 2.13982 -0.00000 0.00000 0.00000 0.00000 2.13982 A75 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 A76 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A77 2.12099 0.00000 0.00000 0.00000 0.00000 2.12099 A78 2.07770 -0.00000 0.00000 -0.00000 -0.00000 2.07770 A79 2.12204 -0.00000 0.00000 0.00000 0.00000 2.12204 A80 2.08344 0.00000 0.00000 0.00000 0.00000 2.08344 A81 2.07417 -0.00000 0.00000 -0.00000 -0.00000 2.07417 A82 2.05734 -0.00000 0.00000 -0.00000 -0.00000 2.05734 A83 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A84 3.14103 0.00000 0.00000 -0.00000 -0.00000 3.14103 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D2 3.13329 -0.00000 0.00000 -0.00001 -0.00001 3.13328 D3 0.00539 0.00000 0.00000 0.00000 0.00000 0.00539 D4 -3.11981 0.00000 0.00000 -0.00000 -0.00000 -3.11981 D5 1.23305 0.00000 0.00000 0.00001 0.00001 1.23306 D6 -0.86260 -0.00000 0.00000 0.00000 0.00000 -0.86259 D7 -2.94505 0.00000 0.00000 0.00001 0.00001 -2.94505 D8 0.00640 -0.00000 0.00000 0.00000 0.00000 0.00640 D9 3.07635 -0.00000 0.00000 -0.00000 -0.00000 3.07635 D10 -0.00823 0.00000 0.00000 -0.00000 -0.00000 -0.00823 D11 -3.13780 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D102 -0.01043 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D103 -0.00195 -0.00000 0.00000 0.00000 0.00000 -0.00195 D104 3.13706 0.00000 0.00000 0.00000 0.00000 3.13706 D105 0.02911 0.00000 0.00000 0.00000 0.00000 0.02911 D106 -3.13400 0.00000 0.00000 0.00000 0.00000 -3.13400 D107 -3.11849 -0.00000 0.00000 -0.00000 -0.00000 -3.11849 D108 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D109 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D110 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D111 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D112 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D113 -3.13831 -0.00000 0.00000 -0.00000 -0.00000 -3.13831 D114 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00169 D115 0.00455 0.00000 0.00000 -0.00000 -0.00000 0.00455 D116 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D117 -0.00481 -0.00000 0.00000 -0.00000 -0.00000 -0.00481 D118 3.13356 0.00000 0.00000 0.00000 0.00000 3.13356 D119 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12212 0.00000 0.00000 0.00000 0.00000 3.12212 D122 0.00185 -0.00000 0.00000 0.00000 0.00000 0.00185 D123 -0.01631 0.00000 0.00000 -0.00000 -0.00000 -0.01631 D124 -3.13658 -0.00000 0.00000 0.00000 0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.171704D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901837 8.101485 6.704209 2 9 0 -1.704630 11.027363 3.033236 3 9 0 2.317920 9.179431 -0.077770 4 8 0 1.178727 8.316916 4.486455 5 7 0 1.080396 11.284865 4.982749 6 7 0 2.362980 11.070292 5.339885 7 7 0 2.165386 13.019803 4.214695 8 7 0 -0.479053 7.325831 6.511564 9 7 0 3.573589 4.012754 12.031486 10 6 0 2.969503 12.137812 4.858371 11 6 0 0.983839 12.443669 4.310742 12 6 0 0.046620 10.313058 5.239229 13 6 0 0.063796 9.133628 4.237090 14 6 0 -1.256565 8.316977 4.394172 15 6 0 -1.258386 7.086945 3.485876 16 6 0 -1.425892 7.893487 5.822672 17 6 0 -2.170080 7.374666 8.070934 18 6 0 -0.876431 7.028217 7.795203 19 6 0 2.818877 4.523974 11.315282 20 6 0 0.069650 6.386336 8.713030 21 6 0 -0.206000 6.278563 10.080085 22 6 0 0.689032 5.667117 10.935956 23 6 0 1.889061 5.153207 10.434082 24 6 0 2.177868 5.258792 9.070992 25 6 0 1.273038 5.869958 8.223220 26 6 0 0.190194 9.631059 2.809688 27 6 0 1.219913 9.176780 1.992225 28 6 0 1.314257 9.633872 0.690920 29 6 0 0.417201 10.536724 0.151819 30 6 0 -0.612063 11.000277 0.959342 31 6 0 -0.703517 10.541396 2.257946 32 1 0 4.029053 12.287946 4.982899 33 1 0 0.047271 12.817213 3.931525 34 1 0 1.001544 7.861369 5.326697 35 1 0 -2.084781 8.971396 4.123438 36 1 0 -2.727151 7.231300 8.980378 37 1 0 -1.121347 6.686737 10.484312 38 1 0 0.469738 5.590279 11.990839 39 1 0 3.104889 4.860989 8.684485 40 1 0 1.490035 5.946634 7.168358 41 1 0 1.939322 8.473080 2.379000 42 1 0 0.526704 10.868986 -0.869549 43 1 0 -1.338845 11.711811 0.596607 44 1 0 -0.907938 10.830806 5.206116 45 1 0 0.197113 9.919360 6.241629 46 1 0 -0.406007 6.452284 3.720484 47 1 0 -2.172323 6.512835 3.626483 48 1 0 -1.194026 7.384737 2.440867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844596 0.000000 3 F 8.625722 5.410557 0.000000 4 O 4.649285 4.215698 4.782661 0.000000 5 N 5.381033 3.409293 5.619001 3.010764 0.000000 6 N 6.196249 4.676315 5.738325 3.116388 1.348558 7 N 7.487609 4.510286 5.761682 4.812951 2.185662 8 N 2.551202 5.225145 7.394472 2.798491 4.521406 9 N 9.328920 12.571111 13.225179 9.010476 10.429972 10 C 7.360142 5.139234 5.791552 4.236088 2.076466 11 C 6.299343 3.296332 5.629748 4.135086 1.343035 12 C 3.966185 2.905772 5.891893 2.415143 1.441834 13 C 3.993367 2.857066 4.868387 1.404376 2.493452 14 C 2.844227 3.065795 5.789563 2.437040 3.823111 15 C 3.753384 3.991354 5.465166 2.907492 5.033197 16 C 1.731700 4.204738 7.105280 2.957839 4.299814 17 C 1.712212 6.239971 9.476323 4.995081 5.949129 18 C 2.538591 6.273389 8.764434 4.102711 5.464259 19 C 8.172340 11.460735 12.317706 7.981816 9.425123 20 C 3.975781 7.546341 9.493907 4.777147 6.239567 21 C 4.689042 8.628735 10.861272 6.112369 7.259526 22 C 6.060377 9.844533 11.674408 6.989800 8.194690 23 C 6.749592 10.109047 11.264699 6.774061 8.244283 24 C 6.283787 9.208947 9.954440 5.600750 7.364220 25 C 4.971588 7.899447 8.997268 4.467652 6.313397 26 C 5.202648 2.364317 3.615052 2.348555 2.872234 27 C 6.351998 3.614043 2.343183 2.638606 3.661519 28 C 7.502220 4.067178 1.343407 4.019804 4.604375 29 C 7.738231 3.611850 2.346847 4.929151 4.933298 30 C 6.830048 2.344242 3.602206 4.779945 4.374153 31 C 5.527661 1.356269 4.054578 3.668434 3.340605 32 H 8.278080 6.185901 6.180713 4.913236 3.114602 33 H 6.214749 2.660760 5.870584 4.673415 2.126149 34 H 4.146273 4.754666 5.716502 0.972072 3.441634 35 H 2.843361 2.357977 6.089106 3.348225 4.013590 36 H 2.443089 7.129105 10.549787 6.052255 6.849076 37 H 4.411444 8.642904 11.384185 6.627377 7.500511 38 H 6.754416 10.701794 12.725923 8.015797 9.050665 39 H 7.106550 9.648432 9.800274 5.768621 7.685545 40 H 4.913996 7.288273 7.977641 3.592737 5.782854 41 H 6.502487 4.497862 2.584180 2.245942 3.927264 42 H 8.762179 4.498407 2.586498 5.968666 5.893125 43 H 7.264998 2.557231 4.498852 5.744074 5.027251 44 H 3.697176 2.322662 6.407235 3.345404 2.051715 45 H 3.622450 3.890768 6.706722 2.571386 2.056593 46 H 4.225121 4.805213 5.411455 2.564166 5.211195 47 H 3.539547 4.577296 6.402696 3.901769 5.932277 48 H 4.648272 3.725633 4.679554 3.268538 5.181232 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844685 6.685057 0.000000 9 N 9.800610 12.008839 7.607229 0.000000 10 C 1.318834 1.356036 6.146604 10.855186 0.000000 11 C 2.201665 1.318032 5.759855 11.721648 2.082380 12 C 2.439070 3.586825 3.289178 9.913027 3.466702 13 C 3.202042 4.418092 2.955681 9.964668 4.225428 14 C 4.645022 5.818809 2.463786 10.009261 5.716110 15 C 5.693742 6.888556 3.133563 10.287181 6.728302 16 C 4.967970 6.462352 1.301272 8.865906 6.185763 17 C 6.454836 8.095333 2.300780 7.744557 7.708659 18 C 5.732429 7.613921 1.376304 6.844106 7.037339 19 C 8.875105 11.091641 6.465482 1.159261 9.984233 20 C 6.211032 8.284324 2.455643 5.378069 7.506465 21 C 7.213170 9.245031 3.729031 4.819456 8.466458 22 C 7.956910 10.070599 4.867340 3.501111 9.165559 23 C 7.822233 10.031972 5.070937 2.586498 9.002256 24 C 6.908615 9.155167 4.228777 3.502167 8.105170 25 C 6.045252 8.245292 2.849413 4.821269 7.313425 26 C 3.632394 4.166415 4.412012 11.316107 4.266787 27 C 4.012333 4.538955 5.170776 11.532291 4.477004 28 C 4.977550 4.960437 6.513287 12.857294 5.135875 29 C 5.566578 5.072356 7.180492 13.915871 5.588324 30 C 5.295748 4.731810 6.659310 13.745455 5.415167 31 C 4.379667 4.266377 5.336995 12.507554 4.775126 32 H 2.094258 2.144530 6.876221 10.879745 1.077355 33 H 3.224549 2.146541 6.090065 12.472481 3.140075 34 H 3.485809 5.403750 1.970502 8.147482 4.730766 35 H 5.066329 5.870421 3.315025 10.915242 6.009335 36 H 7.341695 8.952956 3.340348 7.705039 8.574186 37 H 7.604027 9.498339 4.074765 5.620174 8.837448 38 H 8.823270 10.887675 5.825358 3.481972 9.999555 39 H 7.091700 9.350291 4.862270 3.484480 8.222507 40 H 5.509739 7.694800 2.492162 5.633037 6.771672 41 H 3.961293 4.908521 4.923698 10.758059 4.542996 42 H 6.478388 5.758544 8.249020 14.924080 6.355019 43 H 6.050929 5.203944 7.413688 14.634342 6.075029 44 H 3.282401 3.901274 3.764703 10.637462 4.106548 45 H 2.613191 4.194676 2.693781 8.933702 3.810653 46 H 5.622788 7.070263 2.925500 9.532117 6.709253 47 H 6.653957 7.842343 3.442647 10.483796 7.719863 48 H 5.885568 6.796034 4.133428 11.228553 6.765428 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436316 1.547783 0.000000 14 C 4.696377 2.529180 1.560432 0.000000 15 C 5.865362 3.896806 2.549785 1.529047 0.000000 16 C 5.366274 2.891889 2.504235 1.499542 2.477738 17 C 7.055568 4.643970 4.773103 3.903977 4.683666 18 C 6.702924 4.263238 4.239923 3.656831 4.326620 19 C 10.730914 8.838400 8.884829 8.882447 9.191980 20 C 7.543684 5.242801 5.251827 4.913121 5.438537 21 C 8.526991 6.306730 6.508823 6.130940 6.726410 22 C 9.481668 7.379035 7.568515 7.321342 7.830201 23 C 9.563762 7.550175 7.588020 7.508989 7.869138 24 C 8.701043 6.691056 6.546012 6.559000 6.807607 25 C 7.655377 5.490850 5.291790 5.200808 5.507413 26 C 3.285393 2.527529 1.516868 2.516051 3.004685 27 C 4.012955 3.634664 2.525448 3.555497 3.569366 28 C 4.594262 4.770253 3.793312 4.696532 4.573522 29 C 4.610223 5.105791 4.333937 5.072113 5.081781 30 C 3.982733 4.384469 3.832074 4.406080 4.702688 31 C 3.267993 3.082677 2.547075 3.133268 3.707955 32 H 3.122398 4.452602 5.121446 6.637240 7.566274 33 H 1.077265 2.825046 3.696274 4.708095 5.894007 34 H 4.693607 2.632547 1.919702 2.485204 3.015898 35 H 4.637692 2.754617 2.157689 1.089726 2.154199 36 H 7.921221 5.584553 5.822974 4.937064 5.689259 37 H 8.699830 6.482688 6.813195 6.306011 7.011210 38 H 10.306170 8.250327 8.534678 8.253748 8.806862 39 H 9.006970 7.137776 6.876264 7.026586 7.142729 40 H 7.115734 4.987047 4.558884 4.567105 4.734428 41 H 4.517759 3.892139 2.721473 3.781399 3.656758 42 H 5.433600 6.152781 5.413272 6.115518 6.038221 43 H 4.441314 5.042813 4.676275 5.094425 5.453781 44 H 2.642317 1.086435 2.182589 2.664608 4.135039 45 H 3.274049 1.087406 2.157156 2.844980 4.211322 46 H 6.178735 4.173372 2.770777 2.157402 1.088295 47 H 6.753100 4.686827 3.498804 2.163998 1.088418 48 H 5.816555 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598631 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713988 3.015914 2.496426 3.708662 1.398727 22 C 5.964503 4.393016 3.763987 2.446815 2.417087 23 C 6.305803 5.195765 4.257615 1.427237 2.791573 24 C 5.520896 4.937782 3.753298 2.446975 2.417452 25 C 4.140233 3.760638 2.478907 3.709735 1.398107 26 C 3.835226 6.192165 5.724319 10.263401 6.737374 27 C 4.829022 7.189601 6.533417 10.541569 7.367422 28 C 6.072251 8.468130 7.877778 11.884949 8.743557 29 C 6.522443 8.910949 8.509079 12.905197 9.520549 30 C 5.828073 8.133093 7.910508 12.686975 9.048362 31 C 4.498947 6.780105 6.559996 11.430309 7.715597 32 H 7.054992 8.491497 7.722537 10.091722 8.026191 33 H 5.476288 7.188370 7.020948 11.444626 8.013705 34 H 2.477795 4.222193 3.211612 7.092535 3.809384 35 H 2.117408 4.259054 4.326420 9.774868 5.691087 36 H 3.478919 1.076091 2.207046 6.598471 2.933861 37 H 4.824923 2.719831 2.721746 4.570932 2.155494 38 H 6.851603 5.051567 4.634997 2.666802 3.396735 39 H 6.157434 5.875399 4.619373 2.667673 3.397083 40 H 3.755494 4.031173 2.676362 4.581131 2.144025 41 H 4.849687 7.105759 6.273065 9.809495 6.926046 42 H 7.579713 9.970715 9.581139 13.927791 10.589093 43 H 6.472938 8.681436 8.600562 13.558821 9.809223 44 H 3.045696 4.663163 4.600440 9.538720 5.745210 45 H 2.629417 3.927521 3.453230 7.856576 4.313505 46 H 2.745255 4.784261 4.142020 8.473442 5.015587 47 H 2.699371 4.527239 4.395814 9.380046 5.560162 48 H 3.427709 5.714056 5.375582 10.150989 6.475624 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782291 2.404398 1.382375 0.000000 26 C 8.015913 9.055269 9.003815 7.891229 6.680176 27 C 8.708982 9.622364 9.375599 8.147224 7.054303 28 C 10.085916 11.003946 10.739459 9.492775 8.420469 29 C 10.820849 11.835733 11.699297 10.512287 9.362621 30 C 10.278493 11.387197 11.411159 10.322172 9.090528 31 C 8.922171 10.050157 10.129326 9.089879 7.830300 32 H 8.945930 9.509469 9.230355 8.339568 7.699732 33 H 8.979024 10.029844 10.218239 9.385270 8.257451 34 H 5.153459 6.031268 5.848693 4.709235 3.525518 35 H 6.801677 8.063665 8.378199 7.512117 6.140202 36 H 2.910887 4.235712 5.266986 5.287553 4.292792 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150517 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290056 9.091653 8.712545 7.427740 6.432347 42 H 11.895517 12.901773 12.739632 11.533213 10.403161 43 H 10.988169 12.147129 12.256042 11.217127 9.955622 44 H 6.706058 7.876869 8.209139 7.450290 6.202386 45 H 5.305813 6.352972 6.569289 5.800826 4.634865 46 H 6.365116 7.340207 7.212998 6.060427 4.840757 47 H 6.750576 7.894997 8.042812 7.080923 5.780467 48 H 7.781867 8.869197 8.853058 7.736140 6.466573 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385749 1.380328 32 H 5.149634 5.149247 5.730210 6.281050 6.275911 33 H 3.380905 4.288207 4.715976 4.429860 3.545398 34 H 3.182046 3.591197 4.972925 5.854771 5.615181 35 H 2.708617 3.937672 4.875912 4.948123 4.036925 36 H 7.235134 8.258238 9.529976 9.937617 9.111301 37 H 8.324003 9.154090 10.513245 11.133281 10.468575 38 H 10.034918 10.648851 12.031294 12.830919 12.334192 39 H 8.109392 8.183247 9.480710 10.594528 10.544402 40 H 5.853424 6.107304 7.455457 8.452912 8.277077 41 H 2.141461 1.078118 2.141906 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400768 3.862819 3.371302 2.159251 1.079847 44 H 2.896231 4.194359 5.172794 5.233393 4.260441 45 H 3.444036 4.433394 5.669205 6.124979 5.452128 46 H 3.360002 3.612946 4.718058 5.485954 5.324528 47 H 3.996494 4.612448 5.524006 5.913595 5.448412 48 H 2.664218 3.039704 3.796368 4.215544 3.950409 31 32 33 34 35 31 C 0.000000 32 H 5.733500 0.000000 33 H 2.922993 4.152119 0.000000 34 H 4.416674 5.373880 5.236175 0.000000 35 H 2.802294 7.008362 4.401453 3.493622 0.000000 36 H 7.761632 9.337869 8.024385 5.258283 5.199081 37 H 9.094289 9.389660 9.049167 5.699774 6.827049 38 H 10.982682 10.326601 10.833263 7.060557 8.936080 39 H 9.384635 8.349581 9.759157 4.970018 8.039357 40 H 7.073589 7.171826 7.730686 2.701213 5.585699 41 H 3.358152 5.069563 4.986149 3.153178 4.414158 42 H 3.376682 6.966423 5.203437 6.903963 5.945639 43 H 2.129215 6.955991 3.776891 6.532769 4.528226 44 H 2.969387 5.152374 2.546138 3.532452 2.452460 45 H 4.131319 4.677432 3.708987 2.391555 3.254598 46 H 4.352973 7.437634 6.384537 2.558640 3.053945 47 H 4.501066 8.581890 6.690653 3.844828 2.509811 48 H 3.199775 7.601574 5.768421 3.657283 2.478302 36 37 38 39 40 36 H 0.000000 37 H 2.266489 0.000000 38 H 4.687849 2.450183 0.000000 39 H 6.302271 4.943056 4.290438 0.000000 40 H 4.766387 4.285163 4.942096 2.466783 0.000000 41 H 8.179009 8.846175 10.141877 7.359680 5.433483 42 H 10.992789 12.211366 13.901711 11.576814 9.474467 43 H 9.606768 11.093484 13.060346 11.493228 9.188457 44 H 5.523679 6.714031 8.682948 7.990028 5.784100 45 H 4.824700 5.494411 7.201991 6.325331 4.279372 46 H 5.801816 6.805590 8.361145 6.284895 3.967177 47 H 5.430305 6.940073 8.820093 7.494060 5.126239 48 H 6.718573 8.074001 9.858506 7.989538 5.623299 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517984 0.000000 44 H 4.653853 6.242865 4.712688 0.000000 45 H 4.477379 7.181871 6.118686 1.767529 0.000000 46 H 3.373983 6.437827 6.188006 4.650860 4.329034 47 H 4.722753 6.817266 6.074882 4.768521 4.904857 48 H 3.317557 5.104876 4.705937 4.427623 4.775497 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390043 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4043216543 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3644765054 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000036 -0.000001 0.000004 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2383 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2399 2138. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000029 0.000004253 0.000001412 2 9 0.000002400 0.000003563 0.000001652 3 9 -0.000001772 -0.000001415 -0.000000789 4 8 -0.000000916 -0.000000876 -0.000000447 5 7 0.000003884 -0.000000999 0.000000330 6 7 0.000003562 -0.000002865 -0.000000457 7 7 0.000005882 -0.000002315 0.000000203 8 7 -0.000001189 0.000000841 0.000000150 9 7 -0.000003270 -0.000006277 -0.000002753 10 6 0.000004886 -0.000003679 -0.000000251 11 6 0.000005002 -0.000000447 0.000000813 12 6 0.000002416 0.000000428 0.000000547 13 6 0.000000534 0.000000602 0.000000266 14 6 -0.000000908 0.000002495 0.000000789 15 6 -0.000002951 0.000002795 0.000000422 16 6 -0.000000767 0.000002483 0.000000657 17 6 -0.000000383 0.000002929 0.000000941 18 6 -0.000001007 0.000001146 0.000000128 19 6 -0.000002862 -0.000005084 -0.000002193 20 6 -0.000001426 -0.000000465 -0.000000353 21 6 -0.000000957 -0.000000410 -0.000000333 22 6 -0.000001324 -0.000001925 -0.000000912 23 6 -0.000002454 -0.000003444 -0.000001668 24 6 -0.000002902 -0.000003597 -0.000001663 25 6 -0.000002484 -0.000002045 -0.000001122 26 6 0.000000206 0.000000956 0.000000361 27 6 -0.000000736 -0.000000347 -0.000000345 28 6 -0.000000705 -0.000000237 -0.000000132 29 6 0.000000264 0.000001271 0.000000465 30 6 0.000001399 0.000002491 0.000001004 31 6 0.000001343 0.000002227 0.000001097 32 1 0.000005139 -0.000005154 -0.000000863 33 1 0.000005321 0.000000724 0.000001213 34 1 -0.000000983 -0.000000931 -0.000000475 35 1 -0.000000023 0.000003831 0.000001281 36 1 -0.000000128 0.000003507 0.000001162 37 1 -0.000000182 0.000000840 0.000000240 38 1 -0.000001003 -0.000001846 -0.000000818 39 1 -0.000003682 -0.000004788 -0.000002276 40 1 -0.000002868 -0.000002087 -0.000001224 41 1 -0.000001574 -0.000001515 -0.000000819 42 1 0.000000262 0.000001340 0.000000511 43 1 0.000002193 0.000003635 0.000001626 44 1 0.000003114 0.000001839 0.000001173 45 1 0.000002378 0.000000030 0.000000434 46 1 -0.000003842 0.000001506 -0.000000169 47 1 -0.000003796 0.000004034 0.000000708 48 1 -0.000003123 0.000002982 0.000000474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006277 RMS 0.000002236 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 0.000000038 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= -2.46D-11 DEPred=-1.17D-11 R= 2.10D+00 Trust test= 2.10D+00 RLast= 8.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-2.78582826D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052725D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002226 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 -0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 -0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65389 -0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 -0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 -0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 -0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 -0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 -0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 -0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 -0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 -0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 -0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 -0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 -0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 -0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85595 0.00000 0.00000 0.00000 0.00000 1.85595 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12652 0.00000 0.00000 0.00000 0.00000 2.12652 A5 2.23828 -0.00000 0.00000 -0.00000 -0.00000 2.23828 A6 1.78433 0.00000 0.00000 0.00000 0.00000 1.78433 A7 1.78512 -0.00000 0.00000 -0.00000 -0.00000 1.78512 A8 1.95843 -0.00000 0.00000 -0.00000 -0.00000 1.95843 A9 2.01205 0.00000 0.00000 0.00000 0.00000 2.01205 A10 2.12104 0.00000 0.00000 0.00000 0.00000 2.12104 A11 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A12 1.92748 -0.00000 0.00000 -0.00000 -0.00000 1.92748 A13 2.13866 -0.00000 0.00000 -0.00000 -0.00000 2.13866 A14 2.21698 0.00000 0.00000 0.00000 0.00000 2.21698 A15 1.97194 0.00000 0.00000 0.00000 0.00000 1.97194 A16 1.87898 -0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.88470 -0.00000 0.00000 0.00000 0.00000 1.88470 A18 1.93174 -0.00000 0.00000 -0.00000 -0.00000 1.93174 A19 1.89592 -0.00000 0.00000 0.00000 0.00000 1.89592 A20 1.89888 0.00000 0.00000 -0.00000 -0.00000 1.89888 A21 1.91452 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.124912D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901839 8.101471 6.704199 2 9 0 -1.704623 11.027362 3.033246 3 9 0 2.317926 9.179447 -0.077772 4 8 0 1.178728 8.316902 4.486448 5 7 0 1.080395 11.284857 4.982750 6 7 0 2.362987 11.070279 5.339856 7 7 0 2.165364 13.019814 4.214711 8 7 0 -0.479053 7.325821 6.511558 9 7 0 3.573587 4.012772 12.031499 10 6 0 2.969497 12.137811 4.858353 11 6 0 0.983821 12.443675 4.310770 12 6 0 0.046625 10.313042 5.239232 13 6 0 0.063800 9.133618 4.237087 14 6 0 -1.256564 8.316968 4.394166 15 6 0 -1.258386 7.086940 3.485865 16 6 0 -1.425892 7.893475 5.822664 17 6 0 -2.170082 7.374657 8.070926 18 6 0 -0.876432 7.028210 7.795198 19 6 0 2.818875 4.523988 11.315292 20 6 0 0.069649 6.386335 8.713029 21 6 0 -0.205989 6.278596 10.080088 22 6 0 0.689043 5.667155 10.935963 23 6 0 1.889059 5.153216 10.434088 24 6 0 2.177854 5.258767 9.070993 25 6 0 1.273025 5.869928 8.223216 26 6 0 0.190199 9.631057 2.809689 27 6 0 1.219917 9.176783 1.992222 28 6 0 1.314262 9.633884 0.690921 29 6 0 0.417207 10.536741 0.151826 30 6 0 -0.612056 11.000289 0.959352 31 6 0 -0.703511 10.541399 2.257953 32 1 0 4.029049 12.287946 4.982862 33 1 0 0.047244 12.817222 3.931578 34 1 0 1.001547 7.861355 5.326690 35 1 0 -2.084778 8.971390 4.123433 36 1 0 -2.727153 7.231292 8.980371 37 1 0 -1.121324 6.686795 10.484316 38 1 0 0.469761 5.590344 11.990850 39 1 0 3.104864 4.860941 8.684484 40 1 0 1.490011 5.946579 7.168351 41 1 0 1.939325 8.473079 2.378992 42 1 0 0.526711 10.869011 -0.869540 43 1 0 -1.338838 11.711827 0.596622 44 1 0 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6.239962 9.476326 4.995082 5.949125 18 C 2.538590 6.273380 8.764439 4.102711 5.464254 19 C 8.172339 11.460723 12.317717 7.981816 9.425112 20 C 3.975781 7.546330 9.493914 4.777147 6.239559 21 C 4.689042 8.628712 10.861271 6.112360 7.259496 22 C 6.060376 9.844511 11.674409 6.989793 8.194661 23 C 6.749591 10.109035 11.264709 6.774061 8.244273 24 C 6.283786 9.208947 9.954459 5.600759 7.364232 25 C 4.971587 7.899449 8.997285 4.467663 6.313413 26 C 5.202647 2.364317 3.615052 2.348556 2.872229 27 C 6.351999 3.614043 2.343183 2.638608 3.661516 28 C 7.502220 4.067178 1.343407 4.019805 4.604368 29 C 7.738229 3.611850 2.346847 4.929152 4.933288 30 C 6.830045 2.344243 3.602206 4.779945 4.374140 31 C 5.527658 1.356269 4.054578 3.668434 3.340595 32 H 8.278090 6.185877 6.180673 4.913242 3.114602 33 H 6.214727 2.660760 5.870630 4.673438 2.126148 34 H 4.146276 4.754665 5.716505 0.972072 3.441639 35 H 2.843360 2.357975 6.089106 3.348225 4.013586 36 H 2.443089 7.129095 10.549791 6.052256 6.849072 37 H 4.411443 8.642870 11.384176 6.627361 7.500464 38 H 6.754415 10.701765 12.725919 8.015785 9.050625 39 H 7.106550 9.648441 9.800301 5.768637 7.685571 40 H 4.913994 7.288287 7.977667 3.592761 5.782892 41 H 6.502489 4.497863 2.584180 2.245944 3.927265 42 H 8.762177 4.498407 2.586498 5.968667 5.893114 43 H 7.264994 2.557231 4.498852 5.744075 5.027237 44 H 3.697166 2.322663 6.407238 3.345403 2.051715 45 H 3.622458 3.890769 6.706719 2.571385 2.056594 46 H 4.225120 4.805215 5.411464 2.564165 5.211198 47 H 3.539546 4.577297 6.402702 3.901768 5.932277 48 H 4.648270 3.725635 4.679560 3.268535 5.181230 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844692 6.685058 0.000000 9 N 9.800614 12.008833 7.607229 0.000000 10 C 1.318834 1.356036 6.146611 10.855192 0.000000 11 C 2.201665 1.318032 5.759852 11.721632 2.082381 12 C 2.439070 3.586825 3.289170 9.913009 3.466703 13 C 3.202033 4.418099 2.955678 9.964663 4.225426 14 C 4.645019 5.818810 2.463787 10.009262 5.716109 15 C 5.693735 6.888562 3.133568 10.287193 6.728300 16 C 4.967977 6.462352 1.301272 8.865906 6.185768 17 C 6.454849 8.095325 2.300780 7.744555 7.708666 18 C 5.732439 7.613916 1.376304 6.844106 7.037346 19 C 8.875111 11.091636 6.465482 1.159261 9.984240 20 C 6.211041 8.284318 2.455643 5.378069 7.506472 21 C 7.213159 9.244998 3.729028 4.819456 8.466441 22 C 7.956900 10.070569 4.867338 3.501111 9.165544 23 C 7.822240 10.031967 5.070937 2.586498 9.002262 24 C 6.908642 9.155189 4.228780 3.502167 8.105201 25 C 6.045282 8.245317 2.849417 4.821269 7.313459 26 C 3.632371 4.166419 4.412012 11.316105 4.266772 27 C 4.012305 4.538966 5.170779 11.532296 4.476988 28 C 4.977515 4.960443 6.513291 12.857300 5.135849 29 C 5.566541 5.072351 7.180493 13.915873 5.588292 30 C 5.295715 4.731798 6.659309 13.745452 5.415135 31 C 4.379641 4.266367 5.336992 12.507548 4.775102 32 H 2.094259 2.144530 6.876232 10.879762 1.077355 33 H 3.224549 2.146541 6.090055 12.472456 3.140075 34 H 3.485812 5.403764 1.970504 8.147481 4.730776 35 H 5.066323 5.870415 3.315025 10.915241 6.009328 36 H 7.341709 8.952945 3.340348 7.705037 8.574193 37 H 7.604001 9.498284 4.074760 5.620175 8.837412 38 H 8.823249 10.887628 5.825356 3.481972 9.999526 39 H 7.091742 9.350334 4.862274 3.484480 8.222557 40 H 5.509790 7.694852 2.492167 5.633037 6.771730 41 H 3.961269 4.908539 4.923703 10.758068 4.542989 42 H 6.478350 5.758537 8.249022 14.924083 6.354984 43 H 6.050897 5.203925 7.413686 14.634335 6.074995 44 H 3.282403 3.901271 3.764688 10.637437 4.106548 45 H 2.613199 4.194675 2.693774 8.933680 3.810657 46 H 5.622784 7.070276 2.925506 9.532132 6.709257 47 H 6.653952 7.842347 3.442654 10.483813 7.719862 48 H 5.885554 6.796039 4.133431 11.228564 6.765420 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436327 1.547783 0.000000 14 C 4.696380 2.529180 1.560433 0.000000 15 C 5.865371 3.896805 2.549785 1.529047 0.000000 16 C 5.366270 2.891886 2.504235 1.499542 2.477739 17 C 7.055552 4.643962 4.773101 3.903977 4.683670 18 C 6.702912 4.263228 4.239920 3.656831 4.326625 19 C 10.730898 8.838383 8.884824 8.882448 9.191991 20 C 7.543670 5.242788 5.251823 4.913121 5.438545 21 C 8.526950 6.306699 6.508809 6.130937 6.726421 22 C 9.481629 7.379005 7.568502 7.321339 7.830213 23 C 9.563747 7.550158 7.588015 7.508990 7.869149 24 C 8.701054 6.691056 6.546017 6.559004 6.807615 25 C 7.655391 5.490854 5.291797 5.200812 5.507418 26 C 3.285407 2.527528 1.516868 2.516052 3.004687 27 C 4.012977 3.634663 2.525448 3.555499 3.569370 28 C 4.594282 4.770251 3.793312 4.696534 4.573528 29 C 4.610235 5.105789 4.333937 5.072115 5.081787 30 C 3.982737 4.384467 3.832074 4.406081 4.702692 31 C 3.267996 3.082674 2.547075 3.133268 3.707957 32 H 3.122398 4.452602 5.121441 6.637238 7.566270 33 H 1.077265 2.825045 3.696289 4.708098 5.894020 34 H 4.693619 2.632545 1.919702 2.485206 3.015901 35 H 4.637688 2.754618 2.157690 1.089726 2.154199 36 H 7.921201 5.584545 5.822972 4.937064 5.689263 37 H 8.699768 6.482644 6.813173 6.306004 7.011221 38 H 10.306116 8.250289 8.534661 8.253744 8.806876 39 H 9.007000 7.137786 6.876276 7.026593 7.142735 40 H 7.115774 4.987069 4.558903 4.567113 4.734428 41 H 4.517785 3.892139 2.721474 3.781402 3.656762 42 H 5.433611 6.152778 5.413272 6.115520 6.038227 43 H 4.441311 5.042810 4.676275 5.094426 5.453785 44 H 2.642312 1.086435 2.182589 2.664603 4.135035 45 H 3.274045 1.087406 2.157157 2.844984 4.211324 46 H 6.178749 4.173372 2.770778 2.157402 1.088295 47 H 6.753105 4.686827 3.498805 2.163998 1.088418 48 H 5.816566 4.236164 2.804844 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598629 5.684847 0.000000 20 C 3.586408 2.530903 1.466113 4.218809 0.000000 21 C 4.713986 3.015915 2.496426 3.708662 1.398726 22 C 5.964502 4.393017 3.763986 2.446815 2.417086 23 C 6.305803 5.195763 4.257615 1.427237 2.791573 24 C 5.520898 4.937780 3.753298 2.446975 2.417452 25 C 4.140235 3.760636 2.478907 3.709736 1.398107 26 C 3.835226 6.192163 5.724317 10.263399 6.737371 27 C 4.829024 7.189603 6.533419 10.541574 7.367425 28 C 6.072253 8.468131 7.877780 11.884955 8.743561 29 C 6.522444 8.910948 8.509079 12.905199 9.520549 30 C 5.828072 8.133089 7.910505 12.686972 9.048359 31 C 4.498945 6.780099 6.559991 11.430303 7.715591 32 H 7.055000 8.491511 7.722550 10.091740 8.026207 33 H 5.476278 7.188341 7.020925 11.444601 8.013681 34 H 2.477798 4.222196 3.211614 7.092535 3.809384 35 H 2.117408 4.259053 4.326419 9.774867 5.691085 36 H 3.478919 1.076091 2.207045 6.598468 2.933859 37 H 4.824918 2.719834 2.721745 4.570932 2.155494 38 H 6.851601 5.051569 4.634997 2.666802 3.396735 39 H 6.157437 5.875396 4.619373 2.667673 3.397083 40 H 3.755498 4.031169 2.676362 4.581131 2.144024 41 H 4.849691 7.105763 6.273070 9.809504 6.926053 42 H 7.579714 9.970714 9.581139 13.927794 10.589094 43 H 6.472936 8.681430 8.600556 13.558815 9.809218 44 H 3.045686 4.663145 4.600421 9.538696 5.745188 45 H 2.629420 3.927519 3.453221 7.856554 4.313490 46 H 2.745256 4.784266 4.142027 8.473456 5.015598 47 H 2.699372 4.527246 4.395822 9.380062 5.560175 48 H 3.427709 5.714058 5.375586 10.151000 6.475631 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015901 9.055258 9.003813 7.891237 6.680186 27 C 8.708976 9.622360 9.375603 8.147238 7.054318 28 C 10.085910 11.003942 10.739464 9.492789 8.420484 29 C 10.820839 11.835725 11.699299 10.512299 9.362634 30 C 10.278478 11.387184 11.411155 10.322180 9.090537 31 C 8.922154 10.050141 10.129320 9.089884 7.830307 32 H 8.945923 9.509465 9.230373 8.339610 7.699774 33 H 8.978972 10.029794 10.218214 9.385272 8.257457 34 H 5.153451 6.031262 5.848693 4.709243 3.525528 35 H 6.801671 8.063660 8.378198 7.512120 6.140206 36 H 2.910890 4.235713 5.266983 5.287549 4.292787 37 H 1.080678 2.126283 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290055 9.091654 8.712553 7.427757 6.432364 42 H 11.895508 12.901766 12.739635 11.533226 10.403174 43 H 10.988152 12.147112 12.256036 11.217133 9.955629 44 H 6.706018 7.876830 8.209115 7.450282 6.202381 45 H 5.305779 6.352939 6.569268 5.800822 4.634866 46 H 6.365131 7.340223 7.213012 6.060436 4.840764 47 H 6.750596 7.895018 8.042827 7.080931 5.780471 48 H 7.781876 8.869208 8.853068 7.736149 6.466579 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380329 32 H 5.149613 5.149221 5.730172 6.281006 6.275871 33 H 3.380935 4.288247 4.716019 4.429898 3.545427 34 H 3.182047 3.591199 4.972928 5.854773 5.615182 35 H 2.708617 3.937671 4.875911 4.948123 4.036923 36 H 7.235132 8.258239 9.529977 9.937615 9.111296 37 H 8.323982 9.154076 10.513230 11.133262 10.468549 38 H 10.034901 10.648842 12.031285 12.830904 12.334172 39 H 8.109408 8.183268 9.480733 10.594548 10.544418 40 H 5.853445 6.107330 7.455482 8.452935 8.277097 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371301 2.159251 1.079847 44 H 2.896233 4.194362 5.172797 5.233396 4.260443 45 H 3.444034 4.433391 5.669202 6.124976 5.452126 46 H 3.360006 3.612952 4.718066 5.485961 5.324534 47 H 3.996496 4.612452 5.524011 5.913600 5.448415 48 H 2.664219 3.039707 3.796373 4.215550 3.950414 31 32 33 34 35 31 C 0.000000 32 H 5.733470 0.000000 33 H 2.923017 4.152120 0.000000 34 H 4.416674 5.373890 5.236187 0.000000 35 H 2.802293 7.008355 4.401449 3.493624 0.000000 36 H 7.761626 9.337884 8.024350 5.258286 5.199080 37 H 9.094262 9.389634 9.049092 5.699761 6.827038 38 H 10.982660 10.326582 10.833197 7.060547 8.936073 39 H 9.384649 8.349642 9.759178 4.970031 8.039363 40 H 7.073607 7.171890 7.730719 2.701236 5.585707 41 H 3.358152 5.069545 4.986188 3.153182 4.414158 42 H 3.376682 6.966373 5.203475 6.903965 5.945639 43 H 2.129215 6.955949 3.776911 6.532769 4.528224 44 H 2.969389 5.152375 2.546128 3.532448 2.452456 45 H 4.131318 4.677438 3.708978 2.391550 3.254604 46 H 4.352976 7.437635 6.384556 2.558644 3.053945 47 H 4.501068 8.581887 6.690660 3.844832 2.509811 48 H 3.199778 7.601562 5.768440 3.657284 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266499 0.000000 38 H 4.687852 2.450184 0.000000 39 H 6.302265 4.943056 4.290438 0.000000 40 H 4.766380 4.285162 4.942096 2.466784 0.000000 41 H 8.179013 8.846166 10.141873 7.359704 5.433511 42 H 10.992787 12.211347 13.901698 11.576837 9.474490 43 H 9.606761 11.093455 13.060322 11.493243 9.188475 44 H 5.523661 6.713977 8.682900 7.990031 5.784112 45 H 4.824698 5.494365 7.201950 6.325337 4.279392 46 H 5.801820 6.805605 8.361164 6.284902 3.967177 47 H 5.430312 6.940096 8.820118 7.494064 5.126234 48 H 6.718576 8.074009 9.858518 7.989546 5.623302 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653855 6.242868 4.712690 0.000000 45 H 4.477376 7.181868 6.118684 1.767529 0.000000 46 H 3.373990 6.437835 6.188011 4.650857 4.329036 47 H 4.722757 6.817271 6.074885 4.768516 4.904862 48 H 3.317558 5.104883 4.705942 4.427621 4.775498 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390045 0.0703934 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4046892564 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3648441051 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000039 -0.000000 -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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 3556 3308. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1383. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2752 392. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000043 0.000004390 0.000001505 2 9 0.000002438 0.000003500 0.000001579 3 9 -0.000001698 -0.000001463 -0.000000853 4 8 -0.000000680 -0.000001007 -0.000000481 5 7 0.000003654 -0.000000960 0.000000352 6 7 0.000003287 -0.000002796 -0.000000281 7 7 0.000005935 -0.000002197 0.000000236 8 7 -0.000001309 0.000001001 -0.000000012 9 7 -0.000003233 -0.000006346 -0.000002703 10 6 0.000004988 -0.000003555 -0.000000431 11 6 0.000004949 -0.000001087 0.000000684 12 6 0.000002578 0.000000618 0.000000630 13 6 0.000000057 0.000000867 0.000000262 14 6 -0.000000767 0.000002604 0.000000673 15 6 -0.000003072 0.000002785 0.000000400 16 6 -0.000000562 0.000002308 0.000000796 17 6 -0.000000433 0.000002912 0.000000964 18 6 -0.000000925 0.000001166 0.000000133 19 6 -0.000003027 -0.000004902 -0.000002415 20 6 -0.000001482 -0.000000456 -0.000000453 21 6 -0.000000957 -0.000000432 -0.000000197 22 6 -0.000001369 -0.000001956 -0.000000935 23 6 -0.000002316 -0.000003559 -0.000001520 24 6 -0.000002939 -0.000003525 -0.000001646 25 6 -0.000002363 -0.000002068 -0.000001160 26 6 0.000000299 0.000000867 0.000000327 27 6 -0.000000857 -0.000000386 -0.000000089 28 6 -0.000000767 -0.000000150 -0.000000231 29 6 0.000000290 0.000001236 0.000000438 30 6 0.000001272 0.000002496 0.000001260 31 6 0.000001416 0.000002263 0.000001002 32 1 0.000005187 -0.000005154 -0.000000823 33 1 0.000005461 0.000000881 0.000001225 34 1 -0.000001020 -0.000000931 -0.000000515 35 1 0.000000009 0.000003752 0.000001315 36 1 -0.000000156 0.000003462 0.000001191 37 1 -0.000000201 0.000000769 0.000000240 38 1 -0.000001042 -0.000001870 -0.000000842 39 1 -0.000003672 -0.000004757 -0.000002295 40 1 -0.000002844 -0.000002070 -0.000001213 41 1 -0.000001556 -0.000001514 -0.000000788 42 1 0.000000279 0.000001334 0.000000482 43 1 0.000002186 0.000003634 0.000001617 44 1 0.000003272 0.000001829 0.000001221 45 1 0.000002366 -0.000000019 0.000000363 46 1 -0.000003798 0.000001501 -0.000000169 47 1 -0.000003748 0.000004063 0.000000708 48 1 -0.000003088 0.000002921 0.000000450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006346 RMS 0.000002236 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 0.000000066 Search for a local minimum. Step number 264 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 264 DE= 2.00D-11 DEPred=-1.12D-11 R=-1.78D+00 Trust test=-1.78D+00 RLast= 8.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-8.40535208D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052726D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65389 R6 1.83695 -0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 -0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 -0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 -0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 -0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05306 R20 2.05490 -0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 -0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 -0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 -0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 -0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 -0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 -0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 -0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 -0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 -0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 -0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85595 -0.00000 0.00000 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-0.01043 -0.00000 0.00000 -0.00000 -0.00000 -0.01043 D103 -0.00195 -0.00000 0.00000 0.00000 0.00000 -0.00195 D104 3.13706 0.00000 0.00000 0.00000 0.00000 3.13706 D105 0.02911 0.00000 0.00000 0.00000 0.00000 0.02911 D106 -3.13400 0.00000 0.00000 0.00000 0.00000 -3.13400 D107 -3.11849 -0.00000 0.00000 -0.00000 -0.00000 -3.11849 D108 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00158 D109 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D110 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D111 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D112 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D113 -3.13831 -0.00000 0.00000 -0.00000 -0.00000 -3.13831 D114 -0.00169 -0.00000 0.00000 -0.00000 -0.00000 -0.00169 D115 0.00455 0.00000 0.00000 -0.00000 -0.00000 0.00455 D116 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D117 -0.00481 -0.00000 0.00000 -0.00000 -0.00000 -0.00481 D118 3.13355 0.00000 0.00000 0.00000 0.00000 3.13356 D119 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12212 0.00000 0.00000 0.00000 0.00000 3.12212 D122 0.00185 0.00000 0.00000 0.00000 0.00000 0.00186 D123 -0.01631 0.00000 0.00000 -0.00000 -0.00000 -0.01631 D124 -3.13658 -0.00000 0.00000 0.00000 0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.718902D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901838 8.101488 6.704214 2 9 0 -1.704634 11.027365 3.033230 3 9 0 2.317913 9.179417 -0.077771 4 8 0 1.178724 8.316926 4.486458 5 7 0 1.080400 11.284869 4.982749 6 7 0 2.362977 11.070296 5.339910 7 7 0 2.165409 13.019790 4.214686 8 7 0 -0.479053 7.325840 6.511568 9 7 0 3.573593 4.012747 12.031479 10 6 0 2.969512 12.137806 4.858390 11 6 0 0.983859 12.443661 4.310722 12 6 0 0.046616 10.313069 5.239226 13 6 0 0.063793 9.133636 4.237091 14 6 0 -1.256568 8.316984 4.394177 15 6 0 -1.258390 7.086951 3.485882 16 6 0 -1.425893 7.893494 5.822677 17 6 0 -2.170080 7.374666 8.070937 18 6 0 -0.876430 7.028220 7.795206 19 6 0 2.818880 4.523970 11.315277 20 6 0 0.069651 6.386338 8.713031 21 6 0 -0.206012 6.278534 10.080081 22 6 0 0.689021 5.667086 10.935950 23 6 0 1.889064 5.153205 10.434079 24 6 0 2.177884 5.258820 9.070995 25 6 0 1.273053 5.869987 8.223224 26 6 0 0.190190 9.631060 2.809688 27 6 0 1.219908 9.176778 1.992226 28 6 0 1.314250 9.633862 0.690918 29 6 0 0.417193 10.536711 0.151813 30 6 0 -0.612070 11.000268 0.959335 31 6 0 -0.703522 10.541394 2.257941 32 1 0 4.029061 12.287938 4.982933 33 1 0 0.047299 12.817204 3.931484 34 1 0 1.001541 7.861380 5.326701 35 1 0 -2.084785 8.971403 4.123443 36 1 0 -2.727152 7.231299 8.980381 37 1 0 -1.121370 6.686684 10.484307 38 1 0 0.469717 5.590224 11.990829 39 1 0 3.104914 4.861040 8.684489 40 1 0 1.490059 5.946686 7.168366 41 1 0 1.939317 8.473079 2.379004 42 1 0 0.526695 10.868968 -0.869557 43 1 0 -1.338853 11.711800 0.596597 44 1 0 -0.907939 10.830822 5.206107 45 1 0 0.197102 9.919373 6.241628 46 1 0 -0.406009 6.452292 3.720489 47 1 0 -2.172326 6.512840 3.626493 48 1 0 -1.194033 7.384741 2.440873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844604 0.000000 3 F 8.625721 5.410557 0.000000 4 O 4.649285 4.215698 4.782659 0.000000 5 N 5.381039 3.409303 5.619006 3.010757 0.000000 6 N 6.196243 4.676332 5.738356 3.116389 1.348558 7 N 7.487620 4.510303 5.761676 4.812935 2.185662 8 N 2.551202 5.225149 7.394468 2.798490 4.521404 9 N 9.328920 12.571119 13.225171 9.010476 10.429974 10 C 7.360142 5.139254 5.791574 4.236080 2.076466 11 C 6.299359 3.296343 5.629730 4.135070 1.343034 12 C 3.966190 2.905773 5.891894 2.415142 1.441834 13 C 3.993369 2.857066 4.868387 1.404376 2.493451 14 C 2.844227 3.065796 5.789562 2.437040 3.823111 15 C 3.753382 3.991352 5.465161 2.907494 5.033196 16 C 1.731700 4.204742 7.105277 2.957838 4.299814 17 C 1.712212 6.239980 9.476321 4.995081 5.949135 18 C 2.538591 6.273396 8.764430 4.102710 5.464262 19 C 8.172340 11.460743 12.317698 7.981816 9.425124 20 C 3.975781 7.546348 9.493902 4.777147 6.239569 21 C 4.689042 8.628753 10.861274 6.112377 7.259548 22 C 6.060377 9.844550 11.674408 6.989807 8.194709 23 C 6.749593 10.109055 11.264692 6.774061 8.244285 24 C 6.283788 9.208944 9.954426 5.600741 7.364203 25 C 4.971589 7.899443 8.997254 4.467642 6.313377 26 C 5.202650 2.364317 3.615052 2.348555 2.872238 27 C 6.351998 3.614043 2.343183 2.638605 3.661521 28 C 7.502220 4.067178 1.343407 4.019803 4.604381 29 C 7.738233 3.611849 2.346847 4.929151 4.933308 30 C 6.830052 2.344242 3.602206 4.779944 4.374164 31 C 5.527666 1.356269 4.054578 3.668433 3.340616 32 H 8.278076 6.185923 6.180749 4.913231 3.114602 33 H 6.214775 2.660762 5.870546 4.673395 2.126149 34 H 4.146271 4.754667 5.716500 0.972072 3.441627 35 H 2.843362 2.357979 6.089107 3.348225 4.013593 36 H 2.443088 7.129115 10.549785 6.052256 6.849084 37 H 4.411444 8.642932 11.384194 6.627391 7.500549 38 H 6.754415 10.701817 12.725928 8.015808 9.050696 39 H 7.106551 9.648422 9.800252 5.768606 7.685513 40 H 4.913998 7.288259 7.977618 3.592714 5.782814 41 H 6.502485 4.497862 2.584180 2.245941 3.927262 42 H 8.762180 4.498407 2.586498 5.968665 5.893136 43 H 7.265003 2.557230 4.498852 5.744074 5.027264 44 H 3.697192 2.322660 6.407232 3.345404 2.051716 45 H 3.622448 3.890767 6.706726 2.571389 2.056592 46 H 4.225119 4.805211 5.411446 2.564167 5.211191 47 H 3.539542 4.577296 6.402691 3.901769 5.932278 48 H 4.648269 3.725629 4.679551 3.268542 5.181233 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844675 6.685052 0.000000 9 N 9.800596 12.008833 7.607229 0.000000 10 C 1.318834 1.356036 6.146594 10.855169 0.000000 11 C 2.201665 1.318032 5.759856 11.721652 2.082381 12 C 2.439069 3.586824 3.289182 9.913037 3.466702 13 C 3.202048 4.418087 2.955681 9.964671 4.225430 14 C 4.645024 5.818808 2.463786 10.009260 5.716111 15 C 5.693748 6.888552 3.133562 10.287177 6.728304 16 C 4.967964 6.462352 1.301272 8.865905 6.185759 17 C 6.454827 8.095343 2.300780 7.744557 7.708656 18 C 5.732418 7.613923 1.376304 6.844106 7.037331 19 C 8.875091 11.091635 6.465482 1.159261 9.984216 20 C 6.211019 8.284323 2.455643 5.378069 7.506453 21 C 7.213176 9.245055 3.729033 4.819456 8.466468 22 C 7.956913 10.070619 4.867342 3.501110 9.165565 23 C 7.822219 10.031968 5.070938 2.586497 9.002240 24 C 6.908582 9.155138 4.228776 3.502166 8.105132 25 C 6.045217 8.245263 2.849412 4.821269 7.313387 26 C 3.632414 4.166414 4.412012 11.316108 4.266801 27 C 4.012357 4.538948 5.170773 11.532287 4.477019 28 C 4.977580 4.960435 6.513285 12.857289 5.135898 29 C 5.566610 5.072364 7.180490 13.915870 5.588355 30 C 5.295777 4.731825 6.659310 13.745457 5.415197 31 C 4.379691 4.266388 5.336996 12.507557 4.775149 32 H 2.094259 2.144530 6.876208 10.879716 1.077355 33 H 3.224549 2.146540 6.090071 12.472495 3.140075 34 H 3.485804 5.403736 1.970501 8.147482 4.730755 35 H 5.066334 5.870428 3.315025 10.915243 6.009341 36 H 7.341685 8.952969 3.340348 7.705041 8.574183 37 H 7.604048 9.498385 4.074770 5.620173 8.837477 38 H 8.823284 10.887710 5.825361 3.481972 9.999574 39 H 7.091653 9.350242 4.862268 3.484480 8.222451 40 H 5.509684 7.694747 2.492158 5.633036 6.771612 41 H 3.961312 4.908506 4.923694 10.758053 4.543003 42 H 6.478422 5.758554 8.249018 14.924077 6.355052 43 H 6.050958 5.203966 7.413689 14.634345 6.075062 44 H 3.282399 3.901277 3.764715 10.637480 4.106548 45 H 2.613184 4.194677 2.693784 8.933717 3.810649 46 H 5.622791 7.070252 2.925499 9.532112 6.709250 47 H 6.653960 7.842342 3.442644 10.483789 7.719865 48 H 5.885581 6.796032 4.133428 11.228549 6.765436 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436308 1.547783 0.000000 14 C 4.696376 2.529180 1.560432 0.000000 15 C 5.865355 3.896806 2.549785 1.529047 0.000000 16 C 5.366277 2.891892 2.504235 1.499542 2.477737 17 C 7.055584 4.643979 4.773105 3.903977 4.683662 18 C 6.702933 4.263247 4.239926 3.656832 4.326617 19 C 10.730918 8.838410 8.884832 8.882447 9.191976 20 C 7.543691 5.242811 5.251830 4.913121 5.438533 21 C 8.527022 6.306756 6.508835 6.130943 6.726403 22 C 9.481696 7.379058 7.568526 7.321344 7.830194 23 C 9.563768 7.550185 7.588024 7.508989 7.869135 24 C 8.701025 6.691052 6.546006 6.558998 6.807608 25 C 7.655357 5.490843 5.291783 5.200806 5.507414 26 C 3.285383 2.527530 1.516868 2.516051 3.004682 27 C 4.012938 3.634664 2.525448 3.555495 3.569362 28 C 4.594247 4.770254 3.793312 4.696531 4.573517 29 C 4.610216 5.105793 4.333937 5.072112 5.081775 30 C 3.982734 4.384471 3.832074 4.406079 4.702683 31 C 3.267994 3.082678 2.547075 3.133267 3.707951 32 H 3.122399 4.452601 5.121450 6.637242 7.566278 33 H 1.077265 2.825046 3.696261 4.708092 5.893996 34 H 4.693595 2.632548 1.919702 2.485203 3.015898 35 H 4.637697 2.754616 2.157689 1.089726 2.154199 36 H 7.921240 5.584562 5.822977 4.937064 5.689255 37 H 8.699882 6.482726 6.813214 6.306017 7.011201 38 H 10.306211 8.250358 8.534693 8.253751 8.806854 39 H 9.006935 7.137762 6.876252 7.026583 7.142732 40 H 7.115691 4.987023 4.558866 4.567100 4.734434 41 H 4.517738 3.892139 2.721473 3.781398 3.656756 42 H 5.433594 6.152783 5.413272 6.115517 6.038214 43 H 4.441321 5.042815 4.676275 5.094424 5.453776 44 H 2.642321 1.086435 2.182589 2.664612 4.135041 45 H 3.274052 1.087406 2.157156 2.844975 4.211320 46 H 6.178723 4.173372 2.770776 2.157402 1.088295 47 H 6.753097 4.686827 3.498804 2.163998 1.088418 48 H 5.816548 4.236165 2.804846 2.165268 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598631 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713990 3.015913 2.496426 3.708662 1.398727 22 C 5.964505 4.393016 3.763987 2.446815 2.417087 23 C 6.305803 5.195766 4.257616 1.427237 2.791573 24 C 5.520895 4.937784 3.753298 2.446974 2.417453 25 C 4.140231 3.760640 2.478907 3.709735 1.398107 26 C 3.835227 6.192167 5.724321 10.263402 6.737375 27 C 4.829020 7.189601 6.533415 10.541566 7.367420 28 C 6.072250 8.468129 7.877776 11.884945 8.743555 29 C 6.522443 8.910951 8.509079 12.905196 9.520549 30 C 5.828074 8.133097 7.910511 12.686977 9.048365 31 C 4.498948 6.780110 6.560000 11.430313 7.715600 32 H 7.054986 8.491487 7.722522 10.091695 8.026172 33 H 5.476296 7.188398 7.020965 11.444640 8.013722 34 H 2.477793 4.222192 3.211611 7.092536 3.809383 35 H 2.117408 4.259055 4.326421 9.774868 5.691087 36 H 3.478919 1.076091 2.207046 6.598472 2.933862 37 H 4.824927 2.719829 2.721747 4.570931 2.155495 38 H 6.851605 5.051566 4.634997 2.666802 3.396735 39 H 6.157432 5.875401 4.619373 2.667672 3.397083 40 H 3.755492 4.031176 2.676363 4.581130 2.144025 41 H 4.849685 7.105756 6.273061 9.809489 6.926041 42 H 7.579712 9.970716 9.581139 13.927788 10.589092 43 H 6.472939 8.681442 8.600565 13.558825 9.809227 44 H 3.045707 4.663182 4.600458 9.538738 5.745228 45 H 2.629414 3.927526 3.453236 7.856590 4.313516 46 H 2.745254 4.784258 4.142017 8.473437 5.015584 47 H 2.699369 4.527232 4.395808 9.380039 5.560156 48 H 3.427709 5.714052 5.375580 10.150986 6.475622 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782270 2.421044 1.397344 0.000000 25 C 2.408830 2.782291 2.404397 1.382375 0.000000 26 C 8.015924 9.055278 9.003816 7.891221 6.680168 27 C 8.708988 9.622369 9.375596 8.147213 7.054291 28 C 10.085922 11.003950 10.739455 9.492763 8.420457 29 C 10.820858 11.835740 11.699297 10.512277 9.362611 30 C 10.278505 11.387209 11.411161 10.322165 9.090520 31 C 8.922185 10.050169 10.129330 9.089873 7.830293 32 H 8.945932 9.509466 9.230330 8.339520 7.699685 33 H 8.979066 10.029882 10.218254 9.385261 8.257441 34 H 5.153466 6.031274 5.848694 4.709229 3.525508 35 H 6.801681 8.063669 8.378200 7.512115 6.140200 36 H 2.910885 4.235711 5.266987 5.287557 4.292796 37 H 1.080678 2.126282 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398984 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384331 2.136880 1.079676 41 H 8.290058 9.091654 8.712539 7.427726 6.432333 42 H 11.895525 12.901780 12.739631 11.533202 10.403150 43 H 10.988184 12.147142 12.256046 11.217121 9.955615 44 H 6.706091 7.876900 8.209157 7.450293 6.202387 45 H 5.305840 6.352998 6.569303 5.800825 4.634859 46 H 6.365108 7.340199 7.212994 6.060428 4.840759 47 H 6.750562 7.894983 8.042805 7.080924 5.780469 48 H 7.781862 8.869192 8.853055 7.736141 6.466573 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385749 1.380328 32 H 5.149653 5.149271 5.730245 6.281091 6.275949 33 H 3.380881 4.288174 4.715941 4.429829 3.545377 34 H 3.182046 3.591195 4.972923 5.854769 5.615180 35 H 2.708619 3.937672 4.875913 4.948125 4.036926 36 H 7.235137 8.258238 9.529976 9.937619 9.111306 37 H 8.324021 9.154103 10.513258 11.133298 10.468596 38 H 10.034932 10.648860 12.031303 12.830931 12.334209 39 H 8.109378 8.183229 9.480691 10.594510 10.544387 40 H 5.853405 6.107283 7.455435 8.452892 8.277059 41 H 2.141461 1.078118 2.141906 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896229 4.194356 5.172791 5.233389 4.260437 45 H 3.444037 4.433396 5.669208 6.124981 5.452129 46 H 3.359998 3.612939 4.718049 5.485945 5.324521 47 H 3.996493 4.612445 5.524002 5.913591 5.448408 48 H 2.664216 3.039703 3.796364 4.215538 3.950402 31 32 33 34 35 31 C 0.000000 32 H 5.733528 0.000000 33 H 2.922976 4.152119 0.000000 34 H 4.416674 5.373869 5.236163 0.000000 35 H 2.802296 7.008369 4.401457 3.493621 0.000000 36 H 7.761638 9.337859 8.024418 5.258282 5.199081 37 H 9.094311 9.389681 9.049230 5.699786 6.827056 38 H 10.982700 10.326611 10.833315 7.060566 8.936084 39 H 9.384623 8.349514 9.759130 4.970006 8.039353 40 H 7.073572 7.171758 7.730652 2.701191 5.585694 41 H 3.358151 5.069579 4.986116 3.153176 4.414158 42 H 3.376682 6.966469 5.203407 6.903961 5.945640 43 H 2.129215 6.956032 3.776878 6.532768 4.528227 44 H 2.969383 5.152374 2.546145 3.532456 2.452462 45 H 4.131319 4.677426 3.708993 2.391558 3.254591 46 H 4.352967 7.437633 6.384522 2.558641 3.053945 47 H 4.501064 8.581893 6.690648 3.844827 2.509812 48 H 3.199770 7.601587 5.768404 3.657285 2.478302 36 37 38 39 40 36 H 0.000000 37 H 2.266481 0.000000 38 H 4.687846 2.450182 0.000000 39 H 6.302276 4.943056 4.290438 0.000000 40 H 4.766393 4.285163 4.942096 2.466782 0.000000 41 H 8.179006 8.846183 10.141882 7.359660 5.433460 42 H 10.992791 12.211382 13.901724 11.576796 9.474447 43 H 9.606774 11.093508 13.060365 11.493215 9.188440 44 H 5.523700 6.714078 8.682987 7.990021 5.784085 45 H 4.824705 5.494450 7.202025 6.325321 4.279349 46 H 5.801812 6.805580 8.361135 6.284899 3.967187 47 H 5.430297 6.940053 8.820075 7.494066 5.126252 48 H 6.718569 8.073995 9.858500 7.989540 5.623304 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517984 0.000000 44 H 4.653851 6.242862 4.712684 0.000000 45 H 4.477382 7.181874 6.118687 1.767529 0.000000 46 H 3.373977 6.437817 6.187999 4.650863 4.329035 47 H 4.722751 6.817260 6.074878 4.768525 4.904854 48 H 3.317558 5.104870 4.705929 4.427623 4.775496 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390040 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4040037180 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3641585751 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000065 -0.000002 0.000008 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2000. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1304 830. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2000. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2002 60. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000073 0.000004189 0.000001350 2 9 0.000002359 0.000003602 0.000001692 3 9 -0.000001835 -0.000001378 -0.000000740 4 8 -0.000001004 -0.000000831 -0.000000415 5 7 0.000004086 -0.000000904 0.000000263 6 7 0.000003808 -0.000002946 -0.000000478 7 7 0.000005688 -0.000002359 0.000000174 8 7 -0.000001107 0.000000729 0.000000288 9 7 -0.000003235 -0.000006278 -0.000002728 10 6 0.000004807 -0.000003829 -0.000000131 11 6 0.000005021 -0.000000047 0.000000792 12 6 0.000002262 0.000000293 0.000000534 13 6 0.000000774 0.000000413 0.000000284 14 6 -0.000000977 0.000002438 0.000000856 15 6 -0.000002900 0.000002799 0.000000430 16 6 -0.000000929 0.000002613 0.000000554 17 6 -0.000000307 0.000002927 0.000000915 18 6 -0.000001040 0.000001113 0.000000210 19 6 -0.000002861 -0.000005117 -0.000002158 20 6 -0.000001446 -0.000000444 -0.000000334 21 6 -0.000000975 -0.000000385 -0.000000410 22 6 -0.000001324 -0.000001900 -0.000000907 23 6 -0.000002444 -0.000003434 -0.000001707 24 6 -0.000002887 -0.000003625 -0.000001674 25 6 -0.000002528 -0.000002041 -0.000001092 26 6 0.000000234 0.000000954 0.000000363 27 6 -0.000000640 -0.000000344 -0.000000512 28 6 -0.000000654 -0.000000308 -0.000000050 29 6 0.000000264 0.000001280 0.000000468 30 6 0.000001454 0.000002514 0.000000834 31 6 0.000001236 0.000002276 0.000001148 32 1 0.000005125 -0.000005150 -0.000000885 33 1 0.000005313 0.000000636 0.000001226 34 1 -0.000000976 -0.000000910 -0.000000472 35 1 -0.000000043 0.000003878 0.000001259 36 1 -0.000000109 0.000003524 0.000001140 37 1 -0.000000166 0.000000866 0.000000235 38 1 -0.000000996 -0.000001830 -0.000000803 39 1 -0.000003697 -0.000004797 -0.000002275 40 1 -0.000002880 -0.000002095 -0.000001241 41 1 -0.000001601 -0.000001498 -0.000000838 42 1 0.000000254 0.000001345 0.000000524 43 1 0.000002196 0.000003633 0.000001635 44 1 0.000003016 0.000001853 0.000001150 45 1 0.000002387 0.000000032 0.000000501 46 1 -0.000003850 0.000001506 -0.000000165 47 1 -0.000003814 0.000004026 0.000000711 48 1 -0.000003136 0.000003011 0.000000474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006278 RMS 0.000002238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000280 RMS 0.000000087 Search for a local minimum. Step number 265 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 265 DE= -1.82D-11 DEPred=-3.72D-11 R= 4.89D-01 Trust test= 4.89D-01 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-1.45710632D-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: 0.43449 0.56551 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002298 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 -0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 -0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 0.00000 0.00000 -0.00000 0.00000 2.56298 R4 2.53867 -0.00000 -0.00000 0.00000 -0.00000 2.53867 R5 2.65389 -0.00000 -0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 0.00000 0.00000 -0.00000 0.00000 1.83695 R7 2.54841 0.00000 -0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 0.00000 0.00000 -0.00000 0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 -0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 -0.00000 0.00000 0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 0.00000 -0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 -0.00000 -0.00000 0.00000 -0.00000 2.19069 R16 2.03591 -0.00000 -0.00000 0.00000 -0.00000 2.03591 R17 2.03574 0.00000 0.00000 -0.00000 0.00000 2.03574 R18 2.92489 -0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05306 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 0.00000 0.00000 -0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 -0.00000 -0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 -0.00000 -0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 -0.00000 -0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 -0.00000 0.00000 -0.00000 0.00000 2.05699 R29 2.58387 -0.00000 -0.00000 0.00000 -0.00000 2.58387 R30 2.03352 -0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 0.00000 -0.00000 0.00000 -0.00000 2.77055 R32 2.69709 0.00000 0.00000 -0.00000 0.00000 2.69709 R33 2.64321 -0.00000 -0.00000 0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 -0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 0.00000 0.00000 -0.00000 0.00000 2.60992 R36 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 -0.00000 -0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 0.00000 0.00000 -0.00000 0.00000 2.04123 R39 2.64060 -0.00000 0.00000 -0.00000 0.00000 2.64060 R40 2.61231 0.00000 0.00000 -0.00000 0.00000 2.61231 R41 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 0.00000 0.00000 -0.00000 0.00000 2.62865 R44 2.62655 0.00000 -0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 -0.00000 -0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 -0.00000 -0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 -0.00000 -0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 -0.00000 -0.00000 0.00000 -0.00000 2.04019 R50 2.60844 0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 -0.00000 -0.00000 0.00000 -0.00000 2.04062 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85595 0.00000 0.00000 0.00000 0.00000 1.85595 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12652 0.00000 0.00000 0.00000 0.00000 2.12652 A5 2.23828 -0.00000 -0.00000 -0.00000 -0.00000 2.23828 A6 1.78433 -0.00000 -0.00000 -0.00000 -0.00000 1.78433 A7 1.78512 0.00000 0.00000 -0.00000 -0.00000 1.78512 A8 1.95843 -0.00000 -0.00000 0.00000 -0.00000 1.95843 A9 2.01205 0.00000 0.00000 -0.00000 0.00000 2.01205 A10 2.12104 -0.00000 0.00000 0.00000 0.00000 2.12104 A11 2.15007 -0.00000 -0.00000 -0.00000 -0.00000 2.15007 A12 1.92748 -0.00000 -0.00000 -0.00000 -0.00000 1.92748 A13 2.13866 -0.00000 -0.00000 -0.00000 -0.00000 2.13866 A14 2.21698 0.00000 0.00000 0.00000 0.00000 2.21698 A15 1.97194 0.00000 0.00000 0.00000 0.00000 1.97194 A16 1.87898 -0.00000 -0.00000 0.00000 -0.00000 1.87898 A17 1.88470 -0.00000 0.00000 0.00000 0.00000 1.88470 A18 1.93174 -0.00000 -0.00000 -0.00000 -0.00000 1.93174 A19 1.89592 -0.00000 0.00000 0.00000 0.00000 1.89592 A20 1.89888 0.00000 -0.00000 -0.00000 -0.00000 1.89888 A21 1.91451 -0.00000 0.00000 0.00000 0.00000 1.91452 A22 1.92787 0.00000 -0.00000 0.00000 -0.00000 1.92787 A23 1.86674 0.00000 0.00000 0.00000 0.00000 1.86674 A24 1.90100 -0.00000 -0.00000 -0.00000 -0.00000 1.90099 A25 1.93940 0.00000 -0.00000 -0.00000 -0.00000 1.93940 A26 1.91438 0.00000 0.00000 -0.00000 0.00000 1.91438 A27 1.94144 0.00000 -0.00000 -0.00000 -0.00000 1.94144 A28 1.91691 -0.00000 -0.00000 0.00000 -0.00000 1.91691 A29 1.87947 -0.00000 -0.00000 -0.00000 -0.00000 1.87947 A30 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A31 1.91199 -0.00000 -0.00000 -0.00000 -0.00000 1.91199 A32 1.89700 -0.00000 -0.00000 -0.00000 -0.00000 1.89700 A33 1.91786 0.00000 0.00000 0.00000 0.00000 1.91786 A34 1.92685 0.00000 0.00000 0.00000 0.00000 1.92685 A35 1.92852 -0.00000 -0.00000 -0.00000 -0.00000 1.92851 A36 1.89886 -0.00000 -0.00000 -0.00000 -0.00000 1.89886 A37 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A38 1.89439 0.00000 -0.00000 -0.00000 -0.00000 1.89439 A39 1.98566 -0.00000 0.00000 -0.00000 0.00000 1.98566 A40 2.14989 -0.00000 -0.00000 -0.00000 -0.00000 2.14989 A41 2.14761 0.00000 0.00000 0.00000 0.00000 2.14761 A42 1.92937 0.00000 -0.00000 -0.00000 -0.00000 1.92937 A43 2.10588 -0.00000 0.00000 -0.00000 0.00000 2.10588 A44 2.24780 -0.00000 -0.00000 0.00000 -0.00000 2.24780 A45 1.98937 -0.00000 0.00000 -0.00000 0.00000 1.98937 A46 2.08545 0.00000 0.00000 0.00000 0.00000 2.08545 A47 2.20833 -0.00000 -0.00000 -0.00000 -0.00000 2.20833 A48 2.11579 -0.00000 -0.00000 -0.00000 -0.00000 2.11579 A49 2.09186 0.00000 -0.00000 0.00000 -0.00000 2.09186 A50 2.07553 -0.00000 0.00000 -0.00000 0.00000 2.07553 A51 2.10838 0.00000 -0.00000 -0.00000 -0.00000 2.10838 A52 2.09833 -0.00000 -0.00000 -0.00000 -0.00000 2.09833 A53 2.07639 0.00000 0.00000 0.00000 0.00000 2.07639 A54 2.09019 0.00000 -0.00000 0.00000 -0.00000 2.09019 A55 2.10031 -0.00000 0.00000 -0.00000 0.00000 2.10031 A56 2.09266 -0.00000 -0.00000 0.00000 -0.00000 2.09266 A57 2.09374 -0.00000 -0.00000 -0.00000 -0.00000 2.09374 A58 2.09549 0.00000 -0.00000 0.00000 -0.00000 2.09549 A59 2.09396 -0.00000 0.00000 0.00000 0.00000 2.09396 A60 2.09020 -0.00000 -0.00000 0.00000 -0.00000 2.09020 A61 2.09272 0.00000 -0.00000 0.00000 -0.00000 2.09272 A62 2.10026 0.00000 0.00000 -0.00000 0.00000 2.10026 A63 2.10810 0.00000 -0.00000 -0.00000 -0.00000 2.10810 A64 2.08179 -0.00000 -0.00000 -0.00000 -0.00000 2.08179 A65 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A66 2.10319 0.00000 0.00000 0.00000 0.00000 2.10319 A67 2.13501 -0.00000 -0.00000 0.00000 -0.00000 2.13501 A68 2.04497 -0.00000 0.00000 -0.00000 0.00000 2.04497 A69 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A70 2.09013 0.00000 0.00000 0.00000 0.00000 2.09013 A71 2.10361 -0.00000 -0.00000 -0.00000 -0.00000 2.10361 A72 2.06888 -0.00000 0.00000 0.00000 0.00000 2.06888 A73 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0.00000 0.00455 D116 3.14117 -0.00000 -0.00000 0.00000 0.00000 3.14117 D117 -0.00481 0.00000 0.00000 0.00000 0.00000 -0.00481 D118 3.13356 -0.00000 -0.00000 -0.00000 -0.00000 3.13356 D119 -3.14136 0.00000 0.00000 -0.00000 0.00000 -3.14136 D120 -0.00300 -0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D121 3.12212 -0.00000 -0.00000 -0.00000 -0.00000 3.12212 D122 0.00186 -0.00000 -0.00000 -0.00000 -0.00000 0.00185 D123 -0.01631 -0.00000 0.00000 -0.00000 0.00000 -0.01631 D124 -3.13658 0.00000 -0.00000 -0.00000 -0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.218165D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901839 8.101477 6.704205 2 9 0 -1.704627 11.027364 3.033240 3 9 0 2.317919 9.179434 -0.077772 4 8 0 1.178726 8.316912 4.486452 5 7 0 1.080398 11.284861 4.982750 6 7 0 2.362984 11.070286 5.339879 7 7 0 2.165385 13.019803 4.214700 8 7 0 -0.479053 7.325830 6.511563 9 7 0 3.573590 4.012763 12.031491 10 6 0 2.969505 12.137808 4.858369 11 6 0 0.983838 12.443669 4.310750 12 6 0 0.046622 10.313053 5.239230 13 6 0 0.063797 9.133625 4.237089 14 6 0 -1.256566 8.316975 4.394171 15 6 0 -1.258389 7.086945 3.485872 16 6 0 -1.425893 7.893483 5.822670 17 6 0 -2.170082 7.374660 8.070931 18 6 0 -0.876431 7.028214 7.795201 19 6 0 2.818877 4.523982 11.315286 20 6 0 0.069650 6.386336 8.713030 21 6 0 -0.206000 6.278567 10.080085 22 6 0 0.689033 5.667124 10.935958 23 6 0 1.889061 5.153212 10.434085 24 6 0 2.177868 5.258792 9.070995 25 6 0 1.273038 5.869956 8.223221 26 6 0 0.190195 9.631058 2.809688 27 6 0 1.219913 9.176781 1.992223 28 6 0 1.314256 9.633875 0.690919 29 6 0 0.417200 10.536728 0.151820 30 6 0 -0.612062 11.000280 0.959345 31 6 0 -0.703516 10.541398 2.257948 32 1 0 4.029055 12.287941 4.982893 33 1 0 0.047269 12.817214 3.931538 34 1 0 1.001545 7.861366 5.326695 35 1 0 -2.084781 8.971396 4.123438 36 1 0 -2.727154 7.231293 8.980375 37 1 0 -1.121346 6.686744 10.484311 38 1 0 0.469740 5.590290 11.990841 39 1 0 3.104888 4.860988 8.684488 40 1 0 1.490034 5.946629 7.168359 41 1 0 1.939321 8.473079 2.378996 42 1 0 0.526703 10.868992 -0.869548 43 1 0 -1.338844 11.711816 0.596612 44 1 0 -0.907936 10.830802 5.206119 45 1 0 0.197116 9.919354 6.241629 46 1 0 -0.406010 6.452283 3.720478 47 1 0 -2.172327 6.512836 3.626480 48 1 0 -1.194030 7.384739 2.440864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844597 0.000000 3 F 8.625722 5.410557 0.000000 4 O 4.649286 4.215698 4.782661 0.000000 5 N 5.381037 3.409291 5.619000 3.010765 0.000000 6 N 6.196255 4.676311 5.738318 3.116387 1.348558 7 N 7.487612 4.510284 5.761686 4.812955 2.185662 8 N 2.551202 5.225143 7.394474 2.798491 4.521404 9 N 9.328919 12.571107 13.225183 9.010476 10.429965 10 C 7.360147 5.139231 5.791548 4.236090 2.076466 11 C 6.299345 3.296331 5.629754 4.135091 1.343035 12 C 3.966188 2.905771 5.891892 2.415143 1.441834 13 C 3.993368 2.857066 4.868387 1.404375 2.493452 14 C 2.844226 3.065795 5.789564 2.437040 3.823111 15 C 3.753381 3.991354 5.465167 2.907492 5.033197 16 C 1.731700 4.204738 7.105280 2.957839 4.299815 17 C 1.712212 6.239970 9.476324 4.995082 5.949131 18 C 2.538591 6.273387 8.764436 4.102711 5.464257 19 C 8.172340 11.460731 12.317710 7.981816 9.425116 20 C 3.975781 7.546338 9.493909 4.777147 6.239563 21 C 4.689042 8.628730 10.861273 6.112368 7.259520 22 C 6.060377 9.844528 11.674410 6.989800 8.194683 23 C 6.749592 10.109043 11.264702 6.774061 8.244277 24 C 6.283787 9.208945 9.954445 5.600751 7.364217 25 C 4.971588 7.899446 8.997272 4.467653 6.313395 26 C 5.202649 2.364317 3.615052 2.348555 2.872233 27 C 6.351999 3.614043 2.343183 2.638607 3.661518 28 C 7.502220 4.067178 1.343407 4.019805 4.604374 29 C 7.738231 3.611850 2.346847 4.929152 4.933297 30 C 6.830048 2.344242 3.602206 4.779945 4.374151 31 C 5.527662 1.356269 4.054578 3.668433 3.340604 32 H 8.278085 6.185897 6.180706 4.913237 3.114602 33 H 6.214749 2.660760 5.870594 4.673419 2.126148 34 H 4.146275 4.754666 5.716503 0.972072 3.441633 35 H 2.843361 2.357976 6.089107 3.348225 4.013589 36 H 2.443089 7.129104 10.549789 6.052257 6.849078 37 H 4.411443 8.642897 11.384185 6.627375 7.500503 38 H 6.754415 10.701788 12.725924 8.015796 9.050657 39 H 7.106550 9.648432 9.800280 5.768623 7.685543 40 H 4.913996 7.288274 7.977646 3.592739 5.782855 41 H 6.502488 4.497862 2.584180 2.245943 3.927264 42 H 8.762179 4.498407 2.586498 5.968666 5.893124 43 H 7.264998 2.557231 4.498852 5.744074 5.027249 44 H 3.697179 2.322661 6.407235 3.345404 2.051715 45 H 3.622455 3.890768 6.706722 2.571386 2.056593 46 H 4.225119 4.805213 5.411456 2.564166 5.211195 47 H 3.539543 4.577296 6.402698 3.901769 5.932278 48 H 4.648269 3.725632 4.679556 3.268539 5.181231 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844684 6.685055 0.000000 9 N 9.800605 12.008831 7.607229 0.000000 10 C 1.318834 1.356036 6.146603 10.855181 0.000000 11 C 2.201665 1.318032 5.759853 11.721639 2.082381 12 C 2.439070 3.586825 3.289175 9.913020 3.466702 13 C 3.202040 4.418094 2.955680 9.964667 4.225428 14 C 4.645021 5.818810 2.463787 10.009261 5.716110 15 C 5.693741 6.888558 3.133566 10.287187 6.728302 16 C 4.967972 6.462352 1.301272 8.865905 6.185765 17 C 6.454841 8.095334 2.300780 7.744556 7.708662 18 C 5.732430 7.613919 1.376304 6.844106 7.037340 19 C 8.875101 11.091634 6.465482 1.159261 9.984228 20 C 6.211031 8.284320 2.455643 5.378069 7.506463 21 C 7.213168 9.245024 3.729030 4.819456 8.466454 22 C 7.956906 10.070591 4.867340 3.501110 9.165554 23 C 7.822230 10.031966 5.070938 2.586497 9.002252 24 C 6.908614 9.155165 4.228778 3.502166 8.105168 25 C 6.045251 8.245291 2.849414 4.821269 7.313425 26 C 3.632389 4.166417 4.412012 11.316106 4.266785 27 C 4.012327 4.538959 5.170777 11.532293 4.477002 28 C 4.977543 4.960440 6.513288 12.857296 5.135871 29 C 5.566571 5.072357 7.180492 13.915872 5.588320 30 C 5.295742 4.731810 6.659309 13.745454 5.415162 31 C 4.379662 4.266376 5.336994 12.507552 4.775123 32 H 2.094259 2.144530 6.876221 10.879741 1.077355 33 H 3.224549 2.146541 6.090061 12.472471 3.140075 34 H 3.485808 5.403752 1.970503 8.147482 4.730767 35 H 5.066328 5.870421 3.315025 10.915242 6.009334 36 H 7.341701 8.952957 3.340348 7.705038 8.574190 37 H 7.604024 9.498330 4.074764 5.620174 8.837442 38 H 8.823266 10.887665 5.825358 3.481972 9.999548 39 H 7.091700 9.350290 4.862271 3.484480 8.222507 40 H 5.509740 7.694803 2.492163 5.633037 6.771675 41 H 3.961288 4.908525 4.923700 10.758063 4.542996 42 H 6.478381 5.758545 8.249020 14.924081 6.355014 43 H 6.050924 5.203943 7.413687 14.634339 6.075024 44 H 3.282401 3.901273 3.764699 10.637455 4.106548 45 H 2.613193 4.194676 2.693778 8.933695 3.810654 46 H 5.622787 7.070266 2.925504 9.532125 6.709254 47 H 6.653956 7.842345 3.442650 10.483804 7.719863 48 H 5.885566 6.796036 4.133431 11.228559 6.765428 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436319 1.547783 0.000000 14 C 4.696378 2.529180 1.560433 0.000000 15 C 5.865364 3.896806 2.549785 1.529047 0.000000 16 C 5.366273 2.891889 2.504235 1.499542 2.477738 17 C 7.055567 4.643970 4.773103 3.903977 4.683666 18 C 6.702921 4.263236 4.239923 3.656831 4.326622 19 C 10.730905 8.838394 8.884827 8.882447 9.191986 20 C 7.543679 5.242797 5.251826 4.913121 5.438541 21 C 8.526982 6.306724 6.508821 6.130939 6.726414 22 C 9.481658 7.379028 7.568513 7.321342 7.830206 23 C 9.563755 7.550169 7.588019 7.508990 7.869144 24 C 8.701039 6.691052 6.546012 6.559002 6.807613 25 C 7.655375 5.490848 5.291790 5.200810 5.507418 26 C 3.285397 2.527529 1.516868 2.516051 3.004685 27 C 4.012961 3.634663 2.525448 3.555497 3.569366 28 C 4.594267 4.770253 3.793312 4.696533 4.573523 29 C 4.610228 5.105791 4.333937 5.072113 5.081781 30 C 3.982736 4.384468 3.832074 4.406080 4.702688 31 C 3.267996 3.082676 2.547075 3.133268 3.707954 32 H 3.122399 4.452602 5.121445 6.637240 7.566274 33 H 1.077265 2.825045 3.696277 4.708096 5.894010 34 H 4.693608 2.632546 1.919702 2.485205 3.015900 35 H 4.637692 2.754617 2.157689 1.089726 2.154199 36 H 7.921219 5.584554 5.822975 4.937064 5.689259 37 H 8.699819 6.482681 6.813192 6.306010 7.011212 38 H 10.306158 8.250320 8.534675 8.253747 8.806867 39 H 9.006968 7.137773 6.876265 7.026589 7.142736 40 H 7.115735 4.987047 4.558886 4.567107 4.734433 41 H 4.517765 3.892139 2.721474 3.781400 3.656759 42 H 5.433605 6.152780 5.413272 6.115519 6.038221 43 H 4.441316 5.042812 4.676275 5.094425 5.453781 44 H 2.642316 1.086435 2.182589 2.664607 4.135037 45 H 3.274048 1.087406 2.157157 2.844980 4.211322 46 H 6.178738 4.173372 2.770777 2.157402 1.088295 47 H 6.753102 4.686827 3.498804 2.163998 1.088418 48 H 5.816558 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598630 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713987 3.015914 2.496426 3.708662 1.398727 22 C 5.964503 4.393016 3.763987 2.446815 2.417087 23 C 6.305803 5.195764 4.257615 1.427237 2.791573 24 C 5.520897 4.937782 3.753298 2.446974 2.417452 25 C 4.140233 3.760638 2.478907 3.709735 1.398107 26 C 3.835226 6.192165 5.724319 10.263401 6.737373 27 C 4.829022 7.189602 6.533418 10.541571 7.367423 28 C 6.072252 8.468130 7.877779 11.884951 8.743558 29 C 6.522443 8.910949 8.509079 12.905198 9.520549 30 C 5.828073 8.133093 7.910508 12.686974 9.048362 31 C 4.498947 6.780104 6.559995 11.430307 7.715595 32 H 7.054994 8.491502 7.722539 10.091719 8.026192 33 H 5.476286 7.188366 7.020942 11.444616 8.013698 34 H 2.477796 4.222194 3.211613 7.092535 3.809384 35 H 2.117408 4.259054 4.326420 9.774867 5.691086 36 H 3.478919 1.076091 2.207046 6.598470 2.933860 37 H 4.824922 2.719831 2.721746 4.570931 2.155494 38 H 6.851603 5.051567 4.634997 2.666802 3.396735 39 H 6.157435 5.875398 4.619373 2.667672 3.397083 40 H 3.755495 4.031172 2.676362 4.581131 2.144025 41 H 4.849688 7.105760 6.273067 9.809498 6.926048 42 H 7.579713 9.970715 9.581139 13.927792 10.589093 43 H 6.472938 8.681435 8.600560 13.558819 9.809222 44 H 3.045695 4.663162 4.600437 9.538713 5.745205 45 H 2.629418 3.927523 3.453228 7.856569 4.313501 46 H 2.745256 4.784262 4.142024 8.473450 5.015593 47 H 2.699371 4.527239 4.395816 9.380053 5.560167 48 H 3.427709 5.714055 5.375584 10.150996 6.475628 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397344 0.000000 25 C 2.408830 2.782291 2.404397 1.382375 0.000000 26 C 8.015911 9.055267 9.003814 7.891230 6.680177 27 C 8.708982 9.622365 9.375600 8.147227 7.054306 28 C 10.085916 11.003946 10.739461 9.492778 8.420472 29 C 10.820848 11.835732 11.699298 10.512289 9.362624 30 C 10.278490 11.387195 11.411158 10.322173 9.090529 31 C 8.922168 10.050154 10.129324 9.089879 7.830301 32 H 8.945928 9.509466 9.230353 8.339568 7.699733 33 H 8.979013 10.029832 10.218230 9.385265 8.257448 34 H 5.153458 6.031268 5.848693 4.709236 3.525519 35 H 6.801675 8.063664 8.378198 7.512118 6.140203 36 H 2.910887 4.235712 5.266985 5.287552 4.292791 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398984 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290057 9.091655 8.712548 7.427744 6.432351 42 H 11.895516 12.901773 12.739634 11.533216 10.403163 43 H 10.988166 12.147125 12.256040 11.217127 9.955622 44 H 6.706050 7.876861 8.209132 7.450285 6.202382 45 H 5.305806 6.352965 6.569283 5.800821 4.634861 46 H 6.365122 7.340214 7.213006 6.060435 4.840764 47 H 6.750581 7.895003 8.042819 7.080930 5.780472 48 H 7.781871 8.869202 8.853064 7.736147 6.466578 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380328 32 H 5.149630 5.149243 5.730204 6.281043 6.275905 33 H 3.380912 4.288216 4.715986 4.429869 3.545406 34 H 3.182047 3.591198 4.972926 5.854771 5.615181 35 H 2.708617 3.937672 4.875912 4.948123 4.036924 36 H 7.235134 8.258239 9.529977 9.937617 9.111300 37 H 8.324000 9.154089 10.513243 11.133278 10.468570 38 H 10.034915 10.648851 12.031293 12.830917 12.334188 39 H 8.109394 8.183251 9.480715 10.594532 10.544404 40 H 5.853427 6.107309 7.455461 8.452916 8.277080 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896231 4.194359 5.172794 5.233393 4.260440 45 H 3.444035 4.433393 5.669205 6.124978 5.452128 46 H 3.360002 3.612946 4.718058 5.485954 5.324528 47 H 3.996494 4.612449 5.524007 5.913596 5.448412 48 H 2.664218 3.039705 3.796369 4.215545 3.950408 31 32 33 34 35 31 C 0.000000 32 H 5.733495 0.000000 33 H 2.922999 4.152120 0.000000 34 H 4.416674 5.373880 5.236176 0.000000 35 H 2.802294 7.008361 4.401452 3.493623 0.000000 36 H 7.761632 9.337875 8.024381 5.258285 5.199080 37 H 9.094284 9.389657 9.049153 5.699773 6.827046 38 H 10.982678 10.326596 10.833249 7.060556 8.936078 39 H 9.384637 8.349582 9.759155 4.970019 8.039359 40 H 7.073591 7.171829 7.730687 2.701215 5.585701 41 H 3.358152 5.069560 4.986157 3.153180 4.414158 42 H 3.376682 6.966415 5.203446 6.903963 5.945639 43 H 2.129215 6.955985 3.776897 6.532769 4.528226 44 H 2.969386 5.152374 2.546135 3.532451 2.452458 45 H 4.131318 4.677433 3.708984 2.391553 3.254598 46 H 4.352972 7.437634 6.384541 2.558644 3.053945 47 H 4.501066 8.581890 6.690654 3.844831 2.509811 48 H 3.199774 7.601573 5.768424 3.657285 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266490 0.000000 38 H 4.687849 2.450183 0.000000 39 H 6.302270 4.943056 4.290438 0.000000 40 H 4.766386 4.285162 4.942096 2.466783 0.000000 41 H 8.179010 8.846175 10.141878 7.359685 5.433489 42 H 10.992789 12.211363 13.901710 11.576819 9.474471 43 H 9.606767 11.093478 13.060341 11.493230 9.188459 44 H 5.523679 6.714022 8.682938 7.990024 5.784098 45 H 4.824703 5.494404 7.201983 6.325327 4.279370 46 H 5.801817 6.805595 8.361153 6.284904 3.967184 47 H 5.430304 6.940077 8.820099 7.494067 5.126244 48 H 6.718572 8.074003 9.858511 7.989546 5.623305 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653853 6.242865 4.712687 0.000000 45 H 4.477379 7.181871 6.118685 1.767529 0.000000 46 H 3.373984 6.437827 6.188005 4.650859 4.329036 47 H 4.722755 6.817266 6.074881 4.768520 4.904858 48 H 3.317559 5.104877 4.705936 4.427622 4.775497 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390043 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4043672159 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3645220691 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000037 0.000000 -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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 2686 2669. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1213 314. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000001 0.000004300 0.000001498 2 9 0.000002392 0.000003539 0.000001638 3 9 -0.000001754 -0.000001432 -0.000000800 4 8 -0.000000772 -0.000000957 -0.000000477 5 7 0.000003653 -0.000001094 0.000000386 6 7 0.000003528 -0.000002843 -0.000000331 7 7 0.000006001 -0.000002371 0.000000309 8 7 -0.000001185 0.000000901 0.000000063 9 7 -0.000003284 -0.000006287 -0.000002761 10 6 0.000004857 -0.000003450 -0.000000464 11 6 0.000005091 -0.000000624 0.000000692 12 6 0.000002449 0.000000484 0.000000584 13 6 0.000000287 0.000000721 0.000000312 14 6 -0.000000819 0.000002536 0.000000710 15 6 -0.000003010 0.000002790 0.000000422 16 6 -0.000000696 0.000002417 0.000000707 17 6 -0.000000421 0.000002930 0.000000940 18 6 -0.000001032 0.000001162 0.000000171 19 6 -0.000002790 -0.000005100 -0.000002154 20 6 -0.000001450 -0.000000465 -0.000000398 21 6 -0.000000983 -0.000000406 -0.000000279 22 6 -0.000001440 -0.000001898 -0.000000898 23 6 -0.000002416 -0.000003482 -0.000001606 24 6 -0.000002903 -0.000003549 -0.000001756 25 6 -0.000002446 -0.000002035 -0.000001174 26 6 0.000000234 0.000000908 0.000000388 27 6 -0.000000731 -0.000000390 -0.000000289 28 6 -0.000000771 -0.000000147 -0.000000225 29 6 0.000000287 0.000001228 0.000000493 30 6 0.000001385 0.000002476 0.000001085 31 6 0.000001348 0.000002300 0.000000991 32 1 0.000005118 -0.000005177 -0.000000842 33 1 0.000005349 0.000000802 0.000001213 34 1 -0.000001012 -0.000000931 -0.000000485 35 1 -0.000000017 0.000003807 0.000001293 36 1 -0.000000122 0.000003487 0.000001149 37 1 -0.000000178 0.000000800 0.000000237 38 1 -0.000001017 -0.000001861 -0.000000808 39 1 -0.000003650 -0.000004787 -0.000002289 40 1 -0.000002856 -0.000002082 -0.000001215 41 1 -0.000001557 -0.000001527 -0.000000786 42 1 0.000000268 0.000001331 0.000000520 43 1 0.000002191 0.000003631 0.000001631 44 1 0.000003187 0.000001842 0.000001192 45 1 0.000002378 -0.000000004 0.000000422 46 1 -0.000003816 0.000001502 -0.000000167 47 1 -0.000003774 0.000004049 0.000000708 48 1 -0.000003103 0.000002957 0.000000450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006287 RMS 0.000002235 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 0.000000021 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= -4.55D-13 DEPred=-4.22D-11 R= 1.08D-02 Trust test= 1.08D-02 RLast= 8.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-4.50965545D-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= 2.11052724D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000800 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 -0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65388 R6 1.83695 0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 -0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 -0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 -0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 -0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 -0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 0.00000 0.00000 0.00000 0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.379489D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901841 8.101477 6.704207 2 9 0 -1.704629 11.027365 3.033237 3 9 0 2.317916 9.179428 -0.077772 4 8 0 1.178725 8.316915 4.486453 5 7 0 1.080400 11.284862 4.982750 6 7 0 2.362983 11.070286 5.339889 7 7 0 2.165395 13.019797 4.214697 8 7 0 -0.479053 7.325833 6.511564 9 7 0 3.573592 4.012763 12.031489 10 6 0 2.969509 12.137804 4.858376 11 6 0 0.983847 12.443665 4.310742 12 6 0 0.046621 10.313057 5.239229 13 6 0 0.063795 9.133628 4.237090 14 6 0 -1.256567 8.316978 4.394172 15 6 0 -1.258391 7.086948 3.485874 16 6 0 -1.425893 7.893486 5.822671 17 6 0 -2.170082 7.374659 8.070932 18 6 0 -0.876432 7.028215 7.795202 19 6 0 2.818879 4.523982 11.315284 20 6 0 0.069650 6.386337 8.713030 21 6 0 -0.206004 6.278556 10.080083 22 6 0 0.689029 5.667112 10.935955 23 6 0 1.889063 5.153212 10.434084 24 6 0 2.177875 5.258805 9.070995 25 6 0 1.273044 5.869968 8.223222 26 6 0 0.190193 9.631059 2.809688 27 6 0 1.219911 9.176779 1.992224 28 6 0 1.314254 9.633871 0.690918 29 6 0 0.417198 10.536723 0.151818 30 6 0 -0.612064 11.000277 0.959342 31 6 0 -0.703518 10.541397 2.257946 32 1 0 4.029059 12.287936 4.982906 33 1 0 0.047281 12.817211 3.931522 34 1 0 1.001543 7.861369 5.326696 35 1 0 -2.084783 8.971399 4.123440 36 1 0 -2.727155 7.231291 8.980375 37 1 0 -1.121355 6.686722 10.484309 38 1 0 0.469732 5.590268 11.990837 39 1 0 3.104899 4.861010 8.684489 40 1 0 1.490044 5.946651 7.168362 41 1 0 1.939319 8.473078 2.378998 42 1 0 0.526700 10.868986 -0.869550 43 1 0 -1.338846 11.711812 0.596608 44 1 0 -0.907936 10.830809 5.206115 45 1 0 0.197112 9.919359 6.241629 46 1 0 -0.406012 6.452286 3.720479 47 1 0 -2.172328 6.512838 3.626483 48 1 0 -1.194033 7.384741 2.440866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844601 0.000000 3 F 8.625722 5.410557 0.000000 4 O 4.649286 4.215698 4.782661 0.000000 5 N 5.381041 3.409295 5.619002 3.010762 0.000000 6 N 6.196253 4.676318 5.738330 3.116388 1.348558 7 N 7.487617 4.510290 5.761683 4.812948 2.185662 8 N 2.551202 5.225145 7.394472 2.798490 4.521403 9 N 9.328920 12.571110 13.225179 9.010476 10.429965 10 C 7.360148 5.139239 5.791556 4.236087 2.076466 11 C 6.299353 3.296335 5.629746 4.135084 1.343035 12 C 3.966191 2.905772 5.891893 2.415143 1.441834 13 C 3.993370 2.857066 4.868387 1.404375 2.493452 14 C 2.844226 3.065795 5.789563 2.437040 3.823111 15 C 3.753380 3.991353 5.465165 2.907493 5.033197 16 C 1.731700 4.204740 7.105279 2.957838 4.299815 17 C 1.712212 6.239974 9.476323 4.995082 5.949134 18 C 2.538591 6.273390 8.764434 4.102711 5.464259 19 C 8.172340 11.460734 12.317706 7.981816 9.425116 20 C 3.975781 7.546341 9.493907 4.777147 6.239564 21 C 4.689042 8.628737 10.861274 6.112371 7.259528 22 C 6.060377 9.844535 11.674409 6.989802 8.194690 23 C 6.749592 10.109046 11.264699 6.774061 8.244277 24 C 6.283787 9.208944 9.954439 5.600747 7.364209 25 C 4.971589 7.899444 8.997266 4.467649 6.313386 26 C 5.202650 2.364317 3.615052 2.348555 2.872235 27 C 6.351999 3.614043 2.343183 2.638606 3.661519 28 C 7.502221 4.067178 1.343407 4.019804 4.604376 29 C 7.738232 3.611850 2.346847 4.929152 4.933300 30 C 6.830050 2.344242 3.602206 4.779945 4.374155 31 C 5.527664 1.356269 4.054578 3.668433 3.340608 32 H 8.278085 6.185905 6.180719 4.913235 3.114602 33 H 6.214760 2.660761 5.870579 4.673412 2.126148 34 H 4.146274 4.754666 5.716502 0.972072 3.441631 35 H 2.843361 2.357977 6.089107 3.348225 4.013590 36 H 2.443089 7.129109 10.549788 6.052257 6.849082 37 H 4.411443 8.642909 11.384188 6.627381 7.500519 38 H 6.754415 10.701797 12.725926 8.015800 9.050669 39 H 7.106551 9.648427 9.800271 5.768616 7.685529 40 H 4.913996 7.288268 7.977637 3.592730 5.782838 41 H 6.502487 4.497863 2.584180 2.245943 3.927263 42 H 8.762180 4.498407 2.586498 5.968666 5.893128 43 H 7.265001 2.557230 4.498852 5.744074 5.027254 44 H 3.697186 2.322660 6.407234 3.345404 2.051716 45 H 3.622455 3.890767 6.706724 2.571387 2.056592 46 H 4.225118 4.805212 5.411452 2.564166 5.211194 47 H 3.539540 4.577296 6.402696 3.901769 5.932278 48 H 4.648267 3.725630 4.679555 3.268540 5.181232 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844680 6.685053 0.000000 9 N 9.800598 12.008827 7.607229 0.000000 10 C 1.318834 1.356036 6.146599 10.855172 0.000000 11 C 2.201665 1.318032 5.759853 11.721640 2.082380 12 C 2.439069 3.586825 3.289176 9.913024 3.466702 13 C 3.202042 4.418092 2.955680 9.964667 4.225428 14 C 4.645022 5.818810 2.463787 10.009261 5.716110 15 C 5.693743 6.888556 3.133566 10.287187 6.728303 16 C 4.967969 6.462353 1.301272 8.865906 6.185763 17 C 6.454838 8.095338 2.300780 7.744557 7.708662 18 C 5.732426 7.613920 1.376304 6.844106 7.037337 19 C 8.875094 11.091630 6.465482 1.159261 9.984220 20 C 6.211026 8.284319 2.455643 5.378069 7.506459 21 C 7.213170 9.245033 3.729031 4.819456 8.466458 22 C 7.956907 10.070598 4.867341 3.501111 9.165556 23 C 7.822224 10.031963 5.070938 2.586497 9.002244 24 C 6.908599 9.155151 4.228778 3.502166 8.105152 25 C 6.045236 8.245279 2.849414 4.821269 7.313409 26 C 3.632397 4.166416 4.412011 11.316106 4.266790 27 C 4.012337 4.538955 5.170776 11.532291 4.477007 28 C 4.977555 4.960439 6.513287 12.857294 5.135879 29 C 5.566583 5.072360 7.180491 13.915871 5.588331 30 C 5.295753 4.731816 6.659310 13.745454 5.415173 31 C 4.379671 4.266381 5.336994 12.507553 4.775131 32 H 2.094259 2.144530 6.876216 10.879728 1.077355 33 H 3.224549 2.146541 6.090064 12.472475 3.140075 34 H 3.485806 5.403746 1.970502 8.147481 4.730762 35 H 5.066329 5.870423 3.315025 10.915242 6.009336 36 H 7.341698 8.952963 3.340348 7.705039 8.574190 37 H 7.604032 9.498348 4.074766 5.620174 8.837454 38 H 8.823271 10.887678 5.825359 3.481972 9.999556 39 H 7.091679 9.350269 4.862270 3.484480 8.222482 40 H 5.509717 7.694780 2.492162 5.633037 6.771650 41 H 3.961295 4.908519 4.923698 10.758059 4.542998 42 H 6.478394 5.758548 8.249020 14.924080 6.355026 43 H 6.050935 5.203951 7.413688 14.634340 6.075036 44 H 3.282400 3.901275 3.764704 10.637461 4.106548 45 H 2.613190 4.194676 2.693779 8.933699 3.810653 46 H 5.622788 7.070261 2.925504 9.532125 6.709253 47 H 6.653957 7.842344 3.442649 10.483802 7.719864 48 H 5.885570 6.796035 4.133431 11.228559 6.765430 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436316 1.547783 0.000000 14 C 4.696378 2.529180 1.560432 0.000000 15 C 5.865361 3.896806 2.549785 1.529047 0.000000 16 C 5.366275 2.891890 2.504235 1.499542 2.477738 17 C 7.055574 4.643975 4.773105 3.903977 4.683664 18 C 6.702925 4.263240 4.239924 3.656832 4.326621 19 C 10.730906 8.838397 8.884828 8.882448 9.191985 20 C 7.543681 5.242801 5.251827 4.913122 5.438540 21 C 8.526994 6.306734 6.508825 6.130941 6.726412 22 C 9.481669 7.379037 7.568517 7.321343 7.830204 23 C 9.563756 7.550173 7.588020 7.508990 7.869143 24 C 8.701031 6.691050 6.546009 6.559001 6.807614 25 C 7.655366 5.490844 5.291787 5.200809 5.507419 26 C 3.285393 2.527529 1.516868 2.516051 3.004684 27 C 4.012954 3.634663 2.525448 3.555497 3.569365 28 C 4.594261 4.770253 3.793312 4.696532 4.573521 29 C 4.610225 5.105791 4.333937 5.072113 5.081779 30 C 3.982736 4.384469 3.832074 4.406080 4.702686 31 C 3.267996 3.082677 2.547075 3.133268 3.707953 32 H 3.122398 4.452602 5.121447 6.637240 7.566275 33 H 1.077265 2.825045 3.696272 4.708095 5.894005 34 H 4.693604 2.632547 1.919702 2.485205 3.015901 35 H 4.637694 2.754617 2.157689 1.089726 2.154199 36 H 7.921228 5.584558 5.822976 4.937064 5.689257 37 H 8.699840 6.482696 6.813199 6.306012 7.011209 38 H 10.306174 8.250332 8.534681 8.253749 8.806864 39 H 9.006953 7.137766 6.876259 7.026587 7.142738 40 H 7.115717 4.987036 4.558878 4.567105 4.734436 41 H 4.517757 3.892140 2.721474 3.781400 3.656758 42 H 5.433602 6.152781 5.413272 6.115518 6.038219 43 H 4.441318 5.042813 4.676275 5.094425 5.453779 44 H 2.642317 1.086435 2.182589 2.664608 4.135039 45 H 3.274049 1.087406 2.157156 2.844978 4.211322 46 H 6.178733 4.173372 2.770776 2.157402 1.088295 47 H 6.753100 4.686827 3.498804 2.163998 1.088418 48 H 5.816555 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598630 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713988 3.015914 2.496426 3.708662 1.398727 22 C 5.964504 4.393016 3.763987 2.446815 2.417087 23 C 6.305803 5.195765 4.257615 1.427237 2.791573 24 C 5.520896 4.937783 3.753298 2.446974 2.417452 25 C 4.140233 3.760639 2.478907 3.709735 1.398107 26 C 3.835227 6.192166 5.724320 10.263401 6.737374 27 C 4.829022 7.189602 6.533417 10.541569 7.367422 28 C 6.072251 8.468130 7.877778 11.884949 8.743557 29 C 6.522443 8.910950 8.509079 12.905197 9.520549 30 C 5.828074 8.133095 7.910509 12.686974 9.048362 31 C 4.498947 6.780107 6.559996 11.430308 7.715597 32 H 7.054991 8.491499 7.722533 10.091707 8.026184 33 H 5.476290 7.188378 7.020950 11.444621 8.013704 34 H 2.477795 4.222194 3.211612 7.092535 3.809383 35 H 2.117408 4.259054 4.326420 9.774868 5.691086 36 H 3.478919 1.076091 2.207046 6.598471 2.933861 37 H 4.824924 2.719830 2.721746 4.570931 2.155494 38 H 6.851604 5.051567 4.634997 2.666802 3.396735 39 H 6.157434 5.875399 4.619373 2.667673 3.397083 40 H 3.755494 4.031174 2.676362 4.581131 2.144025 41 H 4.849687 7.105759 6.273065 9.809496 6.926046 42 H 7.579713 9.970716 9.581139 13.927791 10.589093 43 H 6.472938 8.681438 8.600562 13.558821 9.809224 44 H 3.045700 4.663171 4.600444 9.538719 5.745212 45 H 2.629417 3.927526 3.453230 7.856573 4.313504 46 H 2.745255 4.784261 4.142023 8.473449 5.015593 47 H 2.699370 4.527236 4.395814 9.380052 5.560165 48 H 3.427709 5.714054 5.375583 10.150995 6.475627 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782291 2.404397 1.382375 0.000000 26 C 8.015915 9.055271 9.003815 7.891226 6.680174 27 C 8.708984 9.622366 9.375599 8.147222 7.054301 28 C 10.085918 11.003947 10.739459 9.492773 8.420467 29 C 10.820851 11.835735 11.699297 10.512285 9.362619 30 C 10.278495 11.387199 11.411158 10.322170 9.090526 31 C 8.922173 10.050158 10.129326 9.089876 7.830298 32 H 8.945929 9.509464 9.230342 8.339548 7.699713 33 H 8.979029 10.029847 10.218235 9.385261 8.257443 34 H 5.153461 6.031270 5.848693 4.709233 3.525514 35 H 6.801677 8.063665 8.378199 7.512117 6.140202 36 H 2.910887 4.235712 5.266986 5.287554 4.292792 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398984 3.862443 39 H 3.862538 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290058 9.091655 8.712545 7.427738 6.432345 42 H 11.895519 12.901775 12.739632 11.533211 10.403159 43 H 10.988172 12.147130 12.256042 11.217124 9.955619 44 H 6.706063 7.876873 8.209139 7.450286 6.202382 45 H 5.305816 6.352975 6.569287 5.800820 4.634858 46 H 6.365120 7.340211 7.213005 6.060436 4.840766 47 H 6.750576 7.894998 8.042817 7.080931 5.780474 48 H 7.781869 8.869200 8.853063 7.736148 6.466579 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380328 32 H 5.149637 5.149251 5.730217 6.281058 6.275919 33 H 3.380902 4.288203 4.715972 4.429857 3.545397 34 H 3.182047 3.591197 4.972925 5.854771 5.615181 35 H 2.708618 3.937672 4.875913 4.948124 4.036925 36 H 7.235135 8.258239 9.529977 9.937618 9.111303 37 H 8.324007 9.154094 10.513248 11.133285 10.468579 38 H 10.034920 10.648854 12.031297 12.830922 12.334195 39 H 8.109388 8.183243 9.480706 10.594524 10.544398 40 H 5.853419 6.107300 7.455452 8.452908 8.277072 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371301 2.159251 1.079847 44 H 2.896230 4.194358 5.172793 5.233391 4.260439 45 H 3.444036 4.433394 5.669206 6.124979 5.452128 46 H 3.360000 3.612943 4.718054 5.485950 5.324525 47 H 3.996494 4.612448 5.524006 5.913594 5.448410 48 H 2.664217 3.039705 3.796367 4.215542 3.950405 31 32 33 34 35 31 C 0.000000 32 H 5.733506 0.000000 33 H 2.922992 4.152120 0.000000 34 H 4.416674 5.373876 5.236172 0.000000 35 H 2.802295 7.008364 4.401454 3.493622 0.000000 36 H 7.761634 9.337872 8.024395 5.258284 5.199080 37 H 9.094293 9.389665 9.049178 5.699778 6.827049 38 H 10.982685 10.326600 10.833269 7.060559 8.936080 39 H 9.384631 8.349553 9.759142 4.970014 8.039357 40 H 7.073584 7.171801 7.730672 2.701206 5.585699 41 H 3.358152 5.069565 4.986144 3.153179 4.414159 42 H 3.376682 6.966432 5.203434 6.903963 5.945640 43 H 2.129215 6.956000 3.776892 6.532769 4.528226 44 H 2.969385 5.152374 2.546138 3.532452 2.452459 45 H 4.131319 4.677431 3.708987 2.391555 3.254596 46 H 4.352970 7.437633 6.384535 2.558644 3.053945 47 H 4.501065 8.581891 6.690652 3.844830 2.509811 48 H 3.199772 7.601577 5.768418 3.657287 2.478301 36 37 38 39 40 36 H 0.000000 37 H 2.266487 0.000000 38 H 4.687848 2.450183 0.000000 39 H 6.302272 4.943056 4.290438 0.000000 40 H 4.766388 4.285163 4.942096 2.466783 0.000000 41 H 8.179009 8.846178 10.141880 7.359676 5.433479 42 H 10.992790 12.211370 13.901714 11.576811 9.474463 43 H 9.606770 11.093488 13.060349 11.493224 9.188452 44 H 5.523688 6.714040 8.682954 7.990021 5.784092 45 H 4.824705 5.494419 7.201996 6.325322 4.279360 46 H 5.801815 6.805591 8.361149 6.284907 3.967189 47 H 5.430301 6.940069 8.820093 7.494071 5.126250 48 H 6.718570 8.074001 9.858509 7.989547 5.623307 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653852 6.242864 4.712686 0.000000 45 H 4.477380 7.181872 6.118686 1.767529 0.000000 46 H 3.373981 6.437823 6.188002 4.650860 4.329036 47 H 4.722754 6.817264 6.074880 4.768521 4.904857 48 H 3.317559 5.104874 4.705933 4.427622 4.775497 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390041 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4042225628 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3643774188 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000010 -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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1500. Iteration 1 A*A^-1 deviation from orthogonality is 3.72D-15 for 2941 2489. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3455. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2576 499. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000016 0.000004296 0.000001449 2 9 0.000002387 0.000003550 0.000001645 3 9 -0.000001777 -0.000001416 -0.000000786 4 8 -0.000000822 -0.000000925 -0.000000461 5 7 0.000003834 -0.000000914 0.000000323 6 7 0.000003657 -0.000002927 -0.000000397 7 7 0.000005797 -0.000002348 0.000000272 8 7 -0.000001179 0.000000850 0.000000161 9 7 -0.000003282 -0.000006279 -0.000002756 10 6 0.000004849 -0.000003646 -0.000000320 11 6 0.000004983 -0.000000474 0.000000686 12 6 0.000002399 0.000000432 0.000000575 13 6 0.000000401 0.000000629 0.000000296 14 6 -0.000000859 0.000002511 0.000000745 15 6 -0.000002992 0.000002791 0.000000416 16 6 -0.000000776 0.000002471 0.000000661 17 6 -0.000000335 0.000002914 0.000000911 18 6 -0.000001000 0.000001130 0.000000224 19 6 -0.000002693 -0.000005174 -0.000002058 20 6 -0.000001465 -0.000000451 -0.000000388 21 6 -0.000000967 -0.000000375 -0.000000393 22 6 -0.000001507 -0.000001842 -0.000000867 23 6 -0.000002470 -0.000003439 -0.000001690 24 6 -0.000002895 -0.000003564 -0.000001851 25 6 -0.000002522 -0.000002031 -0.000001121 26 6 0.000000279 0.000000897 0.000000358 27 6 -0.000000725 -0.000000378 -0.000000323 28 6 -0.000000717 -0.000000218 -0.000000154 29 6 0.000000290 0.000001244 0.000000471 30 6 0.000001375 0.000002508 0.000001027 31 6 0.000001306 0.000002295 0.000001054 32 1 0.000005158 -0.000005168 -0.000000848 33 1 0.000005379 0.000000764 0.000001245 34 1 -0.000001008 -0.000000918 -0.000000490 35 1 -0.000000019 0.000003819 0.000001287 36 1 -0.000000128 0.000003492 0.000001158 37 1 -0.000000159 0.000000819 0.000000246 38 1 -0.000000994 -0.000001849 -0.000000782 39 1 -0.000003657 -0.000004812 -0.000002275 40 1 -0.000002858 -0.000002106 -0.000001215 41 1 -0.000001586 -0.000001506 -0.000000803 42 1 0.000000267 0.000001342 0.000000506 43 1 0.000002189 0.000003636 0.000001631 44 1 0.000003148 0.000001846 0.000001184 45 1 0.000002383 0.000000004 0.000000442 46 1 -0.000003818 0.000001503 -0.000000166 47 1 -0.000003779 0.000004049 0.000000710 48 1 -0.000003108 0.000002967 0.000000458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006279 RMS 0.000002236 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 0.000000040 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= -1.36D-12 DEPred=-1.38D-12 R= 9.89D-01 Trust test= 9.89D-01 RLast= 2.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-3.37082859D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052723D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002735 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 -0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 -0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65388 -0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 0.00000 0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 -0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 -0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 -0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 0.00000 0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 -0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 -0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 -0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 -0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 -0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 0.00000 0.00000 0.00000 0.00000 2.04123 R39 2.64060 0.00000 0.00000 0.00000 0.00000 2.64060 R40 2.61231 0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 -0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 -0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 -0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 -0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 -0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85595 0.00000 0.00000 0.00000 0.00000 1.85596 A3 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0.00000 0.00000 -0.00000 -0.00000 -0.00195 D104 3.13706 -0.00000 0.00000 -0.00000 -0.00000 3.13706 D105 0.02911 -0.00000 0.00000 -0.00000 -0.00000 0.02911 D106 -3.13400 -0.00000 0.00000 -0.00000 -0.00000 -3.13400 D107 -3.11849 0.00000 0.00000 0.00000 0.00000 -3.11849 D108 0.00158 -0.00000 0.00000 0.00000 0.00000 0.00158 D109 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D110 -0.00111 -0.00000 0.00000 -0.00000 -0.00000 -0.00111 D111 0.00276 -0.00000 0.00000 -0.00000 -0.00000 0.00276 D112 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D113 -3.13831 0.00000 0.00000 0.00000 0.00000 -3.13831 D114 -0.00169 0.00000 0.00000 0.00000 0.00000 -0.00169 D115 0.00455 -0.00000 0.00000 0.00000 0.00000 0.00455 D116 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D117 -0.00481 0.00000 0.00000 0.00000 0.00000 -0.00481 D118 3.13356 -0.00000 0.00000 -0.00000 -0.00000 3.13355 D119 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D120 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D121 3.12212 -0.00000 0.00000 -0.00000 -0.00000 3.12212 D122 0.00185 -0.00000 0.00000 -0.00000 -0.00000 0.00185 D123 -0.01631 -0.00000 0.00000 0.00000 0.00000 -0.01631 D124 -3.13658 0.00000 0.00000 -0.00000 -0.00000 -3.13658 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 0.000027 0.000004 NO Predicted change in Energy=-1.523056D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901839 8.101470 6.704199 2 9 0 -1.704624 11.027362 3.033246 3 9 0 2.317927 9.179448 -0.077771 4 8 0 1.178728 8.316902 4.486448 5 7 0 1.080395 11.284857 4.982751 6 7 0 2.362986 11.070279 5.339858 7 7 0 2.165364 13.019814 4.214712 8 7 0 -0.479053 7.325821 6.511558 9 7 0 3.573588 4.012772 12.031499 10 6 0 2.969496 12.137811 4.858355 11 6 0 0.983821 12.443675 4.310771 12 6 0 0.046625 10.313042 5.239232 13 6 0 0.063800 9.133618 4.237087 14 6 0 -1.256564 8.316968 4.394166 15 6 0 -1.258386 7.086940 3.485864 16 6 0 -1.425892 7.893475 5.822664 17 6 0 -2.170081 7.374657 8.070926 18 6 0 -0.876431 7.028210 7.795197 19 6 0 2.818875 4.523988 11.315292 20 6 0 0.069650 6.386335 8.713028 21 6 0 -0.205988 6.278598 10.080088 22 6 0 0.689044 5.667157 10.935963 23 6 0 1.889059 5.153216 10.434088 24 6 0 2.177853 5.258765 9.070992 25 6 0 1.273024 5.869927 8.223216 26 6 0 0.190198 9.631057 2.809689 27 6 0 1.219917 9.176784 1.992223 28 6 0 1.314262 9.633885 0.690921 29 6 0 0.417207 10.536740 0.151826 30 6 0 -0.612057 11.000289 0.959352 31 6 0 -0.703511 10.541399 2.257952 32 1 0 4.029048 12.287946 4.982865 33 1 0 0.047245 12.817222 3.931578 34 1 0 1.001547 7.861355 5.326690 35 1 0 -2.084778 8.971390 4.123433 36 1 0 -2.727153 7.231292 8.980371 37 1 0 -1.121322 6.686798 10.484316 38 1 0 0.469762 5.590347 11.990851 39 1 0 3.104863 4.860938 8.684483 40 1 0 1.490009 5.946576 7.168350 41 1 0 1.939325 8.473080 2.378993 42 1 0 0.526711 10.869011 -0.869540 43 1 0 -1.338838 11.711826 0.596622 44 1 0 -0.907936 10.830788 5.206126 45 1 0 0.197124 9.919341 6.241630 46 1 0 -0.406009 6.452276 3.720471 47 1 0 -2.172325 6.512831 3.626469 48 1 0 -1.194025 7.384736 2.440858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844590 0.000000 3 F 8.625723 5.410557 0.000000 4 O 4.649286 4.215697 4.782662 0.000000 5 N 5.381033 3.409282 5.618996 3.010771 0.000000 6 N 6.196260 4.676297 5.738291 3.116386 1.348558 7 N 7.487603 4.510271 5.761693 4.812969 2.185662 8 N 2.551202 5.225139 7.394477 2.798491 4.521404 9 N 9.328919 12.571099 13.225190 9.010476 10.429961 10 C 7.360147 5.139214 5.791528 4.236096 2.076466 11 C 6.299332 3.296323 5.629770 4.135106 1.343035 12 C 3.966184 2.905770 5.891891 2.415144 1.441834 13 C 3.993367 2.857066 4.868387 1.404375 2.493453 14 C 2.844226 3.065794 5.789566 2.437040 3.823110 15 C 3.753383 3.991355 5.465172 2.907491 5.033197 16 C 1.731700 4.204734 7.105283 2.957839 4.299814 17 C 1.712212 6.239962 9.476326 4.995081 5.949125 18 C 2.538590 6.273380 8.764439 4.102710 5.464253 19 C 8.172339 11.460724 12.317717 7.981816 9.425112 20 C 3.975781 7.546331 9.493913 4.777147 6.239559 21 C 4.689042 8.628711 10.861270 6.112360 7.259495 22 C 6.060376 9.844511 11.674408 6.989792 8.194660 23 C 6.749591 10.109036 11.264708 6.774061 8.244273 24 C 6.283786 9.208948 9.954459 5.600759 7.364232 25 C 4.971587 7.899450 8.997285 4.467664 6.313413 26 C 5.202647 2.364317 3.615052 2.348556 2.872229 27 C 6.351999 3.614043 2.343183 2.638608 3.661515 28 C 7.502220 4.067178 1.343407 4.019805 4.604368 29 C 7.738230 3.611850 2.346847 4.929152 4.933288 30 C 6.830045 2.344243 3.602206 4.779945 4.374141 31 C 5.527658 1.356269 4.054578 3.668433 3.340595 32 H 8.278089 6.185878 6.180674 4.913241 3.114602 33 H 6.214727 2.660760 5.870628 4.673437 2.126148 34 H 4.146276 4.754666 5.716505 0.972072 3.441638 35 H 2.843360 2.357975 6.089107 3.348225 4.013586 36 H 2.443089 7.129096 10.549791 6.052256 6.849071 37 H 4.411443 8.642869 11.384175 6.627360 7.500462 38 H 6.754415 10.701765 12.725918 8.015784 9.050623 39 H 7.106550 9.648442 9.800301 5.768638 7.685573 40 H 4.913994 7.288288 7.977668 3.592762 5.782894 41 H 6.502489 4.497863 2.584180 2.245944 3.927264 42 H 8.762177 4.498407 2.586498 5.968667 5.893114 43 H 7.264994 2.557231 4.498852 5.744075 5.027238 44 H 3.697167 2.322663 6.407237 3.345403 2.051715 45 H 3.622457 3.890769 6.706719 2.571385 2.056594 46 H 4.225120 4.805215 5.411464 2.564166 5.211198 47 H 3.539546 4.577297 6.402703 3.901768 5.932278 48 H 4.648270 3.725635 4.679560 3.268536 5.181230 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844691 6.685058 0.000000 9 N 9.800614 12.008832 7.607229 0.000000 10 C 1.318834 1.356036 6.146610 10.855191 0.000000 11 C 2.201665 1.318032 5.759851 11.721632 2.082381 12 C 2.439070 3.586825 3.289170 9.913010 3.466703 13 C 3.202033 4.418099 2.955678 9.964663 4.225426 14 C 4.645019 5.818811 2.463787 10.009262 5.716109 15 C 5.693735 6.888562 3.133568 10.287193 6.728301 16 C 4.967976 6.462352 1.301272 8.865906 6.185768 17 C 6.454848 8.095324 2.300781 7.744556 7.708665 18 C 5.732438 7.613916 1.376304 6.844106 7.037345 19 C 8.875110 11.091635 6.465482 1.159261 9.984238 20 C 6.211039 8.284317 2.455643 5.378069 7.506470 21 C 7.213156 9.244996 3.729028 4.819456 8.466438 22 C 7.956897 10.070566 4.867338 3.501111 9.165541 23 C 7.822239 10.031966 5.070937 2.586498 9.002261 24 C 6.908642 9.155189 4.228780 3.502167 8.105201 25 C 6.045282 8.245318 2.849417 4.821269 7.313459 26 C 3.632371 4.166419 4.412011 11.316105 4.266773 27 C 4.012305 4.538966 5.170779 11.532296 4.476989 28 C 4.977516 4.960443 6.513290 12.857300 5.135850 29 C 5.566542 5.072352 7.180493 13.915873 5.588294 30 C 5.295716 4.731799 6.659309 13.745452 5.415137 31 C 4.379642 4.266368 5.336992 12.507548 4.775104 32 H 2.094259 2.144530 6.876232 10.879760 1.077355 33 H 3.224549 2.146542 6.090055 12.472456 3.140075 34 H 3.485812 5.403764 1.970504 8.147481 4.730776 35 H 5.066323 5.870416 3.315025 10.915241 6.009328 36 H 7.341708 8.952945 3.340348 7.705037 8.574191 37 H 7.603997 9.498281 4.074760 5.620175 8.837408 38 H 8.823245 10.887625 5.825356 3.481972 9.999522 39 H 7.091743 9.350335 4.862274 3.484480 8.222558 40 H 5.509792 7.694854 2.492167 5.633038 6.771732 41 H 3.961269 4.908539 4.923703 10.758068 4.542989 42 H 6.478351 5.758538 8.249022 14.924083 6.354985 43 H 6.050898 5.203926 7.413686 14.634335 6.074997 44 H 3.282403 3.901271 3.764689 10.637438 4.106548 45 H 2.613199 4.194675 2.693774 8.933681 3.810657 46 H 5.622784 7.070276 2.925506 9.532133 6.709257 47 H 6.653952 7.842347 3.442654 10.483813 7.719862 48 H 5.885555 6.796040 4.133432 11.228565 6.765421 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436327 1.547783 0.000000 14 C 4.696380 2.529180 1.560433 0.000000 15 C 5.865371 3.896805 2.549785 1.529047 0.000000 16 C 5.366270 2.891887 2.504235 1.499542 2.477739 17 C 7.055551 4.643962 4.773101 3.903977 4.683670 18 C 6.702911 4.263228 4.239920 3.656831 4.326626 19 C 10.730898 8.838383 8.884824 8.882448 9.191992 20 C 7.543669 5.242788 5.251823 4.913121 5.438545 21 C 8.526948 6.306699 6.508808 6.130936 6.726422 22 C 9.481628 7.379004 7.568502 7.321339 7.830214 23 C 9.563747 7.550159 7.588015 7.508990 7.869149 24 C 8.701054 6.691057 6.546017 6.559004 6.807615 25 C 7.655392 5.490855 5.291797 5.200812 5.507418 26 C 3.285407 2.527528 1.516868 2.516052 3.004687 27 C 4.012977 3.634662 2.525448 3.555499 3.569370 28 C 4.594281 4.770251 3.793312 4.696535 4.573528 29 C 4.610235 5.105789 4.333937 5.072115 5.081786 30 C 3.982737 4.384466 3.832074 4.406081 4.702692 31 C 3.267997 3.082674 2.547075 3.133268 3.707957 32 H 3.122398 4.452602 5.121441 6.637238 7.566270 33 H 1.077265 2.825044 3.696289 4.708098 5.894020 34 H 4.693619 2.632545 1.919702 2.485206 3.015901 35 H 4.637689 2.754618 2.157690 1.089726 2.154199 36 H 7.921201 5.584545 5.822972 4.937064 5.689263 37 H 8.699765 6.482642 6.813172 6.306003 7.011222 38 H 10.306114 8.250288 8.534660 8.253744 8.806877 39 H 9.007001 7.137788 6.876277 7.026593 7.142735 40 H 7.115776 4.987071 4.558904 4.567113 4.734428 41 H 4.517785 3.892139 2.721474 3.781402 3.656762 42 H 5.433611 6.152778 5.413272 6.115520 6.038226 43 H 4.441312 5.042810 4.676275 5.094425 5.453785 44 H 2.642311 1.086435 2.182589 2.664603 4.135035 45 H 3.274045 1.087406 2.157157 2.844983 4.211324 46 H 6.178749 4.173372 2.770777 2.157402 1.088295 47 H 6.753105 4.686827 3.498805 2.163998 1.088418 48 H 5.816566 4.236164 2.804844 2.165266 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716246 6.598629 5.684847 0.000000 20 C 3.586408 2.530903 1.466113 4.218809 0.000000 21 C 4.713985 3.015915 2.496426 3.708662 1.398726 22 C 5.964502 4.393017 3.763986 2.446815 2.417086 23 C 6.305803 5.195763 4.257615 1.427237 2.791573 24 C 5.520898 4.937780 3.753298 2.446975 2.417452 25 C 4.140235 3.760636 2.478907 3.709736 1.398107 26 C 3.835226 6.192163 5.724317 10.263399 6.737371 27 C 4.829024 7.189603 6.533419 10.541574 7.367425 28 C 6.072253 8.468131 7.877780 11.884955 8.743560 29 C 6.522444 8.910948 8.509078 12.905199 9.520549 30 C 5.828072 8.133089 7.910505 12.686972 9.048359 31 C 4.498945 6.780099 6.559991 11.430303 7.715591 32 H 7.054999 8.491510 7.722549 10.091738 8.026205 33 H 5.476278 7.188341 7.020925 11.444601 8.013681 34 H 2.477798 4.222195 3.211613 7.092535 3.809384 35 H 2.117408 4.259053 4.326419 9.774867 5.691085 36 H 3.478919 1.076091 2.207045 6.598468 2.933859 37 H 4.824918 2.719834 2.721745 4.570932 2.155494 38 H 6.851601 5.051569 4.634997 2.666802 3.396735 39 H 6.157437 5.875396 4.619373 2.667673 3.397083 40 H 3.755498 4.031169 2.676361 4.581132 2.144024 41 H 4.849691 7.105763 6.273070 9.809504 6.926052 42 H 7.579714 9.970714 9.581139 13.927794 10.589093 43 H 6.472936 8.681430 8.600556 13.558815 9.809218 44 H 3.045686 4.663146 4.600421 9.538697 5.745189 45 H 2.629420 3.927519 3.453220 7.856555 4.313490 46 H 2.745256 4.784266 4.142028 8.473457 5.015599 47 H 2.699372 4.527246 4.395822 9.380063 5.560175 48 H 3.427709 5.714058 5.375586 10.151001 6.475632 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015900 9.055258 9.003813 7.891237 6.680186 27 C 8.708976 9.622360 9.375603 8.147238 7.054318 28 C 10.085910 11.003941 10.739463 9.492789 8.420484 29 C 10.820839 11.835724 11.699299 10.512299 9.362634 30 C 10.278477 11.387183 11.411155 10.322180 9.090537 31 C 8.922153 10.050141 10.129320 9.089884 7.830307 32 H 8.945920 9.509461 9.230371 8.339610 7.699773 33 H 8.978971 10.029793 10.218214 9.385273 8.257457 34 H 5.153451 6.031261 5.848692 4.709243 3.525528 35 H 6.801671 8.063660 8.378198 7.512120 6.140206 36 H 2.910890 4.235713 5.266983 5.287548 4.292787 37 H 1.080678 2.126284 3.378875 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862539 3.399314 2.150517 1.080279 2.141602 40 H 3.385980 3.861934 3.384332 2.136881 1.079676 41 H 8.290054 9.091653 8.712553 7.427757 6.432364 42 H 11.895507 12.901765 12.739635 11.533226 10.403174 43 H 10.988151 12.147112 12.256036 11.217133 9.955629 44 H 6.706017 7.876831 8.209115 7.450283 6.202383 45 H 5.305778 6.352938 6.569269 5.800823 4.634868 46 H 6.365132 7.340224 7.213012 6.060437 4.840764 47 H 6.750597 7.895018 8.042827 7.080930 5.780471 48 H 7.781877 8.869208 8.853068 7.736149 6.466579 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711195 2.385750 1.380329 32 H 5.149614 5.149222 5.730173 6.281007 6.275872 33 H 3.380934 4.288246 4.716018 4.429898 3.545427 34 H 3.182047 3.591199 4.972927 5.854773 5.615182 35 H 2.708617 3.937672 4.875912 4.948123 4.036923 36 H 7.235131 8.258239 9.529977 9.937615 9.111296 37 H 8.323980 9.154075 10.513229 11.133260 10.468548 38 H 10.034900 10.648841 12.031284 12.830903 12.334171 39 H 8.109409 8.183269 9.480733 10.594549 10.544419 40 H 5.853446 6.107330 7.455482 8.452936 8.277098 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158441 43 H 3.400767 3.862819 3.371301 2.159251 1.079847 44 H 2.896233 4.194361 5.172796 5.233395 4.260442 45 H 3.444034 4.433391 5.669202 6.124976 5.452126 46 H 3.360005 3.612952 4.718065 5.485961 5.324533 47 H 3.996496 4.612452 5.524012 5.913600 5.448415 48 H 2.664220 3.039708 3.796373 4.215550 3.950413 31 32 33 34 35 31 C 0.000000 32 H 5.733471 0.000000 33 H 2.923016 4.152120 0.000000 34 H 4.416674 5.373889 5.236186 0.000000 35 H 2.802293 7.008355 4.401449 3.493624 0.000000 36 H 7.761626 9.337883 8.024351 5.258286 5.199079 37 H 9.094261 9.389629 9.049090 5.699760 6.827037 38 H 10.982659 10.326578 10.833195 7.060546 8.936072 39 H 9.384650 8.349643 9.759180 4.970032 8.039364 40 H 7.073608 7.171892 7.730720 2.701238 5.585707 41 H 3.358152 5.069546 4.986187 3.153182 4.414159 42 H 3.376682 6.966375 5.203474 6.903965 5.945639 43 H 2.129215 6.955950 3.776911 6.532769 4.528225 44 H 2.969388 5.152375 2.546127 3.532448 2.452456 45 H 4.131318 4.677438 3.708978 2.391551 3.254604 46 H 4.352976 7.437635 6.384555 2.558644 3.053945 47 H 4.501068 8.581887 6.690659 3.844832 2.509811 48 H 3.199778 7.601563 5.768440 3.657285 2.478300 36 37 38 39 40 36 H 0.000000 37 H 2.266499 0.000000 38 H 4.687852 2.450184 0.000000 39 H 6.302265 4.943057 4.290438 0.000000 40 H 4.766379 4.285162 4.942096 2.466784 0.000000 41 H 8.179013 8.846165 10.141872 7.359705 5.433511 42 H 10.992787 12.211346 13.901697 11.576837 9.474491 43 H 9.606761 11.093454 13.060321 11.493244 9.188476 44 H 5.523662 6.713976 8.682900 7.990033 5.784115 45 H 4.824697 5.494363 7.201948 6.325340 4.279395 46 H 5.801821 6.805606 8.361165 6.284902 3.967176 47 H 5.430312 6.940097 8.820119 7.494063 5.126233 48 H 6.718576 8.074009 9.858519 7.989546 5.623302 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653855 6.242867 4.712689 0.000000 45 H 4.477377 7.181868 6.118684 1.767529 0.000000 46 H 3.373989 6.437834 6.188010 4.650857 4.329036 47 H 4.722758 6.817271 6.074885 4.768516 4.904861 48 H 3.317559 5.104883 4.705941 4.427621 4.775498 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390044 0.0703934 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4046914823 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3648463317 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000039 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= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1655. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 1365 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1513. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 1304 830. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000025 0.000004386 0.000001531 2 9 0.000002403 0.000003514 0.000001611 3 9 -0.000001748 -0.000001443 -0.000000817 4 8 -0.000000616 -0.000001047 -0.000000480 5 7 0.000003540 -0.000000897 0.000000356 6 7 0.000003597 -0.000002871 -0.000000220 7 7 0.000005775 -0.000002279 0.000000317 8 7 -0.000001231 0.000000973 0.000000024 9 7 -0.000003231 -0.000006343 -0.000002701 10 6 0.000004878 -0.000003558 -0.000000491 11 6 0.000005091 -0.000000866 0.000000531 12 6 0.000002492 0.000000513 0.000000644 13 6 -0.000000003 0.000000809 0.000000302 14 6 -0.000000708 0.000002609 0.000000658 15 6 -0.000003090 0.000002776 0.000000401 16 6 -0.000000671 0.000002351 0.000000740 17 6 -0.000000369 0.000002904 0.000000918 18 6 -0.000000991 0.000001132 0.000000288 19 6 -0.000002955 -0.000004953 -0.000002348 20 6 -0.000001519 -0.000000435 -0.000000483 21 6 -0.000000935 -0.000000415 -0.000000262 22 6 -0.000001438 -0.000001915 -0.000000914 23 6 -0.000002350 -0.000003532 -0.000001574 24 6 -0.000002933 -0.000003525 -0.000001709 25 6 -0.000002396 -0.000002065 -0.000001121 26 6 0.000000385 0.000000807 0.000000344 27 6 -0.000000779 -0.000000424 -0.000000170 28 6 -0.000000780 -0.000000131 -0.000000260 29 6 0.000000335 0.000001194 0.000000474 30 6 0.000001297 0.000002511 0.000001193 31 6 0.000001307 0.000002366 0.000000939 32 1 0.000005174 -0.000005174 -0.000000822 33 1 0.000005485 0.000000886 0.000001263 34 1 -0.000001044 -0.000000912 -0.000000518 35 1 -0.000000001 0.000003772 0.000001307 36 1 -0.000000145 0.000003463 0.000001173 37 1 -0.000000186 0.000000769 0.000000251 38 1 -0.000001023 -0.000001866 -0.000000823 39 1 -0.000003668 -0.000004776 -0.000002287 40 1 -0.000002836 -0.000002089 -0.000001225 41 1 -0.000001578 -0.000001505 -0.000000773 42 1 0.000000278 0.000001335 0.000000496 43 1 0.000002187 0.000003634 0.000001630 44 1 0.000003246 0.000001849 0.000001215 45 1 0.000002385 -0.000000037 0.000000406 46 1 -0.000003781 0.000001502 -0.000000163 47 1 -0.000003745 0.000004077 0.000000714 48 1 -0.000003079 0.000002928 0.000000433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006343 RMS 0.000002236 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 0.000000042 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= -2.14D-11 DEPred=-1.52D-11 R= 1.40D+00 Trust test= 1.40D+00 RLast= 9.67D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-3.39139052D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11052726D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002453 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 0.00000 0.00000 3.27244 R2 3.23561 0.00000 0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 0.00000 -0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 0.00000 0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65389 R6 1.83695 -0.00000 0.00000 -0.00000 -0.00000 1.83695 R7 2.54841 0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 -0.00000 0.00000 -0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 -0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 -0.00000 0.00000 -0.00000 -0.00000 2.45905 R14 2.60084 0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 0.00000 0.00000 0.00000 0.00000 2.03591 R17 2.03574 -0.00000 0.00000 -0.00000 -0.00000 2.03574 R18 2.92489 0.00000 0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 -0.00000 0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 -0.00000 0.00000 -0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 -0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 0.00000 0.00000 0.00000 0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 -0.00000 0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 0.00000 0.00000 0.00000 0.00000 2.58387 R30 2.03352 0.00000 0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 -0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 -0.00000 0.00000 -0.00000 -0.00000 2.69709 R33 2.64321 0.00000 0.00000 0.00000 0.00000 2.64321 R34 2.64204 0.00000 0.00000 0.00000 0.00000 2.64204 R35 2.60992 -0.00000 0.00000 -0.00000 -0.00000 2.60992 R36 2.04219 -0.00000 0.00000 -0.00000 -0.00000 2.04219 R37 2.64295 -0.00000 0.00000 0.00000 0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 -0.00000 0.00000 -0.00000 -0.00000 2.61231 R41 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04029 0.00000 0.00000 -0.00000 -0.00000 2.04029 R43 2.62865 -0.00000 0.00000 -0.00000 -0.00000 2.62865 R44 2.62655 0.00000 0.00000 0.00000 0.00000 2.62655 R45 2.61249 0.00000 0.00000 0.00000 0.00000 2.61249 R46 2.03735 0.00000 0.00000 -0.00000 -0.00000 2.03735 R47 2.61198 -0.00000 0.00000 -0.00000 -0.00000 2.61198 R48 2.62281 0.00000 0.00000 0.00000 0.00000 2.62281 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60844 -0.00000 0.00000 -0.00000 -0.00000 2.60844 R51 2.04062 0.00000 0.00000 0.00000 0.00000 2.04062 A1 1.56190 -0.00000 0.00000 -0.00000 -0.00000 1.56190 A2 1.85596 -0.00000 0.00000 -0.00000 -0.00000 1.85595 A3 1.91577 -0.00000 0.00000 -0.00000 -0.00000 1.91577 A4 2.12652 -0.00000 0.00000 -0.00000 -0.00000 2.12652 A5 2.23828 0.00000 0.00000 0.00000 0.00000 2.23828 A6 1.78433 -0.00000 0.00000 0.00000 0.00000 1.78433 A7 1.78512 0.00000 0.00000 0.00000 0.00000 1.78512 A8 1.95843 0.00000 0.00000 0.00000 0.00000 1.95843 A9 2.01205 -0.00000 0.00000 -0.00000 -0.00000 2.01205 A10 2.12104 -0.00000 0.00000 -0.00000 -0.00000 2.12104 A11 2.15007 0.00000 0.00000 0.00000 0.00000 2.15007 A12 1.92748 0.00000 0.00000 0.00000 0.00000 1.92748 A13 2.13866 0.00000 0.00000 0.00000 0.00000 2.13866 A14 2.21698 -0.00000 0.00000 -0.00000 -0.00000 2.21698 A15 1.97194 -0.00000 0.00000 -0.00000 -0.00000 1.97194 A16 1.87898 0.00000 0.00000 0.00000 0.00000 1.87898 A17 1.88470 0.00000 0.00000 -0.00000 -0.00000 1.88470 A18 1.93174 0.00000 0.00000 0.00000 0.00000 1.93174 A19 1.89592 0.00000 0.00000 -0.00000 -0.00000 1.89592 A20 1.89888 -0.00000 0.00000 0.00000 0.00000 1.89888 A21 1.91452 -0.00000 0.00000 -0.00000 -0.00000 1.91452 A22 1.92787 -0.00000 0.00000 0.00000 0.00000 1.92787 A23 1.86674 -0.00000 0.00000 -0.00000 -0.00000 1.86674 A24 1.90099 0.00000 0.00000 0.00000 0.00000 1.90099 A25 1.93940 -0.00000 0.00000 0.00000 0.00000 1.93940 A26 1.91438 -0.00000 0.00000 -0.00000 -0.00000 1.91438 A27 1.94144 -0.00000 0.00000 0.00000 0.00000 1.94144 A28 1.91691 0.00000 0.00000 0.00000 0.00000 1.91691 A29 1.87947 0.00000 0.00000 0.00000 0.00000 1.87947 A30 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A31 1.91199 0.00000 0.00000 0.00000 0.00000 1.91199 A32 1.89700 0.00000 0.00000 0.00000 0.00000 1.89700 A33 1.91786 -0.00000 0.00000 -0.00000 -0.00000 1.91786 A34 1.92685 -0.00000 0.00000 -0.00000 -0.00000 1.92685 A35 1.92851 0.00000 0.00000 0.00000 0.00000 1.92851 A36 1.89886 0.00000 0.00000 0.00000 0.00000 1.89886 A37 1.89673 -0.00000 0.00000 -0.00000 -0.00000 1.89673 A38 1.89439 -0.00000 0.00000 0.00000 0.00000 1.89439 A39 1.98566 -0.00000 0.00000 -0.00000 -0.00000 1.98566 A40 2.14989 0.00000 0.00000 0.00000 0.00000 2.14989 A41 2.14761 -0.00000 0.00000 -0.00000 -0.00000 2.14761 A42 1.92937 -0.00000 0.00000 0.00000 0.00000 1.92937 A43 2.10589 0.00000 0.00000 -0.00000 -0.00000 2.10588 A44 2.24779 0.00000 0.00000 0.00000 0.00000 2.24780 A45 1.98937 -0.00000 0.00000 -0.00000 -0.00000 1.98937 A46 2.08545 -0.00000 0.00000 -0.00000 -0.00000 2.08545 A47 2.20833 0.00000 0.00000 0.00000 0.00000 2.20833 A48 2.11579 0.00000 0.00000 0.00000 0.00000 2.11579 A49 2.09186 -0.00000 0.00000 0.00000 0.00000 2.09186 A50 2.07553 -0.00000 0.00000 -0.00000 -0.00000 2.07553 A51 2.10838 -0.00000 0.00000 0.00000 0.00000 2.10838 A52 2.09833 0.00000 0.00000 0.00000 0.00000 2.09833 A53 2.07639 -0.00000 0.00000 -0.00000 -0.00000 2.07639 A54 2.09019 -0.00000 0.00000 0.00000 0.00000 2.09019 A55 2.10031 -0.00000 0.00000 -0.00000 -0.00000 2.10031 A56 2.09266 0.00000 0.00000 0.00000 0.00000 2.09266 A57 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A58 2.09549 -0.00000 0.00000 0.00000 0.00000 2.09549 A59 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09396 A60 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A61 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A62 2.10026 -0.00000 0.00000 -0.00000 -0.00000 2.10026 A63 2.10810 -0.00000 0.00000 0.00000 0.00000 2.10810 A64 2.08179 0.00000 0.00000 0.00000 0.00000 2.08179 A65 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A66 2.10319 -0.00000 0.00000 -0.00000 -0.00000 2.10319 A67 2.13501 0.00000 0.00000 0.00000 0.00000 2.13501 A68 2.04497 0.00000 0.00000 0.00000 0.00000 2.04497 A69 2.08945 -0.00000 0.00000 -0.00000 -0.00000 2.08945 A70 2.09013 -0.00000 0.00000 -0.00000 -0.00000 2.09013 A71 2.10361 0.00000 0.00000 0.00000 0.00000 2.10361 A72 2.06888 0.00000 0.00000 -0.00000 -0.00000 2.06888 A73 2.07449 0.00000 0.00000 0.00000 0.00000 2.07449 A74 2.13982 -0.00000 0.00000 0.00000 0.00000 2.13982 A75 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 A76 2.09924 -0.00000 0.00000 -0.00000 -0.00000 2.09924 A77 2.12099 0.00000 0.00000 0.00000 0.00000 2.12099 A78 2.07770 -0.00000 0.00000 -0.00000 -0.00000 2.07770 A79 2.12204 0.00000 0.00000 0.00000 0.00000 2.12204 A80 2.08344 0.00000 0.00000 0.00000 0.00000 2.08344 A81 2.07417 -0.00000 0.00000 -0.00000 -0.00000 2.07417 A82 2.05734 -0.00000 0.00000 -0.00000 -0.00000 2.05734 A83 2.15148 0.00000 0.00000 0.00000 0.00000 2.15148 A84 3.14103 -0.00000 0.00000 -0.00000 -0.00000 3.14103 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D2 3.13329 -0.00000 0.00000 -0.00001 -0.00001 3.13328 D3 0.00539 0.00000 0.00000 0.00000 0.00000 0.00539 D4 -3.11981 0.00000 0.00000 -0.00000 -0.00000 -3.11981 D5 1.23305 0.00000 0.00000 0.00001 0.00001 1.23306 D6 -0.86260 -0.00000 0.00000 0.00001 0.00001 -0.86259 D7 -2.94506 0.00000 0.00000 0.00001 0.00001 -2.94505 D8 0.00640 -0.00000 0.00000 0.00000 0.00000 0.00640 D9 3.07635 -0.00000 0.00000 -0.00000 -0.00000 3.07635 D10 -0.00823 -0.00000 0.00000 -0.00000 -0.00000 -0.00823 D11 -3.13780 0.00000 0.00000 0.00000 0.00000 -3.13780 D12 -3.07232 -0.00000 0.00000 0.00000 0.00000 -3.07232 D13 0.08129 0.00000 0.00000 0.00001 0.00001 0.08130 D14 -1.35646 -0.00000 0.00000 -0.00002 -0.00002 -1.35649 D15 2.78834 -0.00000 0.00000 -0.00002 -0.00002 2.78832 D16 0.74081 -0.00000 0.00000 -0.00002 -0.00002 0.74079 D17 1.69925 -0.00000 0.00000 -0.00002 -0.00002 1.69923 D18 -0.43913 -0.00000 0.00000 -0.00003 -0.00003 -0.43915 D19 -2.48666 -0.00000 0.00000 -0.00003 -0.00003 -2.48668 D20 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D21 3.13065 -0.00000 0.00000 -0.00000 -0.00000 3.13065 D22 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D23 -3.13520 0.00000 0.00000 0.00000 0.00000 -3.13520 D24 0.00600 0.00000 0.00000 0.00000 0.00000 0.00601 D25 3.13490 -0.00000 0.00000 -0.00000 -0.00000 3.13490 D26 -0.00604 0.00000 0.00000 0.00000 0.00000 -0.00604 D27 -3.13898 0.00000 0.00000 0.00001 0.00001 -3.13897 D28 0.01043 -0.00000 0.00000 -0.00000 -0.00000 0.01043 D29 -3.13912 -0.00000 0.00000 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D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12212 0.00000 0.00000 0.00000 0.00000 3.12212 D122 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D123 -0.01631 0.00000 0.00000 -0.00000 -0.00000 -0.01631 D124 -3.13658 -0.00000 0.00000 0.00000 0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.349729D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901838 8.101484 6.704209 2 9 0 -1.704630 11.027363 3.033236 3 9 0 2.317920 9.179429 -0.077770 4 8 0 1.178726 8.316917 4.486455 5 7 0 1.080397 11.284865 4.982749 6 7 0 2.362980 11.070291 5.339888 7 7 0 2.165389 13.019801 4.214695 8 7 0 -0.479053 7.325832 6.511564 9 7 0 3.573590 4.012755 12.031486 10 6 0 2.969504 12.137810 4.858374 11 6 0 0.983841 12.443667 4.310741 12 6 0 0.046620 10.313058 5.239229 13 6 0 0.063796 9.133629 4.237090 14 6 0 -1.256566 8.316977 4.394172 15 6 0 -1.258387 7.086945 3.485876 16 6 0 -1.425893 7.893487 5.822672 17 6 0 -2.170080 7.374665 8.070934 18 6 0 -0.876431 7.028217 7.795203 19 6 0 2.818878 4.523976 11.315282 20 6 0 0.069650 6.386336 8.713030 21 6 0 -0.206002 6.278560 10.080084 22 6 0 0.689031 5.667115 10.935956 23 6 0 1.889061 5.153208 10.434082 24 6 0 2.177870 5.258795 9.070993 25 6 0 1.273040 5.869961 8.223220 26 6 0 0.190194 9.631059 2.809688 27 6 0 1.219912 9.176780 1.992225 28 6 0 1.314256 9.633871 0.690920 29 6 0 0.417200 10.536723 0.151818 30 6 0 -0.612063 11.000276 0.959342 31 6 0 -0.703517 10.541396 2.257945 32 1 0 4.029054 12.287944 4.982903 33 1 0 0.047274 12.817212 3.931522 34 1 0 1.001543 7.861370 5.326697 35 1 0 -2.084782 8.971397 4.123439 36 1 0 -2.727152 7.231299 8.980378 37 1 0 -1.121349 6.686732 10.484312 38 1 0 0.469737 5.590275 11.990838 39 1 0 3.104892 4.860995 8.684485 40 1 0 1.490037 5.946639 7.168359 41 1 0 1.939321 8.473079 2.379000 42 1 0 0.526703 10.868985 -0.869550 43 1 0 -1.338846 11.711810 0.596606 44 1 0 -0.907938 10.830808 5.206115 45 1 0 0.197112 9.919361 6.241629 46 1 0 -0.406008 6.452285 3.720484 47 1 0 -2.172324 6.512835 3.626484 48 1 0 -1.194027 7.384737 2.440868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844597 0.000000 3 F 8.625722 5.410557 0.000000 4 O 4.649285 4.215698 4.782660 0.000000 5 N 5.381035 3.409294 5.619001 3.010763 0.000000 6 N 6.196249 4.676317 5.738328 3.116388 1.348558 7 N 7.487611 4.510288 5.761682 4.812949 2.185662 8 N 2.551202 5.225145 7.394472 2.798491 4.521405 9 N 9.328920 12.571111 13.225177 9.010476 10.429971 10 C 7.360142 5.139236 5.791554 4.236087 2.076466 11 C 6.299345 3.296333 5.629746 4.135085 1.343035 12 C 3.966186 2.905772 5.891893 2.415143 1.441834 13 C 3.993367 2.857066 4.868387 1.404376 2.493452 14 C 2.844227 3.065795 5.789563 2.437040 3.823111 15 C 3.753384 3.991354 5.465165 2.907492 5.033197 16 C 1.731700 4.204739 7.105279 2.957839 4.299814 17 C 1.712212 6.239972 9.476323 4.995081 5.949130 18 C 2.538591 6.273390 8.764434 4.102710 5.464259 19 C 8.172340 11.460736 12.317704 7.981816 9.425121 20 C 3.975781 7.546341 9.493906 4.777147 6.239566 21 C 4.689042 8.628736 10.861272 6.112369 7.259527 22 C 6.060377 9.844534 11.674407 6.989801 8.194690 23 C 6.749592 10.109047 11.264698 6.774061 8.244282 24 C 6.283787 9.208946 9.954438 5.600748 7.364217 25 C 4.971588 7.899446 8.997266 4.467651 6.313394 26 C 5.202648 2.364317 3.615052 2.348555 2.872234 27 C 6.351998 3.614043 2.343183 2.638606 3.661519 28 C 7.502220 4.067178 1.343407 4.019804 4.604375 29 C 7.738231 3.611850 2.346847 4.929151 4.933299 30 C 6.830049 2.344242 3.602206 4.779945 4.374154 31 C 5.527662 1.356269 4.054578 3.668433 3.340606 32 H 8.278080 6.185903 6.180717 4.913236 3.114602 33 H 6.214752 2.660760 5.870580 4.673413 2.126149 34 H 4.146273 4.754666 5.716502 0.972072 3.441633 35 H 2.843361 2.357977 6.089107 3.348225 4.013590 36 H 2.443089 7.129106 10.549787 6.052256 6.849077 37 H 4.411444 8.642906 11.384186 6.627378 7.500514 38 H 6.754416 10.701796 12.725923 8.015798 9.050667 39 H 7.106551 9.648431 9.800271 5.768619 7.685541 40 H 4.913996 7.288271 7.977638 3.592734 5.782850 41 H 6.502487 4.497862 2.584180 2.245942 3.927263 42 H 8.762179 4.498407 2.586498 5.968666 5.893126 43 H 7.264999 2.557230 4.498852 5.744074 5.027252 44 H 3.697179 2.322662 6.407235 3.345404 2.051715 45 H 3.622450 3.890768 6.706723 2.571387 2.056593 46 H 4.225121 4.805213 5.411454 2.564166 5.211194 47 H 3.539546 4.577297 6.402696 3.901769 5.932277 48 H 4.648271 3.725633 4.679554 3.268539 5.181232 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844683 6.685056 0.000000 9 N 9.800606 12.008836 7.607229 0.000000 10 C 1.318834 1.356036 6.146603 10.855182 0.000000 11 C 2.201665 1.318032 5.759855 11.721646 2.082381 12 C 2.439070 3.586825 3.289178 9.913027 3.466702 13 C 3.202042 4.418091 2.955680 9.964668 4.225428 14 C 4.645022 5.818809 2.463786 10.009260 5.716110 15 C 5.693743 6.888555 3.133563 10.287181 6.728302 16 C 4.967970 6.462352 1.301272 8.865905 6.185763 17 C 6.454836 8.095334 2.300780 7.744557 7.708659 18 C 5.732427 7.613921 1.376304 6.844106 7.037338 19 C 8.875101 11.091638 6.465481 1.159261 9.984229 20 C 6.211029 8.284323 2.455643 5.378069 7.506463 21 C 7.213170 9.245032 3.729031 4.819456 8.466458 22 C 7.956909 10.070599 4.867340 3.501111 9.165558 23 C 7.822230 10.031970 5.070937 2.586498 9.002252 24 C 6.908610 9.155162 4.228777 3.502167 8.105164 25 C 6.045247 8.245288 2.849413 4.821269 7.313420 26 C 3.632396 4.166415 4.412012 11.316106 4.266788 27 C 4.012335 4.538955 5.170776 11.532290 4.477006 28 C 4.977552 4.960438 6.513287 12.857293 5.135877 29 C 5.566581 5.072357 7.180491 13.915870 5.588327 30 C 5.295750 4.731812 6.659310 13.745455 5.415170 31 C 4.379670 4.266378 5.336995 12.507554 4.775129 32 H 2.094259 2.144530 6.876219 10.879739 1.077355 33 H 3.224549 2.146541 6.090065 12.472481 3.140075 34 H 3.485809 5.403749 1.970502 8.147482 4.730765 35 H 5.066329 5.870422 3.315025 10.915242 6.009336 36 H 7.341694 8.952957 3.340348 7.705040 8.574186 37 H 7.604028 9.498343 4.074766 5.620174 8.837450 38 H 8.823270 10.887677 5.825359 3.481972 9.999555 39 H 7.091694 9.350284 4.862270 3.484480 8.222499 40 H 5.509732 7.694794 2.492162 5.633037 6.771666 41 H 3.961294 4.908519 4.923697 10.758058 4.542997 42 H 6.478391 5.758545 8.249020 14.924079 6.355022 43 H 6.050932 5.203947 7.413688 14.634341 6.075032 44 H 3.282400 3.901275 3.764704 10.637463 4.106548 45 H 2.613190 4.194676 2.693781 8.933703 3.810653 46 H 5.622788 7.070261 2.925500 9.532117 6.709253 47 H 6.653957 7.842343 3.442647 10.483796 7.719864 48 H 5.885569 6.796035 4.133428 11.228553 6.765429 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436316 1.547783 0.000000 14 C 4.696377 2.529180 1.560432 0.000000 15 C 5.865361 3.896806 2.549785 1.529047 0.000000 16 C 5.366274 2.891889 2.504235 1.499542 2.477738 17 C 7.055569 4.643971 4.773103 3.903977 4.683666 18 C 6.702924 4.263239 4.239924 3.656831 4.326620 19 C 10.730912 8.838400 8.884828 8.882447 9.191980 20 C 7.543683 5.242802 5.251827 4.913121 5.438537 21 C 8.526992 6.306732 6.508824 6.130940 6.726410 22 C 9.481669 7.379036 7.568516 7.321342 7.830201 23 C 9.563761 7.550175 7.588020 7.508989 7.869139 24 C 8.701040 6.691055 6.546011 6.559000 6.807608 25 C 7.655374 5.490849 5.291789 5.200808 5.507414 26 C 3.285392 2.527529 1.516868 2.516051 3.004684 27 C 4.012954 3.634663 2.525448 3.555497 3.569365 28 C 4.594261 4.770253 3.793312 4.696532 4.573522 29 C 4.610223 5.105791 4.333937 5.072113 5.081781 30 C 3.982734 4.384469 3.832074 4.406080 4.702687 31 C 3.267994 3.082677 2.547075 3.133268 3.707954 32 H 3.122399 4.452602 5.121447 6.637240 7.566274 33 H 1.077265 2.825046 3.696272 4.708094 5.894006 34 H 4.693606 2.632548 1.919702 2.485204 3.015898 35 H 4.637693 2.754617 2.157689 1.089726 2.154199 36 H 7.921223 5.584554 5.822974 4.937064 5.689259 37 H 8.699834 6.482691 6.813197 6.306011 7.011209 38 H 10.306172 8.250329 8.534679 8.253748 8.806862 39 H 9.006965 7.137774 6.876262 7.026586 7.142730 40 H 7.115729 4.987044 4.558882 4.567104 4.734429 41 H 4.517757 3.892139 2.721473 3.781399 3.656758 42 H 5.433600 6.152781 5.413272 6.115518 6.038220 43 H 4.441315 5.042813 4.676275 5.094425 5.453781 44 H 2.642317 1.086435 2.182589 2.664608 4.135039 45 H 3.274049 1.087406 2.157156 2.844979 4.211321 46 H 6.178734 4.173371 2.770776 2.157402 1.088295 47 H 6.753100 4.686827 3.498804 2.163998 1.088418 48 H 5.816555 4.236165 2.804845 2.165267 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222944 1.367327 0.000000 19 C 7.716245 6.598631 5.684847 0.000000 20 C 3.586408 2.530904 1.466113 4.218809 0.000000 21 C 4.713988 3.015914 2.496426 3.708662 1.398727 22 C 5.964504 4.393017 3.763987 2.446815 2.417087 23 C 6.305803 5.195765 4.257615 1.427237 2.791573 24 C 5.520896 4.937782 3.753298 2.446975 2.417452 25 C 4.140232 3.760638 2.478907 3.709735 1.398107 26 C 3.835226 6.192165 5.724319 10.263401 6.737373 27 C 4.829021 7.189601 6.533416 10.541568 7.367422 28 C 6.072251 8.468130 7.877778 11.884948 8.743557 29 C 6.522443 8.910949 8.509079 12.905197 9.520549 30 C 5.828073 8.133094 7.910509 12.686975 9.048362 31 C 4.498947 6.780105 6.559996 11.430309 7.715597 32 H 7.054992 8.491496 7.722535 10.091717 8.026188 33 H 5.476288 7.188373 7.020949 11.444626 8.013706 34 H 2.477795 4.222193 3.211612 7.092535 3.809383 35 H 2.117408 4.259054 4.326420 9.774868 5.691087 36 H 3.478919 1.076091 2.207046 6.598471 2.933861 37 H 4.824924 2.719831 2.721746 4.570932 2.155494 38 H 6.851603 5.051567 4.634997 2.666802 3.396735 39 H 6.157434 5.875399 4.619373 2.667673 3.397083 40 H 3.755494 4.031173 2.676362 4.581131 2.144025 41 H 4.849687 7.105758 6.273065 9.809494 6.926045 42 H 7.579713 9.970715 9.581139 13.927790 10.589092 43 H 6.472938 8.681437 8.600562 13.558821 9.809224 44 H 3.045698 4.663165 4.600442 9.538721 5.745212 45 H 2.629417 3.927522 3.453230 7.856576 4.313506 46 H 2.745255 4.784261 4.142020 8.473442 5.015588 47 H 2.699370 4.527238 4.395813 9.380046 5.560162 48 H 3.427709 5.714055 5.375582 10.150990 6.475624 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398589 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782291 2.404397 1.382375 0.000000 26 C 8.015914 9.055270 9.003814 7.891228 6.680175 27 C 8.708982 9.622364 9.375598 8.147223 7.054302 28 C 10.085916 11.003946 10.739458 9.492773 8.420467 29 C 10.820850 11.835733 11.699297 10.512285 9.362620 30 C 10.278494 11.387198 11.411158 10.322171 9.090527 31 C 8.922172 10.050158 10.129326 9.089878 7.830299 32 H 8.945929 9.509467 9.230351 8.339562 7.699726 33 H 8.979027 10.029847 10.218239 9.385268 8.257449 34 H 5.153459 6.031269 5.848693 4.709234 3.525516 35 H 6.801677 8.063665 8.378199 7.512117 6.140202 36 H 2.910887 4.235712 5.266986 5.287554 4.292792 37 H 1.080678 2.126283 3.378874 3.862813 3.393044 38 H 2.140406 1.080172 2.151511 3.398985 3.862443 39 H 3.862538 3.399313 2.150517 1.080279 2.141602 40 H 3.385980 3.861933 3.384332 2.136881 1.079676 41 H 8.290056 9.091653 8.712544 7.427738 6.432345 42 H 11.895518 12.901773 12.739632 11.533211 10.403159 43 H 10.988171 12.147130 12.256042 11.217126 9.955621 44 H 6.706061 7.876871 8.209140 7.450289 6.202386 45 H 5.305815 6.352974 6.569290 5.800825 4.634864 46 H 6.365116 7.340207 7.212998 6.060428 4.840758 47 H 6.750575 7.894996 8.042812 7.080923 5.780467 48 H 7.781867 8.869197 8.853058 7.736141 6.466573 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389912 2.373261 2.711195 2.385749 1.380328 32 H 5.149636 5.149250 5.730214 6.281054 6.275915 33 H 3.380903 4.288204 4.715973 4.429857 3.545397 34 H 3.182046 3.591196 4.972925 5.854771 5.615181 35 H 2.708618 3.937672 4.875912 4.948124 4.036925 36 H 7.235134 8.258238 9.529976 9.937618 9.111302 37 H 8.324004 9.154091 10.513246 11.133283 10.468576 38 H 10.034918 10.648852 12.031294 12.830919 12.334193 39 H 8.109390 8.183245 9.480707 10.594526 10.544400 40 H 5.853422 6.107302 7.455454 8.452910 8.277075 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396153 2.140283 1.079621 2.158442 43 H 3.400767 3.862819 3.371302 2.159251 1.079847 44 H 2.896231 4.194359 5.172794 5.233392 4.260440 45 H 3.444036 4.433394 5.669205 6.124979 5.452128 46 H 3.360001 3.612944 4.718056 5.485952 5.324527 47 H 3.996494 4.612448 5.524006 5.913595 5.448412 48 H 2.664218 3.039704 3.796367 4.215544 3.950408 31 32 33 34 35 31 C 0.000000 32 H 5.733503 0.000000 33 H 2.922992 4.152119 0.000000 34 H 4.416674 5.373879 5.236173 0.000000 35 H 2.802295 7.008363 4.401453 3.493622 0.000000 36 H 7.761633 9.337868 8.024388 5.258283 5.199081 37 H 9.094291 9.389661 9.049172 5.699775 6.827049 38 H 10.982683 10.326600 10.833267 7.060557 8.936080 39 H 9.384634 8.349572 9.759153 4.970017 8.039357 40 H 7.073587 7.171818 7.730682 2.701211 5.585699 41 H 3.358152 5.069565 4.986146 3.153178 4.414158 42 H 3.376682 6.966427 5.203434 6.903962 5.945640 43 H 2.129215 6.955996 3.776890 6.532769 4.528226 44 H 2.969386 5.152374 2.546138 3.532453 2.452460 45 H 4.131319 4.677431 3.708987 2.391555 3.254597 46 H 4.352972 7.437633 6.384536 2.558640 3.053945 47 H 4.501066 8.581890 6.690652 3.844828 2.509811 48 H 3.199774 7.601576 5.768419 3.657283 2.478302 36 37 38 39 40 36 H 0.000000 37 H 2.266489 0.000000 38 H 4.687849 2.450183 0.000000 39 H 6.302272 4.943056 4.290438 0.000000 40 H 4.766387 4.285163 4.942096 2.466783 0.000000 41 H 8.179008 8.846175 10.141877 7.359677 5.433481 42 H 10.992789 12.211367 13.901712 11.576812 9.474465 43 H 9.606769 11.093486 13.060348 11.493226 9.188455 44 H 5.523682 6.714035 8.682951 7.990027 5.784098 45 H 4.824701 5.494414 7.201994 6.325330 4.279369 46 H 5.801816 6.805590 8.361145 6.284897 3.967179 47 H 5.430304 6.940071 8.820092 7.494061 5.126241 48 H 6.718572 8.074001 9.858506 7.989540 5.623300 41 42 43 44 45 41 H 0.000000 42 H 4.276556 0.000000 43 H 4.940919 2.517984 0.000000 44 H 4.653853 6.242865 4.712687 0.000000 45 H 4.477379 7.181872 6.118686 1.767529 0.000000 46 H 3.373982 6.437825 6.188005 4.650860 4.329034 47 H 4.722753 6.817266 6.074882 4.768521 4.904857 48 H 3.317557 5.104876 4.705936 4.427623 4.775497 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390042 0.0703934 0.0657191 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4043229891 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3644778410 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= -0.000042 -0.000000 0.000005 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1446. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3190 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1446. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2406 1383. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 0.000000077 0.000004221 0.000001436 2 9 0.000002358 0.000003571 0.000001687 3 9 -0.000001828 -0.000001391 -0.000000742 4 8 -0.000000867 -0.000000910 -0.000000451 5 7 0.000003775 -0.000000923 0.000000318 6 7 0.000003920 -0.000002964 -0.000000395 7 7 0.000005706 -0.000002435 0.000000269 8 7 -0.000001059 0.000000781 0.000000166 9 7 -0.000003188 -0.000006327 -0.000002677 10 6 0.000004758 -0.000003664 -0.000000296 11 6 0.000005170 -0.000000134 0.000000681 12 6 0.000002314 0.000000305 0.000000562 13 6 0.000000513 0.000000517 0.000000319 14 6 -0.000000872 0.000002482 0.000000784 15 6 -0.000002963 0.000002776 0.000000421 16 6 -0.000000934 0.000002581 0.000000577 17 6 -0.000000322 0.000002941 0.000000884 18 6 -0.000001120 0.000001111 0.000000329 19 6 -0.000003022 -0.000004980 -0.000002338 20 6 -0.000001451 -0.000000445 -0.000000374 21 6 -0.000000952 -0.000000387 -0.000000363 22 6 -0.000001308 -0.000001915 -0.000000910 23 6 -0.000002370 -0.000003499 -0.000001607 24 6 -0.000002899 -0.000003619 -0.000001640 25 6 -0.000002485 -0.000002055 -0.000001100 26 6 0.000000279 0.000000903 0.000000380 27 6 -0.000000648 -0.000000380 -0.000000455 28 6 -0.000000702 -0.000000226 -0.000000160 29 6 0.000000286 0.000001233 0.000000513 30 6 0.000001434 0.000002504 0.000000914 31 6 0.000001235 0.000002347 0.000001038 32 1 0.000005115 -0.000005181 -0.000000863 33 1 0.000005335 0.000000709 0.000001242 34 1 -0.000001004 -0.000000908 -0.000000469 35 1 -0.000000028 0.000003854 0.000001273 36 1 -0.000000104 0.000003508 0.000001133 37 1 -0.000000166 0.000000850 0.000000236 38 1 -0.000000998 -0.000001826 -0.000000824 39 1 -0.000003707 -0.000004797 -0.000002284 40 1 -0.000002875 -0.000002105 -0.000001243 41 1 -0.000001592 -0.000001511 -0.000000803 42 1 0.000000260 0.000001341 0.000000528 43 1 0.000002197 0.000003632 0.000001640 44 1 0.000003081 0.000001857 0.000001165 45 1 0.000002389 0.000000015 0.000000490 46 1 -0.000003829 0.000001504 -0.000000165 47 1 -0.000003796 0.000004046 0.000000712 48 1 -0.000003118 0.000002995 0.000000463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006327 RMS 0.000002237 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 0.000000071 Search for a local minimum. Step number 269 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 269 DE= -5.00D-12 DEPred=-1.35D-11 R= 3.71D-01 Trust test= 3.71D-01 RLast= 9.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-1.00902319D-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= 2.11052725D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004616 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 -0.00000 0.00000 -0.00000 -0.00000 3.27244 R2 3.23561 -0.00000 0.00000 0.00000 0.00000 3.23561 R3 2.56298 0.00000 0.00000 0.00000 0.00000 2.56298 R4 2.53867 -0.00000 0.00000 -0.00000 -0.00000 2.53867 R5 2.65389 -0.00000 0.00000 -0.00000 -0.00000 2.65388 R6 1.83695 0.00000 0.00000 0.00000 0.00000 1.83695 R7 2.54841 0.00000 0.00000 -0.00000 -0.00000 2.54841 R8 2.53797 0.00000 0.00000 0.00000 0.00000 2.53797 R9 2.72467 0.00000 0.00000 0.00000 0.00000 2.72467 R10 2.49224 -0.00000 0.00000 -0.00000 -0.00000 2.49224 R11 2.56254 0.00000 0.00000 0.00000 0.00000 2.56254 R12 2.49072 -0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 0.00000 0.00000 0.00000 0.00000 2.45905 R14 2.60084 0.00000 0.00000 -0.00000 -0.00000 2.60084 R15 2.19069 0.00000 0.00000 -0.00000 -0.00000 2.19069 R16 2.03591 -0.00000 0.00000 -0.00000 -0.00000 2.03591 R17 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R18 2.92489 0.00000 0.00000 0.00000 0.00000 2.92489 R19 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 R20 2.05490 0.00000 0.00000 0.00000 0.00000 2.05490 R21 2.94879 0.00000 0.00000 0.00000 0.00000 2.94879 R22 2.86647 0.00000 0.00000 0.00000 0.00000 2.86647 R23 2.88948 -0.00000 0.00000 -0.00000 -0.00000 2.88948 R24 2.83372 -0.00000 0.00000 -0.00000 -0.00000 2.83372 R25 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R26 2.05658 -0.00000 0.00000 -0.00000 -0.00000 2.05658 R27 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R28 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 R29 2.58387 -0.00000 0.00000 -0.00000 -0.00000 2.58387 R30 2.03352 -0.00000 0.00000 0.00000 0.00000 2.03352 R31 2.77055 0.00000 0.00000 -0.00000 -0.00000 2.77055 R32 2.69709 -0.00000 0.00000 0.00000 0.00000 2.69709 R33 2.64321 -0.00000 0.00000 -0.00000 -0.00000 2.64321 R34 2.64204 -0.00000 0.00000 -0.00000 -0.00000 2.64204 R35 2.60992 0.00000 0.00000 0.00000 0.00000 2.60992 R36 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R37 2.64295 -0.00000 0.00000 -0.00000 -0.00000 2.64295 R38 2.04123 -0.00000 0.00000 -0.00000 -0.00000 2.04123 R39 2.64060 -0.00000 0.00000 -0.00000 -0.00000 2.64060 R40 2.61231 0.00000 0.00000 0.00000 0.00000 2.61231 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04029 0.00000 0.00000 0.00000 0.00000 2.04029 R43 2.62865 0.00000 0.00000 0.00000 0.00000 2.62865 R44 2.62655 0.00000 0.00000 -0.00000 -0.00000 2.62655 R45 2.61249 -0.00000 0.00000 -0.00000 -0.00000 2.61249 R46 2.03735 -0.00000 0.00000 0.00000 0.00000 2.03735 R47 2.61198 -0.00000 0.00000 0.00000 0.00000 2.61198 R48 2.62281 -0.00000 0.00000 -0.00000 -0.00000 2.62281 R49 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R50 2.60844 0.00000 0.00000 0.00000 0.00000 2.60844 R51 2.04062 -0.00000 0.00000 -0.00000 -0.00000 2.04062 A1 1.56190 0.00000 0.00000 0.00000 0.00000 1.56190 A2 1.85595 0.00000 0.00000 0.00000 0.00000 1.85596 A3 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A4 2.12652 0.00000 0.00000 0.00000 0.00000 2.12652 A5 2.23828 -0.00000 0.00000 -0.00000 -0.00000 2.23828 A6 1.78433 -0.00000 0.00000 -0.00000 -0.00000 1.78433 A7 1.78512 0.00000 0.00000 0.00000 0.00000 1.78512 A8 1.95843 -0.00000 0.00000 -0.00000 -0.00000 1.95843 A9 2.01205 0.00000 0.00000 0.00000 0.00000 2.01205 A10 2.12104 -0.00000 0.00000 0.00000 0.00000 2.12104 A11 2.15007 -0.00000 0.00000 -0.00000 -0.00000 2.15007 A12 1.92748 -0.00000 0.00000 -0.00000 -0.00000 1.92748 A13 2.13866 -0.00000 0.00000 -0.00000 -0.00000 2.13865 A14 2.21698 0.00000 0.00000 0.00000 0.00000 2.21698 A15 1.97194 0.00000 0.00000 0.00000 0.00000 1.97194 A16 1.87898 -0.00000 0.00000 -0.00000 -0.00000 1.87898 A17 1.88470 -0.00000 0.00000 0.00000 0.00000 1.88471 A18 1.93174 -0.00000 0.00000 -0.00000 -0.00000 1.93174 A19 1.89592 -0.00000 0.00000 0.00000 0.00000 1.89592 A20 1.89888 0.00000 0.00000 -0.00000 -0.00000 1.89888 A21 1.91452 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-4.453562D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901837 8.101468 6.704193 2 9 0 -1.704620 11.027358 3.033252 3 9 0 2.317935 9.179463 -0.077770 4 8 0 1.178731 8.316893 4.486444 5 7 0 1.080390 11.284854 4.982751 6 7 0 2.362988 11.070276 5.339832 7 7 0 2.165338 13.019828 4.214722 8 7 0 -0.479053 7.325812 6.511554 9 7 0 3.573583 4.012777 12.031505 10 6 0 2.969485 12.137819 4.858337 11 6 0 0.983799 12.443682 4.310792 12 6 0 0.046628 10.313031 5.239235 13 6 0 0.063804 9.133610 4.237086 14 6 0 -1.256561 8.316960 4.394161 15 6 0 -1.258381 7.086933 3.485858 16 6 0 -1.425892 7.893466 5.822658 17 6 0 -2.170080 7.374658 8.070923 18 6 0 -0.876432 7.028207 7.795194 19 6 0 2.818871 4.523992 11.315296 20 6 0 0.069649 6.386333 8.713027 21 6 0 -0.205974 6.278630 10.080093 22 6 0 0.689057 5.667191 10.935970 23 6 0 1.889056 5.153217 10.434090 24 6 0 2.177836 5.258732 9.070989 25 6 0 1.273007 5.869893 8.223211 26 6 0 0.190203 9.631055 2.809690 27 6 0 1.219923 9.176787 1.992223 28 6 0 1.314270 9.633895 0.690924 29 6 0 0.417215 10.536754 0.151832 30 6 0 -0.612049 11.000297 0.959359 31 6 0 -0.703506 10.541401 2.257957 32 1 0 4.029039 12.287956 4.982830 33 1 0 0.047214 12.817231 3.931620 34 1 0 1.001550 7.861345 5.326686 35 1 0 -2.084775 8.971383 4.123427 36 1 0 -2.727152 7.231296 8.980369 37 1 0 -1.121296 6.686859 10.484323 38 1 0 0.469787 5.590409 11.990862 39 1 0 3.104833 4.860879 8.684477 40 1 0 1.489981 5.946516 7.168340 41 1 0 1.939331 8.473081 2.378990 42 1 0 0.526721 10.869029 -0.869531 43 1 0 -1.338830 11.711836 0.596632 44 1 0 -0.907936 10.830771 5.206136 45 1 0 0.197134 9.919327 6.241631 46 1 0 -0.406006 6.452268 3.720466 47 1 0 -2.172321 6.512825 3.626458 48 1 0 -1.194016 7.384731 2.440852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844582 0.000000 3 F 8.625724 5.410557 0.000000 4 O 4.649285 4.215697 4.782663 0.000000 5 N 5.381026 3.409271 5.618991 3.010778 0.000000 6 N 6.196264 4.676279 5.738259 3.116385 1.348558 7 N 7.487590 4.510253 5.761699 4.812986 2.185662 8 N 2.551202 5.225135 7.394481 2.798492 4.521406 9 N 9.328918 12.571091 13.225197 9.010475 10.429959 10 C 7.360145 5.139194 5.791506 4.236104 2.076466 11 C 6.299315 3.296312 5.629789 4.135123 1.343035 12 C 3.966177 2.905769 5.891889 2.415144 1.441835 13 C 3.993365 2.857066 4.868387 1.404375 2.493454 14 C 2.844226 3.065793 5.789568 2.437040 3.823110 15 C 3.753387 3.991358 5.465178 2.907489 5.033198 16 C 1.731700 4.204730 7.105286 2.957840 4.299814 17 C 1.712212 6.239952 9.476329 4.995081 5.949117 18 C 2.538590 6.273372 8.764442 4.102710 5.464250 19 C 8.172338 11.460716 12.317723 7.981815 9.425110 20 C 3.975780 7.546323 9.493918 4.777146 6.239556 21 C 4.689042 8.628692 10.861267 6.112350 7.259469 22 C 6.060376 9.844492 11.674406 6.989784 8.194638 23 C 6.749590 10.109028 11.264714 6.774060 8.244271 24 C 6.283784 9.208951 9.954474 5.600768 7.364253 25 C 4.971586 7.899455 8.997300 4.467675 6.313437 26 C 5.202644 2.364318 3.615052 2.348556 2.872225 27 C 6.351999 3.614044 2.343183 2.638609 3.661513 28 C 7.502220 4.067178 1.343407 4.019806 4.604362 29 C 7.738227 3.611850 2.346847 4.929153 4.933278 30 C 6.830041 2.344243 3.602206 4.779946 4.374129 31 C 5.527653 1.356269 4.054578 3.668434 3.340585 32 H 8.278092 6.185855 6.180637 4.913247 3.114602 33 H 6.214699 2.660757 5.870667 4.673457 2.126148 34 H 4.146277 4.754665 5.716507 0.972072 3.441645 35 H 2.843360 2.357973 6.089106 3.348224 4.013583 36 H 2.443090 7.129085 10.549793 6.052255 6.849062 37 H 4.411443 8.642838 11.384164 6.627343 7.500418 38 H 6.754416 10.701740 12.725912 8.015772 9.050588 39 H 7.106548 9.648453 9.800324 5.768655 7.685610 40 H 4.913991 7.288305 7.977692 3.592788 5.782941 41 H 6.502491 4.497863 2.584180 2.245946 3.927266 42 H 8.762175 4.498407 2.586498 5.968668 5.893103 43 H 7.264988 2.557231 4.498852 5.744075 5.027224 44 H 3.697149 2.322666 6.407240 3.345403 2.051714 45 H 3.622457 3.890770 6.706715 2.571383 2.056595 46 H 4.225123 4.805218 5.411473 2.564164 5.211201 47 H 3.539553 4.577297 6.402708 3.901767 5.932277 48 H 4.648273 3.725639 4.679564 3.268532 5.181228 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844702 6.685063 0.000000 9 N 9.800628 12.008839 7.607228 0.000000 10 C 1.318834 1.356036 6.146621 10.855209 0.000000 11 C 2.201666 1.318032 5.759851 11.721628 2.082381 12 C 2.439070 3.586825 3.289166 9.912999 3.466703 13 C 3.202026 4.418104 2.955677 9.964659 4.225424 14 C 4.645016 5.818811 2.463787 10.009261 5.716108 15 C 5.693730 6.888567 3.133568 10.287196 6.728299 16 C 4.967982 6.462351 1.301273 8.865905 6.185772 17 C 6.454855 8.095313 2.300781 7.744554 7.708667 18 C 5.732448 7.613913 1.376303 6.844105 7.037353 19 C 8.875125 11.091641 6.465481 1.159261 9.984256 20 C 6.211052 8.284318 2.455643 5.378068 7.506482 21 C 7.213148 9.244968 3.729026 4.819456 8.466425 22 C 7.956892 10.070543 4.867336 3.501110 9.165533 23 C 7.822254 10.031971 5.070937 2.586498 9.002277 24 C 6.908680 9.155223 4.228781 3.502166 8.105244 25 C 6.045322 8.245351 2.849419 4.821269 7.313502 26 C 3.632351 4.166420 4.412012 11.316103 4.266758 27 C 4.012280 4.538974 5.170782 11.532298 4.476973 28 C 4.977485 4.960445 6.513293 12.857303 5.135826 29 C 5.566509 5.072343 7.180495 13.915874 5.588262 30 C 5.295686 4.731784 6.659309 13.745449 5.415106 31 C 4.379617 4.266357 5.336991 12.507544 4.775080 32 H 2.094259 2.144529 6.876246 10.879790 1.077355 33 H 3.224549 2.146542 6.090049 12.472442 3.140075 34 H 3.485818 5.403778 1.970506 8.147479 4.730787 35 H 5.066319 5.870409 3.315025 10.915240 6.009322 36 H 7.341716 8.952930 3.340348 7.705034 8.574193 37 H 7.603970 9.498229 4.074755 5.620175 8.837373 38 H 8.823227 10.887585 5.825353 3.481971 9.999498 39 H 7.091797 9.350391 4.862276 3.484480 8.222622 40 H 5.509854 7.694915 2.492172 5.633038 6.771800 41 H 3.961249 4.908554 4.923707 10.758073 4.542982 42 H 6.478316 5.758527 8.249023 14.924085 6.354951 43 H 6.050868 5.203904 7.413685 14.634331 6.074963 44 H 3.282405 3.901268 3.764677 10.637420 4.106548 45 H 2.613206 4.194675 2.693772 8.933666 3.810661 46 H 5.622782 7.070286 2.925506 9.532136 6.709261 47 H 6.653949 7.842349 3.442656 10.483819 7.719861 48 H 5.885542 6.796043 4.133432 11.228566 6.765413 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436336 1.547783 0.000000 14 C 4.696382 2.529180 1.560434 0.000000 15 C 5.865377 3.896805 2.549785 1.529047 0.000000 16 C 5.366266 2.891883 2.504234 1.499542 2.477739 17 C 7.055533 4.643952 4.773097 3.903977 4.683674 18 C 6.702902 4.263219 4.239917 3.656831 4.326629 19 C 10.730893 8.838372 8.884820 8.882447 9.191994 20 C 7.543661 5.242778 5.251820 4.913121 5.438548 21 C 8.526914 6.306671 6.508795 6.130933 6.726429 22 C 9.481597 7.378979 7.568490 7.321337 7.830220 23 C 9.563741 7.550148 7.588012 7.508989 7.869152 24 C 8.701075 6.691063 6.546023 6.559006 6.807613 25 C 7.655415 5.490865 5.291806 5.200815 5.507416 26 C 3.285418 2.527528 1.516868 2.516053 3.004690 27 C 4.012994 3.634662 2.525448 3.555500 3.569374 28 C 4.594296 4.770250 3.793312 4.696536 4.573533 29 C 4.610242 5.105787 4.333937 5.072116 5.081793 30 C 3.982737 4.384465 3.832074 4.406082 4.702697 31 C 3.267997 3.082673 2.547075 3.133268 3.707961 32 H 3.122398 4.452602 5.121437 6.637236 7.566266 33 H 1.077265 2.825044 3.696302 4.708101 5.894031 34 H 4.693631 2.632545 1.919702 2.485207 3.015900 35 H 4.637684 2.754618 2.157690 1.089726 2.154199 36 H 7.921179 5.584534 5.822968 4.937064 5.689268 37 H 8.699708 6.482601 6.813150 6.305997 7.011231 38 H 10.306068 8.250253 8.534643 8.253740 8.806886 39 H 9.007042 7.137806 6.876290 7.026597 7.142730 40 H 7.115825 4.987100 4.558925 4.567118 4.734419 41 H 4.517806 3.892139 2.721474 3.781403 3.656765 42 H 5.433617 6.152776 5.413272 6.115522 6.038233 43 H 4.441305 5.042808 4.676275 5.094426 5.453791 44 H 2.642307 1.086435 2.182589 2.664599 4.135032 45 H 3.274042 1.087406 2.157157 2.844988 4.211326 46 H 6.178761 4.173372 2.770778 2.157402 1.088295 47 H 6.753108 4.686827 3.498805 2.163998 1.088418 48 H 5.816574 4.236164 2.804843 2.165266 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222943 1.367327 0.000000 19 C 7.716245 6.598628 5.684846 0.000000 20 C 3.586408 2.530903 1.466113 4.218808 0.000000 21 C 4.713983 3.015917 2.496425 3.708662 1.398726 22 C 5.964500 4.393018 3.763986 2.446814 2.417086 23 C 6.305802 5.195762 4.257614 1.427237 2.791572 24 C 5.520899 4.937778 3.753298 2.446975 2.417452 25 C 4.140236 3.760633 2.478906 3.709735 1.398107 26 C 3.835226 6.192160 5.724315 10.263398 6.737369 27 C 4.829025 7.189603 6.533420 10.541576 7.367427 28 C 6.072255 8.468131 7.877782 11.884958 8.743562 29 C 6.522445 8.910946 8.509078 12.905200 9.520549 30 C 5.828071 8.133084 7.910502 12.686969 9.048356 31 C 4.498943 6.780094 6.559987 11.430299 7.715587 32 H 7.055006 8.491519 7.722563 10.091767 8.026225 33 H 5.476269 7.188312 7.020906 11.444587 8.013663 34 H 2.477800 4.222196 3.211614 7.092533 3.809384 35 H 2.117408 4.259053 4.326418 9.774866 5.691085 36 H 3.478919 1.076091 2.207045 6.598466 2.933859 37 H 4.824914 2.719837 2.721744 4.570933 2.155493 38 H 6.851598 5.051570 4.634997 2.666801 3.396734 39 H 6.157439 5.875393 4.619372 2.667672 3.397083 40 H 3.755501 4.031165 2.676361 4.581132 2.144024 41 H 4.849694 7.105765 6.273073 9.809509 6.926057 42 H 7.579715 9.970712 9.581139 13.927795 10.589094 43 H 6.472935 8.681424 8.600552 13.558811 9.809214 44 H 3.045675 4.663124 4.600403 9.538679 5.745171 45 H 2.629422 3.927513 3.453213 7.856541 4.313479 46 H 2.745257 4.784270 4.142030 8.473460 5.015602 47 H 2.699375 4.527254 4.395829 9.380069 5.560181 48 H 3.427710 5.714062 5.375588 10.151003 6.475634 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398588 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015888 9.055247 9.003811 7.891246 6.680196 27 C 8.708969 9.622354 9.375605 8.147250 7.054330 28 C 10.085903 11.003936 10.739466 9.492802 8.420497 29 C 10.820829 11.835715 11.699299 10.512310 9.362645 30 C 10.278464 11.387171 11.411152 10.322188 9.090546 31 C 8.922138 10.050127 10.129316 9.089891 7.830315 32 H 8.945915 9.509462 9.230398 8.339663 7.699825 33 H 8.978926 10.029753 10.218199 9.385284 8.257471 34 H 5.153443 6.031254 5.848691 4.709251 3.525539 35 H 6.801666 8.063657 8.378196 7.512123 6.140209 36 H 2.910894 4.235715 5.266981 5.287544 4.292782 37 H 1.080678 2.126284 3.378875 3.862813 3.393044 38 H 2.140407 1.080172 2.151511 3.398985 3.862443 39 H 3.862539 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861934 3.384332 2.136882 1.079676 41 H 8.290050 9.091650 8.712558 7.427771 6.432379 42 H 11.895498 12.901757 12.739636 11.533237 10.403186 43 H 10.988135 12.147097 12.256032 11.217140 9.955637 44 H 6.705981 7.876797 8.209097 7.450282 6.202384 45 H 5.305748 6.352910 6.569255 5.800827 4.634877 46 H 6.365140 7.340232 7.213015 6.060434 4.840760 47 H 6.750612 7.895033 8.042833 7.080927 5.780466 48 H 7.781882 8.869213 8.853070 7.736147 6.466577 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711196 2.385750 1.380329 32 H 5.149594 5.149198 5.730137 6.280965 6.275833 33 H 3.380959 4.288279 4.716054 4.429929 3.545449 34 H 3.182048 3.591201 4.972929 5.854774 5.615182 35 H 2.708616 3.937671 4.875911 4.948122 4.036922 36 H 7.235128 8.258239 9.529977 9.937613 9.111291 37 H 8.323960 9.154060 10.513214 11.133241 10.468525 38 H 10.034884 10.648831 12.031273 12.830889 12.334152 39 H 8.109425 8.183289 9.480754 10.594568 10.544435 40 H 5.853468 6.107354 7.455505 8.452958 8.277118 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396152 2.140283 1.079621 2.158441 43 H 3.400767 3.862819 3.371301 2.159251 1.079847 44 H 2.896236 4.194364 5.172800 5.233399 4.260446 45 H 3.444033 4.433389 5.669199 6.124973 5.452125 46 H 3.360010 3.612959 4.718074 5.485970 5.324541 47 H 3.996497 4.612455 5.524016 5.913605 5.448419 48 H 2.664221 3.039709 3.796378 4.215557 3.950420 31 32 33 34 35 31 C 0.000000 32 H 5.733443 0.000000 33 H 2.923034 4.152120 0.000000 34 H 4.416675 5.373901 5.236198 0.000000 35 H 2.802292 7.008348 4.401445 3.493625 0.000000 36 H 7.761620 9.337892 8.024315 5.258286 5.199079 37 H 9.094236 9.389603 9.049021 5.699746 6.827029 38 H 10.982639 10.326563 10.833139 7.060535 8.936067 39 H 9.384664 8.349719 9.759211 4.970045 8.039368 40 H 7.073628 7.171968 7.730760 2.701263 5.585713 41 H 3.358152 5.069530 4.986221 3.153184 4.414158 42 H 3.376682 6.966328 5.203505 6.903966 5.945638 43 H 2.129216 6.955909 3.776925 6.532770 4.528223 44 H 2.969391 5.152376 2.546120 3.532444 2.452454 45 H 4.131317 4.677443 3.708972 2.391548 3.254611 46 H 4.352981 7.437636 6.384571 2.558643 3.053945 47 H 4.501070 8.581885 6.690665 3.844833 2.509810 48 H 3.199783 7.601550 5.768456 3.657282 2.478300 36 37 38 39 40 36 H 0.000000 37 H 2.266509 0.000000 38 H 4.687856 2.450185 0.000000 39 H 6.302260 4.943057 4.290438 0.000000 40 H 4.766373 4.285161 4.942097 2.466785 0.000000 41 H 8.179015 8.846154 10.141866 7.359726 5.433537 42 H 10.992785 12.211327 13.901683 11.576857 9.474513 43 H 9.606754 11.093428 13.060300 11.493259 9.188495 44 H 5.523640 6.713925 8.682858 7.990042 5.784133 45 H 4.824691 5.494319 7.201911 6.325354 4.279424 46 H 5.801825 6.805617 8.361176 6.284896 3.967164 47 H 5.430322 6.940119 8.820138 7.494054 5.126216 48 H 6.718581 8.074016 9.858525 7.989542 5.623295 41 42 43 44 45 41 H 0.000000 42 H 4.276555 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653857 6.242871 4.712693 0.000000 45 H 4.477374 7.181865 6.118683 1.767529 0.000000 46 H 3.373996 6.437844 6.188018 4.650854 4.329036 47 H 4.722760 6.817277 6.074889 4.768512 4.904865 48 H 3.317558 5.104890 4.705949 4.427621 4.775499 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390047 0.0703933 0.0657192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4050874531 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.3652422954 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72303.chk" B after Tr= 0.000070 0.000003 -0.000010 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39334923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2907. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 2254 2084. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2907. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2406 1383. Error on total polarization charges = 0.00935 SCF Done: E(RPW6B95D3) = -1797.55699434 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 -0.000000065 0.000004450 0.000001602 2 9 0.000002436 0.000003475 0.000001574 3 9 -0.000001690 -0.000001478 -0.000000860 4 8 -0.000000516 -0.000001101 -0.000000518 5 7 0.000003317 -0.000000999 0.000000428 6 7 0.000003391 -0.000002796 -0.000000182 7 7 0.000005970 -0.000002257 0.000000362 8 7 -0.000001286 0.000001083 -0.000000130 9 7 -0.000003263 -0.000006345 -0.000002721 10 6 0.000004931 -0.000003390 -0.000000631 11 6 0.000005097 -0.000001236 0.000000530 12 6 0.000002639 0.000000634 0.000000663 13 6 -0.000000258 0.000000995 0.000000298 14 6 -0.000000632 0.000002667 0.000000587 15 6 -0.000003146 0.000002771 0.000000393 16 6 -0.000000517 0.000002219 0.000000865 17 6 -0.000000456 0.000002916 0.000000931 18 6 -0.000000976 0.000001168 0.000000213 19 6 -0.000002945 -0.000004926 -0.000002377 20 6 -0.000001510 -0.000000448 -0.000000525 21 6 -0.000000957 -0.000000429 -0.000000139 22 6 -0.000001455 -0.000001932 -0.000000923 23 6 -0.000002302 -0.000003583 -0.000001476 24 6 -0.000002956 -0.000003489 -0.000001718 25 6 -0.000002314 -0.000002076 -0.000001199 26 6 0.000000366 0.000000796 0.000000349 27 6 -0.000000860 -0.000000434 -0.000000020 28 6 -0.000000838 -0.000000052 -0.000000346 29 6 0.000000339 0.000001177 0.000000478 30 6 0.000001248 0.000002488 0.000001352 31 6 0.000001400 0.000002339 0.000000874 32 1 0.000005182 -0.000005183 -0.000000798 33 1 0.000005484 0.000000979 0.000001246 34 1 -0.000001058 -0.000000928 -0.000000518 35 1 0.000000020 0.000003728 0.000001327 36 1 -0.000000159 0.000003444 0.000001197 37 1 -0.000000204 0.000000742 0.000000245 38 1 -0.000001046 -0.000001876 -0.000000834 39 1 -0.000003652 -0.000004764 -0.000002307 40 1 -0.000002835 -0.000002076 -0.000001205 41 1 -0.000001553 -0.000001522 -0.000000750 42 1 0.000000285 0.000001329 0.000000486 43 1 0.000002183 0.000003635 0.000001623 44 1 0.000003342 0.000001838 0.000001238 45 1 0.000002376 -0.000000040 0.000000342 46 1 -0.000003770 0.000001500 -0.000000166 47 1 -0.000003726 0.000004086 0.000000710 48 1 -0.000003065 0.000002898 0.000000429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006345 RMS 0.000002239 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 0.000000093 Search for a local minimum. Step number 270 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 270 DE= 7.00D-11 DEPred=-4.45D-11 R=-1.57D+00 Trust test=-1.57D+00 RLast= 1.67D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00211 0.00264 0.00323 0.00431 0.00631 Eigenvalues --- 0.00921 0.01144 0.01384 0.01691 0.01792 Eigenvalues --- 0.01830 0.01881 0.01928 0.02110 0.02123 Eigenvalues --- 0.02183 0.02194 0.02229 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02281 0.02293 Eigenvalues --- 0.02302 0.02311 0.02323 0.02327 0.02526 Eigenvalues --- 0.02623 0.02733 0.03010 0.03902 0.04645 Eigenvalues --- 0.04997 0.05163 0.05397 0.05474 0.05624 Eigenvalues --- 0.05702 0.05758 0.06036 0.06520 0.06862 Eigenvalues --- 0.07568 0.08214 0.08309 0.09630 0.12849 Eigenvalues --- 0.15395 0.15573 0.15894 0.15913 0.15989 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16050 0.16075 0.16222 0.17010 0.17394 Eigenvalues --- 0.19015 0.19377 0.21113 0.22057 0.22177 Eigenvalues --- 0.22887 0.22962 0.23283 0.23914 0.23939 Eigenvalues --- 0.24476 0.24620 0.24800 0.24989 0.25010 Eigenvalues --- 0.25412 0.25623 0.25834 0.26269 0.27256 Eigenvalues --- 0.29525 0.29963 0.30954 0.31587 0.32093 Eigenvalues --- 0.33590 0.34704 0.34901 0.34971 0.35061 Eigenvalues --- 0.35188 0.35234 0.35379 0.35842 0.35947 Eigenvalues --- 0.35964 0.35989 0.36025 0.36107 0.36164 Eigenvalues --- 0.36411 0.36486 0.36621 0.37146 0.38440 Eigenvalues --- 0.39363 0.40836 0.41728 0.42528 0.42937 Eigenvalues --- 0.43307 0.43911 0.46111 0.46274 0.46929 Eigenvalues --- 0.47178 0.47424 0.47598 0.48230 0.48319 Eigenvalues --- 0.48830 0.49394 0.50583 0.52263 0.53009 Eigenvalues --- 0.53255 0.53781 0.54857 0.55856 0.60373 Eigenvalues --- 0.63716 0.68416 1.28941 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-1.66998769D-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: 0.43877 0.56123 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002492 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27244 0.00000 0.00000 -0.00000 0.00000 3.27244 R2 3.23561 0.00000 -0.00000 -0.00000 -0.00000 3.23561 R3 2.56298 -0.00000 -0.00000 0.00000 -0.00000 2.56298 R4 2.53867 0.00000 0.00000 -0.00000 0.00000 2.53867 R5 2.65388 0.00000 0.00000 0.00000 0.00000 2.65388 R6 1.83695 -0.00000 -0.00000 0.00000 -0.00000 1.83695 R7 2.54841 -0.00000 0.00000 0.00000 0.00000 2.54841 R8 2.53797 -0.00000 -0.00000 0.00000 -0.00000 2.53797 R9 2.72467 -0.00000 -0.00000 -0.00000 -0.00000 2.72467 R10 2.49224 0.00000 0.00000 0.00000 0.00000 2.49224 R11 2.56254 -0.00000 -0.00000 -0.00000 -0.00000 2.56254 R12 2.49072 0.00000 0.00000 -0.00000 -0.00000 2.49072 R13 2.45905 -0.00000 -0.00000 0.00000 -0.00000 2.45905 R14 2.60084 0.00000 0.00000 0.00000 0.00000 2.60084 R15 2.19069 0.00000 0.00000 0.00000 0.00000 2.19069 R16 2.03591 0.00000 0.00000 -0.00000 0.00000 2.03591 R17 2.03574 -0.00000 -0.00000 0.00000 -0.00000 2.03574 R18 2.92489 -0.00000 -0.00000 -0.00000 -0.00000 2.92489 R19 2.05307 -0.00000 -0.00000 -0.00000 -0.00000 2.05307 R20 2.05490 -0.00000 -0.00000 0.00000 -0.00000 2.05490 R21 2.94879 -0.00000 -0.00000 -0.00000 -0.00000 2.94879 R22 2.86647 -0.00000 -0.00000 -0.00000 -0.00000 2.86647 R23 2.88948 0.00000 0.00000 -0.00000 0.00000 2.88948 R24 2.83372 0.00000 0.00000 0.00000 0.00000 2.83372 R25 2.05928 -0.00000 -0.00000 -0.00000 -0.00000 2.05928 R26 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R27 2.05681 -0.00000 -0.00000 -0.00000 -0.00000 2.05681 R28 2.05699 0.00000 -0.00000 0.00000 0.00000 2.05699 R29 2.58387 0.00000 0.00000 -0.00000 0.00000 2.58387 R30 2.03352 0.00000 -0.00000 -0.00000 -0.00000 2.03352 R31 2.77055 0.00000 0.00000 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-3.14104 D97 0.00088 0.00000 0.00000 -0.00000 0.00000 0.00088 D98 -3.13377 0.00000 0.00000 0.00000 0.00000 -3.13377 D99 3.13999 0.00000 0.00000 -0.00000 0.00000 3.13999 D100 0.00534 -0.00000 0.00000 -0.00000 0.00000 0.00534 D101 3.13376 -0.00000 -0.00000 0.00000 -0.00000 3.13375 D102 -0.01042 -0.00000 -0.00000 0.00000 -0.00000 -0.01043 D103 -0.00195 -0.00000 0.00000 0.00000 0.00000 -0.00195 D104 3.13706 0.00000 0.00000 -0.00000 0.00000 3.13706 D105 0.02910 -0.00000 0.00000 -0.00000 0.00000 0.02911 D106 -3.13401 0.00000 0.00000 -0.00000 0.00000 -3.13400 D107 -3.11849 -0.00000 -0.00000 -0.00000 -0.00000 -3.11849 D108 0.00158 0.00000 -0.00000 -0.00000 -0.00000 0.00158 D109 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D110 -0.00111 0.00000 0.00000 0.00000 0.00000 -0.00111 D111 0.00276 0.00000 0.00000 0.00000 0.00000 0.00276 D112 -3.14010 -0.00000 -0.00000 0.00000 -0.00000 -3.14010 D113 -3.13831 -0.00000 -0.00000 -0.00000 -0.00000 -3.13831 D114 -0.00169 -0.00000 -0.00000 -0.00000 -0.00000 -0.00169 D115 0.00455 0.00000 -0.00000 -0.00000 -0.00000 0.00455 D116 3.14117 0.00000 -0.00000 -0.00000 -0.00000 3.14117 D117 -0.00481 -0.00000 -0.00000 -0.00000 -0.00000 -0.00481 D118 3.13355 0.00000 0.00000 0.00000 0.00000 3.13356 D119 -3.14136 -0.00000 -0.00000 0.00000 -0.00000 -3.14136 D120 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D121 3.12212 0.00000 0.00000 0.00000 0.00000 3.12212 D122 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D123 -0.01631 0.00000 -0.00000 0.00000 -0.00000 -0.01631 D124 -3.13658 -0.00000 0.00000 0.00000 0.00000 -3.13658 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.848582D-11 Optimization stopped. -- Number of steps exceeded, NStep= 270 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7317 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7122 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3563 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3434 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4044 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9721 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3486 -DE/DX = 0.0 ! ! R8 R(5,11) 1.343 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4418 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3188 -DE/DX = 0.0 ! ! R11 R(7,10) 1.356 -DE/DX = 0.0 ! ! R12 R(7,11) 1.318 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3013 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3763 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1593 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0774 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0773 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5478 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0864 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0874 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5604 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5169 -DE/DX = 0.0 ! ! R23 R(14,15) 1.529 -DE/DX = 0.0 ! ! R24 R(14,16) 1.4995 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0897 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0883 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0884 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0885 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3673 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0761 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4661 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4272 -DE/DX = 0.0 ! ! R33 R(20,21) 1.3987 -DE/DX = 0.0 ! ! R34 R(20,25) 1.3981 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3811 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0807 -DE/DX = 0.0 ! ! R37 R(22,23) 1.3986 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0802 -DE/DX = 0.0 ! ! R39 R(23,24) 1.3973 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3824 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0803 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0797 -DE/DX = 0.0 ! ! R43 R(26,27) 1.391 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3899 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3825 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0781 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3822 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3879 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0796 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3803 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0798 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.49 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.3384 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.7657 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.8406 -DE/DX = 0.0 ! ! A5 A(11,5,12) 128.2439 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.2344 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.2798 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.2099 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.2818 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.5264 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.1901 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.4364 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.5359 -DE/DX = 0.0 ! ! A14 A(7,11,33) 127.0235 -DE/DX = 0.0 ! ! A15 A(5,12,13) 112.9838 -DE/DX = 0.0 ! ! A16 A(5,12,44) 107.6577 -DE/DX = 0.0 ! ! A17 A(5,12,45) 107.9856 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.6807 -DE/DX = 0.0 ! ! A19 A(13,12,45) 108.6284 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.7979 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.6937 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.4586 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.9565 -DE/DX = 0.0 ! ! A24 A(12,13,14) 108.9189 -DE/DX = 0.0 ! ! A25 A(12,13,26) 111.1195 -DE/DX = 0.0 ! ! A26 A(14,13,26) 109.6857 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.2362 -DE/DX = 0.0 ! ! A28 A(13,14,16) 109.8308 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.6856 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.7896 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.5489 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.6901 -DE/DX = 0.0 ! ! A33 A(14,15,46) 109.8853 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.4006 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.4957 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.7968 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.6744 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.5405 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.7699 -DE/DX = 0.0 ! ! A40 A(1,16,14) 123.1794 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.0488 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.5445 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.6583 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.7892 -DE/DX = 0.0 ! ! A45 A(8,18,17) 113.9826 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.4876 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.528 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.226 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.8549 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.919 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.8014 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.2252 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.9684 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.7588 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.3391 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.9007 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.9624 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.0625 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.975 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.7595 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.9042 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.3361 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.7854 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.278 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.9354 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.504 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.3271 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.1679 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.7165 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.7554 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.528 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.5379 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.8594 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.6027 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.1982 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.2774 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.5238 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.0433 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.5839 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.3725 -DE/DX = 0.0 ! ! A81 A(2,31,26) 118.8412 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.8772 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.2706 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9679 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0169 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0209 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 179.5243 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.3086 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.7518 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 70.6488 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -49.4231 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -168.739 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.3666 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 176.2617 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.4718 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.7828 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -176.031 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 4.6579 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -77.72 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 159.7599 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 42.4451 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 97.3595 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -25.1606 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -142.4754 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.1571 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.373 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.1122 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6336 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.3441 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.6166 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.3459 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -179.85 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.5974 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.8585 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 71.3459 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) -167.6484 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -46.7093 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) -167.838 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -46.8323 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 74.1069 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -48.4506 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 72.5551 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) -166.5057 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -56.0268 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 65.727 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -176.0736 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) -176.563 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -54.8092 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 63.3902 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 61.6233 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -176.6229 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -58.4235 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) 4.7526 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -175.6027 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 124.4518 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -55.9036 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -115.0611 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 64.5835 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 58.4198 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 178.426 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -61.4947 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -63.358 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 56.6482 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 176.7275 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 177.3568 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.6371 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.4423 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 131.7151 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -48.8271 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -105.6709 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 73.7868 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 14.1394 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -166.4028 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.571 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) 179.9229 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 178.3921 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.1141 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 168.7002 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -11.2509 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -11.8182 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 168.2308 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.7257 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.0938 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.3228 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.8577 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.8846 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) -0.28 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.1632 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.7678 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.2659 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8395 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.9248 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.6488 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.8163 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) -0.0471 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.2407 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.6227 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) -179.9733 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.1685 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.11 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) -179.9683 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) 0.0503 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.5517 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.908 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.3059 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) 179.5508 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) -0.5973 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.1117 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.7402 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) 1.6677 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) -179.5652 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -178.6765 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.0907 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) -179.9914 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.0638 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.158 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.9144 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.8118 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) -0.0969 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.2608 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.9757 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) -0.2755 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.5395 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9866 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) -0.1717 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 178.8845 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) 0.1063 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.9346 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.7128 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901837 8.101468 6.704193 2 9 0 -1.704620 11.027358 3.033252 3 9 0 2.317935 9.179463 -0.077770 4 8 0 1.178731 8.316893 4.486444 5 7 0 1.080390 11.284854 4.982751 6 7 0 2.362988 11.070276 5.339832 7 7 0 2.165338 13.019828 4.214722 8 7 0 -0.479053 7.325812 6.511554 9 7 0 3.573583 4.012777 12.031505 10 6 0 2.969485 12.137819 4.858337 11 6 0 0.983799 12.443682 4.310792 12 6 0 0.046628 10.313031 5.239235 13 6 0 0.063804 9.133610 4.237086 14 6 0 -1.256561 8.316960 4.394161 15 6 0 -1.258381 7.086933 3.485858 16 6 0 -1.425892 7.893466 5.822658 17 6 0 -2.170080 7.374658 8.070923 18 6 0 -0.876432 7.028207 7.795194 19 6 0 2.818871 4.523992 11.315296 20 6 0 0.069649 6.386333 8.713027 21 6 0 -0.205974 6.278630 10.080093 22 6 0 0.689057 5.667191 10.935970 23 6 0 1.889056 5.153217 10.434090 24 6 0 2.177836 5.258732 9.070989 25 6 0 1.273007 5.869893 8.223211 26 6 0 0.190203 9.631055 2.809690 27 6 0 1.219923 9.176787 1.992223 28 6 0 1.314270 9.633895 0.690924 29 6 0 0.417215 10.536754 0.151832 30 6 0 -0.612049 11.000297 0.959359 31 6 0 -0.703506 10.541401 2.257957 32 1 0 4.029039 12.287956 4.982830 33 1 0 0.047214 12.817231 3.931620 34 1 0 1.001550 7.861345 5.326686 35 1 0 -2.084775 8.971383 4.123427 36 1 0 -2.727152 7.231296 8.980369 37 1 0 -1.121296 6.686859 10.484323 38 1 0 0.469787 5.590409 11.990862 39 1 0 3.104833 4.860879 8.684477 40 1 0 1.489981 5.946516 7.168340 41 1 0 1.939331 8.473081 2.378990 42 1 0 0.526721 10.869029 -0.869531 43 1 0 -1.338830 11.711836 0.596632 44 1 0 -0.907936 10.830771 5.206136 45 1 0 0.197134 9.919327 6.241631 46 1 0 -0.406006 6.452268 3.720466 47 1 0 -2.172321 6.512825 3.626458 48 1 0 -1.194016 7.384731 2.440852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844582 0.000000 3 F 8.625724 5.410557 0.000000 4 O 4.649285 4.215697 4.782663 0.000000 5 N 5.381026 3.409271 5.618991 3.010778 0.000000 6 N 6.196264 4.676279 5.738259 3.116385 1.348558 7 N 7.487590 4.510253 5.761699 4.812986 2.185662 8 N 2.551202 5.225135 7.394481 2.798492 4.521406 9 N 9.328918 12.571091 13.225197 9.010475 10.429959 10 C 7.360145 5.139194 5.791506 4.236104 2.076466 11 C 6.299315 3.296312 5.629789 4.135123 1.343035 12 C 3.966177 2.905769 5.891889 2.415144 1.441835 13 C 3.993365 2.857066 4.868387 1.404375 2.493454 14 C 2.844226 3.065793 5.789568 2.437040 3.823110 15 C 3.753387 3.991358 5.465178 2.907489 5.033198 16 C 1.731700 4.204730 7.105286 2.957840 4.299814 17 C 1.712212 6.239952 9.476329 4.995081 5.949117 18 C 2.538590 6.273372 8.764442 4.102710 5.464250 19 C 8.172338 11.460716 12.317723 7.981815 9.425110 20 C 3.975780 7.546323 9.493918 4.777146 6.239556 21 C 4.689042 8.628692 10.861267 6.112350 7.259469 22 C 6.060376 9.844492 11.674406 6.989784 8.194638 23 C 6.749590 10.109028 11.264714 6.774060 8.244271 24 C 6.283784 9.208951 9.954474 5.600768 7.364253 25 C 4.971586 7.899455 8.997300 4.467675 6.313437 26 C 5.202644 2.364318 3.615052 2.348556 2.872225 27 C 6.351999 3.614044 2.343183 2.638609 3.661513 28 C 7.502220 4.067178 1.343407 4.019806 4.604362 29 C 7.738227 3.611850 2.346847 4.929153 4.933278 30 C 6.830041 2.344243 3.602206 4.779946 4.374129 31 C 5.527653 1.356269 4.054578 3.668434 3.340585 32 H 8.278092 6.185855 6.180637 4.913247 3.114602 33 H 6.214699 2.660757 5.870667 4.673457 2.126148 34 H 4.146277 4.754665 5.716507 0.972072 3.441645 35 H 2.843360 2.357973 6.089106 3.348224 4.013583 36 H 2.443090 7.129085 10.549793 6.052255 6.849062 37 H 4.411443 8.642838 11.384164 6.627343 7.500418 38 H 6.754416 10.701740 12.725912 8.015772 9.050588 39 H 7.106548 9.648453 9.800324 5.768655 7.685610 40 H 4.913991 7.288305 7.977692 3.592788 5.782941 41 H 6.502491 4.497863 2.584180 2.245946 3.927266 42 H 8.762175 4.498407 2.586498 5.968668 5.893103 43 H 7.264988 2.557231 4.498852 5.744075 5.027224 44 H 3.697149 2.322666 6.407240 3.345403 2.051714 45 H 3.622457 3.890770 6.706715 2.571383 2.056595 46 H 4.225123 4.805218 5.411473 2.564164 5.211201 47 H 3.539553 4.577297 6.402708 3.901767 5.932277 48 H 4.648273 3.725639 4.679564 3.268532 5.181228 6 7 8 9 10 6 N 0.000000 7 N 2.259578 0.000000 8 N 4.844702 6.685063 0.000000 9 N 9.800628 12.008839 7.607228 0.000000 10 C 1.318834 1.356036 6.146621 10.855209 0.000000 11 C 2.201666 1.318032 5.759851 11.721628 2.082381 12 C 2.439070 3.586825 3.289166 9.912999 3.466703 13 C 3.202026 4.418104 2.955677 9.964659 4.225424 14 C 4.645016 5.818811 2.463787 10.009261 5.716108 15 C 5.693730 6.888567 3.133568 10.287196 6.728299 16 C 4.967982 6.462351 1.301273 8.865905 6.185772 17 C 6.454855 8.095313 2.300781 7.744554 7.708667 18 C 5.732448 7.613913 1.376303 6.844105 7.037353 19 C 8.875125 11.091641 6.465481 1.159261 9.984256 20 C 6.211052 8.284318 2.455643 5.378068 7.506482 21 C 7.213148 9.244968 3.729026 4.819456 8.466425 22 C 7.956892 10.070543 4.867336 3.501110 9.165533 23 C 7.822254 10.031971 5.070937 2.586498 9.002277 24 C 6.908680 9.155223 4.228781 3.502166 8.105244 25 C 6.045322 8.245351 2.849419 4.821269 7.313502 26 C 3.632351 4.166420 4.412012 11.316103 4.266758 27 C 4.012280 4.538974 5.170782 11.532298 4.476973 28 C 4.977485 4.960445 6.513293 12.857303 5.135826 29 C 5.566509 5.072343 7.180495 13.915874 5.588262 30 C 5.295686 4.731784 6.659309 13.745449 5.415106 31 C 4.379617 4.266357 5.336991 12.507544 4.775080 32 H 2.094259 2.144529 6.876246 10.879790 1.077355 33 H 3.224549 2.146542 6.090049 12.472442 3.140075 34 H 3.485818 5.403778 1.970506 8.147479 4.730787 35 H 5.066319 5.870409 3.315025 10.915240 6.009322 36 H 7.341716 8.952930 3.340348 7.705034 8.574193 37 H 7.603970 9.498229 4.074755 5.620175 8.837373 38 H 8.823227 10.887585 5.825353 3.481971 9.999498 39 H 7.091797 9.350391 4.862276 3.484480 8.222622 40 H 5.509854 7.694915 2.492172 5.633038 6.771800 41 H 3.961249 4.908554 4.923707 10.758073 4.542982 42 H 6.478316 5.758527 8.249023 14.924085 6.354951 43 H 6.050868 5.203904 7.413685 14.634331 6.074963 44 H 3.282405 3.901268 3.764677 10.637420 4.106548 45 H 2.613206 4.194675 2.693772 8.933666 3.810661 46 H 5.622782 7.070286 2.925506 9.532136 6.709261 47 H 6.653949 7.842349 3.442656 10.483819 7.719861 48 H 5.885542 6.796043 4.133432 11.228566 6.765413 11 12 13 14 15 11 C 0.000000 12 C 2.505987 0.000000 13 C 3.436336 1.547783 0.000000 14 C 4.696382 2.529180 1.560434 0.000000 15 C 5.865377 3.896805 2.549785 1.529047 0.000000 16 C 5.366266 2.891883 2.504234 1.499542 2.477739 17 C 7.055533 4.643952 4.773097 3.903977 4.683674 18 C 6.702902 4.263219 4.239917 3.656831 4.326629 19 C 10.730893 8.838372 8.884820 8.882447 9.191994 20 C 7.543661 5.242778 5.251820 4.913121 5.438548 21 C 8.526914 6.306671 6.508795 6.130933 6.726429 22 C 9.481597 7.378979 7.568490 7.321337 7.830220 23 C 9.563741 7.550148 7.588012 7.508989 7.869152 24 C 8.701075 6.691063 6.546023 6.559006 6.807613 25 C 7.655415 5.490865 5.291806 5.200815 5.507416 26 C 3.285418 2.527528 1.516868 2.516053 3.004690 27 C 4.012994 3.634662 2.525448 3.555500 3.569374 28 C 4.594296 4.770250 3.793312 4.696536 4.573533 29 C 4.610242 5.105787 4.333937 5.072116 5.081793 30 C 3.982737 4.384465 3.832074 4.406082 4.702697 31 C 3.267997 3.082673 2.547075 3.133268 3.707961 32 H 3.122398 4.452602 5.121437 6.637236 7.566266 33 H 1.077265 2.825044 3.696302 4.708101 5.894031 34 H 4.693631 2.632545 1.919702 2.485207 3.015900 35 H 4.637684 2.754618 2.157690 1.089726 2.154199 36 H 7.921179 5.584534 5.822968 4.937064 5.689268 37 H 8.699708 6.482601 6.813150 6.305997 7.011231 38 H 10.306068 8.250253 8.534643 8.253740 8.806886 39 H 9.007042 7.137806 6.876290 7.026597 7.142730 40 H 7.115825 4.987100 4.558925 4.567118 4.734419 41 H 4.517806 3.892139 2.721474 3.781403 3.656765 42 H 5.433617 6.152776 5.413272 6.115522 6.038233 43 H 4.441305 5.042808 4.676275 5.094426 5.453791 44 H 2.642307 1.086435 2.182589 2.664599 4.135032 45 H 3.274042 1.087406 2.157157 2.844988 4.211326 46 H 6.178761 4.173372 2.770778 2.157402 1.088295 47 H 6.753108 4.686827 3.498805 2.163998 1.088418 48 H 5.816574 4.236164 2.804843 2.165266 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424391 0.000000 18 C 2.222943 1.367327 0.000000 19 C 7.716245 6.598628 5.684846 0.000000 20 C 3.586408 2.530903 1.466113 4.218808 0.000000 21 C 4.713983 3.015917 2.496425 3.708662 1.398726 22 C 5.964500 4.393018 3.763986 2.446814 2.417086 23 C 6.305802 5.195762 4.257614 1.427237 2.791572 24 C 5.520899 4.937778 3.753298 2.446975 2.417452 25 C 4.140236 3.760633 2.478906 3.709735 1.398107 26 C 3.835226 6.192160 5.724315 10.263398 6.737369 27 C 4.829025 7.189603 6.533420 10.541576 7.367427 28 C 6.072255 8.468131 7.877782 11.884958 8.743562 29 C 6.522445 8.910946 8.509078 12.905200 9.520549 30 C 5.828071 8.133084 7.910502 12.686969 9.048356 31 C 4.498943 6.780094 6.559987 11.430299 7.715587 32 H 7.055006 8.491519 7.722563 10.091767 8.026225 33 H 5.476269 7.188312 7.020906 11.444587 8.013663 34 H 2.477800 4.222196 3.211614 7.092533 3.809384 35 H 2.117408 4.259053 4.326418 9.774866 5.691085 36 H 3.478919 1.076091 2.207045 6.598466 2.933859 37 H 4.824914 2.719837 2.721744 4.570933 2.155493 38 H 6.851598 5.051570 4.634997 2.666801 3.396734 39 H 6.157439 5.875393 4.619372 2.667672 3.397083 40 H 3.755501 4.031165 2.676361 4.581132 2.144024 41 H 4.849694 7.105765 6.273073 9.809509 6.926057 42 H 7.579715 9.970712 9.581139 13.927795 10.589094 43 H 6.472935 8.681424 8.600552 13.558811 9.809214 44 H 3.045675 4.663124 4.600403 9.538679 5.745171 45 H 2.629422 3.927513 3.453213 7.856541 4.313479 46 H 2.745257 4.784270 4.142030 8.473460 5.015602 47 H 2.699375 4.527254 4.395829 9.380069 5.560181 48 H 3.427710 5.714062 5.375588 10.151003 6.475634 21 22 23 24 25 21 C 0.000000 22 C 1.381110 0.000000 23 C 2.404375 1.398588 0.000000 24 C 2.782271 2.421044 1.397345 0.000000 25 C 2.408830 2.782292 2.404397 1.382375 0.000000 26 C 8.015888 9.055247 9.003811 7.891246 6.680196 27 C 8.708969 9.622354 9.375605 8.147250 7.054330 28 C 10.085903 11.003936 10.739466 9.492802 8.420497 29 C 10.820829 11.835715 11.699299 10.512310 9.362645 30 C 10.278464 11.387171 11.411152 10.322188 9.090546 31 C 8.922138 10.050127 10.129316 9.089891 7.830315 32 H 8.945915 9.509462 9.230398 8.339663 7.699825 33 H 8.978926 10.029753 10.218199 9.385284 8.257471 34 H 5.153443 6.031254 5.848691 4.709251 3.525539 35 H 6.801666 8.063657 8.378196 7.512123 6.140209 36 H 2.910894 4.235715 5.266981 5.287544 4.292782 37 H 1.080678 2.126284 3.378875 3.862813 3.393044 38 H 2.140407 1.080172 2.151511 3.398985 3.862443 39 H 3.862539 3.399313 2.150516 1.080279 2.141602 40 H 3.385980 3.861934 3.384332 2.136882 1.079676 41 H 8.290050 9.091650 8.712558 7.427771 6.432379 42 H 11.895498 12.901757 12.739636 11.533237 10.403186 43 H 10.988135 12.147097 12.256032 11.217140 9.955637 44 H 6.705981 7.876797 8.209097 7.450282 6.202384 45 H 5.305748 6.352910 6.569255 5.800827 4.634877 46 H 6.365140 7.340232 7.213015 6.060434 4.840760 47 H 6.750612 7.895033 8.042833 7.080927 5.780466 48 H 7.781882 8.869213 8.853070 7.736147 6.466577 26 27 28 29 30 26 C 0.000000 27 C 1.391020 0.000000 28 C 2.398480 1.382472 0.000000 29 C 2.817096 2.425054 1.382201 0.000000 30 C 2.437654 2.783545 2.376935 1.387933 0.000000 31 C 1.389911 2.373261 2.711196 2.385750 1.380329 32 H 5.149594 5.149198 5.730137 6.280965 6.275833 33 H 3.380959 4.288279 4.716054 4.429929 3.545449 34 H 3.182048 3.591201 4.972929 5.854774 5.615182 35 H 2.708616 3.937671 4.875911 4.948122 4.036922 36 H 7.235128 8.258239 9.529977 9.937613 9.111291 37 H 8.323960 9.154060 10.513214 11.133241 10.468525 38 H 10.034884 10.648831 12.031273 12.830889 12.334152 39 H 8.109425 8.183289 9.480754 10.594568 10.544435 40 H 5.853468 6.107354 7.455505 8.452958 8.277118 41 H 2.141461 1.078118 2.141905 3.396441 3.861569 42 H 3.896472 3.396152 2.140283 1.079621 2.158441 43 H 3.400767 3.862819 3.371301 2.159251 1.079847 44 H 2.896236 4.194364 5.172800 5.233399 4.260446 45 H 3.444033 4.433389 5.669199 6.124973 5.452125 46 H 3.360010 3.612959 4.718074 5.485970 5.324541 47 H 3.996497 4.612455 5.524016 5.913605 5.448419 48 H 2.664221 3.039709 3.796378 4.215557 3.950420 31 32 33 34 35 31 C 0.000000 32 H 5.733443 0.000000 33 H 2.923034 4.152120 0.000000 34 H 4.416675 5.373901 5.236198 0.000000 35 H 2.802292 7.008348 4.401445 3.493625 0.000000 36 H 7.761620 9.337892 8.024315 5.258286 5.199079 37 H 9.094236 9.389603 9.049021 5.699746 6.827029 38 H 10.982639 10.326563 10.833139 7.060535 8.936067 39 H 9.384664 8.349719 9.759211 4.970045 8.039368 40 H 7.073628 7.171968 7.730760 2.701263 5.585713 41 H 3.358152 5.069530 4.986221 3.153184 4.414158 42 H 3.376682 6.966328 5.203505 6.903966 5.945638 43 H 2.129216 6.955909 3.776925 6.532770 4.528223 44 H 2.969391 5.152376 2.546120 3.532444 2.452454 45 H 4.131317 4.677443 3.708972 2.391548 3.254611 46 H 4.352981 7.437636 6.384571 2.558643 3.053945 47 H 4.501070 8.581885 6.690665 3.844833 2.509810 48 H 3.199783 7.601550 5.768456 3.657282 2.478300 36 37 38 39 40 36 H 0.000000 37 H 2.266509 0.000000 38 H 4.687856 2.450185 0.000000 39 H 6.302260 4.943057 4.290438 0.000000 40 H 4.766373 4.285161 4.942097 2.466785 0.000000 41 H 8.179015 8.846154 10.141866 7.359726 5.433537 42 H 10.992785 12.211327 13.901683 11.576857 9.474513 43 H 9.606754 11.093428 13.060300 11.493259 9.188495 44 H 5.523640 6.713925 8.682858 7.990042 5.784133 45 H 4.824691 5.494319 7.201911 6.325354 4.279424 46 H 5.801825 6.805617 8.361176 6.284896 3.967164 47 H 5.430322 6.940119 8.820138 7.494054 5.126216 48 H 6.718581 8.074016 9.858525 7.989542 5.623295 41 42 43 44 45 41 H 0.000000 42 H 4.276555 0.000000 43 H 4.940919 2.517983 0.000000 44 H 4.653857 6.242871 4.712693 0.000000 45 H 4.477374 7.181865 6.118683 1.767529 0.000000 46 H 3.373996 6.437844 6.188018 4.650854 4.329036 47 H 4.722760 6.817277 6.074889 4.768512 4.904865 48 H 3.317558 5.104890 4.705949 4.427621 4.775499 46 47 48 46 H 0.000000 47 H 1.769852 0.000000 48 H 1.768576 1.767191 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2390047 0.0703933 0.0657192 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.31126 -24.91593 -24.90077 -19.32011 -14.57137 Alpha occ. eigenvalues -- -14.50441 -14.50399 -14.48723 -14.47221 -10.40458 Alpha occ. eigenvalues -- -10.40010 -10.39676 -10.39601 -10.37414 -10.36725 Alpha occ. eigenvalues -- -10.36038 -10.36038 -10.35761 -10.35589 -10.35301 Alpha occ. eigenvalues -- -10.34757 -10.34348 -10.34068 -10.33877 -10.33803 Alpha occ. eigenvalues -- -10.33205 -10.33138 -10.32891 -10.32879 -10.32522 Alpha occ. eigenvalues -- -10.30546 -8.09885 -6.03556 -6.03207 -6.02952 Alpha occ. eigenvalues -- -1.27303 -1.26215 -1.11502 -1.07310 -1.01820 Alpha occ. eigenvalues -- -0.94292 -0.93627 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-0.307846 4 O -0.582484 5 N -0.297405 6 N -0.285486 7 N -0.510984 8 N -0.520960 9 N -0.511774 10 C 0.204603 11 C 0.284881 12 C -0.050474 13 C 0.216943 14 C -0.143961 15 C -0.319199 16 C 0.063276 17 C -0.363599 18 C 0.263243 19 C 0.257750 20 C 0.068268 21 C -0.130475 22 C -0.090715 23 C 0.046163 24 C -0.085395 25 C -0.122150 26 C -0.012784 27 C -0.153465 28 C 0.345968 29 C -0.153513 30 C -0.149947 31 C 0.313489 32 H 0.139695 33 H 0.161200 34 H 0.342900 35 H 0.146067 36 H 0.183528 37 H 0.134177 38 H 0.148265 39 H 0.148336 40 H 0.143189 41 H 0.154179 42 H 0.146007 43 H 0.148369 44 H 0.156017 45 H 0.160470 46 H 0.133888 47 H 0.131710 48 H 0.133963 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.325944 2 F -0.309873 3 F -0.307846 4 O -0.239583 5 N -0.297405 6 N -0.285486 7 N -0.510984 8 N -0.520960 9 N -0.511774 10 C 0.344298 11 C 0.446081 12 C 0.266013 13 C 0.216943 14 C 0.002106 15 C 0.080363 16 C 0.063276 17 C -0.180071 18 C 0.263243 19 C 0.257750 20 C 0.068268 21 C 0.003702 22 C 0.057550 23 C 0.046163 24 C 0.062941 25 C 0.021039 26 C -0.012784 27 C 0.000714 28 C 0.345968 29 C -0.007505 30 C -0.001578 31 C 0.313489 Electronic spatial extent (au): = 100066.9577 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.5314 Y= 0.4956 Z= -1.9518 Tot= 10.7222 Quadrupole moment (field-independent basis, Debye-Ang): XX= -193.5667 YY= -200.8119 ZZ= -218.6308 XY= -85.0976 XZ= -80.4306 YZ= 5.7545 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.7698 YY= 3.5246 ZZ= -14.2944 XY= -85.0976 XZ= -80.4306 YZ= 5.7545 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -260.5447 YYY= -5211.3138 ZZZ= -3746.3644 XYY= -884.4223 XXY= -1600.3355 XXZ= -1163.3095 XZZ= -904.3569 YZZ= -1412.5469 YYZ= -1077.3255 XYZ= -496.2646 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3571.5643 YYYY= -96299.4073 ZZZZ= -57048.5218 XXXY= -1813.3978 XXXZ= -2352.8329 YYYX= -10412.4334 YYYZ= -25799.8682 ZZZX= -11165.2238 ZZZY= -22263.0752 XXYY= -15248.0856 XXZZ= -10338.0132 YYZZ= -20318.6202 XXYZ= -8025.0224 YYXZ= -4384.3232 ZZXY= -4821.7810 N-N= 3.134365242295D+03 E-N=-1.047226051189D+04 KE= 1.783956460213D+03 A CHEMICAL PHYSICIST MAKES PRECISE MEASUREMENTS ON IMPURE COMPOUNDS. A THEORETICAL PHYSICAL CHEMIST MAKES IMPRECISE MEASUREMENTS ON PURE COMPOUNDS. AN EXPERIMENTAL PHYSICAL CHEMIST MAKES IMPRECISE MEASUREMENTS ON IMPURE COMPOUNDS. Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Mon Feb 19 17:09:59 2024. Job cpu time: 2 days 7 hours 41 minutes 27.9 seconds. Elapsed time: 0 days 13 hours 56 minutes 54.7 seconds. File lengths (MBytes): RWF= 386 Int= 0 D2E= 0 Chk= 29 Scr= 1